data_34342 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; P31-43. ; _BMRB_accession_number 34342 _BMRB_flat_file_name bmr34342.str _Entry_type original _Submission_date 2018-12-20 _Accession_date 2018-12-20 _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" 73 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 34340 'peptide LGQQQPFPPQQPY' 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-ALA-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 1501.639 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence ; LGQQQAFPPQQPY ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 GLY 3 GLN 4 GLN 5 GLN 6 ALA 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 '1.4 mM 1H 5675, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.4 mM '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 'data analysis' 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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 pH 4.7 . 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 protons ppm 0 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 3.901 0.020 1 2 1 1 LEU HG H 1.566 0.020 1 3 1 1 LEU HD1 H 0.784 0.020 1 4 1 1 LEU HD2 H 0.784 0.020 1 5 2 2 GLY H H 8.589 0.020 1 6 2 2 GLY HA2 H 3.847 0.020 1 7 2 2 GLY HA3 H 3.847 0.020 1 8 3 3 GLN H H 8.295 0.020 1 9 3 3 GLN HA H 4.166 0.020 1 10 3 3 GLN HB2 H 2.196 0.020 1 11 3 3 GLN HB3 H 2.196 0.020 1 12 3 3 GLN HG2 H 1.921 0.020 2 13 3 3 GLN HG3 H 1.814 0.020 2 14 4 4 GLN H H 8.373 0.020 1 15 4 4 GLN HA H 4.134 0.020 1 16 4 4 GLN HB2 H 1.900 0.020 2 17 4 4 GLN HB3 H 1.810 0.020 2 18 4 4 GLN HG2 H 2.182 0.020 1 19 4 4 GLN HG3 H 2.182 0.020 1 20 5 5 GLN H H 8.248 0.020 1 21 5 5 GLN HA H 4.085 0.020 1 22 5 5 GLN HB2 H 1.810 0.020 2 23 5 5 GLN HB3 H 1.738 0.020 2 24 5 5 GLN HG2 H 2.089 0.020 1 25 5 5 GLN HG3 H 2.089 0.020 1 26 6 6 ALA H H 8.096 0.020 1 27 6 6 ALA HA H 4.078 0.020 1 28 6 6 ALA HB H 1.097 0.020 1 29 7 7 PHE H H 7.988 0.020 1 30 7 7 PHE HA H 4.708 0.020 1 31 7 7 PHE HB2 H 2.989 0.020 2 32 7 7 PHE HB3 H 2.705 0.020 2 33 7 7 PHE HD1 H 7.125 0.020 1 34 7 7 PHE HD2 H 7.125 0.020 1 35 7 7 PHE HE1 H 7.175 0.020 1 36 7 7 PHE HE2 H 7.175 0.020 1 37 8 8 PRO HA H 4.561 0.020 1 38 8 8 PRO HB2 H 2.181 0.020 1 39 8 8 PRO HB3 H 2.181 0.020 1 40 8 8 PRO HG2 H 1.871 0.020 2 41 8 8 PRO HG3 H 1.756 0.020 2 42 8 8 PRO HD2 H 3.646 0.020 2 43 8 8 PRO HD3 H 3.455 0.020 2 44 9 9 PRO HA H 4.290 0.020 1 45 9 9 PRO HB2 H 2.135 0.020 2 46 9 9 PRO HB3 H 1.742 0.020 2 47 9 9 PRO HG2 H 1.861 0.020 1 48 9 9 PRO HG3 H 1.861 0.020 1 49 9 9 PRO HD2 H 3.641 0.020 2 50 9 9 PRO HD3 H 3.467 0.020 2 51 10 10 GLN H H 8.304 0.020 1 52 10 10 GLN HA H 4.135 0.020 1 53 10 10 GLN HB2 H 1.921 0.020 2 54 10 10 GLN HB3 H 1.814 0.020 2 55 10 10 GLN HG2 H 2.203 0.020 1 56 10 10 GLN HG3 H 2.203 0.020 1 57 11 11 GLN H H 8.229 0.020 1 58 11 11 GLN HA H 4.437 0.020 1 59 11 11 GLN HB2 H 1.880 0.020 2 60 11 11 GLN HB3 H 1.730 0.020 2 61 11 11 GLN HG2 H 2.172 0.020 1 62 11 11 GLN HG3 H 2.172 0.020 1 63 12 12 PRO HA H 4.218 0.020 1 64 12 12 PRO HB2 H 2.027 0.020 1 65 12 12 PRO HB3 H 2.027 0.020 1 66 12 12 PRO HG2 H 1.795 0.020 2 67 12 12 PRO HG3 H 1.675 0.020 2 68 12 12 PRO HD2 H 3.561 0.020 2 69 12 12 PRO HD3 H 3.468 0.020 2 70 13 13 TYR H H 7.818 0.020 1 71 13 13 TYR HA H 4.384 0.020 1 72 13 13 TYR HB2 H 2.915 0.020 2 73 13 13 TYR HB3 H 2.836 0.020 2 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H ROESY' _Number_of_spectral_dimensions 1 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 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 34342 >> _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 1 >> _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 >> 2 8.304 8.229 0 U 4.610e+02 0.00e+00 - 0 141 24 0 >># H Q10/H Q11 >> 4 8.373 8.248 0 U 5.043e+02 0.00e+00 - 0 4 14 0 >># H Q4/H Q5 >> 5 8.373 8.295 0 U 8.376e+02 0.00e+00 - 0 4 9 0 >># H Q4/H Q3 >> 7 8.248 8.096 0 U 4.334e+02 0.00e+00 - 0 14 53 0 >># H Q5/H A6 >> 8 8.096 8.248 0 U 1.399e+02 0.00e+00 - 0 53 14 0 >># H A6/H Q5 >> 10 8.096 7.988 0 U 6.993e+02 0.00e+00 - 0 53 61 0 >># H A6/H F7 >> 11 4.218 7.818 0 U 2.738e+03 0.00e+00 - 0 81 170 0 >># HA P12/H Y13 >> 12 7.818 4.218 0 U 1.585e+03 0.00e+00 - 0 170 81 0 >># H Y13/HA P12 >> 14 1.771 3.679 0 U 1.554e+02 0.00e+00 - 0 98 97 0 >># ?/? 24 >> 18 4.165 4.165 0 U 2.167e+07 0.00e+00 - 0 168 168 0 >># HA/HA 37 >> 19 4.165 2.328 0 U 4.563e+02 0.00e+00 - 0 168 142 0 >># HA/? 37 >> 20 4.165 8.233 0 U 1.089e+03 0.00e+00 - 0 168 143 0 >># HA/? 37 >> 22 2.090 1.736 0 U 1.293e+03 0.00e+00 - 0 158 161 0 >># HB/HG3 40 >> 23 2.090 1.814 0 U 4.272e+02 0.00e+00 - 0 158 160 0 >># HB/HG2 40 >> 24 2.090 4.098 0 U 1.134e+03 0.00e+00 - 0 158 159 0 >># HB/HA 40 >> 27 1.780 3.683 0 U 1.637e+02 0.00e+00 - 0 150 148 0 >># HB/HA 38 >> 30 1.780 1.677 0 U 1.993e+04 0.00e+00 - 0 150 151 0 >># HB/HG2 38 >> 33 2.028 1.653 0 U 2.215e+03 0.00e+00 - 0 127 125 0 >># ?/? 32 >> 38 1.810 4.085 0 U 6.219e+02 0.00e+00 - 0 16 13 0 >># HB2/HA Q5 >> 41 4.166 8.373 0 U 2.652e+03 0.00e+00 - 0 8 4 0 >># HA Q3/H Q4 >> 42 4.166 1.814 0 U 2.514e+03 0.00e+00 - 0 8 12 0 >># HA/HG3 Q3 >> 43 4.166 1.921 0 U 2.664e+03 0.00e+00 - 0 8 11 0 >># HA/HG2 Q3 >> 44 4.166 2.196 0 U 2.740e+03 0.00e+00 - 0 8 10 0 >># HA/HB Q3 >> 45 4.166 8.295 0 U 2.338e+03 0.00e+00 - 0 8 9 0 >># HA/H Q3 >> 47 2.203 1.814 0 U 6.039e+03 0.00e+00 - 0 140 167 0 >># HG/HB3 Q10 >> 49 2.203 4.135 0 U 1.278e+03 0.00e+00 - 0 140 144 0 >># HG/HA Q10 >> 50 2.203 8.304 0 U 4.718e+02 0.00e+00 - 0 140 141 0 >># HG/H Q10 >> 51 6.670 2.837 0 U 1.322e+02 0.00e+00 - 0 132 67 0 >># HE/HB3 16 >> 52 6.670 2.923 0 U 1.436e+02 0.00e+00 - 0 132 66 0 >># HE/HB2 16 >> 54 2.693 3.008 0 U 1.309e+04 0.00e+00 - 0 124 123 0 >># HB3/HB2 31 >> 55 2.693 8.056 0 U 1.677e+01 0.00e+00 - 0 124 122 0 >># HB3/H 31 >> 56 2.693 4.742 0 U 4.818e+01 0.00e+00 - 0 124 121 0 >># HB3/HA 31 >> 60 2.838 2.916 0 U 1.618e+05 0.00e+00 - 0 108 107 0 >># HB3/HB2 26 >> 61 2.838 7.732 0 U 1.240e+02 0.00e+00 - 0 108 106 0 >># HB3/H 26 >> 64 3.455 1.756 0 U 8.353e+02 0.00e+00 - 0 92 131 0 >># HD3/HG3 P8 >> 65 3.455 3.646 0 U 4.727e+03 0.00e+00 - 0 92 91 0 >># HD3/HD2 P8 >> 66 3.455 1.871 0 U 6.604e+02 0.00e+00 - 0 92 130 0 >># HD3/HG2 P8 >> 68 3.455 2.181 0 U 5.810e+02 0.00e+00 - 0 92 129 0 >># HD3/HB P8 >> 70 3.455 2.989 0 U 1.005e+03 0.00e+00 - 0 92 62 0 >># HD3 P8/HB2 F7 >> 71 2.027 2.027 0 U 7.440e+04 0.00e+00 - 0 83 83 0 >># HB/HB P12 >> 72 2.027 1.675 0 U 4.842e+03 0.00e+00 - 0 83 157 0 >># HB/HG3 P12 >> 73 2.027 3.468 0 U 1.703e+02 0.00e+00 - 0 83 82 0 >># HB/HD3 P12 >> 74 2.027 4.218 0 U 4.567e+03 0.00e+00 - 0 83 81 0 >># HB/HA P12 >> 75 2.027 3.561 0 U 3.337e+02 0.00e+00 - 0 83 80 0 >># HB/HD2 P12 >> 77 4.290 4.290 0 U 3.202e+04 0.00e+00 - 0 75 75 0 >># HA/HA P9 >> 78 4.290 1.861 0 U 4.570e+02 0.00e+00 - 0 75 76 0 >># HA/HG P9 >> 79 4.290 1.742 0 U 3.227e+02 0.00e+00 - 0 75 77 0 >># HA/HB3 P9 >> 80 4.290 2.135 0 U 1.185e+03 0.00e+00 - 0 75 74 0 >># HA/HB2 P9 >> 81 4.290 3.641 0 U 7.436e+02 0.00e+00 - 0 75 79 0 >># HA/HD2 P9 >> 82 4.290 3.467 0 U 3.818e+02 0.00e+00 - 0 75 78 0 >># HA/HD3 P9 >> 83 4.290 8.304 0 U 3.405e+03 0.00e+00 - 0 75 141 0 >># HA P9/H Q10 >> 84 4.290 8.110 0 U 8.815e+01 0.00e+00 - 0 75 35 0 >># HA P9/H 8 >> 85 2.837 2.837 0 U 4.222e+06 0.00e+00 - 0 67 67 0 >># HB3/HB3 16 >> 88 2.801 7.954 0 U 3.300e+02 0.00e+00 - 0 59 58 0 >># HB/H 14 >> 90 2.801 7.112 0 U 1.713e+03 0.00e+00 - 0 59 137 0 >># HB/HD 14 >> 91 2.801 7.233 0 U 3.152e+02 0.00e+00 - 0 59 136 0 >># HB/HE 14 >> 93 8.191 4.199 0 U 3.970e+02 0.00e+00 - 0 51 50 0 >># H/HA 11 >> 95 2.880 8.137 0 U 9.693e+01 0.00e+00 - 0 43 41 0 >># HB3/H 9 >> 99 1.654 2.166 0 U 3.057e+02 0.00e+00 - 0 34 38 0 >># HG3/HB2 8 >> 100 1.654 2.015 0 U 7.109e+02 0.00e+00 - 0 34 37 0 >># HG3/HB3 8 >> 103 8.191 4.447 0 U 6.393e+01 0.00e+00 - 0 26 25 0 >># H/HA 6 >> 104 8.191 2.180 0 U 1.885e+02 0.00e+00 - 0 26 27 0 >># H/HB 6 >> 105 3.679 1.771 0 U 7.824e+02 0.00e+00 - 0 97 98 0 >># ?/? 24 >> 107 3.679 1.862 0 U 1.874e+03 0.00e+00 - 0 97 96 0 >># ?/? 24 >> 111 2.915 7.818 0 U 4.425e+02 0.00e+00 - 0 171 170 0 >># HB2/H Y13 >> 113 2.915 4.384 0 U 1.122e+03 0.00e+00 - 0 171 169 0 >># HB2/HA Y13 >> 117 1.814 4.135 0 U 1.006e+03 0.00e+00 - 0 167 144 0 >># HB3/HA Q10 >> 118 1.814 8.304 0 U 3.164e+02 0.00e+00 - 0 167 141 0 >># HB3/H Q10 >> 119 1.675 2.027 0 U 5.897e+03 0.00e+00 - 0 157 83 0 >># HG3/HB P12 >> 121 1.675 3.468 0 U 4.169e+02 0.00e+00 - 0 157 82 0 >># HG3/HD3 P12 >> 123 1.675 3.561 0 U 2.536e+02 0.00e+00 - 0 157 80 0 >># HG3/HD2 P12 >> 127 3.229 3.683 0 U 7.695e+01 0.00e+00 - 0 149 148 0 >># HD3/HA 38 >> 129 3.229 1.555 0 U 4.621e+02 0.00e+00 - 0 149 152 0 >># HD3/HG3 38 >> 130 3.229 1.677 0 U 2.020e+02 0.00e+00 - 0 149 151 0 >># HD3/HG2 38 >> 131 2.301 2.028 0 U 1.054e+02 0.00e+00 - 0 128 127 0 >># ?/? 32 >> 133 2.301 1.653 0 U 4.256e+01 0.00e+00 - 0 128 125 0 >># ?/? 32 >> 135 2.328 4.165 0 U 2.630e+02 0.00e+00 - 0 142 168 0 >># ?/HA 37 >> 137 2.328 8.233 0 U 3.961e+01 0.00e+00 - 0 142 143 0 >># ?/? 37 >> 139 6.624 6.960 0 U 2.602e+03 0.00e+00 - 0 134 135 0 >># ?/? 34 >> 143 2.089 1.810 0 U 4.496e+02 0.00e+00 - 0 15 16 0 >># HG/HB2 Q5 >> 145 2.089 8.248 0 U 2.096e+02 0.00e+00 - 0 15 14 0 >># HG/H Q5 >> 146 2.089 4.085 0 U 7.368e+02 0.00e+00 - 0 15 13 0 >># HG/HA Q5 >> 147 2.089 1.738 0 U 1.762e+03 0.00e+00 - 0 15 17 0 >># HG/HB3 Q5 >> 150 1.810 2.182 0 U 3.662e+03 0.00e+00 - 0 7 5 0 >># HB3/HG Q4 >> 151 1.810 8.373 0 U 1.787e+02 0.00e+00 - 0 7 4 0 >># HB3/H Q4 >> 152 1.810 4.134 0 U 8.707e+02 0.00e+00 - 0 7 3 0 >># HB3/HA Q4 >> 153 1.756 3.455 0 U 9.199e+02 0.00e+00 - 0 131 92 0 >># HG3/HD3 P8 >> 154 1.756 1.756 0 U 9.541e+04 0.00e+00 - 0 131 131 0 >># HG3/HG3 P8 >> 155 1.756 3.646 0 U 3.050e+02 0.00e+00 - 0 131 91 0 >># HG3/HD2 P8 >> 158 1.756 2.181 0 U 8.595e+03 0.00e+00 - 0 131 129 0 >># HG3/HB P8 >> 159 3.008 2.693 0 U 1.179e+04 0.00e+00 - 0 123 124 0 >># HB2/HB3 31 >> 160 3.008 3.008 0 U 1.506e+05 0.00e+00 - 0 123 123 0 >># HB2/HB2 31 >> 164 8.123 4.520 0 U 1.366e+02 0.00e+00 - 0 115 114 0 >># H/HA 28 >> 165 2.916 2.838 0 U 4.259e+02 0.00e+00 - 0 107 108 0 >># HB2/HB3 26 >> 166 2.916 2.916 0 U 5.244e+05 0.00e+00 - 0 107 107 0 >># HB2/HB2 26 >> 167 2.916 7.732 0 U 1.613e+02 0.00e+00 - 0 107 106 0 >># HB2/H 26 >> 169 3.646 3.455 0 U 7.329e+03 0.00e+00 - 0 91 92 0 >># HD2/HD3 P8 >> 170 3.646 1.756 0 U 6.507e+02 0.00e+00 - 0 91 131 0 >># HD2/HG3 P8 >> 172 3.646 1.871 0 U 1.766e+03 0.00e+00 - 0 91 130 0 >># HD2/HG2 P8 >> 174 3.646 2.181 0 U 6.095e+02 0.00e+00 - 0 91 129 0 >># HD2/HB P8 >> 176 3.468 2.027 0 U 1.727e+02 0.00e+00 - 0 82 83 0 >># HD3/HB P12 >> 177 3.468 1.675 0 U 5.741e+02 0.00e+00 - 0 82 157 0 >># HD3/HG3 P12 >> 179 3.468 4.447 0 U 5.148e+01 0.00e+00 - 0 82 25 0 >># HD3 P12/HA 6 >> 182 3.468 1.795 0 U 2.239e+03 0.00e+00 - 0 82 84 0 >># HD3/HG2 P12 >> 185 7.954 2.801 0 U 3.710e+02 0.00e+00 - 0 58 59 0 >># H/HB 14 >> 187 7.954 4.284 0 U 1.083e+02 0.00e+00 - 0 58 57 0 >># H/HA 14 >> 188 7.954 7.112 0 U 5.390e+02 0.00e+00 - 0 58 137 0 >># H/HD 14 >> 189 7.954 7.233 0 U 1.645e+02 0.00e+00 - 0 58 136 0 >># H/HE 14 >> 190 7.954 4.116 0 U 9.240e+02 0.00e+00 - 0 58 68 0 >># H 14/HA 13 >> 191 4.199 8.191 0 U 5.864e+02 0.00e+00 - 0 50 51 0 >># HA/H 11 >> 192 4.199 4.199 0 U 7.757e+04 0.00e+00 - 0 50 50 0 >># HA/HA 11 >> 193 8.137 2.880 0 U 1.741e+02 0.00e+00 - 0 41 43 0 >># H/HB3 9 >> 195 8.137 4.426 0 U 1.226e+02 0.00e+00 - 0 41 40 0 >># H/HA 9 >> 196 8.137 3.006 0 U 1.580e+02 0.00e+00 - 0 41 44 0 >># H/HB2 9 >> 197 4.447 8.191 0 U 1.451e+02 0.00e+00 - 0 25 26 0 >># HA/H 6 >> 198 4.447 3.468 0 U 2.236e+03 0.00e+00 - 0 25 82 0 >># HA 6/HD3 P12 >> 200 4.447 3.561 0 U 2.935e+03 0.00e+00 - 0 25 80 0 >># HA 6/HD2 P12 >> 201 4.447 2.180 0 U 8.135e+02 0.00e+00 - 0 25 27 0 >># HA/HB 6 >> 202 1.777 1.777 0 U 4.252e+05 0.00e+00 - 0 104 104 0 >># ?/? 25 >> 209 1.862 1.554 0 U 4.705e+02 0.00e+00 - 0 96 100 0 >># ?/? 24 >> 210 1.862 1.676 0 U 1.796e+03 0.00e+00 - 0 96 99 0 >># ?/? 24 >> 212 8.589 3.847 0 U 2.642e+03 0.00e+00 - 0 2 1 0 >># H/HA G2 >> 213 8.589 3.901 0 U 3.033e+03 0.00e+00 - 0 2 70 0 >># H G2/HA L1 >> 214 8.589 8.295 0 U 3.918e+02 0.00e+00 - 0 2 9 0 >># H G2/H Q3 >> 215 1.921 2.203 0 U 2.042e+04 0.00e+00 - 0 166 140 0 >># HB2/HG Q10 >> 217 1.921 1.921 0 U 4.624e+04 0.00e+00 - 0 166 166 0 >># HB2/HB2 Q10 >> 218 1.921 4.135 0 U 1.930e+03 0.00e+00 - 0 166 144 0 >># HB2/HA Q10 >> 219 1.921 8.304 0 U 1.401e+02 0.00e+00 - 0 166 141 0 >># HB2/H Q10 >> 223 1.742 2.137 0 U 3.269e+03 0.00e+00 - 0 156 153 0 >># HG3/HB 39 >> 224 3.683 1.780 0 U 1.833e+02 0.00e+00 - 0 148 150 0 >># HA/HB 38 >> 225 3.683 3.229 0 U 2.205e+02 0.00e+00 - 0 148 149 0 >># HA/HD3 38 >> 226 3.683 3.683 0 U 4.389e+04 0.00e+00 - 0 148 148 0 >># HA/HA 38 >> 227 3.683 3.317 0 U 6.171e+02 0.00e+00 - 0 148 147 0 >># HA/HD2 38 >> 228 3.683 1.555 0 U 2.447e+03 0.00e+00 - 0 148 152 0 >># HA/HG3 38 >> 229 3.683 1.677 0 U 2.812e+03 0.00e+00 - 0 148 151 0 >># HA/HG2 38 >> 230 8.233 4.165 0 U 1.101e+03 0.00e+00 - 0 143 168 0 >># ?/HA 37 >> 231 8.233 2.328 0 U 1.132e+02 0.00e+00 - 0 143 142 0 >># ?/? 37 >> 232 8.233 8.233 0 U 6.289e+03 0.00e+00 - 0 143 143 0 >># ?/? 37 >> 233 6.960 6.624 0 U 2.918e+03 0.00e+00 - 0 135 134 0 >># ?/? 34 >> 237 3.260 4.408 0 U 4.279e+01 0.00e+00 - 0 95 93 0 >># ?/HA 23 >> 239 1.653 2.301 0 U 1.035e+02 0.00e+00 - 0 125 128 0 >># ?/? 32 >> 242 1.861 4.290 0 U 2.219e+04 0.00e+00 - 0 76 75 0 >># HG/HA P9 >> 243 1.861 1.861 0 U 1.346e+09 0.00e+00 - 0 76 76 0 >># HG/HG P9 >> 244 1.861 1.742 0 U 1.212e+05 0.00e+00 - 0 76 77 0 >># HG/HB3 P9 >> 245 1.861 2.135 0 U 2.262e+02 0.00e+00 - 0 76 74 0 >># HG/HB2 P9 >> 247 1.861 3.467 0 U 7.057e+02 0.00e+00 - 0 76 78 0 >># HG/HD3 P9 >> 248 8.248 1.810 0 U 3.241e+02 0.00e+00 - 0 14 16 0 >># H/HB2 Q5 >> 249 8.248 2.089 0 U 3.417e+02 0.00e+00 - 0 14 15 0 >># H/HG Q5 >> 251 8.248 4.085 0 U 5.616e+02 0.00e+00 - 0 14 13 0 >># H/HA Q5 >> 252 8.248 4.134 0 U 7.076e+02 0.00e+00 - 0 14 3 0 >># H Q5/HA Q4 >> 253 8.248 1.738 0 U 2.129e+02 0.00e+00 - 0 14 17 0 >># H/HB3 Q5 >> 255 1.900 1.900 0 U 3.008e+05 0.00e+00 - 0 6 6 0 >># HB2/HB2 Q4 >> 258 1.900 4.134 0 U 2.070e+02 0.00e+00 - 0 6 3 0 >># HB2/HA Q4 >> 259 3.847 8.589 0 U 2.094e+03 0.00e+00 - 0 1 2 0 >># HA/H G2 >> 261 3.847 2.196 0 U 5.251e+02 0.00e+00 - 0 1 10 0 >># HA G2/HB Q3 >> 262 3.852 8.292 0 U 3.396e+03 0.00e+00 - 0 1 9 0 >># HA G2/H Q3 >> 263 1.871 3.455 0 U 1.767e+03 0.00e+00 - 0 130 92 0 >># HG2/HD3 P8 >> 265 1.871 3.646 0 U 2.429e+03 0.00e+00 - 0 130 91 0 >># HG2/HD2 P8 >> 266 1.871 1.871 0 U 2.081e+07 0.00e+00 - 0 130 130 0 >># HG2/HG2 P8 >> 268 1.871 2.181 0 U 2.075e+03 0.00e+00 - 0 130 129 0 >># HG2/HB P8 >> 269 8.056 2.693 0 U 3.879e+01 0.00e+00 - 0 122 124 0 >># H/HB3 31 >> 271 8.056 8.056 0 U 2.025e+04 0.00e+00 - 0 122 122 0 >># H/H 31 >> 273 4.520 8.123 0 U 2.379e+01 0.00e+00 - 0 114 115 0 >># HA/H 28 >> 275 7.732 2.838 0 U 9.493e+01 0.00e+00 - 0 106 108 0 >># H/HB3 26 >> 276 7.732 2.916 0 U 1.041e+02 0.00e+00 - 0 106 107 0 >># H/HB2 26 >> 279 4.561 3.455 0 U 8.150e+02 0.00e+00 - 0 90 92 0 >># HA/HD3 P8 >> 280 4.561 1.756 0 U 6.147e+02 0.00e+00 - 0 90 131 0 >># HA/HG3 P8 >> 281 4.561 3.646 0 U 2.976e+03 0.00e+00 - 0 90 91 0 >># HA/HD2 P8 >> 282 4.561 1.871 0 U 8.296e+02 0.00e+00 - 0 90 130 0 >># HA/HG2 P8 >> 284 4.561 2.181 0 U 2.337e+03 0.00e+00 - 0 90 129 0 >># HA/HB P8 >> 285 4.218 2.027 0 U 2.568e+03 0.00e+00 - 0 81 83 0 >># HA/HB P12 >> 286 4.218 1.675 0 U 6.351e+02 0.00e+00 - 0 81 157 0 >># HA/HG3 P12 >> 287 4.218 3.468 0 U 7.294e+02 0.00e+00 - 0 81 82 0 >># HA/HD3 P12 >> 289 4.218 3.561 0 U 8.621e+02 0.00e+00 - 0 81 80 0 >># HA/HD2 P12 >> 290 4.218 1.795 0 U 1.302e+03 0.00e+00 - 0 81 84 0 >># HA/HG2 P12 >> 292 4.125 1.035 0 U 5.847e+02 0.00e+00 - 0 73 72 0 >># HA/HB 18 >> 294 4.284 2.801 0 U 5.426e+02 0.00e+00 - 0 57 59 0 >># HA/HB 14 >> 295 4.284 7.954 0 U 3.878e+02 0.00e+00 - 0 57 58 0 >># HA/H 14 >> 296 4.284 4.284 0 U 1.285e+04 0.00e+00 - 0 57 57 0 >># HA/HA 14 >> 297 4.284 7.112 0 U 1.092e+02 0.00e+00 - 0 57 137 0 >># HA/HD 14 >> 300 4.161 1.811 0 U 5.529e+01 0.00e+00 - 0 49 48 0 >># HA/HB3 10 >> 302 4.161 8.332 0 U 5.039e+02 0.00e+00 - 0 49 46 0 >># HA/H 10 >> 303 4.161 2.288 0 U 5.618e+02 0.00e+00 - 0 49 45 0 >># HA/HB 10 >> 304 4.426 2.880 0 U 6.328e+02 0.00e+00 - 0 40 43 0 >># HA/HB3 9 >> 305 4.426 8.137 0 U 6.477e+02 0.00e+00 - 0 40 41 0 >># HA/H 9 >> 306 4.426 4.426 0 U 4.830e+04 0.00e+00 - 0 40 40 0 >># HA/HA 9 >> 307 4.426 3.006 0 U 4.070e+02 0.00e+00 - 0 40 44 0 >># HA/HB2 9 >> 309 8.229 1.730 0 U 2.656e+02 0.00e+00 - 0 24 23 0 >># H/HB3 Q11 >> 310 8.229 4.135 0 U 2.623e+03 0.00e+00 - 0 24 144 0 >># H Q11/HA Q10 >> 311 8.229 1.880 0 U 2.428e+02 0.00e+00 - 0 24 22 0 >># H/HB2 Q11 >> 312 8.229 2.172 0 U 3.258e+02 0.00e+00 - 0 24 21 0 >># H/HG Q11 >> 313 8.229 4.437 0 U 4.632e+01 0.00e+00 - 0 24 18 0 >># H/HA Q11 >> 316 1.669 3.227 0 U 9.398e+01 0.00e+00 - 0 103 102 0 >># ?/? 25 >> 318 4.079 4.079 0 U 1.986e+06 0.00e+00 - 0 163 163 0 >># HA/HA 41 >> 319 4.079 2.172 0 U 6.926e+02 0.00e+00 - 0 163 162 0 >># HA/HB 41 >> 323 1.860 2.137 0 U 2.167e+02 0.00e+00 - 0 155 153 0 >># HG2/HB 39 >> 324 3.317 1.780 0 U 2.207e+02 0.00e+00 - 0 147 150 0 >># HD2/HB 38 >> 326 3.317 3.683 0 U 4.508e+01 0.00e+00 - 0 147 148 0 >># HD2/HA 38 >> 328 3.317 1.555 0 U 6.396e+02 0.00e+00 - 0 147 152 0 >># HD2/HG3 38 >> 329 3.317 1.677 0 U 3.015e+02 0.00e+00 - 0 147 151 0 >># HD2/HG2 38 >> 331 1.742 1.861 0 U 1.223e+05 0.00e+00 - 0 77 76 0 >># HB3/HG P9 >> 333 1.742 2.135 0 U 3.894e+03 0.00e+00 - 0 77 74 0 >># HB3/HB2 P9 >> 334 1.742 3.641 0 U 3.076e+02 0.00e+00 - 0 77 79 0 >># HB3/HD2 P9 >> 335 1.742 3.467 0 U 1.021e+03 0.00e+00 - 0 77 78 0 >># HB3/HD3 P9 >> 336 7.818 2.915 0 U 3.445e+02 0.00e+00 - 0 170 171 0 >># H/HB2 Y13 >> 338 7.818 2.836 0 U 3.726e+02 0.00e+00 - 0 170 172 0 >># H/HB3 Y13 >> 339 7.818 4.384 0 U 1.320e+02 0.00e+00 - 0 170 169 0 >># H/HA Y13 >> 340 4.085 1.810 0 U 1.230e+03 0.00e+00 - 0 13 16 0 >># HA/HB2 Q5 >> 341 4.085 2.089 0 U 1.075e+03 0.00e+00 - 0 13 15 0 >># HA/HG Q5 >> 342 4.085 8.248 0 U 1.700e+03 0.00e+00 - 0 13 14 0 >># HA/H Q5 >> 344 4.085 1.738 0 U 9.920e+02 0.00e+00 - 0 13 17 0 >># HA/HB3 Q5 >> 345 2.182 1.810 0 U 3.699e+03 0.00e+00 - 0 5 7 0 >># HG/HB3 Q4 >> 346 2.182 1.900 0 U 2.231e+03 0.00e+00 - 0 5 6 0 >># HG/HB2 Q4 >> 349 2.182 4.134 0 U 7.335e+02 0.00e+00 - 0 5 3 0 >># HG/HA Q4 >> 350 7.112 2.801 0 U 1.238e+03 0.00e+00 - 0 137 59 0 >># HD/HB 14 >> 351 7.112 7.954 0 U 4.018e+02 0.00e+00 - 0 137 58 0 >># HD/H 14 >> 352 7.112 4.284 0 U 2.174e+02 0.00e+00 - 0 137 57 0 >># HD/HA 14 >> 356 2.181 1.756 0 U 8.619e+03 0.00e+00 - 0 129 131 0 >># HB/HG3 P8 >> 357 2.181 3.646 0 U 8.511e+01 0.00e+00 - 0 129 91 0 >># HB/HD2 P8 >> 358 2.181 1.871 0 U 5.279e+03 0.00e+00 - 0 129 130 0 >># HB/HG2 P8 >> 360 2.181 2.181 0 U 2.413e+08 0.00e+00 - 0 129 129 0 >># HB/HB P8 >> 361 4.742 2.693 0 U 1.070e+03 0.00e+00 - 0 121 124 0 >># HA/HB3 31 >> 362 4.742 3.008 0 U 1.329e+03 0.00e+00 - 0 121 123 0 >># HA/HB2 31 >> 367 7.175 4.708 0 U 2.150e+02 0.00e+00 - 0 113 63 0 >># HE/HA F7 >> 368 7.175 2.989 0 U 3.108e+02 0.00e+00 - 0 113 62 0 >># HE/HB2 F7 >> 369 7.175 7.988 0 U 3.049e+02 0.00e+00 - 0 113 61 0 >># HE/H F7 >> 370 7.175 2.705 0 U 2.847e+02 0.00e+00 - 0 113 60 0 >># HE/HB3 F7 >> 371 4.392 2.838 0 U 1.871e+03 0.00e+00 - 0 105 108 0 >># HA/HB3 26 >> 372 4.392 2.916 0 U 3.063e+03 0.00e+00 - 0 105 107 0 >># HA/HB2 26 >> 373 4.392 7.732 0 U 1.739e+02 0.00e+00 - 0 105 106 0 >># HA/H 26 >> 375 3.561 2.027 0 U 5.325e+02 0.00e+00 - 0 80 83 0 >># HD2/HB P12 >> 376 3.561 1.675 0 U 3.828e+02 0.00e+00 - 0 80 157 0 >># HD2/HG3 P12 >> 378 3.561 4.447 0 U 4.770e+01 0.00e+00 - 0 80 25 0 >># HD2 P12/HA 6 >> 381 3.561 1.795 0 U 1.533e+03 0.00e+00 - 0 80 84 0 >># HD2/HG2 P12 >> 382 1.035 4.125 0 U 6.043e+01 0.00e+00 - 0 72 73 0 >># HB/HA 18 >> 386 8.144 1.171 0 U 2.935e+02 0.00e+00 - 0 56 55 0 >># H/HB 13 >> 387 8.144 4.116 0 U 7.796e+02 0.00e+00 - 0 56 68 0 >># H/HA 13 >> 389 1.811 1.811 0 U 5.478e+06 0.00e+00 - 0 48 48 0 >># HB3/HB3 10 >> 390 1.811 1.917 0 U 4.678e+03 0.00e+00 - 0 48 47 0 >># HB3/HB2 10 >> 392 1.811 2.288 0 U 7.777e+02 0.00e+00 - 0 48 45 0 >># HB3/HB 10 >> 394 3.981 2.166 0 U 1.841e+02 0.00e+00 - 0 39 38 0 >># HA/HB2 8 >> 395 3.981 2.015 0 U 1.362e+02 0.00e+00 - 0 39 37 0 >># HA/HB3 8 >> 396 3.981 4.408 0 U 5.302e+01 0.00e+00 - 0 39 93 0 >># HA 8/HA 23 >> 397 3.981 8.110 0 U 3.078e+02 0.00e+00 - 0 39 35 0 >># HA/H 8 >> 398 1.730 8.229 0 U 2.142e+02 0.00e+00 - 0 23 24 0 >># HB3/H Q11 >> 399 1.730 1.730 0 U 5.768e+05 0.00e+00 - 0 23 23 0 >># HB3/HB3 Q11 >> 401 1.730 2.172 0 U 7.134e+03 0.00e+00 - 0 23 21 0 >># HB3/HG Q11 >> 403 3.227 1.777 0 U 6.758e+02 0.00e+00 - 0 102 104 0 >># ?/? 25 >> 404 3.227 1.669 0 U 2.020e+02 0.00e+00 - 0 102 103 0 >># ?/? 25 >> 406 3.227 1.552 0 U 4.622e+02 0.00e+00 - 0 102 101 0 >># ?/? 25 >> 407 8.373 4.166 0 U 1.985e+03 0.00e+00 - 0 4 8 0 >># H Q4/HA Q3 >> 408 8.373 1.810 0 U 4.105e+02 0.00e+00 - 0 4 7 0 >># H/HB3 Q4 >> 409 8.373 1.900 0 U 3.647e+02 0.00e+00 - 0 4 6 0 >># H/HB2 Q4 >> 410 8.373 2.182 0 U 5.367e+02 0.00e+00 - 0 4 5 0 >># H/HG Q4 >> 412 8.373 4.134 0 U 7.002e+02 0.00e+00 - 0 4 3 0 >># H/HA Q4 >> 413 2.172 4.079 0 U 2.161e+02 0.00e+00 - 0 162 163 0 >># HB/HA 41 >> 414 2.172 2.172 0 U 3.026e+06 0.00e+00 - 0 162 162 0 >># HB/HB 41 >> 415 4.289 1.742 0 U 3.227e+02 0.00e+00 - 0 154 156 0 >># HA/HG3 39 >> 416 4.289 1.860 0 U 4.570e+02 0.00e+00 - 0 154 155 0 >># HA/HG2 39 >> 418 4.289 2.137 0 U 1.185e+03 0.00e+00 - 0 154 153 0 >># HA/HB 39 >> 419 2.135 4.290 0 U 1.856e+03 0.00e+00 - 0 74 75 0 >># HB2/HA P9 >> 420 2.135 1.861 0 U 2.940e+03 0.00e+00 - 0 74 76 0 >># HB2/HG P9 >> 421 2.135 1.742 0 U 7.518e+03 0.00e+00 - 0 74 77 0 >># HB2/HB3 P9 >> 423 2.135 3.641 0 U 2.845e+02 0.00e+00 - 0 74 79 0 >># HB2/HD2 P9 >> 425 1.814 4.166 0 U 2.515e+03 0.00e+00 - 0 12 8 0 >># HG3/HA Q3 >> 428 1.814 2.196 0 U 6.165e+03 0.00e+00 - 0 12 10 0 >># HG3/HB Q3 >> 429 1.814 8.295 0 U 2.971e+02 0.00e+00 - 0 12 9 0 >># HG3/H Q3 >> 430 4.135 2.203 0 U 1.252e+03 0.00e+00 - 0 144 140 0 >># HA/HG Q10 >> 431 4.135 1.814 0 U 6.192e+02 0.00e+00 - 0 144 167 0 >># HA/HB3 Q10 >> 432 4.135 1.921 0 U 1.531e+03 0.00e+00 - 0 144 166 0 >># HA/HB2 Q10 >> 433 4.135 8.229 0 U 2.794e+03 0.00e+00 - 0 144 24 0 >># HA Q10/H Q11 >> 434 4.135 4.135 0 U 2.060e+05 0.00e+00 - 0 144 144 0 >># HA/HA Q10 >> 435 4.135 8.304 0 U 1.723e+03 0.00e+00 - 0 144 141 0 >># HA/H Q10 >> 436 7.233 2.801 0 U 2.068e+02 0.00e+00 - 0 136 59 0 >># HE/HB 14 >> 437 7.233 7.954 0 U 2.070e+02 0.00e+00 - 0 136 58 0 >># HE/H 14 >> 438 7.233 4.284 0 U 1.720e+02 0.00e+00 - 0 136 57 0 >># HE/HA 14 >> 441 7.999 4.125 0 U 3.709e+02 0.00e+00 - 0 120 73 0 >># H/HA 18 >> 442 7.999 1.035 0 U 3.403e+01 0.00e+00 - 0 120 72 0 >># H/HB 18 >> 446 7.125 4.708 0 U 2.675e+02 0.00e+00 - 0 112 63 0 >># HD/HA F7 >> 447 7.125 2.989 0 U 9.160e+02 0.00e+00 - 0 112 62 0 >># HD/HB2 F7 >> 448 7.125 7.988 0 U 7.548e+02 0.00e+00 - 0 112 61 0 >># HD/H F7 >> 449 7.125 2.705 0 U 7.790e+02 0.00e+00 - 0 112 60 0 >># HD/HB3 F7 >> 453 3.641 4.290 0 U 5.801e+01 0.00e+00 - 0 79 75 0 >># HD2/HA P9 >> 454 3.641 1.861 0 U 1.814e+03 0.00e+00 - 0 79 76 0 >># HD2/HG P9 >> 455 3.641 1.742 0 U 4.578e+02 0.00e+00 - 0 79 77 0 >># HD2/HB3 P9 >> 456 3.641 2.135 0 U 3.814e+02 0.00e+00 - 0 79 74 0 >># HD2/HB2 P9 >> 458 3.641 3.467 0 U 5.780e+03 0.00e+00 - 0 79 78 0 >># HD2/HD3 P9 >> 460 1.566 3.901 0 U 2.849e+03 0.00e+00 - 0 71 70 0 >># HG/HA L1 >> 461 1.566 0.784 0 U 8.377e+03 0.00e+00 - 0 71 69 0 >># HG/HD L1 >> 462 4.708 3.455 0 U 5.136e+02 0.00e+00 - 0 63 92 0 >># HA F7/HD3 P8 >> 463 4.708 3.646 0 U 1.646e+03 0.00e+00 - 0 63 91 0 >># HA F7/HD2 P8 >> 464 4.708 7.175 0 U 1.054e+03 0.00e+00 - 0 63 113 0 >># HA/HE F7 >> 465 4.708 7.125 0 U 2.121e+03 0.00e+00 - 0 63 112 0 >># HA/HD F7 >> 466 4.708 4.708 0 U 2.928e+04 0.00e+00 - 0 63 63 0 >># HA/HA F7 >> 467 4.708 2.989 0 U 7.722e+02 0.00e+00 - 0 63 62 0 >># HA/HB2 F7 >> 468 4.708 7.988 0 U 1.304e+03 0.00e+00 - 0 63 61 0 >># HA/H F7 >> 470 1.171 8.144 0 U 2.796e+01 0.00e+00 - 0 55 56 0 >># HB/H 13 >> 472 1.171 4.116 0 U 9.650e+02 0.00e+00 - 0 55 68 0 >># HB/HA 13 >> 473 1.917 4.161 0 U 7.148e+02 0.00e+00 - 0 47 49 0 >># HB2/HA 10 >> 477 1.917 2.288 0 U 5.548e+02 0.00e+00 - 0 47 45 0 >># HB2/HB 10 >> 483 8.157 4.512 0 U 6.056e+01 0.00e+00 - 0 30 29 0 >># H/HA 7 >> 484 8.157 2.290 0 U 1.227e+02 0.00e+00 - 0 30 31 0 >># H/? 7 >> 485 8.157 1.669 0 U 1.126e+02 0.00e+00 - 0 30 33 0 >># H/? 7 >> 486 8.157 1.845 0 U 1.480e+02 0.00e+00 - 0 30 32 0 >># H/? 7 >> 494 1.552 3.227 0 U 3.134e+02 0.00e+00 - 0 101 102 0 >># ?/? 25 >> 496 1.736 2.090 0 U 1.931e+03 0.00e+00 - 0 161 158 0 >># HG3/HB 40 >> 499 1.736 4.098 0 U 1.040e+03 0.00e+00 - 0 161 159 0 >># HG3/HA 40 >> 501 2.137 1.860 0 U 2.074e+02 0.00e+00 - 0 153 155 0 >># HB/HG2 39 >> 502 2.137 4.289 0 U 1.856e+03 0.00e+00 - 0 153 154 0 >># HB/HA 39 >> 503 2.137 2.137 0 U 8.594e+04 0.00e+00 - 0 153 153 0 >># HB/HB 39 >> 504 2.293 2.293 0 U 7.941e+06 0.00e+00 - 0 138 138 0 >># ?/? 35 >> 506 1.921 4.166 0 U 1.240e+03 0.00e+00 - 0 11 8 0 >># HG2/HA Q3 >> 508 1.921 1.921 0 U 4.624e+04 0.00e+00 - 0 11 11 0 >># HG2/HG2 Q3 >> 510 1.921 8.295 0 U 1.263e+02 0.00e+00 - 0 11 9 0 >># HG2/H Q3 >> 511 4.134 1.810 0 U 1.828e+03 0.00e+00 - 0 3 7 0 >># HA/HB3 Q4 >> 512 4.134 8.248 0 U 2.181e+03 0.00e+00 - 0 3 14 0 >># HA Q4/H Q5 >> 513 4.134 1.900 0 U 2.596e+03 0.00e+00 - 0 3 6 0 >># HA/HB2 Q4 >> 514 4.134 2.182 0 U 2.237e+03 0.00e+00 - 0 3 5 0 >># HA/HG Q4 >> 515 4.134 8.373 0 U 1.500e+03 0.00e+00 - 0 3 4 0 >># HA/H Q4 >> 517 8.117 8.117 0 U 1.181e+04 0.00e+00 - 0 119 119 0 >># H/H 30 >> 518 8.117 4.239 0 U 3.852e+02 0.00e+00 - 0 119 118 0 >># H/HA 30 >> 519 3.000 3.000 0 U 1.180e+05 0.00e+00 - 0 111 111 0 >># HB2/HB2 27 >> 520 3.000 8.049 0 U 1.800e+01 0.00e+00 - 0 111 110 0 >># HB2/H 27 >> 522 4.197 3.293 0 U 5.134e+02 0.00e+00 - 0 87 88 0 >># HA/HD3 21 >> 524 4.197 3.382 0 U 5.828e+02 0.00e+00 - 0 87 86 0 >># HA/HD2 21 >> 526 3.467 1.861 0 U 3.336e+03 0.00e+00 - 0 78 76 0 >># HD3/HG P9 >> 527 3.467 1.742 0 U 1.238e+03 0.00e+00 - 0 78 77 0 >># HD3/HB3 P9 >> 528 3.467 2.135 0 U 1.305e+02 0.00e+00 - 0 78 74 0 >># HD3/HB2 P9 >> 530 3.467 3.467 0 U 2.136e+05 0.00e+00 - 0 78 78 0 >># HD3/HD3 P9 >> 531 3.901 8.589 0 U 2.104e+03 0.00e+00 - 0 70 2 0 >># HA L1/H G2 >> 532 3.901 1.566 0 U 2.720e+03 0.00e+00 - 0 70 71 0 >># HA/HG L1 >> 534 3.901 0.784 0 U 3.070e+03 0.00e+00 - 0 70 69 0 >># HA/HD L1 >> 535 2.989 3.455 0 U 4.765e+02 0.00e+00 - 0 62 92 0 >># HB2 F7/HD3 P8 >> 536 2.989 7.175 0 U 5.144e+02 0.00e+00 - 0 62 113 0 >># HB2/HE F7 >> 537 2.989 7.125 0 U 1.518e+03 0.00e+00 - 0 62 112 0 >># HB2/HD F7 >> 540 2.989 7.988 0 U 5.507e+01 0.00e+00 - 0 62 61 0 >># HB2/H F7 >> 541 2.989 2.705 0 U 4.323e+03 0.00e+00 - 0 62 60 0 >># HB2/HB3 F7 >> 544 1.097 4.078 0 U 3.221e+03 0.00e+00 - 0 54 52 0 >># HB/HA A6 >> 545 8.332 4.161 0 U 4.062e+02 0.00e+00 - 0 46 49 0 >># H/HA 10 >> 546 8.332 1.811 0 U 1.694e+01 0.00e+00 - 0 46 48 0 >># H/HB3 10 >> 547 8.332 1.917 0 U 5.998e+01 0.00e+00 - 0 46 47 0 >># H/HB2 10 >> 549 8.332 2.288 0 U 7.315e+01 0.00e+00 - 0 46 45 0 >># H/HB 10 >> 550 2.015 3.981 0 U 9.422e+01 0.00e+00 - 0 37 39 0 >># HB3/HA 8 >> 554 4.512 8.157 0 U 1.430e+02 0.00e+00 - 0 29 30 0 >># HA/H 7 >> 556 4.512 2.290 0 U 2.620e+02 0.00e+00 - 0 29 31 0 >># HA/? 7 >> 557 4.512 1.669 0 U 2.358e+02 0.00e+00 - 0 29 33 0 >># HA/? 7 >> 558 4.512 1.845 0 U 3.589e+02 0.00e+00 - 0 29 32 0 >># HA/? 7 >> 559 2.172 8.229 0 U 7.705e+01 0.00e+00 - 0 21 24 0 >># HG/H Q11 >> 560 2.172 1.730 0 U 2.656e+03 0.00e+00 - 0 21 23 0 >># HG/HB3 Q11 >> 561 2.172 1.880 0 U 4.312e+02 0.00e+00 - 0 21 22 0 >># HG/HB2 Q11 >> 562 2.172 2.172 0 U 3.026e+06 0.00e+00 - 0 21 21 0 >># HG/HG Q11 >> 564 1.554 1.771 0 U 9.597e+02 0.00e+00 - 0 100 98 0 >># ?/? 24 >> 565 1.554 3.679 0 U 3.863e+01 0.00e+00 - 0 100 97 0 >># ?/? 24 >> 567 1.554 1.554 0 U 6.827e+05 0.00e+00 - 0 100 100 0 >># ?/? 24 >> 568 1.554 1.676 0 U 2.963e+04 0.00e+00 - 0 100 99 0 >># ?/? 24 >> 572 1.814 4.098 0 U 7.955e+02 0.00e+00 - 0 160 159 0 >># HG2/HA 40 >> 573 1.555 1.780 0 U 5.351e+03 0.00e+00 - 0 152 150 0 >># HG3/HB 38 >> 574 1.555 3.229 0 U 3.134e+02 0.00e+00 - 0 152 149 0 >># HG3/HD3 38 >> 575 1.555 3.683 0 U 3.863e+01 0.00e+00 - 0 152 148 0 >># HG3/HA 38 >> 576 1.555 3.317 0 U 8.065e+02 0.00e+00 - 0 152 147 0 >># HG3/HD2 38 >> 584 2.290 1.669 0 U 1.143e+02 0.00e+00 - 0 31 33 0 >># ?/? 7 >> 585 2.290 1.845 0 U 1.013e+03 0.00e+00 - 0 31 32 0 >># ?/? 7 >> 586 2.196 4.166 0 U 1.910e+03 0.00e+00 - 0 10 8 0 >># HB/HA Q3 >> 589 2.196 1.921 0 U 4.118e+03 0.00e+00 - 0 10 11 0 >># HB/HG2 Q3 >> 590 2.196 2.196 0 U 9.021e+05 0.00e+00 - 0 10 10 0 >># HB/HB Q3 >> 592 8.083 2.028 0 U 4.385e+01 0.00e+00 - 0 126 127 0 >># H/? 32 >> 593 8.083 2.301 0 U 9.242e+01 0.00e+00 - 0 126 128 0 >># H/? 32 >> 594 8.083 1.653 0 U 8.348e+01 0.00e+00 - 0 126 125 0 >># H/? 32 >> 596 4.239 8.117 0 U 2.913e+02 0.00e+00 - 0 118 119 0 >># HA/H 30 >> 598 8.049 3.000 0 U 6.129e+01 0.00e+00 - 0 110 111 0 >># H/HB2 27 >> 600 8.049 2.885 0 U 3.649e+01 0.00e+00 - 0 110 109 0 >># H/HB3 27 >> 601 3.382 3.293 0 U 2.018e+03 0.00e+00 - 0 86 88 0 >># HD2/HD3 21 >> 602 3.382 4.197 0 U 3.596e+01 0.00e+00 - 0 86 87 0 >># HD2/HA 21 >> 604 0.784 1.566 0 U 1.468e+03 0.00e+00 - 0 69 71 0 >># HD/HG L1 >> 605 0.784 3.901 0 U 3.141e+03 0.00e+00 - 0 69 70 0 >># HD/HA L1 >> 607 7.988 7.175 0 U 5.245e+02 0.00e+00 - 0 61 113 0 >># H/HE F7 >> 608 7.988 7.125 0 U 1.197e+03 0.00e+00 - 0 61 112 0 >># H/HD F7 >> 609 7.988 4.708 0 U 1.329e+02 0.00e+00 - 0 61 63 0 >># H/HA F7 >> 610 7.988 2.989 0 U 7.797e+01 0.00e+00 - 0 61 62 0 >># H/HB2 F7 >> 612 7.988 2.705 0 U 3.755e+02 0.00e+00 - 0 61 60 0 >># H/HB3 F7 >> 613 7.988 4.078 0 U 2.890e+03 0.00e+00 - 0 61 52 0 >># H F7/HA A6 >> 614 8.096 1.097 0 U 6.774e+02 0.00e+00 - 0 53 54 0 >># H/HB A6 >> 616 8.096 4.078 0 U 1.840e+03 0.00e+00 - 0 53 52 0 >># H/HA A6 >> 617 2.288 4.161 0 U 1.641e+02 0.00e+00 - 0 45 49 0 >># HB/HA 10 >> 619 2.288 1.917 0 U 6.525e+02 0.00e+00 - 0 45 47 0 >># HB/HB2 10 >> 621 2.288 2.288 0 U 8.918e+06 0.00e+00 - 0 45 45 0 >># HB/HB 10 >> 629 4.437 8.229 0 U 7.487e+02 0.00e+00 - 0 18 24 0 >># HA/H Q11 >> 630 4.437 1.730 0 U 7.104e+02 0.00e+00 - 0 18 23 0 >># HA/HB3 Q11 >> 631 4.437 1.880 0 U 9.083e+02 0.00e+00 - 0 18 22 0 >># HA/HB2 Q11 >> 632 4.437 2.172 0 U 8.135e+02 0.00e+00 - 0 18 21 0 >># HA/HG Q11 >> 635 2.836 7.818 0 U 5.786e+02 0.00e+00 - 0 172 170 0 >># HB3/H Y13 >> 639 1.676 3.679 0 U 1.424e+02 0.00e+00 - 0 99 97 0 >># ?/? 24 >> 640 1.676 1.862 0 U 8.652e+02 0.00e+00 - 0 99 96 0 >># ?/? 24 >> 641 1.676 1.554 0 U 1.605e+04 0.00e+00 - 0 99 100 0 >># ?/? 24 >> 642 1.676 1.676 0 U 1.255e+06 0.00e+00 - 0 99 99 0 >># ?/? 24 >> 645 1.669 2.290 0 U 2.242e+02 0.00e+00 - 0 33 31 0 >># ?/? 7 >> 648 4.098 2.090 0 U 1.075e+03 0.00e+00 - 0 159 158 0 >># HA/HB 40 >> 649 4.098 1.736 0 U 9.920e+02 0.00e+00 - 0 159 161 0 >># HA/HG3 40 >> 650 4.098 1.814 0 U 2.320e+02 0.00e+00 - 0 159 160 0 >># HA/HG2 40 >> 653 1.677 3.229 0 U 9.398e+01 0.00e+00 - 0 151 149 0 >># HG2/HD3 38 >> 654 1.677 3.683 0 U 1.424e+02 0.00e+00 - 0 151 148 0 >># HG2/HA 38 >> 655 1.677 3.317 0 U 1.757e+02 0.00e+00 - 0 151 147 0 >># HG2/HD2 38 >> 661 1.845 1.669 0 U 1.346e+02 0.00e+00 - 0 32 33 0 >># ?/? 7 >> 662 1.845 1.845 0 U 3.653e+06 0.00e+00 - 0 32 32 0 >># ?/? 7 >> 664 4.384 7.818 0 U 3.080e+02 0.00e+00 - 0 169 170 0 >># HA/H Y13 >> 668 1.738 2.089 0 U 1.960e+03 0.00e+00 - 0 17 15 0 >># HB3/HG Q5 >> 669 1.738 8.248 0 U 5.535e+01 0.00e+00 - 0 17 14 0 >># HB3/H Q5 >> 670 1.738 4.085 0 U 5.563e+02 0.00e+00 - 0 17 13 0 >># HB3/HA Q5 >> 671 1.738 1.738 0 U 5.679e+06 0.00e+00 - 0 17 17 0 >># HB3/HB3 Q5 >> 672 8.295 4.166 0 U 1.111e+03 0.00e+00 - 0 9 8 0 >># H/HA Q3 >> 673 8.295 8.589 0 U 1.202e+02 0.00e+00 - 0 9 2 0 >># H Q3/H G2 >> 674 8.295 3.847 0 U 4.777e+03 0.00e+00 - 0 9 1 0 >># H Q3/HA G2 >> 675 8.295 1.814 0 U 2.796e+02 0.00e+00 - 0 9 12 0 >># H/HG3 Q3 >> 676 8.295 1.921 0 U 2.933e+02 0.00e+00 - 0 9 11 0 >># H/HG2 Q3 >> 677 8.295 2.196 0 U 4.135e+02 0.00e+00 - 0 9 10 0 >># H/HB Q3 >> 678 8.295 8.295 0 U 2.103e+04 0.00e+00 - 0 9 9 0 >># H/H Q3 >> 679 8.304 2.203 0 U 4.135e+02 0.00e+00 - 0 141 140 0 >># H/HG Q10 >> 680 8.304 4.290 0 U 1.154e+03 0.00e+00 - 0 141 75 0 >># H Q10/HA P9 >> 681 8.304 1.814 0 U 3.296e+02 0.00e+00 - 0 141 167 0 >># H/HB3 Q10 >> 682 8.304 1.921 0 U 2.016e+02 0.00e+00 - 0 141 166 0 >># H/HB2 Q10 >> 683 8.304 4.135 0 U 6.915e+02 0.00e+00 - 0 141 144 0 >># H/HA Q10 >> 685 6.990 2.837 0 U 1.566e+03 0.00e+00 - 0 133 67 0 >># HD/HB3 16 >> 686 6.990 2.923 0 U 1.837e+03 0.00e+00 - 0 133 66 0 >># HD/HB2 16 >> 688 8.048 8.048 0 U 1.778e+05 0.00e+00 - 0 117 117 0 >># H/H 29 >> 691 2.885 2.885 0 U 1.874e+03 0.00e+00 - 0 109 109 0 >># HB3/HB3 27 >> 692 4.408 3.325 0 U 1.728e+02 0.00e+00 - 0 93 94 0 >># HA/? 23 >> 693 4.408 3.260 0 U 1.709e+02 0.00e+00 - 0 93 95 0 >># HA/? 23 >> 694 4.408 3.981 0 U 1.283e+03 0.00e+00 - 0 93 39 0 >># HA 23/HA 8 >> 698 1.795 3.468 0 U 1.831e+03 0.00e+00 - 0 84 82 0 >># HG2/HD3 P12 >> 699 1.795 4.218 0 U 8.329e+02 0.00e+00 - 0 84 81 0 >># HG2/HA P12 >> 700 1.795 3.561 0 U 1.310e+03 0.00e+00 - 0 84 80 0 >># HG2/HD2 P12 >> 701 1.795 1.795 0 U 2.333e+04 0.00e+00 - 0 84 84 0 >># HG2/HG2 P12 >> 702 4.116 7.954 0 U 1.057e+03 0.00e+00 - 0 68 58 0 >># HA 13/H 14 >> 703 4.116 8.144 0 U 4.430e+02 0.00e+00 - 0 68 56 0 >># HA/H 13 >> 704 4.116 1.171 0 U 2.881e+03 0.00e+00 - 0 68 55 0 >># HA/HB 13 >> 706 2.705 7.175 0 U 7.342e+02 0.00e+00 - 0 60 113 0 >># HB3/HE F7 >> 707 2.705 7.125 0 U 1.987e+03 0.00e+00 - 0 60 112 0 >># HB3/HD F7 >> 709 2.705 2.989 0 U 8.473e+03 0.00e+00 - 0 60 62 0 >># HB3/HB2 F7 >> 710 2.705 7.988 0 U 7.017e+02 0.00e+00 - 0 60 61 0 >># HB3/H F7 >> 712 4.078 1.097 0 U 7.541e+03 0.00e+00 - 0 52 54 0 >># HA/HB A6 >> 713 4.078 7.988 0 U 2.700e+03 0.00e+00 - 0 52 61 0 >># HA A6/H F7 >> 714 4.078 8.096 0 U 2.489e+03 0.00e+00 - 0 52 53 0 >># HA/H A6 >> 720 8.110 4.290 0 U 2.135e+02 0.00e+00 - 0 35 75 0 >># H 8/HA P9 >> 721 8.110 3.981 0 U 2.942e+02 0.00e+00 - 0 35 39 0 >># H/HA 8 >> 722 8.110 2.166 0 U 2.238e+02 0.00e+00 - 0 35 38 0 >># H/HB2 8 >> 723 8.110 2.015 0 U 1.733e+02 0.00e+00 - 0 35 37 0 >># H/HB3 8 >>; >> >> 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 H . folded 6000 Hz . . . 4.76 . . 34342 1 >> >> stop_ >> >>save_ >> ; save_