data_34340 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; P31-43 ; _BMRB_accession_number 34340 _BMRB_flat_file_name bmr34340.str _Entry_type original _Submission_date 2018-12-19 _Accession_date 2018-12-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Calvanese L. . . 2 D'Auria G. . . 3 Falcigno F. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-31 update BMRB 'update entry citation' 2019-03-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 34342 'peptide LGQQQAFPPQQPY' 34343 'peptide LGQQQPAPPQQPY' stop_ _Original_release_date 2019-03-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural insights on P31-43, a gliadin peptide able to promote an innate but not an adaptive response in celiac disease ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30912242 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Calvanese Luisa . . 2 Nanayakkara Merlin . . 3 Aitoro Rosita . . 4 Sanseverino Marina . . 5 Tornesello 'Anna Lucia' L. . 6 Falcigno Lucia . . 7 D'Auria Gabriella . . 8 Barone 'Maria Vittoria' V. . stop_ _Journal_abbreviation 'J. Pept. Sci.' _Journal_volume 25 _Journal_issue 5 _Journal_ASTM JPSIEI _Journal_ISSN 1075-2617 _Journal_CSD 1225 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e3161 _Page_last e3161 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name LEU-GLY-GLN-GLN-GLN-PRO-PHE-PRO-PRO-GLN-GLN-PRO-TYR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 1527.676 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence ; LGQQQPFPPQQPY ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 GLY 3 GLN 4 GLN 5 GLN 6 PRO 7 PHE 8 PRO 9 PRO 10 GLN 11 GLN 12 PRO 13 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.5 uM P31-43, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_ROESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 1 . mM pH 5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP H 1 'methyl protons' ppm 4.78 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-1H ROESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 LEU HA H 3.898 0.020 1 2 1 1 LEU HB2 H 1.571 0.020 1 3 1 1 LEU HB3 H 1.571 0.020 1 4 1 1 LEU HD1 H 0.793 0.020 1 5 1 1 LEU HD2 H 0.793 0.020 1 6 2 2 GLY H H 8.589 0.020 1 7 2 2 GLY HA2 H 3.851 0.020 1 8 2 2 GLY HA3 H 3.851 0.020 1 9 3 3 GLN H H 8.283 0.020 1 10 3 3 GLN HA H 4.176 0.020 1 11 3 3 GLN HB2 H 1.723 0.020 1 12 3 3 GLN HB3 H 1.723 0.020 1 13 3 3 GLN HG2 H 1.916 0.020 1 14 3 3 GLN HG3 H 2.189 0.020 2 15 4 4 GLN H H 8.372 0.020 1 16 4 4 GLN HA H 4.152 0.020 1 17 4 4 GLN HB2 H 1.904 0.020 2 18 4 4 GLN HB3 H 1.809 0.020 2 19 4 4 GLN HG2 H 2.185 0.020 1 20 4 4 GLN HG3 H 2.185 0.020 1 21 5 5 GLN H H 8.286 0.020 1 22 5 5 GLN HA H 4.422 0.020 1 23 5 5 GLN HB2 H 1.912 0.020 2 24 5 5 GLN HB3 H 1.821 0.020 2 25 5 5 GLN HG2 H 2.191 0.020 1 26 5 5 GLN HG3 H 2.191 0.020 1 27 6 6 PRO HA H 4.171 0.020 1 28 6 6 PRO HB2 H 2.008 0.020 2 29 6 6 PRO HB3 H 1.605 0.020 2 30 6 6 PRO HG3 H 1.801 0.020 1 31 6 6 PRO HD2 H 3.552 0.020 2 32 6 6 PRO HD3 H 3.467 0.020 2 33 7 7 PHE H H 7.937 0.020 1 34 7 7 PHE HA H 4.722 0.020 1 35 7 7 PHE HB2 H 2.996 0.020 2 36 7 7 PHE HB3 H 2.750 0.020 2 37 7 7 PHE HD1 H 7.161 0.020 1 38 7 7 PHE HD2 H 7.161 0.020 1 39 8 8 PRO HA H 4.524 0.020 1 40 8 8 PRO HB2 H 2.167 0.020 2 41 8 8 PRO HB3 H 1.740 0.020 2 42 8 8 PRO HG2 H 1.852 0.020 1 43 8 8 PRO HG3 H 1.852 0.020 1 44 8 8 PRO HD2 H 3.664 0.020 2 45 8 8 PRO HD3 H 3.402 0.020 2 46 9 9 PRO HA H 4.283 0.020 1 47 9 9 PRO HB2 H 2.135 0.020 2 48 9 9 PRO HB3 H 1.752 0.020 2 49 9 9 PRO HG2 H 1.863 0.020 1 50 9 9 PRO HG3 H 1.863 0.020 1 51 9 9 PRO HD2 H 3.646 0.020 2 52 9 9 PRO HD3 H 3.468 0.020 2 53 10 10 GLN H H 8.301 0.020 1 54 10 10 GLN HA H 4.134 0.020 1 55 10 10 GLN HB2 H 1.819 0.020 1 56 10 10 GLN HB3 H 1.819 0.020 1 57 10 10 GLN HG2 H 2.211 0.020 1 58 10 10 GLN HG3 H 2.211 0.020 1 59 11 11 GLN H H 8.229 0.020 1 60 11 11 GLN HA H 4.440 0.020 1 61 11 11 GLN HB2 H 1.875 0.020 2 62 11 11 GLN HB3 H 1.739 0.020 2 63 11 11 GLN HG2 H 2.171 0.020 1 64 11 11 GLN HG3 H 2.171 0.020 1 65 12 12 PRO HA H 4.224 0.020 1 66 12 12 PRO HB2 H 2.035 0.020 2 67 12 12 PRO HB3 H 1.701 0.020 2 68 12 12 PRO HG2 H 1.788 0.020 1 69 12 12 PRO HG3 H 1.788 0.020 1 70 12 12 PRO HD2 H 3.566 0.020 2 71 12 12 PRO HD3 H 3.465 0.020 2 72 13 13 TYR H H 7.663 0.020 1 73 13 13 TYR HA H 4.333 0.020 1 74 13 13 TYR HB2 H 2.923 0.020 2 75 13 13 TYR HB3 H 2.823 0.020 2 76 13 13 TYR HD1 H 6.983 0.020 1 77 13 13 TYR HD2 H 6.983 0.020 1 78 13 13 TYR HE1 H 6.674 0.020 1 79 13 13 TYR HE2 H 6.674 0.020 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H ROESY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 1 H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 34340 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 3 >> _Spectral_peak_list.Experiment_name '2D 1H-1H ROESY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 H1 >># INAME 2 H1 >> 1 1.916 1.916 0 U 8.315e+06 0.00e+00 - 0 76 76 0 >># HG2/HG2 Q3 >> 3 1.916 4.176 0 U 2.386e+03 0.00e+00 - 0 76 22 0 >># HG2/HA Q3 >> 4 1.916 1.723 0 U 4.376e+03 0.00e+00 - 0 76 25 0 >># HG2/HB Q3 >> 7 4.194 3.276 0 U 3.392e+01 0.00e+00 - 0 68 69 0 >># HA/HD3 17 >> 8 4.194 2.192 0 U 9.358e+02 0.00e+00 - 0 68 70 0 >># HA/HB 17 >> 9 4.194 1.807 0 U 1.577e+03 0.00e+00 - 0 68 71 0 >># HA/HG 17 >> 12 4.378 7.994 0 U 8.668e+01 0.00e+00 - 0 40 41 0 >># HA/H 10 >> 16 1.944 2.231 0 U 6.343e+02 0.00e+00 - 0 106 105 0 >># HB/HG 24 >> 17 1.944 8.186 0 U 3.241e+01 0.00e+00 - 0 106 104 0 >># HB/H 24 >> 18 1.944 4.204 0 U 6.270e+02 0.00e+00 - 0 106 103 0 >># HB/HA 24 >> 20 2.759 3.019 0 U 1.409e+03 0.00e+00 - 0 131 130 0 >># HB3/HB2 29 >> 22 2.759 4.763 0 U 2.098e+03 0.00e+00 - 0 131 128 0 >># HB3/HA 29 >> 24 2.923 2.823 0 U 1.380e+04 0.00e+00 - 0 53 54 0 >># HB2/HB3 Y13 >> 25 2.923 7.663 0 U 1.901e+02 0.00e+00 - 0 53 52 0 >># HB2/H Y13 >> 27 2.923 6.983 0 U 9.200e+02 0.00e+00 - 0 53 95 0 >># HB2/HD Y13 >> 28 2.923 6.674 0 U 5.261e+01 0.00e+00 - 0 53 96 0 >># HB2/HE Y13 >> 29 3.276 4.194 0 U 6.383e+02 0.00e+00 - 0 69 68 0 >># HD3/HA 17 >> 31 3.276 2.192 0 U 1.050e+02 0.00e+00 - 0 69 70 0 >># HD3/HB 17 >> 32 3.276 1.807 0 U 8.906e+01 0.00e+00 - 0 69 71 0 >># HD3/HG 17 >> 35 2.801 8.213 0 U 3.070e+01 0.00e+00 - 0 34 32 0 >># HB3/H 8 >> 36 2.801 4.734 0 U 1.549e+03 0.00e+00 - 0 34 31 0 >># HB3/HA 8 >> 37 2.801 3.020 0 U 6.699e+02 0.00e+00 - 0 34 33 0 >># HB3/HB2 8 >> 39 1.821 4.422 0 U 3.777e+02 0.00e+00 - 0 21 17 0 >># HB3/HA Q5 >> 40 1.821 2.191 0 U 6.344e+03 0.00e+00 - 0 21 19 0 >># HB3/HG Q5 >> 41 1.821 8.286 0 U 7.396e+02 0.00e+00 - 0 21 18 0 >># HB3/H Q5 >> 44 1.701 2.035 0 U 5.217e+03 0.00e+00 - 0 66 64 0 >># HB3/HB2 P12 >> 45 1.701 4.224 0 U 4.419e+02 0.00e+00 - 0 66 62 0 >># HB3/HA P12 >> 46 1.701 3.566 0 U 4.095e+02 0.00e+00 - 0 66 61 0 >># HB3/HD2 P12 >> 47 1.701 3.465 0 U 7.426e+02 0.00e+00 - 0 66 63 0 >># HB3/HD3 P12 >> 49 1.999 1.999 0 U 3.791e+02 0.00e+00 - 0 125 125 0 >># HG3/HG3 28 >> 52 1.999 3.993 0 U 1.026e+02 0.00e+00 - 0 125 122 0 >># HG3/HA 28 >> 54 1.999 1.651 0 U 3.391e+02 0.00e+00 - 0 125 127 0 >># HG3/HB3 28 >> 56 8.166 4.081 0 U 9.856e+01 0.00e+00 - 0 108 107 0 >># H/HA 25 >> 62 8.199 1.717 0 U 8.865e+01 0.00e+00 - 0 36 39 0 >># H/HB3 9 >> 65 8.199 4.424 0 U 3.724e+02 0.00e+00 - 0 36 35 0 >># H/HA 9 >> 67 4.134 8.301 0 U 2.142e+03 0.00e+00 - 0 13 14 0 >># HA/H Q10 >> 68 4.134 8.229 0 U 1.868e+03 0.00e+00 - 0 13 27 0 >># HA Q10/H Q11 >> 69 4.134 1.819 0 U 1.259e+03 0.00e+00 - 0 13 16 0 >># HA/HB Q10 >> 70 4.134 2.211 0 U 1.492e+03 0.00e+00 - 0 13 15 0 >># HA/HG Q10 >> 72 1.875 8.229 0 U 1.691e+02 0.00e+00 - 0 29 27 0 >># HB2/H Q11 >> 73 1.875 2.171 0 U 1.009e+03 0.00e+00 - 0 29 28 0 >># HB2/HG Q11 >> 74 1.875 4.440 0 U 1.057e+03 0.00e+00 - 0 29 26 0 >># HB2/HA Q11 >> 76 8.101 1.999 0 U 8.603e+01 0.00e+00 - 0 123 125 0 >># H/HG3 28 >> 82 2.173 2.173 0 U 7.809e+07 0.00e+00 - 0 119 119 0 >># HG/HG 27 >> 84 2.173 4.161 0 U 8.487e+02 0.00e+00 - 0 119 117 0 >># HG/HA 27 >> 86 2.173 8.120 0 U 1.507e+01 0.00e+00 - 0 119 118 0 >># HG/H 27 >> 87 1.717 8.199 0 U 1.107e+02 0.00e+00 - 0 39 36 0 >># HB3/H 9 >> 89 1.717 2.159 0 U 2.032e+03 0.00e+00 - 0 39 37 0 >># HB3/HG 9 >> 91 1.717 4.424 0 U 5.323e+02 0.00e+00 - 0 39 35 0 >># HB3/HA 9 >> 92 4.081 8.166 0 U 4.252e+02 0.00e+00 - 0 107 108 0 >># HA/H 25 >> 94 4.081 1.660 0 U 2.935e+01 0.00e+00 - 0 107 112 0 >># HA/HB3 25 >> 97 4.081 2.171 0 U 4.310e+02 0.00e+00 - 0 107 109 0 >># HA/HG2 25 >> 100 2.094 3.952 0 U 4.591e+01 0.00e+00 - 0 134 132 0 >># HG2/HA 30 >> 101 2.094 1.615 0 U 2.087e+02 0.00e+00 - 0 134 137 0 >># HG2/HB3 30 >> 102 2.094 1.758 0 U 2.113e+03 0.00e+00 - 0 134 136 0 >># HG2/HB2 30 >> 104 2.035 1.701 0 U 8.131e+03 0.00e+00 - 0 64 66 0 >># HB2/HB3 P12 >> 106 2.035 4.224 0 U 2.797e+03 0.00e+00 - 0 64 62 0 >># HB2/HA P12 >> 107 2.035 3.566 0 U 6.998e+02 0.00e+00 - 0 64 61 0 >># HB2/HD2 P12 >> 108 2.035 3.465 0 U 4.023e+02 0.00e+00 - 0 64 63 0 >># HB2/HD3 P12 >> 110 3.019 2.759 0 U 1.249e+04 0.00e+00 - 0 130 131 0 >># HB2/HB3 29 >> 112 3.019 8.035 0 U 4.744e+01 0.00e+00 - 0 130 129 0 >># HB2/H 29 >> 113 3.019 4.763 0 U 1.719e+03 0.00e+00 - 0 130 128 0 >># HB2/HA 29 >> 114 7.994 4.378 0 U 1.430e+02 0.00e+00 - 0 41 40 0 >># H/HA 10 >> 116 7.994 2.996 0 U 5.334e+01 0.00e+00 - 0 41 42 0 >># H/HB2 10 >> 117 7.994 2.857 0 U 1.534e+02 0.00e+00 - 0 41 43 0 >># H/HB3 10 >> 119 1.980 8.348 0 U 2.116e+01 0.00e+00 - 0 11 9 0 >># HB2/H 3 >> 122 1.980 4.476 0 U 1.213e+02 0.00e+00 - 0 11 8 0 >># HB2/HA 3 >> 125 2.990 4.718 0 U 6.308e+02 0.00e+00 - 0 140 138 0 >># HB2/HA 31 >> 126 2.990 2.751 0 U 9.879e+03 0.00e+00 - 0 140 141 0 >># HB2/HB3 31 >> 128 1.724 3.203 0 U 1.744e+02 0.00e+00 - 0 91 90 0 >># HB2/HD3 21 >> 130 1.724 3.292 0 U 8.554e+02 0.00e+00 - 0 91 89 0 >># HB2/HD2 21 >> 132 1.724 4.419 0 U 6.570e+02 0.00e+00 - 0 91 88 0 >># HB2/HA 21 >> 134 1.605 2.008 0 U 3.980e+03 0.00e+00 - 0 78 75 0 >># HB3/HB2 P6 >> 135 1.605 3.467 0 U 4.243e+02 0.00e+00 - 0 78 74 0 >># HB3/HD3 P6 >> 136 1.605 4.171 0 U 4.047e+02 0.00e+00 - 0 78 73 0 >># HB3/HA P6 >> 137 1.605 3.552 0 U 2.000e+02 0.00e+00 - 0 78 72 0 >># HB3/HD2 P6 >> 140 7.937 2.750 0 U 6.648e+02 0.00e+00 - 0 48 50 0 >># H/HB3 F7 >> 141 7.937 2.996 0 U 1.436e+02 0.00e+00 - 0 48 49 0 >># H/HB2 F7 >> 142 7.937 4.722 0 U 1.643e+03 0.00e+00 - 0 48 47 0 >># H/HA F7 >> 143 7.937 7.161 0 U 8.465e+02 0.00e+00 - 0 48 94 0 >># H/HD F7 >> 144 7.937 4.171 0 U 2.442e+03 0.00e+00 - 0 48 73 0 >># H F7/HA P6 >> 146 3.646 3.468 0 U 3.001e+03 0.00e+00 - 0 55 57 0 >># HD2/HD3 P9 >> 147 3.646 4.283 0 U 4.998e+02 0.00e+00 - 0 55 56 0 >># HD2/HA P9 >> 148 3.646 1.752 0 U 4.676e+02 0.00e+00 - 0 55 60 0 >># HD2/HB3 P9 >> 149 3.646 1.863 0 U 1.761e+03 0.00e+00 - 0 55 59 0 >># HD2/HG P9 >> 150 3.646 2.135 0 U 1.976e+02 0.00e+00 - 0 55 58 0 >># HD2/HB2 P9 >> 152 1.886 4.078 0 U 3.192e+02 0.00e+00 - 0 102 99 0 >># HB/HA 23 >> 153 1.886 2.197 0 U 3.364e+03 0.00e+00 - 0 102 101 0 >># HB/HG 23 >> 154 1.886 8.466 0 U 8.411e+01 0.00e+00 - 0 102 100 0 >># HB/H 23 >> 158 2.163 3.993 0 U 1.537e+02 0.00e+00 - 0 124 122 0 >># HG2/HA 28 >> 159 2.163 1.791 0 U 2.036e+03 0.00e+00 - 0 124 126 0 >># HG2/HB2 28 >> 160 2.163 1.651 0 U 6.327e+01 0.00e+00 - 0 124 127 0 >># HG2/HB3 28 >> 161 8.301 4.134 0 U 6.464e+01 0.00e+00 - 0 14 13 0 >># H/HA Q10 >> 163 8.301 1.819 0 U 1.093e+02 0.00e+00 - 0 14 16 0 >># H/HB Q10 >> 164 8.301 4.283 0 U 1.722e+03 0.00e+00 - 0 14 56 0 >># H Q10/HA P9 >> 165 8.301 2.211 0 U 3.157e+02 0.00e+00 - 0 14 15 0 >># H/HG Q10 >> 167 7.958 4.277 0 U 2.455e+01 0.00e+00 - 0 45 44 0 >># H/HA 11 >> 168 7.958 2.827 0 U 1.785e+02 0.00e+00 - 0 45 46 0 >># H/HB 11 >> 169 3.993 1.999 0 U 1.111e+02 0.00e+00 - 0 122 125 0 >># HA/HG3 28 >> 170 3.993 8.101 0 U 1.231e+02 0.00e+00 - 0 122 123 0 >># HA/H 28 >> 171 3.993 2.163 0 U 6.892e+01 0.00e+00 - 0 122 124 0 >># HA/HG2 28 >> 173 3.993 1.791 0 U 1.147e+02 0.00e+00 - 0 122 126 0 >># HA/HB2 28 >> 174 3.993 1.651 0 U 2.661e+01 0.00e+00 - 0 122 127 0 >># HA/HB3 28 >> 175 3.203 1.724 0 U 2.034e+02 0.00e+00 - 0 90 91 0 >># HD3/HB2 21 >> 177 3.203 1.521 0 U 5.759e+02 0.00e+00 - 0 90 93 0 >># HD3/HG 21 >> 179 3.203 1.644 0 U 1.937e+02 0.00e+00 - 0 90 92 0 >># HD3/HB3 21 >> 182 7.692 2.827 0 U 8.262e+01 0.00e+00 - 0 143 145 0 >># H/HB3 32 >> 184 7.692 4.345 0 U 1.136e+02 0.00e+00 - 0 143 142 0 >># H/HA 32 >> 185 2.750 7.937 0 U 1.996e+02 0.00e+00 - 0 50 48 0 >># HB3/H F7 >> 187 2.750 2.996 0 U 1.538e+04 0.00e+00 - 0 50 49 0 >># HB3/HB2 F7 >> 189 2.750 7.161 0 U 4.263e+02 0.00e+00 - 0 50 94 0 >># HB3/HD F7 >> 192 8.029 3.952 0 U 5.175e+01 0.00e+00 - 0 133 132 0 >># H/HA 30 >> 196 8.035 2.759 0 U 5.852e+01 0.00e+00 - 0 129 131 0 >># H/HB3 29 >> 197 8.035 3.019 0 U 9.642e+00 0.00e+00 - 0 129 130 0 >># H/HB2 29 >> 200 4.422 1.821 0 U 5.203e+01 0.00e+00 - 0 17 21 0 >># HA/HB3 Q5 >> 201 4.422 4.422 0 U 6.824e+04 0.00e+00 - 0 17 17 0 >># HA/HA Q5 >> 202 4.422 2.191 0 U 1.183e+02 0.00e+00 - 0 17 19 0 >># HA/HG Q5 >> 203 4.422 8.286 0 U 3.610e+01 0.00e+00 - 0 17 18 0 >># HA/H Q5 >> 204 4.422 3.467 0 U 1.659e+02 0.00e+00 - 0 17 74 0 >># HA Q5/HD3 P6 >> 207 7.888 2.990 0 U 4.852e+01 0.00e+00 - 0 139 140 0 >># H/HB2 31 >> 209 7.888 4.718 0 U 6.147e+02 0.00e+00 - 0 139 138 0 >># H/HA 31 >> 210 7.888 2.751 0 U 1.167e+02 0.00e+00 - 0 139 141 0 >># H/HB3 31 >> 212 4.152 8.372 0 U 9.490e+02 0.00e+00 - 0 3 4 0 >># HA/H Q4 >> 213 4.152 1.809 0 U 1.575e+03 0.00e+00 - 0 3 7 0 >># HA/HB3 Q4 >> 214 4.152 8.286 0 U 2.168e+03 0.00e+00 - 0 3 18 0 >># HA Q4/H Q5 >> 215 4.152 1.904 0 U 1.162e+03 0.00e+00 - 0 3 6 0 >># HA/HB2 Q4 >> 216 4.152 2.185 0 U 1.810e+03 0.00e+00 - 0 3 5 0 >># HA/HG Q4 >> 217 4.078 1.886 0 U 3.960e+02 0.00e+00 - 0 99 102 0 >># HA/HB 23 >> 219 4.078 2.197 0 U 1.270e+02 0.00e+00 - 0 99 101 0 >># HA/HG 23 >> 220 4.078 8.466 0 U 7.476e+01 0.00e+00 - 0 99 100 0 >># HA/H 23 >> 221 4.335 4.335 0 U 2.449e+04 0.00e+00 - 0 146 146 0 >># HA/HA 33 >> 223 4.335 2.918 0 U 5.454e+01 0.00e+00 - 0 146 148 0 >># HA/HB2 33 >> 224 4.335 7.596 0 U 5.046e+01 0.00e+00 - 0 146 147 0 >># HA/H 33 >> 225 2.189 1.916 0 U 1.606e+04 0.00e+00 - 0 24 76 0 >># HG/HG2 Q3 >> 226 2.189 2.189 0 U 3.682e+08 0.00e+00 - 0 24 24 0 >># HG/HG Q3 >> 227 2.189 4.176 0 U 3.739e+02 0.00e+00 - 0 24 22 0 >># HG/HA Q3 >> 228 2.189 1.723 0 U 7.200e+02 0.00e+00 - 0 24 25 0 >># HG/HB Q3 >> 229 2.189 8.283 0 U 6.803e+02 0.00e+00 - 0 24 23 0 >># HG/H Q3 >> 231 2.823 2.823 0 U 6.920e+05 0.00e+00 - 0 54 54 0 >># HB3/HB3 Y13 >> 232 2.823 7.663 0 U 3.298e+02 0.00e+00 - 0 54 52 0 >># HB3/H Y13 >> 233 2.823 4.333 0 U 1.205e+04 0.00e+00 - 0 54 51 0 >># HB3/HA Y13 >> 234 2.823 6.983 0 U 1.597e+03 0.00e+00 - 0 54 95 0 >># HB3/HD Y13 >> 235 2.823 6.674 0 U 9.007e+01 0.00e+00 - 0 54 96 0 >># HB3/HE Y13 >> 237 1.748 1.748 0 U 2.790e+06 0.00e+00 - 0 121 121 0 >># HB3/HB3 27 >> 238 1.748 4.161 0 U 4.945e+02 0.00e+00 - 0 121 117 0 >># HB3/HA 27 >> 239 1.748 1.891 0 U 3.615e+03 0.00e+00 - 0 121 120 0 >># HB3/HB2 27 >> 243 8.348 2.252 0 U 9.429e+01 0.00e+00 - 0 9 10 0 >># H/HG 3 >> 245 8.348 4.476 0 U 1.124e+02 0.00e+00 - 0 9 8 0 >># H/HA 3 >> 246 2.996 7.937 0 U 1.010e+02 0.00e+00 - 0 49 48 0 >># HB2/H F7 >> 250 2.996 7.161 0 U 5.700e+02 0.00e+00 - 0 49 94 0 >># HB2/HD F7 >> 251 2.996 4.378 0 U 3.402e+02 0.00e+00 - 0 42 40 0 >># HB2/HA 10 >> 252 2.996 7.994 0 U 5.008e+01 0.00e+00 - 0 42 41 0 >># HB2/H 10 >> 256 3.851 8.589 0 U 1.585e+03 0.00e+00 - 0 1 2 0 >># HA/H G2 >> 257 3.851 8.283 0 U 3.578e+03 0.00e+00 - 0 1 23 0 >># HA G2/H Q3 >> 258 8.372 4.152 0 U 5.192e+02 0.00e+00 - 0 4 3 0 >># H/HA Q4 >> 260 8.372 4.176 0 U 2.163e+03 0.00e+00 - 0 4 22 0 >># H Q4/HA Q3 >> 261 8.372 1.809 0 U 1.541e+02 0.00e+00 - 0 4 7 0 >># H/HB3 Q4 >> 262 8.372 1.904 0 U 3.135e+01 0.00e+00 - 0 4 6 0 >># H/HB2 Q4 >> 263 8.372 2.185 0 U 1.529e+02 0.00e+00 - 0 4 5 0 >># H/HG Q4 >> 264 4.763 2.759 0 U 1.198e+02 0.00e+00 - 0 128 131 0 >># HA/HB3 29 >> 268 4.176 1.916 0 U 2.305e+03 0.00e+00 - 0 22 76 0 >># HA/HG2 Q3 >> 269 4.176 2.189 0 U 1.942e+03 0.00e+00 - 0 22 24 0 >># HA/HG Q3 >> 270 4.176 8.372 0 U 2.190e+03 0.00e+00 - 0 22 4 0 >># HA Q3/H Q4 >> 272 4.176 1.723 0 U 3.501e+02 0.00e+00 - 0 22 25 0 >># HA/HB Q3 >> 273 4.176 8.283 0 U 1.034e+03 0.00e+00 - 0 22 23 0 >># HA/H Q3 >> 276 4.718 4.718 0 U 4.819e+04 0.00e+00 - 0 138 138 0 >># HA/HA 31 >> 278 2.159 8.199 0 U 8.441e+01 0.00e+00 - 0 37 36 0 >># HG/H 9 >> 279 2.159 1.717 0 U 7.122e+02 0.00e+00 - 0 37 39 0 >># HG/HB3 9 >> 280 2.159 2.159 0 U 1.033e+07 0.00e+00 - 0 37 37 0 >># HG/HG 9 >> 281 2.159 1.865 0 U 1.265e+03 0.00e+00 - 0 37 38 0 >># HG/HB2 9 >> 282 2.159 4.424 0 U 9.566e+02 0.00e+00 - 0 37 35 0 >># HG/HA 9 >> 285 1.571 3.898 0 U 6.928e+02 0.00e+00 - 0 85 86 0 >># HB/HA L1 >> 286 1.571 8.589 0 U 1.731e+02 0.00e+00 - 0 85 2 0 >># HB L1/H G2 >> 288 1.740 3.664 0 U 6.238e+02 0.00e+00 - 0 84 80 0 >># HB3/HD2 P8 >> 289 1.740 4.524 0 U 1.430e+02 0.00e+00 - 0 84 79 0 >># HB3/HA P8 >> 291 1.740 2.167 0 U 5.916e+04 0.00e+00 - 0 84 82 0 >># HB3/HB2 P8 >> 292 1.740 3.402 0 U 8.357e+02 0.00e+00 - 0 84 81 0 >># HB3/HD3 P8 >> 293 8.229 4.134 0 U 3.120e+03 0.00e+00 - 0 27 13 0 >># H Q11/HA Q10 >> 294 8.229 1.875 0 U 1.650e+01 0.00e+00 - 0 27 29 0 >># H/HB2 Q11 >> 296 8.229 2.171 0 U 2.492e+02 0.00e+00 - 0 27 28 0 >># H/HG Q11 >> 297 8.229 4.440 0 U 3.993e+02 0.00e+00 - 0 27 26 0 >># H/HA Q11 >> 298 8.229 1.739 0 U 2.940e+02 0.00e+00 - 0 27 30 0 >># H/HB3 Q11 >> 303 2.826 2.918 0 U 3.130e+05 0.00e+00 - 0 149 148 0 >># HB3/HB2 33 >> 305 1.660 8.166 0 U 1.022e+01 0.00e+00 - 0 112 108 0 >># HB3/H 25 >> 306 1.660 4.081 0 U 1.884e+00 0.00e+00 - 0 112 107 0 >># HB3/HA 25 >> 308 1.660 1.954 0 U 4.155e+02 0.00e+00 - 0 112 110 0 >># HB3/HG3 25 >> 310 1.660 2.171 0 U 6.129e+01 0.00e+00 - 0 112 109 0 >># HB3/HG2 25 >> 311 1.791 1.999 0 U 1.480e+03 0.00e+00 - 0 126 125 0 >># HB2/HG3 28 >> 312 1.791 8.101 0 U 1.904e+01 0.00e+00 - 0 126 123 0 >># HB2/H 28 >> 313 1.791 2.163 0 U 1.879e+03 0.00e+00 - 0 126 124 0 >># HB2/HG2 28 >> 314 1.791 3.993 0 U 1.842e+02 0.00e+00 - 0 126 122 0 >># HB2/HA 28 >> 315 1.791 1.791 0 U 2.029e+07 0.00e+00 - 0 126 126 0 >># HB2/HB2 28 >> 317 2.827 7.692 0 U 1.393e+01 0.00e+00 - 0 145 143 0 >># HB3/H 32 >> 318 2.827 2.827 0 U 9.179e+05 0.00e+00 - 0 145 145 0 >># HB3/HB3 32 >> 320 2.827 4.345 0 U 4.190e+03 0.00e+00 - 0 145 142 0 >># HB3/HA 32 >> 321 2.197 1.886 0 U 3.939e+03 0.00e+00 - 0 101 102 0 >># HG/HB 23 >> 322 2.197 4.078 0 U 1.268e+02 0.00e+00 - 0 101 99 0 >># HG/HA 23 >> 324 2.197 8.466 0 U 9.677e+01 0.00e+00 - 0 101 100 0 >># HG/H 23 >> 325 1.819 4.134 0 U 1.965e+02 0.00e+00 - 0 16 13 0 >># HB/HA Q10 >> 327 1.819 1.819 0 U 4.452e+07 0.00e+00 - 0 16 16 0 >># HB/HB Q10 >> 329 4.161 2.173 0 U 1.719e+02 0.00e+00 - 0 117 119 0 >># HA/HG 27 >> 330 4.161 1.748 0 U 1.569e+02 0.00e+00 - 0 117 121 0 >># HA/HB3 27 >> 332 4.161 1.891 0 U 4.851e+02 0.00e+00 - 0 117 120 0 >># HA/HB2 27 >> 333 4.161 8.120 0 U 1.828e+02 0.00e+00 - 0 117 118 0 >># HA/H 27 >> 334 2.919 7.692 0 U 5.309e+01 0.00e+00 - 0 144 143 0 >># HB2/H 32 >> 336 2.919 2.919 0 U 1.165e+05 0.00e+00 - 0 144 144 0 >># HB2/HB2 32 >> 337 2.919 4.345 0 U 1.178e+03 0.00e+00 - 0 144 142 0 >># HB2/HA 32 >> 339 4.224 2.035 0 U 2.550e+03 0.00e+00 - 0 62 64 0 >># HA/HB2 P12 >> 343 4.224 7.663 0 U 1.271e+03 0.00e+00 - 0 62 52 0 >># HA P12/H Y13 >> 344 4.224 1.788 0 U 6.036e+02 0.00e+00 - 0 62 65 0 >># HA/HG P12 >> 345 3.566 1.701 0 U 4.082e+02 0.00e+00 - 0 61 66 0 >># HD2/HB3 P12 >> 346 3.566 2.035 0 U 2.599e+02 0.00e+00 - 0 61 64 0 >># HD2/HB2 P12 >> 347 3.566 4.224 0 U 5.618e+02 0.00e+00 - 0 61 62 0 >># HD2/HA P12 >> 350 3.566 1.788 0 U 5.526e+02 0.00e+00 - 0 61 65 0 >># HD2/HG P12 >> 351 3.566 4.440 0 U 2.033e+03 0.00e+00 - 0 61 26 0 >># HD2 P12/HA Q11 >> 353 2.191 4.422 0 U 1.056e+03 0.00e+00 - 0 19 17 0 >># HG/HA Q5 >> 357 0.793 1.571 0 U 5.747e+02 0.00e+00 - 0 87 85 0 >># HD/HB L1 >> 359 0.793 3.898 0 U 3.575e+03 0.00e+00 - 0 87 86 0 >># HD/HA L1 >> 360 3.468 3.646 0 U 2.024e+03 0.00e+00 - 0 57 55 0 >># HD3/HD2 P9 >> 361 3.468 3.468 0 U 2.134e+06 0.00e+00 - 0 57 57 0 >># HD3/HD3 P9 >> 362 3.468 4.283 0 U 4.672e+02 0.00e+00 - 0 57 56 0 >># HD3/HA P9 >> 363 3.468 1.752 0 U 1.632e+03 0.00e+00 - 0 57 60 0 >># HD3/HB3 P9 >> 364 3.468 1.863 0 U 2.600e+03 0.00e+00 - 0 57 59 0 >># HD3/HG P9 >> 365 3.468 4.524 0 U 2.344e+02 0.00e+00 - 0 57 79 0 >># HD3 P9/HA P8 >> 366 3.468 2.135 0 U 2.031e+01 0.00e+00 - 0 57 58 0 >># HD3/HB2 P9 >> 367 8.213 2.801 0 U 1.885e+02 0.00e+00 - 0 32 34 0 >># H/HB3 8 >> 370 8.213 3.020 0 U 3.615e+01 0.00e+00 - 0 32 33 0 >># H/HB2 8 >> 372 3.952 8.029 0 U 8.957e+01 0.00e+00 - 0 132 133 0 >># HA/H 30 >> 374 3.952 1.615 0 U 1.852e+02 0.00e+00 - 0 132 137 0 >># HA/HB3 30 >> 375 3.952 1.758 0 U 9.022e+01 0.00e+00 - 0 132 136 0 >># HA/HB2 30 >> 376 3.952 1.913 0 U 1.837e+01 0.00e+00 - 0 132 135 0 >># HA/HG3 30 >> 377 1.809 4.152 0 U 2.428e+03 0.00e+00 - 0 7 3 0 >># HB3/HA Q4 >> 378 1.809 8.372 0 U 1.770e+02 0.00e+00 - 0 7 4 0 >># HB3/H Q4 >> 379 1.809 1.809 0 U 4.585e+08 0.00e+00 - 0 7 7 0 >># HB3/HB3 Q4 >> 382 1.651 1.999 0 U 8.435e+02 0.00e+00 - 0 127 125 0 >># HB3/HG3 28 >> 383 1.651 8.101 0 U 1.945e+01 0.00e+00 - 0 127 123 0 >># HB3/H 28 >> 387 1.651 1.651 0 U 4.764e+03 0.00e+00 - 0 127 127 0 >># HB3/HB3 28 >> 388 2.008 1.605 0 U 3.849e+03 0.00e+00 - 0 75 78 0 >># HB2/HB3 P6 >> 390 2.008 3.467 0 U 2.518e+02 0.00e+00 - 0 75 74 0 >># HB2/HD3 P6 >> 391 2.008 4.171 0 U 1.756e+03 0.00e+00 - 0 75 73 0 >># HB2/HA P6 >> 392 2.008 3.552 0 U 6.618e+02 0.00e+00 - 0 75 72 0 >># HB2/HD2 P6 >> 393 2.008 1.801 0 U 1.068e+03 0.00e+00 - 0 75 77 0 >># HB2/HG3 P6 >> 395 4.283 8.301 0 U 1.115e+03 0.00e+00 - 0 56 14 0 >># HA P9/H Q10 >> 396 4.283 3.468 0 U 7.204e+01 0.00e+00 - 0 56 57 0 >># HA/HD3 P9 >> 398 4.283 1.752 0 U 1.988e+02 0.00e+00 - 0 56 60 0 >># HA/HB3 P9 >> 399 4.283 1.863 0 U 1.866e+02 0.00e+00 - 0 56 59 0 >># HA/HG P9 >> 400 4.283 2.135 0 U 2.389e+03 0.00e+00 - 0 56 58 0 >># HA/HB2 P9 >> 401 2.918 4.335 0 U 1.623e+03 0.00e+00 - 0 148 146 0 >># HB2/HA 33 >> 402 2.918 2.826 0 U 1.945e+04 0.00e+00 - 0 148 149 0 >># HB2/HB3 33 >> 404 2.918 7.596 0 U 4.983e+00 0.00e+00 - 0 148 147 0 >># HB2/H 33 >> 405 1.865 8.199 0 U 1.312e+02 0.00e+00 - 0 38 36 0 >># HB2/H 9 >> 406 1.865 1.717 0 U 2.721e+03 0.00e+00 - 0 38 39 0 >># HB2/HB3 9 >> 408 1.865 1.865 0 U 3.524e+05 0.00e+00 - 0 38 38 0 >># HB2/HB2 9 >> 409 1.865 4.424 0 U 8.883e+02 0.00e+00 - 0 38 35 0 >># HB2/HA 9 >> 410 8.286 1.821 0 U 2.495e+02 0.00e+00 - 0 18 21 0 >># H/HB3 Q5 >> 411 8.286 4.422 0 U 1.124e+02 0.00e+00 - 0 18 17 0 >># H/HA Q5 >> 412 8.286 4.152 0 U 2.091e+03 0.00e+00 - 0 18 3 0 >># H Q5/HA Q4 >> 414 8.286 8.286 0 U 4.115e+04 0.00e+00 - 0 18 18 0 >># H/H Q5 >> 420 3.467 1.605 0 U 4.004e+02 0.00e+00 - 0 74 78 0 >># HD3/HB3 P6 >> 421 3.467 4.422 0 U 1.914e+03 0.00e+00 - 0 74 17 0 >># HD3 P6/HA Q5 >> 422 3.467 2.008 0 U 3.526e+01 0.00e+00 - 0 74 75 0 >># HD3/HB2 P6 >> 424 3.467 4.171 0 U 9.516e+02 0.00e+00 - 0 74 73 0 >># HD3/HA P6 >> 426 3.467 1.801 0 U 4.238e+02 0.00e+00 - 0 74 77 0 >># HD3/HG3 P6 >> 427 1.723 1.916 0 U 1.664e+03 0.00e+00 - 0 25 76 0 >># HB/HG2 Q3 >> 428 1.723 2.189 0 U 1.348e+03 0.00e+00 - 0 25 24 0 >># HB/HG Q3 >> 429 1.723 4.176 0 U 5.054e+02 0.00e+00 - 0 25 22 0 >># HB/HA Q3 >> 430 1.723 1.723 0 U 5.292e+06 0.00e+00 - 0 25 25 0 >># HB/HB Q3 >> 431 1.723 8.283 0 U 1.477e+02 0.00e+00 - 0 25 23 0 >># HB/H Q3 >> 433 8.466 4.078 0 U 4.758e+01 0.00e+00 - 0 100 99 0 >># H/HA 23 >> 436 3.465 1.701 0 U 4.991e+02 0.00e+00 - 0 63 66 0 >># HD3/HB3 P12 >> 437 3.465 2.035 0 U 2.860e+01 0.00e+00 - 0 63 64 0 >># HD3/HB2 P12 >> 438 3.465 4.224 0 U 4.920e+02 0.00e+00 - 0 63 62 0 >># HD3/HA P12 >> 439 3.465 3.566 0 U 1.316e+04 0.00e+00 - 0 63 61 0 >># HD3/HD2 P12 >> 440 3.465 3.465 0 U 1.151e+06 0.00e+00 - 0 63 63 0 >># HD3/HD3 P12 >> 441 3.465 1.788 0 U 1.068e+03 0.00e+00 - 0 63 65 0 >># HD3/HG P12 >> 442 3.465 4.440 0 U 1.593e+03 0.00e+00 - 0 63 26 0 >># HD3 P12/HA Q11 >> 443 2.743 2.743 0 U 1.268e+04 0.00e+00 - 0 116 116 0 >># HB3/HB3 26 >> 444 2.743 2.972 0 U 4.386e+03 0.00e+00 - 0 116 115 0 >># HB3/HB2 26 >> 445 2.743 4.243 0 U 2.212e+02 0.00e+00 - 0 116 113 0 >># HB3/HA 26 >> 446 2.743 8.143 0 U 1.960e+01 0.00e+00 - 0 116 114 0 >># HB3/H 26 >> 447 2.252 1.980 0 U 8.760e+01 0.00e+00 - 0 10 11 0 >># HG/HB2 3 >> 448 2.252 8.348 0 U 8.718e+01 0.00e+00 - 0 10 9 0 >># HG/H 3 >> 451 2.252 4.476 0 U 2.561e+02 0.00e+00 - 0 10 8 0 >># HG/HA 3 >> 452 3.898 1.571 0 U 2.121e+03 0.00e+00 - 0 86 85 0 >># HA/HB L1 >> 453 3.898 0.793 0 U 3.021e+03 0.00e+00 - 0 86 87 0 >># HA/HD L1 >> 455 3.898 8.589 0 U 2.097e+03 0.00e+00 - 0 86 2 0 >># HA L1/H G2 >> 456 2.171 1.875 0 U 3.669e+03 0.00e+00 - 0 28 29 0 >># HG/HB2 Q11 >> 457 2.171 8.229 0 U 2.746e+02 0.00e+00 - 0 28 27 0 >># HG/H Q11 >> 459 2.171 4.440 0 U 1.422e+03 0.00e+00 - 0 28 26 0 >># HG/HA Q11 >> 460 2.171 1.739 0 U 2.018e+04 0.00e+00 - 0 28 30 0 >># HG/HB3 Q11 >> 461 2.972 2.743 0 U 1.333e+03 0.00e+00 - 0 115 116 0 >># HB2/HB3 26 >> 463 2.972 4.243 0 U 3.144e+02 0.00e+00 - 0 115 113 0 >># HB2/HA 26 >> 465 1.954 8.166 0 U 4.111e+00 0.00e+00 - 0 110 108 0 >># HG3/H 25 >> 466 1.954 4.081 0 U 2.529e+01 0.00e+00 - 0 110 107 0 >># HG3/HA 25 >> 467 1.954 1.660 0 U 7.224e+01 0.00e+00 - 0 110 112 0 >># HG3/HB3 25 >> 469 1.954 1.811 0 U 5.594e+03 0.00e+00 - 0 110 111 0 >># HG3/HB2 25 >> 471 4.722 7.937 0 U 1.216e+01 0.00e+00 - 0 47 48 0 >># HA/H F7 >> 473 4.722 2.996 0 U 3.699e+02 0.00e+00 - 0 47 49 0 >># HA/HB2 F7 >> 476 4.722 7.161 0 U 2.077e+02 0.00e+00 - 0 47 94 0 >># HA/HD F7 >> 479 4.243 2.972 0 U 5.600e+01 0.00e+00 - 0 113 115 0 >># HA/HB2 26 >> 481 4.243 8.143 0 U 2.856e+01 0.00e+00 - 0 113 114 0 >># HA/H 26 >> 482 1.752 3.646 0 U 5.301e+02 0.00e+00 - 0 60 55 0 >># HB3/HD2 P9 >> 483 1.752 3.468 0 U 2.361e+03 0.00e+00 - 0 60 57 0 >># HB3/HD3 P9 >> 484 1.752 4.283 0 U 5.311e+02 0.00e+00 - 0 60 56 0 >># HB3/HA P9 >> 487 1.752 2.135 0 U 4.592e+03 0.00e+00 - 0 60 58 0 >># HB3/HB2 P9 >> 488 1.811 8.166 0 U 5.671e+01 0.00e+00 - 0 111 108 0 >># HB2/H 25 >> 489 1.811 4.081 0 U 4.027e+01 0.00e+00 - 0 111 107 0 >># HB2/HA 25 >> 493 1.811 2.171 0 U 1.381e+04 0.00e+00 - 0 111 109 0 >># HB2/HG2 25 >> 495 7.596 2.826 0 U 4.322e+01 0.00e+00 - 0 147 149 0 >># H/HB3 33 >> 500 4.734 4.734 0 U 1.460e+05 0.00e+00 - 0 31 31 0 >># HA/HA 8 >> 504 2.751 4.718 0 U 3.218e+02 0.00e+00 - 0 141 138 0 >># HB3/HA 31 >> 505 2.751 2.751 0 U 3.127e+05 0.00e+00 - 0 141 141 0 >># HB3/HB3 31 >> 506 3.664 1.740 0 U 2.737e+02 0.00e+00 - 0 80 84 0 >># HD2/HB3 P8 >> 509 3.664 4.524 0 U 5.445e+02 0.00e+00 - 0 80 79 0 >># HD2/HA P8 >> 510 3.664 1.852 0 U 1.104e+03 0.00e+00 - 0 80 83 0 >># HD2/HG P8 >> 511 3.664 2.167 0 U 3.081e+02 0.00e+00 - 0 80 82 0 >># HD2/HB2 P8 >> 512 3.664 3.402 0 U 4.210e+03 0.00e+00 - 0 80 81 0 >># HD2/HD3 P8 >> 514 1.521 3.203 0 U 3.429e+02 0.00e+00 - 0 93 90 0 >># HG/HD3 21 >> 516 1.521 3.292 0 U 5.132e+02 0.00e+00 - 0 93 89 0 >># HG/HD2 21 >> 518 1.521 4.419 0 U 4.238e+01 0.00e+00 - 0 93 88 0 >># HG/HA 21 >> 519 1.863 3.646 0 U 2.370e+03 0.00e+00 - 0 59 55 0 >># HG/HD2 P9 >> 520 1.863 3.468 0 U 3.001e+03 0.00e+00 - 0 59 57 0 >># HG/HD3 P9 >> 521 1.863 4.283 0 U 8.453e+02 0.00e+00 - 0 59 56 0 >># HG/HA P9 >> 524 1.863 2.135 0 U 2.180e+03 0.00e+00 - 0 59 58 0 >># HG/HB2 P9 >> 525 1.615 2.094 0 U 2.451e+01 0.00e+00 - 0 137 134 0 >># HB3/HG2 30 >> 530 1.615 1.913 0 U 6.828e+02 0.00e+00 - 0 137 135 0 >># HB3/HG3 30 >> 531 4.524 1.740 0 U 1.186e+01 0.00e+00 - 0 79 84 0 >># HA/HB3 P8 >> 536 4.524 2.167 0 U 1.060e+02 0.00e+00 - 0 79 82 0 >># HA/HB2 P8 >> 540 2.231 8.186 0 U 7.779e+01 0.00e+00 - 0 105 104 0 >># HG/H 24 >> 541 2.231 4.204 0 U 5.308e+02 0.00e+00 - 0 105 103 0 >># HG/HA 24 >> 542 8.589 3.851 0 U 1.133e+03 0.00e+00 - 0 2 1 0 >># H/HA G2 >> 543 8.589 1.571 0 U 2.310e+01 0.00e+00 - 0 2 85 0 >># H G2/HB L1 >> 544 8.589 3.898 0 U 1.200e+03 0.00e+00 - 0 2 86 0 >># H G2/HA L1 >> 546 8.589 8.283 0 U 2.444e+02 0.00e+00 - 0 2 23 0 >># H G2/H Q3 >> 547 3.020 2.801 0 U 6.000e+02 0.00e+00 - 0 33 34 0 >># HB2/HB3 8 >> 548 3.020 8.213 0 U 3.677e+01 0.00e+00 - 0 33 32 0 >># HB2/H 8 >> 549 3.020 4.734 0 U 1.658e+03 0.00e+00 - 0 33 31 0 >># HB2/HA 8 >> 551 7.663 2.923 0 U 2.174e+02 0.00e+00 - 0 52 53 0 >># H/HB2 Y13 >> 552 7.663 2.823 0 U 5.405e+02 0.00e+00 - 0 52 54 0 >># H/HB3 Y13 >> 553 7.663 4.224 0 U 2.043e+03 0.00e+00 - 0 52 62 0 >># H Y13/HA P12 >> 555 7.663 4.333 0 U 1.818e+03 0.00e+00 - 0 52 51 0 >># H/HA Y13 >> 556 7.663 6.983 0 U 1.058e+03 0.00e+00 - 0 52 95 0 >># H/HD Y13 >> 557 7.663 6.674 0 U 6.561e+02 0.00e+00 - 0 52 96 0 >># H/HE Y13 >> 558 1.904 4.152 0 U 1.436e+03 0.00e+00 - 0 6 3 0 >># HB2/HA Q4 >> 559 1.904 8.372 0 U 2.199e+02 0.00e+00 - 0 6 4 0 >># HB2/H Q4 >> 562 1.904 2.185 0 U 1.357e+01 0.00e+00 - 0 6 5 0 >># HB2/HG Q4 >> 563 2.192 4.194 0 U 1.505e+03 0.00e+00 - 0 70 68 0 >># HB/HA 17 >> 564 2.192 3.276 0 U 1.312e+03 0.00e+00 - 0 70 69 0 >># HB/HD3 17 >> 565 2.192 2.192 0 U 5.168e+08 0.00e+00 - 0 70 70 0 >># HB/HB 17 >> 567 2.192 3.347 0 U 4.276e+02 0.00e+00 - 0 70 67 0 >># HB/HD2 17 >> 568 2.171 8.166 0 U 4.812e+01 0.00e+00 - 0 109 108 0 >># HG2/H 25 >> 569 2.171 4.081 0 U 4.809e+02 0.00e+00 - 0 109 107 0 >># HG2/HA 25 >> 570 2.171 1.660 0 U 7.916e+01 0.00e+00 - 0 109 112 0 >># HG2/HB3 25 >> 572 2.171 1.811 0 U 3.959e+03 0.00e+00 - 0 109 111 0 >># HG2/HB2 25 >> 575 8.186 2.231 0 U 3.558e+01 0.00e+00 - 0 104 105 0 >># H/HG 24 >> 577 8.186 4.204 0 U 1.770e+02 0.00e+00 - 0 104 103 0 >># H/HA 24 >> 578 2.185 4.152 0 U 3.039e+03 0.00e+00 - 0 5 3 0 >># HG/HA Q4 >> 579 2.185 8.372 0 U 4.968e+02 0.00e+00 - 0 5 4 0 >># HG/H Q4 >> 580 2.185 1.809 0 U 7.957e+03 0.00e+00 - 0 5 7 0 >># HG/HB3 Q4 >> 585 4.333 7.663 0 U 9.330e+01 0.00e+00 - 0 51 52 0 >># HA/H Y13 >> 587 4.333 6.983 0 U 3.589e+02 0.00e+00 - 0 51 95 0 >># HA/HD Y13 >> 588 4.333 6.674 0 U 1.558e+01 0.00e+00 - 0 51 96 0 >># HA/HE Y13 >> 589 6.983 2.923 0 U 2.505e+03 0.00e+00 - 0 95 53 0 >># HD/HB2 Y13 >> 590 6.983 2.823 0 U 2.550e+03 0.00e+00 - 0 95 54 0 >># HD/HB3 Y13 >> 591 6.983 7.663 0 U 1.005e+03 0.00e+00 - 0 95 52 0 >># HD/H Y13 >> 592 6.983 4.333 0 U 1.800e+03 0.00e+00 - 0 95 51 0 >># HD/HA Y13 >> 594 6.983 6.674 0 U 7.772e+03 0.00e+00 - 0 95 96 0 >># HD/HE Y13 >> 595 7.161 7.937 0 U 4.997e+02 0.00e+00 - 0 94 48 0 >># HD/H F7 >> 596 7.161 2.750 0 U 1.263e+03 0.00e+00 - 0 94 50 0 >># HD/HB3 F7 >> 597 7.161 2.996 0 U 9.004e+02 0.00e+00 - 0 94 49 0 >># HD/HB2 F7 >> 598 7.161 4.722 0 U 2.301e+03 0.00e+00 - 0 94 47 0 >># HD/HA F7 >> 600 3.292 1.724 0 U 5.441e+02 0.00e+00 - 0 89 91 0 >># HD2/HB2 21 >> 602 3.292 1.521 0 U 8.577e+02 0.00e+00 - 0 89 93 0 >># HD2/HG 21 >> 604 3.292 1.644 0 U 2.414e+02 0.00e+00 - 0 89 92 0 >># HD2/HB3 21 >> 605 3.292 4.419 0 U 5.779e+01 0.00e+00 - 0 89 88 0 >># HD2/HA 21 >> 606 4.277 7.958 0 U 7.603e+01 0.00e+00 - 0 44 45 0 >># HA/H 11 >> 610 1.644 3.203 0 U 2.653e+02 0.00e+00 - 0 92 90 0 >># HB3/HD3 21 >> 612 1.644 3.292 0 U 5.589e+02 0.00e+00 - 0 92 89 0 >># HB3/HD2 21 >> 614 1.644 4.419 0 U 1.809e+02 0.00e+00 - 0 92 88 0 >># HB3/HA 21 >> 617 4.424 2.159 0 U 8.219e+01 0.00e+00 - 0 35 37 0 >># HA/HG 9 >> 620 1.758 2.094 0 U 9.154e+02 0.00e+00 - 0 136 134 0 >># HB2/HG2 30 >> 622 1.758 3.952 0 U 9.854e+01 0.00e+00 - 0 136 132 0 >># HB2/HA 30 >> 624 1.758 1.758 0 U 4.859e+05 0.00e+00 - 0 136 136 0 >># HB2/HB2 30 >> 628 1.788 4.224 0 U 7.501e+02 0.00e+00 - 0 65 62 0 >># HG/HA P12 >> 629 1.788 3.566 0 U 1.410e+03 0.00e+00 - 0 65 61 0 >># HG/HD2 P12 >> 630 1.788 3.465 0 U 2.691e+03 0.00e+00 - 0 65 63 0 >># HG/HD3 P12 >> 633 4.171 7.937 0 U 2.039e+03 0.00e+00 - 0 73 48 0 >># HA P6/H F7 >> 634 4.171 2.008 0 U 4.332e+03 0.00e+00 - 0 73 75 0 >># HA/HB2 P6 >> 638 4.171 1.801 0 U 9.252e+02 0.00e+00 - 0 73 77 0 >># HA/HG3 P6 >> 639 8.143 2.743 0 U 1.164e+02 0.00e+00 - 0 114 116 0 >># H/HB3 26 >> 640 8.143 2.972 0 U 3.328e+01 0.00e+00 - 0 114 115 0 >># H/HB2 26 >> 641 8.143 4.243 0 U 6.414e+01 0.00e+00 - 0 114 113 0 >># H/HA 26 >> 643 2.857 4.378 0 U 4.235e+02 0.00e+00 - 0 43 40 0 >># HB3/HA 10 >> 644 2.857 7.994 0 U 5.767e+01 0.00e+00 - 0 43 41 0 >># HB3/H 10 >> 647 1.797 1.980 0 U 1.419e+03 0.00e+00 - 0 12 11 0 >># HB3/HB2 3 >> 648 1.797 8.348 0 U 1.258e+02 0.00e+00 - 0 12 9 0 >># HB3/H 3 >> 649 1.797 2.252 0 U 7.334e+01 0.00e+00 - 0 12 10 0 >># HB3/HG 3 >> 651 1.797 4.476 0 U 1.413e+02 0.00e+00 - 0 12 8 0 >># HB3/HA 3 >> 652 2.135 3.646 0 U 5.071e+02 0.00e+00 - 0 58 55 0 >># HB2/HD2 P9 >> 653 2.135 3.468 0 U 2.657e+02 0.00e+00 - 0 58 57 0 >># HB2/HD3 P9 >> 654 2.135 4.283 0 U 2.203e+03 0.00e+00 - 0 58 56 0 >># HB2/HA P9 >> 655 2.135 1.752 0 U 8.686e+03 0.00e+00 - 0 58 60 0 >># HB2/HB3 P9 >> 656 2.135 1.863 0 U 2.929e+02 0.00e+00 - 0 58 59 0 >># HB2/HG P9 >> 658 3.552 1.605 0 U 6.690e+01 0.00e+00 - 0 72 78 0 >># HD2/HB3 P6 >> 659 3.552 4.422 0 U 1.871e+03 0.00e+00 - 0 72 17 0 >># HD2 P6/HA Q5 >> 660 3.552 2.008 0 U 4.167e+02 0.00e+00 - 0 72 75 0 >># HD2/HB2 P6 >> 662 3.552 4.171 0 U 1.042e+03 0.00e+00 - 0 72 73 0 >># HD2/HA P6 >> 664 3.552 1.801 0 U 8.891e+02 0.00e+00 - 0 72 77 0 >># HD2/HG3 P6 >> 665 1.913 2.094 0 U 4.064e+01 0.00e+00 - 0 135 134 0 >># HG3/HG2 30 >> 667 1.913 3.952 0 U 1.387e+02 0.00e+00 - 0 135 132 0 >># HG3/HA 30 >> 668 1.913 1.615 0 U 4.956e+01 0.00e+00 - 0 135 137 0 >># HG3/HB3 30 >> 669 1.913 1.758 0 U 4.985e+03 0.00e+00 - 0 135 136 0 >># HG3/HB2 30 >> 672 1.912 4.422 0 U 1.277e+03 0.00e+00 - 0 20 17 0 >># HB2/HA Q5 >> 673 1.912 2.191 0 U 5.237e+03 0.00e+00 - 0 20 19 0 >># HB2/HG Q5 >> 674 1.912 8.286 0 U 5.266e+02 0.00e+00 - 0 20 18 0 >># HB2/H Q5 >> 675 1.912 1.912 0 U 2.854e+07 0.00e+00 - 0 20 20 0 >># HB2/HB2 Q5 >> 676 2.827 7.958 0 U 2.409e+02 0.00e+00 - 0 46 45 0 >># HB/H 11 >> 677 2.827 4.277 0 U 9.519e+02 0.00e+00 - 0 46 44 0 >># HB/HA 11 >> 678 2.827 2.827 0 U 9.179e+05 0.00e+00 - 0 46 46 0 >># HB/HB 11 >> 680 4.476 8.348 0 U 1.082e+02 0.00e+00 - 0 8 9 0 >># HA/H 3 >> 684 4.419 1.724 0 U 2.180e+00 0.00e+00 - 0 88 91 0 >># HA/HB2 21 >> 687 4.419 3.292 0 U 3.558e+01 0.00e+00 - 0 88 89 0 >># HA/HD2 21 >> 691 4.440 8.229 0 U 1.852e+02 0.00e+00 - 0 26 27 0 >># HA/H Q11 >> 693 4.440 3.465 0 U 1.067e+02 0.00e+00 - 0 26 63 0 >># HA Q11/HD3 P12 >> 694 4.440 2.171 0 U 1.507e+02 0.00e+00 - 0 26 28 0 >># HA/HG Q11 >> 697 3.793 8.535 0 U 1.083e+02 0.00e+00 - 0 97 98 0 >># HA/H 22 >> 699 2.211 4.134 0 U 1.291e+03 0.00e+00 - 0 15 13 0 >># HG/HA Q10 >> 700 2.211 8.301 0 U 3.556e+02 0.00e+00 - 0 15 14 0 >># HG/H Q10 >> 701 2.211 1.819 0 U 1.718e+03 0.00e+00 - 0 15 16 0 >># HG/HB Q10 >> 702 2.211 2.211 0 U 3.699e+05 0.00e+00 - 0 15 15 0 >># HG/HG Q10 >> 704 1.852 3.664 0 U 8.836e+02 0.00e+00 - 0 83 80 0 >># HG/HD2 P8 >> 705 1.852 4.524 0 U 2.482e+02 0.00e+00 - 0 83 79 0 >># HG/HA P8 >> 707 1.852 2.167 0 U 7.311e+03 0.00e+00 - 0 83 82 0 >># HG/HB2 P8 >> 708 1.852 3.402 0 U 1.171e+03 0.00e+00 - 0 83 81 0 >># HG/HD3 P8 >> 709 2.167 1.740 0 U 4.228e+03 0.00e+00 - 0 82 84 0 >># HB2/HB3 P8 >> 710 2.167 3.664 0 U 6.167e+02 0.00e+00 - 0 82 80 0 >># HB2/HD2 P8 >> 711 2.167 4.524 0 U 9.075e+02 0.00e+00 - 0 82 79 0 >># HB2/HA P8 >> 713 2.167 2.167 0 U 6.854e+07 0.00e+00 - 0 82 82 0 >># HB2/HB2 P8 >> 714 2.167 3.402 0 U 2.402e+02 0.00e+00 - 0 82 81 0 >># HB2/HD3 P8 >> 715 4.204 1.944 0 U 2.920e+02 0.00e+00 - 0 103 106 0 >># HA/HB 24 >> 716 4.204 2.231 0 U 1.854e+02 0.00e+00 - 0 103 105 0 >># HA/HG 24 >> 717 4.204 8.186 0 U 1.675e+02 0.00e+00 - 0 103 104 0 >># HA/H 24 >> 720 1.739 8.229 0 U 1.317e+02 0.00e+00 - 0 30 27 0 >># HB3/H Q11 >> 722 1.739 4.440 0 U 1.087e+03 0.00e+00 - 0 30 26 0 >># HB3/HA Q11 >> 723 1.739 1.739 0 U 8.935e+06 0.00e+00 - 0 30 30 0 >># HB3/HB3 Q11 >> 726 1.801 3.467 0 U 2.078e+03 0.00e+00 - 0 77 74 0 >># HG3/HD3 P6 >> 728 1.801 3.552 0 U 1.902e+03 0.00e+00 - 0 77 72 0 >># HG3/HD2 P6 >> 729 1.801 1.801 0 U 7.519e+07 0.00e+00 - 0 77 77 0 >># HG3/HG3 P6 >> 732 1.891 4.161 0 U 1.700e+03 0.00e+00 - 0 120 117 0 >># HB2/HA 27 >> 733 1.891 1.891 0 U 3.205e+05 0.00e+00 - 0 120 120 0 >># HB2/HB2 27 >> 734 1.891 8.120 0 U 3.061e+01 0.00e+00 - 0 120 118 0 >># HB2/H 27 >> 737 8.120 4.161 0 U 1.725e+00 0.00e+00 - 0 118 117 0 >># H/HA 27 >> 740 1.807 4.194 0 U 1.613e+03 0.00e+00 - 0 71 68 0 >># HG/HA 17 >> 741 1.807 3.276 0 U 3.676e+02 0.00e+00 - 0 71 69 0 >># HG/HD3 17 >> 742 1.807 2.192 0 U 1.913e+04 0.00e+00 - 0 71 70 0 >># HG/HB 17 >> 744 1.807 3.347 0 U 2.806e+02 0.00e+00 - 0 71 67 0 >># HG/HD2 17 >> 745 3.402 1.740 0 U 3.846e+02 0.00e+00 - 0 81 84 0 >># HD3/HB3 P8 >> 747 3.402 3.664 0 U 4.921e+03 0.00e+00 - 0 81 80 0 >># HD3/HD2 P8 >> 749 3.402 1.852 0 U 6.548e+02 0.00e+00 - 0 81 83 0 >># HD3/HG P8 >> 750 3.402 2.167 0 U 9.029e+01 0.00e+00 - 0 81 82 0 >># HD3/HB2 P8 >> 752 3.347 4.194 0 U 6.398e+02 0.00e+00 - 0 67 68 0 >># HD2/HA 17 >> 754 3.347 2.192 0 U 1.056e+02 0.00e+00 - 0 67 70 0 >># HD2/HB 17 >> 755 3.347 1.807 0 U 1.088e+02 0.00e+00 - 0 67 71 0 >># HD2/HG 17 >> 757 8.283 1.916 0 U 5.347e+02 0.00e+00 - 0 23 76 0 >># H/HG2 Q3 >> 758 8.283 2.189 0 U 1.661e+03 0.00e+00 - 0 23 24 0 >># H/HG Q3 >> 759 8.283 3.851 0 U 3.095e+03 0.00e+00 - 0 23 1 0 >># H Q3/HA G2 >> 761 8.283 1.723 0 U 2.839e+02 0.00e+00 - 0 23 25 0 >># H/HB Q3 >> 762 8.283 8.589 0 U 2.853e+02 0.00e+00 - 0 23 2 0 >># H Q3/H G2 >> 765 6.674 2.823 0 U 8.466e+01 0.00e+00 - 0 96 54 0 >># HE/HB3 Y13 >> 766 6.674 7.663 0 U 1.250e+03 0.00e+00 - 0 96 52 0 >># HE/H Y13 >> 767 6.674 4.333 0 U 5.284e+01 0.00e+00 - 0 96 51 0 >># HE/HA Y13 >> 768 6.674 6.983 0 U 6.498e+03 0.00e+00 - 0 96 95 0 >># HE/HD Y13 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 HN . . 6132 ppm . . . 4.76 . . 34340 1 >> 1 . . H 1 H . aliased 6132 ppm . . . 4.76 . . 34340 1 >> >> stop_ >> >>save_ >> ; save_