data_30667 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of SFTI1 based KLK7 protease inhibitor ; _BMRB_accession_number 30667 _BMRB_flat_file_name bmr30667.str _Entry_type original _Submission_date 2019-09-03 _Accession_date 2019-09-03 _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 White A. M. . 2 Harvey P. J. . 3 Durek T. . . 4 Craik D. J. . 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" 83 "13C chemical shifts" 42 "15N chemical shifts" 14 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-16 original BMRB . stop_ _Original_release_date 2019-09-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32270580 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 White Andrew . . 2 'de Veer' Simon . . 3 Wu Guojie . . 4 Harvey Peta . . 5 Yap Kuok . . 6 King Gordon J. . 7 Swedberg Joakim E. . 8 Wang Conan K. . 9 Law Ruby . . 10 Durek Thomas . . 11 Craik David . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Trypsin inhibitor 1' _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 1537.823 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; GKCLFSNPPICFPN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LYS 3 CYS 4 LEU 5 PHE 6 SER 7 ASN 8 PRO 9 PRO 10 ILE 11 CYS 12 PHE 13 PRO 14 ASN 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 'Common sunflower' 4232 Eukaryota Viridiplantae Helianthus annuus 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 mM SFTI-KLK7, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 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 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _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-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_E.COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H E.COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details TFA loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details TFA loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . 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 water H 1 protons ppm 4.76 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-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H E.COSY' 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 GLY H H 8.423 0.003 . 2 1 1 GLY HA2 H 3.824 0.013 . 3 1 1 GLY HA3 H 4.287 0.012 . 4 1 1 GLY CA C 42.471 0.003 . 5 1 1 GLY N N 108.204 0.000 . 6 2 2 LYS H H 7.833 0.010 . 7 2 2 LYS HA H 4.475 0.008 . 8 2 2 LYS HB2 H 1.934 0.007 . 9 2 2 LYS HB3 H 1.935 0.007 . 10 2 2 LYS HG2 H 1.410 0.010 . 11 2 2 LYS HG3 H 1.353 0.008 . 12 2 2 LYS HD2 H 1.674 0.009 . 13 2 2 LYS HD3 H 1.681 0.009 . 14 2 2 LYS HE2 H 2.959 0.007 . 15 2 2 LYS HE3 H 2.959 0.007 . 16 2 2 LYS HZ H 7.533 0.003 . 17 2 2 LYS CA C 53.091 0.000 . 18 2 2 LYS CB C 30.345 0.000 . 19 2 2 LYS CG C 22.416 0.001 . 20 2 2 LYS CD C 26.057 0.000 . 21 2 2 LYS CE C 39.345 0.000 . 22 2 2 LYS N N 121.155 0.000 . 23 2 2 LYS NZ N 112.657 0.000 . 24 3 3 CYS H H 8.451 0.002 . 25 3 3 CYS HA H 5.507 0.012 . 26 3 3 CYS HB2 H 2.912 0.016 . 27 3 3 CYS HB3 H 2.599 0.005 . 28 3 3 CYS CA C 53.252 0.000 . 29 3 3 CYS CB C 45.846 0.011 . 30 3 3 CYS N N 119.064 0.000 . 31 4 4 LEU H H 9.103 0.003 . 32 4 4 LEU HA H 4.464 0.003 . 33 4 4 LEU HB2 H 1.705 0.015 . 34 4 4 LEU HB3 H 1.508 0.005 . 35 4 4 LEU HG H 1.688 0.008 . 36 4 4 LEU HD1 H 0.994 0.009 . 37 4 4 LEU HD2 H 0.951 0.007 . 38 4 4 LEU CA C 51.128 0.000 . 39 4 4 LEU CB C 40.791 0.007 . 40 4 4 LEU CG C 24.412 0.000 . 41 4 4 LEU CD1 C 22.358 0.000 . 42 4 4 LEU CD2 C 20.370 0.000 . 43 4 4 LEU N N 123.075 0.000 . 44 5 5 PHE H H 8.613 0.001 . 45 5 5 PHE HA H 4.650 0.015 . 46 5 5 PHE HB2 H 3.327 0.009 . 47 5 5 PHE HB3 H 3.063 0.005 . 48 5 5 PHE CA C 55.343 0.000 . 49 5 5 PHE CB C 34.573 0.000 . 50 5 5 PHE N N 121.978 0.000 . 51 6 6 SER H H 7.464 0.002 . 52 6 6 SER HA H 4.359 0.006 . 53 6 6 SER HB2 H 3.937 0.016 . 54 6 6 SER HB3 H 3.735 0.004 . 55 6 6 SER CA C 54.714 0.000 . 56 6 6 SER CB C 61.869 0.001 . 57 6 6 SER N N 114.975 0.000 . 58 7 7 ASN H H 8.342 0.002 . 59 7 7 ASN HA H 5.031 0.006 . 60 7 7 ASN HB2 H 2.877 0.007 . 61 7 7 ASN HB3 H 2.632 0.007 . 62 7 7 ASN HD21 H 6.877 0.001 . 63 7 7 ASN HD22 H 7.582 0.001 . 64 7 7 ASN CA C 47.515 0.000 . 65 7 7 ASN CB C 37.243 0.011 . 66 7 7 ASN N N 117.304 0.000 . 67 7 7 ASN ND2 N 112.209 0.006 . 68 8 8 PRO HA H 5.102 0.006 . 69 8 8 PRO HB2 H 2.413 0.007 . 70 8 8 PRO HB3 H 2.109 0.007 . 71 8 8 PRO HG2 H 1.961 0.007 . 72 8 8 PRO HG3 H 1.837 0.010 . 73 8 8 PRO HD2 H 3.600 0.005 . 74 8 8 PRO HD3 H 3.505 0.009 . 75 8 8 PRO CA C 59.797 0.000 . 76 8 8 PRO CB C 30.301 0.011 . 77 8 8 PRO CG C 21.862 0.004 . 78 8 8 PRO CD C 47.613 0.001 . 79 9 9 PRO HA H 4.430 0.015 . 80 9 9 PRO HB2 H 2.264 0.009 . 81 9 9 PRO HB3 H 1.856 0.005 . 82 9 9 PRO HG2 H 2.128 0.000 . 83 9 9 PRO HG3 H 2.111 0.007 . 84 9 9 PRO HD2 H 3.874 0.005 . 85 9 9 PRO HD3 H 3.658 0.004 . 86 9 9 PRO CA C 60.833 0.000 . 87 9 9 PRO CB C 29.650 0.007 . 88 9 9 PRO CG C 24.974 0.000 . 89 9 9 PRO CD C 47.906 0.002 . 90 10 10 ILE H H 7.719 0.005 . 91 10 10 ILE HA H 4.206 0.004 . 92 10 10 ILE HB H 1.670 0.010 . 93 10 10 ILE HG12 H 1.468 0.007 . 94 10 10 ILE HG13 H 0.997 0.007 . 95 10 10 ILE HG2 H 0.640 0.009 . 96 10 10 ILE HD1 H 0.827 0.005 . 97 10 10 ILE CA C 57.451 0.000 . 98 10 10 ILE CB C 37.482 0.000 . 99 10 10 ILE CG1 C 24.350 0.012 . 100 10 10 ILE CG2 C 14.362 0.000 . 101 10 10 ILE CD1 C 10.198 0.000 . 102 10 10 ILE N N 122.897 0.000 . 103 11 11 CYS H H 8.447 0.003 . 104 11 11 CYS HA H 5.249 0.010 . 105 11 11 CYS HB2 H 2.886 0.013 . 106 11 11 CYS HB3 H 2.598 0.002 . 107 11 11 CYS CA C 52.633 0.000 . 108 11 11 CYS CB C 44.572 0.000 . 109 11 11 CYS N N 123.363 0.000 . 110 12 12 PHE H H 8.764 0.004 . 111 12 12 PHE HA H 4.929 0.006 . 112 12 12 PHE HB2 H 3.379 0.010 . 113 12 12 PHE HB3 H 3.112 0.010 . 114 12 12 PHE HD1 H 7.315 0.003 . 115 12 12 PHE HD2 H 7.315 0.003 . 116 12 12 PHE CA C 53.829 0.000 . 117 12 12 PHE CB C 36.336 0.003 . 118 12 12 PHE N N 122.068 0.000 . 119 13 13 PRO HA H 4.438 0.008 . 120 13 13 PRO HB2 H 2.468 0.012 . 121 13 13 PRO HB3 H 2.018 0.008 . 122 13 13 PRO HG2 H 2.209 0.006 . 123 13 13 PRO HG3 H 2.112 0.004 . 124 13 13 PRO HD2 H 4.075 0.007 . 125 13 13 PRO HD3 H 4.036 0.004 . 126 13 13 PRO CA C 62.419 0.000 . 127 13 13 PRO CB C 29.054 0.003 . 128 13 13 PRO CG C 25.065 0.026 . 129 13 13 PRO CD C 48.522 0.003 . 130 14 14 ASN H H 7.799 0.001 . 131 14 14 ASN HA H 4.586 0.006 . 132 14 14 ASN HB2 H 3.228 0.014 . 133 14 14 ASN HB3 H 2.903 0.014 . 134 14 14 ASN HD21 H 7.425 0.001 . 135 14 14 ASN HD22 H 6.614 0.001 . 136 14 14 ASN CA C 50.270 0.000 . 137 14 14 ASN CB C 34.366 0.007 . 138 14 14 ASN N N 113.611 0.000 . 139 14 14 ASN ND2 N 108.777 0.000 . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 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 30667 >> _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.Chem_shift_reference_ID . >> _Spectral_peak_list.Chem_shift_reference_label . >> _Spectral_peak_list.Experiment_ID 2 >> _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' >> _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 H >>#INAME 2 H >>#CYANAFORMAT HH >> 1 8.420 4.287 1 T 6.449e+05 0.00e+00 a 0 H.1 HA2.1 >> 2 8.426 3.827 1 T 1.511e+06 0.00e+00 a 0 H.1 HA3.1 >> 3 7.837 4.284 1 T 3.027e+05 0.00e+00 a 0 H.2 HA2.1 >> 4 7.837 4.478 1 T 4.999e+05 0.00e+00 a 0 H.2 HA.2 >> 5 7.798 2.014 1 T 2.741e+05 0.00e+00 a 0 H.14 HB3.13 >> 6 7.838 1.942 1 T 1.055e+06 0.00e+00 a 0 H.2 HB3.2 >> 7 8.614 4.468 1 T 2.513e+06 0.00e+00 a 0 H.5 HA.4 >> 8 8.612 4.662 1 T 7.123e+05 0.00e+00 a 0 H.5 HA.5 >> 9 8.614 3.329 1 T 4.121e+05 0.00e+00 a 0 H.5 HB2.5 >> 10 8.614 3.059 1 T 8.329e+05 0.00e+00 a 0 H.5 HB3.5 >> 11 8.448 5.509 1 T 7.638e+05 0.00e+00 a 0 H.3 HA.3 >> 12 8.449 2.893 1 T 1.655e+06 0.00e+00 a 0 H.3 HB2.3 >> 12 8.449 2.893 1 T 1.655e+06 0.00e+00 a 0 H.3 HB2.11 >> 12 8.449 2.893 1 T 1.655e+06 0.00e+00 a 0 H.11 HB2.3 >> 12 8.449 2.893 1 T 1.655e+06 0.00e+00 a 0 H.11 HB2.11 >> 13 8.453 4.477 1 T 2.903e+06 0.00e+00 a 0 H.3 HA.2 >> 14 9.102 5.509 1 T 2.733e+06 0.00e+00 a 0 H.4 HA.3 >> 15 9.110 4.469 1 T 4.720e+05 0.00e+00 a 0 H.4 HA.4 >> 16 9.102 1.690 1 T 1.103e+06 0.00e+00 a 0 H.4 HG.4 >> 16 9.102 1.690 1 T 1.103e+06 0.00e+00 a 0 H.4 HB2.4 >> 17 7.465 4.656 1 T 8.459e+05 0.00e+00 a 0 H.6 HA.5 >> 18 7.468 4.357 1 T 6.551e+05 0.00e+00 a 0 H.6 HA.6 >> 19 8.336 5.026 1 T 4.617e+05 0.00e+00 a 0 H.7 HA.7 >> 20 8.344 4.357 1 T 1.169e+06 0.00e+00 a 0 H.7 HA.6 >> 21 8.344 3.934 1 T 1.044e+06 0.00e+00 a 0 H.7 HB2.6 >> 22 8.343 2.878 1 T 5.784e+05 0.00e+00 a 0 H.7 HB2.7 >> 23 8.345 2.629 1 T 3.083e+05 0.00e+00 a 0 H.7 HB3.7 >> 24 3.596 1.961 1 T 1.172e+06 0.00e+00 a 0 HD2.8 HG2.8 >> 25 3.603 1.849 1 T 5.839e+05 0.00e+00 a 0 HD2.8 HG3.8 >> 26 3.512 1.969 1 T 1.043e+06 0.00e+00 a 0 HD3.8 HG2.8 >> 27 3.503 1.832 1 T 7.632e+05 0.00e+00 a 0 HD3.8 HG3.8 >> 28 2.415 5.097 1 T 6.504e+05 0.00e+00 a 0 HB2.8 HA.8 >> 29 2.111 5.100 1 T 8.203e+05 0.00e+00 a 0 HB3.8 HA.8 >> 30 1.963 3.506 1 T 9.864e+05 0.00e+00 a 0 HG2.8 HD3.8 >> 31 1.821 3.502 1 T 6.054e+05 0.00e+00 a 0 HG3.8 HD3.8 >> 32 1.951 3.597 1 T 8.255e+05 0.00e+00 a 0 HG2.8 HD2.8 >> 33 1.838 3.600 1 T 7.733e+05 0.00e+00 a 0 HG3.8 HD2.8 >> 34 2.107 3.597 1 T 3.700e+05 0.00e+00 a 0 HB3.8 HD2.8 >> 35 2.875 5.027 1 T 7.410e+05 0.00e+00 a 0 HB2.7 HA.7 >> 36 2.629 5.031 1 T 5.264e+05 0.00e+00 a 0 HB3.7 HA.7 >> 37 3.872 5.099 1 T 1.922e+06 0.00e+00 a 0 HD2.9 HA.8 >> 38 3.660 5.099 1 T 1.037e+06 0.00e+00 a 0 HD3.9 HA.8 >> 39 3.866 3.657 1 T 8.771e+06 0.00e+00 a 0 - - >> 40 3.663 3.874 1 T 8.457e+06 0.00e+00 a 0 - - >> 41 3.872 2.101 1 T 1.927e+06 0.00e+00 a 0 HD2.9 HG3.9 >> 42 3.657 2.098 1 T 1.693e+06 0.00e+00 a 0 HD3.9 HG3.9 >> 43 2.118 4.430 1 T 5.476e+05 0.00e+00 a 0 HG3.13 HA.9 >> 43 2.118 4.430 1 T 5.476e+05 0.00e+00 a 0 HG3.13 HA.13 >> 43 2.118 4.430 1 T 5.476e+05 0.00e+00 a 0 HG3.9 HA.9 >> 43 2.118 4.430 1 T 5.476e+05 0.00e+00 a 0 HG3.9 HA.13 >> 44 1.851 4.429 1 T 9.368e+05 0.00e+00 a 0 HB3.9 HA.9 >> 45 2.105 3.874 1 T 1.714e+06 0.00e+00 a 0 HG3.9 HD2.9 >> 46 2.110 3.660 1 T 1.380e+06 0.00e+00 a 0 HG3.9 HD3.9 >> 47 1.855 3.654 1 T 3.858e+05 0.00e+00 a 0 HB3.9 HD3.9 >> 48 1.856 3.654 1 T 3.858e+05 0.00e+00 a 0 HB3.9 HD3.9 >> 49 7.718 4.430 1 T 2.049e+06 0.00e+00 a 0 H.10 HA.9 >> 50 7.736 4.209 1 T 3.601e+05 0.00e+00 a 0 H.10 HA.10 >> 51 7.720 1.670 1 T 6.421e+05 0.00e+00 a 0 H.10 HB.10 >> 52 8.447 4.206 1 T 3.139e+06 0.00e+00 a 0 H.11 HA.10 >> 53 8.448 5.247 1 T 6.732e+05 0.00e+00 a 0 H.11 HA.11 >> 54 8.767 5.246 1 T 3.205e+06 0.00e+00 a 0 H.12 HA.11 >> 55 8.759 4.924 1 T 3.728e+05 0.00e+00 a 0 H.12 HA.12 >> 56 8.766 3.107 1 T 1.410e+06 0.00e+00 a 0 H.12 HB3.12 >> 57 8.767 5.510 1 T 3.596e+05 0.00e+00 a 0 H.12 HA.3 >> 58 9.103 5.247 1 T 2.816e+05 0.00e+00 a 0 H.4 HA.11 >> 59 4.074 4.924 1 T 1.751e+06 0.00e+00 a 0 HD2.13 HA.12 >> 60 4.035 4.926 1 T 1.108e+06 0.00e+00 a 0 - - >> 61 4.072 2.467 1 T 1.037e+05 0.00e+00 a 0 HD2.13 HB2.13 >> 62 2.471 4.444 1 T 8.744e+05 0.00e+00 a 0 HB2.13 HA.13 >> 63 2.226 4.429 1 T 3.178e+05 0.00e+00 a 0 - - >> 64 2.469 4.075 1 T 1.354e+05 0.00e+00 a 0 HB2.13 HD2.13 >> 65 2.469 4.032 1 T 1.374e+05 0.00e+00 a 0 HB2.13 HD3.13 >> 66 2.203 4.036 1 T 8.538e+05 0.00e+00 a 0 HG2.13 HD3.13 >> 67 2.203 4.074 1 T 7.543e+05 0.00e+00 a 0 HG2.13 HD2.13 >> 68 2.113 4.034 1 T 5.256e+05 0.00e+00 a 0 HG3.13 HD3.13 >> 69 2.112 4.068 1 T 5.875e+05 0.00e+00 a 0 HG3.13 HD2.13 >> 70 2.018 4.036 1 T 4.067e+05 0.00e+00 a 0 HB3.13 HD3.13 >> 71 2.018 4.074 1 T 3.567e+05 0.00e+00 a 0 HB3.13 HD2.13 >> 72 2.112 4.432 1 T 5.476e+05 0.00e+00 a 0 HG3.13 HA.9 >> 72 2.112 4.432 1 T 5.476e+05 0.00e+00 a 0 HG3.13 HA.13 >> 72 2.112 4.432 1 T 5.476e+05 0.00e+00 a 0 HG3.9 HA.9 >> 72 2.112 4.432 1 T 5.476e+05 0.00e+00 a 0 HG3.9 HA.13 >> 73 7.800 4.442 1 T 3.799e+05 0.00e+00 a 0 H.14 HA.13 >> 74 7.799 4.589 1 T 7.776e+05 0.00e+00 a 0 H.14 HA.14 >> 75 7.799 2.900 1 T 8.163e+05 0.00e+00 a 0 H.14 HB3.14 >> 76 4.032 3.380 1 T 9.379e+05 0.00e+00 a 0 HD3.13 HB2.12 >> 77 4.069 3.376 1 T 7.024e+05 0.00e+00 a 0 - - >> 78 7.426 6.615 1 T 3.208e+07 0.00e+00 a 0 HD21.14 HD22.14 >> 79 7.583 6.878 1 T 2.824e+07 0.00e+00 a 0 HD22.7 HD21.7 >> 80 9.102 2.597 1 T 5.944e+05 0.00e+00 a 0 H.4 HB3.11 >> 81 9.102 7.719 1 T 3.514e+05 0.00e+00 a 0 H.4 H.10 >> 82 8.422 7.823 1 T 1.089e+06 0.00e+00 a 0 H.1 H.2 >> 83 8.767 2.887 1 T 8.787e+05 0.00e+00 a 0 H.12 HB2.11 >> 84 8.452 1.928 1 T 4.798e+05 0.00e+00 a 0 H.3 HB3.2 >> 85 8.614 1.503 1 T 3.738e+05 0.00e+00 a 0 H.5 HB3.4 >> 86 8.449 0.636 1 T 2.988e+05 0.00e+00 a 0 H.11 QG2.10 >> 87 8.426 4.591 1 T 2.658e+05 0.00e+00 a 0 H.1 HA.14 >> 88 8.766 3.377 1 T 2.497e+05 0.00e+00 a 0 H.12 HB2.12 >> 89 9.099 2.901 1 T 2.721e+05 0.00e+00 a 0 H.4 HB2.3 >> 90 7.839 3.828 1 T 2.856e+05 0.00e+00 a 0 H.2 HA3.1 >> 91 7.800 4.038 1 T 2.265e+05 0.00e+00 a 0 H.14 HD3.13 >> 92 7.799 3.381 1 T 4.980e+05 0.00e+00 a 0 H.14 HB2.12 >> 93 7.837 3.108 1 T 2.564e+05 0.00e+00 a 0 H.2 HB3.12 >> 94 7.798 3.105 1 T 3.763e+05 0.00e+00 a 0 H.14 HB3.12 >> 95 8.454 2.601 1 T 2.320e+05 0.00e+00 a 0 H.3 HB3.11 >> 95 8.454 2.601 1 T 2.320e+05 0.00e+00 a 0 H.3 HB3.3 >> 95 8.454 2.601 1 T 2.320e+05 0.00e+00 a 0 H.11 HB3.11 >> 95 8.454 2.601 1 T 2.320e+05 0.00e+00 a 0 H.11 HB3.3 >> 96 9.105 1.502 1 T 1.743e+05 0.00e+00 a 0 H.4 HB3.4 >> 97 9.103 0.636 1 T 1.403e+05 0.00e+00 a 0 H.4 QG2.10 >> 98 9.109 0.997 1 T 1.511e+05 0.00e+00 a 0 H.4 QD1.4 >> 99 8.613 1.686 1 T 2.417e+05 0.00e+00 a 0 H.5 HD2.2 >> 99 8.613 1.686 1 T 2.417e+05 0.00e+00 a 0 H.5 HD3.2 >> 100 8.613 0.952 1 T 2.500e+05 0.00e+00 a 0 H.5 QD2.4 >> 101 8.613 0.993 1 T 2.129e+05 0.00e+00 a 0 H.5 QD1.4 >> 102 8.759 0.820 1 T 1.613e+05 0.00e+00 a 0 H.12 QD1.10 >> 103 8.755 1.669 1 T 1.515e+05 0.00e+00 a 0 H.12 HB.10 >> 104 8.433 1.137 1 T 1.623e+05 0.00e+00 a 0 - - >> 105 8.441 1.675 1 T 2.065e+05 0.00e+00 a 0 H.11 HB.10 >> 106 8.343 3.733 1 T 2.654e+05 0.00e+00 a 0 H.7 HB3.6 >> 107 7.717 0.639 1 T 1.705e+05 0.00e+00 a 0 H.10 QG2.10 >> 108 7.722 0.997 1 T 2.276e+05 0.00e+00 a 0 H.10 HG13.10 >> 109 7.839 1.402 1 T 1.510e+05 0.00e+00 a 0 H.2 HG2.2 >> 110 7.425 3.225 1 T 3.602e+05 0.00e+00 a 0 HD21.14 HB2.14 >> 111 7.426 2.902 1 T 4.412e+05 0.00e+00 a 0 HD21.14 HB3.14 >> 112 7.312 3.374 1 T 1.903e+05 0.00e+00 a 0 QD.12 HB2.12 >> 113 7.318 3.102 1 T 5.036e+05 0.00e+00 a 0 QD.12 HB3.12 >> 114 7.284 3.103 1 T 1.144e+05 0.00e+00 a 0 - - >> 115 7.466 3.329 1 T 4.070e+05 0.00e+00 a 0 H.6 HB2.5 >> 116 7.464 3.063 1 T 1.670e+05 0.00e+00 a 0 H.6 HB3.5 >> 117 7.463 2.108 1 T 2.109e+05 0.00e+00 a 0 H.6 HB3.8 >> 118 7.460 1.689 1 T 1.893e+05 0.00e+00 a 0 H.6 HD3.2 >> 119 6.615 3.224 1 T 2.241e+05 0.00e+00 a 0 HD22.14 HB2.14 >> 120 6.614 2.901 1 T 3.282e+05 0.00e+00 a 0 HD22.14 HB3.14 >> 121 6.615 1.938 1 T 1.859e+05 0.00e+00 a 0 HD22.14 HB3.2 >> 122 7.423 1.944 1 T 1.395e+05 0.00e+00 a 0 HD21.14 HB3.2 >> 123 7.581 2.879 1 T 2.143e+05 0.00e+00 a 0 HD22.7 HB2.7 >> 124 7.464 4.432 1 T 3.713e+05 0.00e+00 a 0 H.6 HA.9 >> 125 7.719 1.853 1 T 2.073e+05 0.00e+00 a 0 H.10 HB3.9 >> 126 7.464 3.930 1 T 1.333e+05 0.00e+00 a 0 H.6 HB2.6 >> 127 7.464 3.734 1 T 2.256e+05 0.00e+00 a 0 H.6 HB3.6 >> 128 7.720 1.468 1 T 1.736e+05 0.00e+00 a 0 H.10 HG12.10 >> 129 7.321 0.641 1 T 2.578e+05 0.00e+00 a 0 - QG2.10 >> 130 7.284 0.638 1 T 4.432e+05 0.00e+00 a 0 - QG2.10 >> 131 7.285 0.996 1 T 3.890e+05 0.00e+00 a 0 - HG13.10 >> 132 7.320 0.989 1 T 2.026e+05 0.00e+00 a 0 - HG13.10 >> 133 7.315 0.825 1 T 2.141e+05 0.00e+00 a 0 - QD1.10 >> 134 7.284 0.828 1 T 1.380e+05 0.00e+00 a 0 - QD1.10 >> 135 7.317 1.674 1 T 3.561e+05 0.00e+00 a 0 - HB.10 >> 136 7.282 1.680 1 T 4.258e+05 0.00e+00 a 0 - HB.10 >> 137 7.278 2.286 1 T 2.488e+05 0.00e+00 a 0 - HB2.9 >> 138 7.317 2.258 1 T 2.904e+05 0.00e+00 a 0 - - >> 139 7.719 2.257 1 T 1.487e+05 0.00e+00 a 0 H.10 HB2.9 >> 140 7.275 2.891 1 T 2.146e+05 0.00e+00 a 0 - - >> 141 7.324 4.034 1 T 1.749e+05 0.00e+00 a 0 - HD3.13 >> 142 7.655 6.998 1 T 1.061e+06 0.00e+00 a 0 - - >> 143 7.837 8.420 1 T 7.283e+05 0.00e+00 a 0 H.2 H.1 >> 144 7.800 8.418 1 T 4.827e+05 0.00e+00 a 0 H.2 H.1 >> 145 5.511 5.246 1 T 1.514e+06 0.00e+00 a 0 HA.3 HA.11 >> 146 5.245 5.509 1 T 5.534e+05 0.00e+00 a 0 HA.11 HA.3 >> 147 5.509 2.596 1 T 1.212e+06 0.00e+00 a 0 HA.3 HB3.3 >> 148 5.485 2.911 1 T 9.312e+05 0.00e+00 a 0 HA.3 HB2.3 >> 149 5.238 2.910 1 T 4.724e+05 0.00e+00 a 0 HA.11 HB2.11 >> 150 5.275 2.861 1 T 4.442e+05 0.00e+00 a 0 HA.11 HB2.11 >> 151 5.509 9.103 1 T 1.534e+06 0.00e+00 a 0 HA.3 H.4 >> 152 5.248 8.768 1 T 8.189e+05 0.00e+00 a 0 HA.11 H.12 >> 153 5.515 8.453 1 T 5.794e+05 0.00e+00 a 0 HA.3 H.3 >> 154 5.240 8.447 1 T 3.972e+05 0.00e+00 a 0 HA.11 H.11 >> 155 2.604 5.509 1 T 1.080e+06 0.00e+00 a 0 HB3.3 HA.3 >> 156 2.946 5.515 1 T 4.325e+05 0.00e+00 a 0 HB2.3 HA.3 >> 157 2.913 5.476 1 T 3.544e+05 0.00e+00 a 0 HB2.3 HA.3 >> 158 2.880 5.246 1 T 1.146e+06 0.00e+00 a 0 HB2.11 HA.11 >> 159 2.913 5.240 1 T 5.399e+05 0.00e+00 a 0 - - >> 160 3.372 4.923 1 T 9.007e+05 0.00e+00 a 0 HB2.12 HA.12 >> 161 3.133 4.926 1 T 2.896e+05 0.00e+00 a 0 HB3.12 HA.12 >> 162 3.114 3.380 1 T 1.439e+07 0.00e+00 a 0 HB3.12 HB2.12 >> 163 3.372 3.108 1 T 1.615e+07 0.00e+00 a 0 HB2.12 HB3.12 >> 164 3.324 4.656 1 T 9.266e+05 0.00e+00 a 0 HB2.5 HA.5 >> 165 3.059 4.616 1 T 3.797e+05 0.00e+00 a 0 HB3.5 HA.5 >> 166 3.319 3.059 1 T 1.468e+07 0.00e+00 a 0 HB2.5 HB3.5 >> 167 3.066 3.326 1 T 1.475e+07 0.00e+00 a 0 HB3.5 HB2.5 >> 168 3.243 4.587 1 T 4.838e+05 0.00e+00 a 0 HB2.14 HA.14 >> 169 3.208 4.587 1 T 6.522e+05 0.00e+00 a 0 HB2.14 HA.14 >> 170 2.878 4.588 1 T 4.773e+05 0.00e+00 a 0 HB3.14 HA.14 >> 171 2.920 4.586 1 T 5.821e+05 0.00e+00 a 0 HB3.14 HA.14 >> 172 2.908 3.226 1 T 1.635e+07 0.00e+00 a 0 HB3.14 HB2.14 >> 173 3.218 2.900 1 T 1.722e+07 0.00e+00 a 0 HB2.14 HB3.14 >> 174 2.960 1.353 1 T -2.353e+05 0.00e+00 a 0 HE3.2 HG3.2 >> 174 2.960 1.353 1 T -2.353e+05 0.00e+00 a 0 HE2.2 HG3.2 >> 175 2.941 1.673 1 T 2.518e+06 0.00e+00 a 0 HE2.2 HD3.2 >> 175 2.941 1.673 1 T 2.518e+06 0.00e+00 a 0 HE2.2 HD2.2 >> 175 2.941 1.673 1 T 2.518e+06 0.00e+00 a 0 HE3.2 HD3.2 >> 175 2.941 1.673 1 T 2.518e+06 0.00e+00 a 0 HE3.2 HD2.2 >> 176 1.932 4.474 1 T 6.600e+05 0.00e+00 a 0 HB2.2 HA.2 >> 176 1.932 4.474 1 T 6.600e+05 0.00e+00 a 0 HB3.2 HA.2 >> 177 1.685 4.459 1 T 4.404e+05 0.00e+00 a 0 HD3.2 HA.2 >> 177 1.685 4.459 1 T 4.404e+05 0.00e+00 a 0 HD3.2 HA.4 >> 177 1.685 4.459 1 T 4.404e+05 0.00e+00 a 0 HG.4 HA.2 >> 177 1.685 4.459 1 T 4.404e+05 0.00e+00 a 0 HG.4 HA.4 >> 177 1.685 4.459 1 T 4.404e+05 0.00e+00 a 0 HD2.2 HA.2 >> 177 1.685 4.459 1 T 4.404e+05 0.00e+00 a 0 HD2.2 HA.4 >> 178 1.512 4.464 1 T 3.420e+05 0.00e+00 a 0 HB3.4 HA.4 >> 179 1.693 2.961 1 T 2.432e+06 0.00e+00 a 0 HD3.2 HE2.2 >> 179 1.693 2.961 1 T 2.432e+06 0.00e+00 a 0 HD3.2 HE3.2 >> 180 1.333 1.926 1 T 1.693e+06 0.00e+00 a 0 HG3.2 HB2.2 >> 180 1.333 1.926 1 T 1.693e+06 0.00e+00 a 0 HG3.2 HB3.2 >> 181 1.398 1.927 1 T 1.144e+06 0.00e+00 a 0 HG2.2 HB3.2 >> 181 1.398 1.927 1 T 1.144e+06 0.00e+00 a 0 HG2.2 HB2.2 >> 182 1.352 1.651 1 T 2.049e+05 0.00e+00 a 0 HG3.2 HD2.2 >> 183 1.424 1.668 1 T 3.838e+06 0.00e+00 a 0 HG2.2 HD2.2 >> 183 1.424 1.668 1 T 3.838e+06 0.00e+00 a 0 HG2.2 HD3.2 >> 184 1.941 1.354 1 T 1.231e+06 0.00e+00 a 0 HB3.2 HG3.2 >> 184 1.941 1.354 1 T 1.231e+06 0.00e+00 a 0 HB2.2 HG3.2 >> 185 1.932 1.424 1 T 8.325e+05 0.00e+00 a 0 HB2.2 HG2.2 >> 185 1.932 1.424 1 T 8.325e+05 0.00e+00 a 0 HB3.2 HG2.2 >> 186 1.963 1.410 1 T 9.563e+05 0.00e+00 a 0 - - >> 187 1.674 1.407 1 T 3.638e+06 0.00e+00 a 0 HD2.2 HG2.2 >> 188 1.675 4.202 1 T 3.781e+05 0.00e+00 a 0 HB.10 HA.10 >> 189 0.991 4.204 1 T 3.212e+05 0.00e+00 a 0 HG13.10 HA.10 >> 190 0.828 4.209 1 T 3.747e+05 0.00e+00 a 0 QD1.10 HA.10 >> 191 0.638 4.206 1 T 5.793e+05 0.00e+00 a 0 QG2.10 HA.10 >> 192 1.697 0.646 1 T 3.698e+05 0.00e+00 a 0 HB.10 QG2.10 >> 193 1.676 1.002 1 T 1.650e+06 0.00e+00 a 0 HB.10 HG13.10 >> 194 1.471 1.002 1 T 5.472e+06 0.00e+00 a 0 HG12.10 HG13.10 >> 195 1.474 0.827 1 T 2.438e+06 0.00e+00 a 0 HG12.10 QD1.10 >> 196 0.636 0.989 1 T 1.649e+05 0.00e+00 a 0 QG2.10 HG13.10 >> 197 0.832 1.001 1 T 1.610e+07 0.00e+00 a 0 QD1.10 HG13.10 >> 198 0.640 1.459 1 T 5.853e+05 0.00e+00 a 0 QG2.10 HG12.10 >> 199 0.663 1.664 1 T 1.430e+05 0.00e+00 a 0 QG2.10 HB.10 >> 200 0.615 1.658 1 T 5.339e+05 0.00e+00 a 0 QG2.10 HB.10 >> 201 0.828 1.658 1 T 5.005e+05 0.00e+00 a 0 QD1.10 HB.10 >> 202 0.821 1.460 1 T 3.803e+06 0.00e+00 a 0 QD1.10 HG12.10 >> 203 0.993 1.465 1 T 5.181e+06 0.00e+00 a 0 HG13.10 HG12.10 >> 204 0.994 1.668 1 T 2.042e+06 0.00e+00 a 0 HG13.10 HB.10 >> 205 4.179 1.665 1 T 3.260e+05 0.00e+00 a 0 - - >> 206 3.811 4.281 1 T 5.931e+06 0.00e+00 a 0 HA3.1 HA2.1 >> 207 4.299 3.829 1 T 4.202e+06 0.00e+00 a 0 HA2.1 HA3.1 >> 208 4.361 3.932 1 T 4.230e+05 0.00e+00 a 0 HA.6 HB2.6 >> 209 4.368 3.734 1 T 6.123e+05 0.00e+00 a 0 HA.6 HB3.6 >> 210 3.927 4.358 1 T 9.292e+05 0.00e+00 a 0 HB2.6 HA.6 >> 211 3.735 4.350 1 T 7.469e+05 0.00e+00 a 0 HB3.6 HA.6 >> 212 0.944 4.472 1 T 5.583e+05 0.00e+00 a 0 QD2.4 HA.2 >> 213 0.957 1.672 1 T 3.270e+05 0.00e+00 a 0 QD2.4 HG.4 >> 214 0.996 1.505 1 T 7.445e+05 0.00e+00 a 0 QD1.4 HB3.4 >> 215 1.513 1.691 1 T 1.697e+07 0.00e+00 a 0 HB3.4 HG.4 >> 216 1.690 0.942 1 T -1.933e+05 0.00e+00 a 0 HG.4 QD2.4 >> 217 3.394 4.038 1 T 8.815e+05 0.00e+00 a 0 HB2.12 HD3.13 >> 218 3.365 4.038 1 T 9.241e+05 0.00e+00 a 0 HB2.12 HD3.13 >> 219 3.738 3.933 1 T 1.405e+07 0.00e+00 a 0 HB3.6 HB2.6 >> 220 3.925 3.733 1 T 1.487e+07 0.00e+00 a 0 HB2.6 HB3.6 >> 221 2.607 2.922 1 T 8.359e+06 0.00e+00 a 0 HB3.3 HB2.3 >> 222 2.636 2.878 1 T 1.534e+07 0.00e+00 a 0 HB3.7 HB2.7 >> 223 2.866 2.628 1 T 1.502e+07 0.00e+00 a 0 HB2.7 HB3.7 >> 224 2.912 2.591 1 T 4.378e+06 0.00e+00 a 0 HB2.3 HB3.3 >> 225 2.424 1.834 1 T 1.955e+06 0.00e+00 a 0 HB2.8 HG3.8 >> 226 2.095 1.850 1 T 4.642e+06 0.00e+00 a 0 HB3.8 HG3.8 >> 227 1.958 1.834 1 T 1.225e+07 0.00e+00 a 0 HG2.8 HG3.8 >> 228 1.821 2.411 1 T 1.917e+06 0.00e+00 a 0 HG3.8 HB2.8 >> 229 1.862 2.104 1 T 3.938e+06 0.00e+00 a 0 - - >> 230 1.839 1.964 1 T 8.987e+06 0.00e+00 a 0 HG3.8 HG2.8 >> 231 2.100 2.013 1 T 6.528e+06 0.00e+00 a 0 - - >> 232 2.399 2.108 1 T 5.320e+06 0.00e+00 a 0 HB2.8 HB3.8 >> 233 2.117 2.412 1 T 7.255e+06 0.00e+00 a 0 HB3.8 HB2.8 >> 234 1.952 2.407 1 T 1.061e+06 0.00e+00 a 0 HG2.8 HB2.8 >> 235 2.217 2.485 1 T 5.581e+05 0.00e+00 a 0 HG2.13 HB2.13 >> 236 2.212 2.443 1 T 7.477e+05 0.00e+00 a 0 HG2.13 HB2.13 >> 237 2.001 2.468 1 T 2.653e+06 0.00e+00 a 0 HB3.13 HB2.13 >> 238 2.024 2.206 1 T 2.659e+06 0.00e+00 a 0 HB3.13 HG2.13 >> 239 2.200 2.019 1 T 3.894e+06 0.00e+00 a 0 HG2.13 HB3.13 >> 240 2.113 2.463 1 T 2.130e+06 0.00e+00 a 0 HG3.13 HB2.13 >> 241 2.482 2.019 1 T 2.887e+06 0.00e+00 a 0 HB2.13 HB3.13 >> 242 2.448 2.210 1 T 4.607e+05 0.00e+00 a 0 HB2.13 HG2.13 >> 243 2.025 2.103 1 T 9.197e+06 0.00e+00 a 0 HB3.13 HG3.13 >> 244 1.686 1.503 1 T 1.386e+07 0.00e+00 a 0 HG.4 HB3.4 >> 245 0.988 0.827 1 T 9.266e+06 0.00e+00 a 0 HG13.10 QD1.10 >> 246 3.118 4.039 1 T 3.150e+05 0.00e+00 a 0 HB3.12 HD3.13 >> 247 3.099 3.240 1 T 8.081e+05 0.00e+00 a 0 HB3.12 HB2.14 >> 248 2.260 4.466 1 T 4.542e+05 0.00e+00 a 0 HB2.9 HA.9 >> 249 2.262 4.392 1 T 5.184e+05 0.00e+00 a 0 HB2.9 HA.9 >> 250 2.008 4.439 1 T 2.948e+05 0.00e+00 a 0 HB3.13 HA.13 >> 251 2.254 3.876 1 T 2.161e+05 0.00e+00 a 0 HB2.9 HD2.9 >> 252 2.113 3.478 1 T 2.531e+05 0.00e+00 a 0 HB3.8 HD3.8 >> 253 1.841 2.255 1 T 1.868e+06 0.00e+00 a 0 - - >> 254 2.118 2.220 1 T 1.368e+07 0.00e+00 a 0 - - >> 255 1.668 0.825 1 T 2.235e+05 0.00e+00 a 0 HB.10 QD1.10 >> 256 1.468 0.637 1 T 1.963e+05 0.00e+00 a 0 HG12.10 QG2.10 >> 257 2.274 1.858 1 T 1.549e+06 0.00e+00 a 0 HB2.9 HB3.9 >> 258 3.658 1.851 1 T 2.672e+05 0.00e+00 a 0 HD3.9 HB3.9 >> 259 3.656 2.415 1 T 2.141e+05 0.00e+00 a 0 HD3.9 HB2.8 >> 260 3.876 2.258 1 T 2.294e+05 0.00e+00 a 0 HD2.9 HB2.9 >> 261 4.076 2.217 1 T 4.729e+05 0.00e+00 a 0 HD2.13 HG2.13 >> 262 4.033 2.211 1 T 5.381e+05 0.00e+00 a 0 HD3.13 HG2.13 >> 263 4.100 2.114 1 T 3.500e+05 0.00e+00 a 0 HD2.13 HG3.13 >> 264 4.038 2.113 1 T 5.409e+05 0.00e+00 a 0 HD3.13 HG3.13 >> 265 4.076 2.019 1 T 2.341e+05 0.00e+00 a 0 HD2.13 HB3.13 >> 266 4.038 2.011 1 T 2.536e+05 0.00e+00 a 0 HD3.13 HB3.13 >> 267 4.206 0.997 1 T 3.117e+05 0.00e+00 a 0 HA.10 HG13.10 >> 268 4.206 0.638 1 T 2.808e+05 0.00e+00 a 0 HA.10 QG2.10 >> 269 3.932 4.148 1 T 4.418e+05 0.00e+00 a 0 - - >> 270 4.141 3.930 1 T 4.157e+05 0.00e+00 a 0 - - >> 271 3.804 3.982 1 T 3.846e+05 0.00e+00 a 0 HA3.1 HB2.6 >> 272 4.071 4.424 1 T 1.981e+05 0.00e+00 a 0 HD2.13 HA.13 >> 273 6.997 7.657 1 T 1.151e+06 0.00e+00 a 0 - - >> 274 6.877 7.583 1 T 2.859e+07 0.00e+00 a 0 HD21.7 HD22.7 >> 275 6.614 7.426 1 T 3.232e+07 0.00e+00 a 0 HD22.14 HD21.14 >>; >> >> 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 . . 12 ppm . . . 4.76 . . 30667 1 >> 2 . . H 1 H . . 12 ppm . . . 4.76 . . 30667 1 >> >> stop_ >> >>save_ >> ; save_