data_30729 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of a triazole bridged trypsin inhibitor based on the framework of SFTI-1 ; _BMRB_accession_number 30729 _BMRB_flat_file_name bmr30729.str _Entry_type original _Submission_date 2020-02-25 _Accession_date 2020-02-25 _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" 84 "13C chemical shifts" 45 "15N chemical shifts" 9 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-06-26 original BMRB . stop_ _Original_release_date 2020-06-23 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 A. M. . 2 'de Veer' S. J. . 3 Wu G. . . 4 Harvey P. J. . 5 Yap K. . . 6 King G. J. . 7 Swedberg J. E. . 8 Wang C. K. . 9 Law R. H.P. . 10 Durek T. . . 11 Craik D. J. . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_volume . _Journal_issue . _Journal_ASTM ACIEAY _Journal_ISSN 1521-3773 _Journal_CSD 0179 _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' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_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 1542.780 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; GRXTKSIPPIXFPD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ARG 3 RVJ 4 THR 5 LYS 6 SER 7 ILE 8 PRO 9 PRO 10 ILE 11 2AG 12 PHE 13 PRO 14 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_RVJ _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 3-triazan-1-yl-L-alanine _BMRB_code RVJ _PDB_code RVJ _Standard_residue_derivative . _Molecular_mass 134.137 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? NG NG N . 0 . ? ND ND N . 0 . ? NE NE N . 0 . ? C C C . 0 . ? O O O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? OXT OXT O . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING C CA ? ? DOUB C O ? ? SING CA CB ? ? SING CB NG ? ? SING NG ND ? ? SING ND NE ? ? SING N H1 ? ? SING N H2 ? ? SING CA HA ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING NG H3 ? ? SING ND H4 ? ? SING NE H5 ? ? SING NE H6 ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_2AG _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common '(2S)-2-aminopent-4-enoic acid' _BMRB_code 2AG _PDB_code 2AG _Standard_residue_derivative . _Molecular_mass 115.130 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1A C1A C . 0 . ? C1E C1E C . 0 . ? CB CB C . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? N N N . 0 . ? H1A H1A H . 0 . ? H1AA H1AA H . 0 . ? H1E H1E H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C1E C1A ? ? SING C1A H1A ? ? SING C1A H1AA ? ? SING CB C1E ? ? SING C1E H1E ? ? SING CA CB ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING C CA ? ? SING CA N ? ? SING CA HA ? ? DOUB O C ? ? SING C OXT ? ? SING OXT HXT ? ? SING N H ? ? SING N H2 ? ? stop_ 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 DR10, 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_ save_software_4 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing 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 . 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 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 unit_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 HA2 H 3.916 0.011 . 2 1 1 GLY HA3 H 4.303 0.004 . 3 1 1 GLY CA C 45.216 0.004 . 4 1 1 GLY N N 108.082 0.000 . 5 2 2 ARG H H 7.958 0.006 . 6 2 2 ARG HA H 4.473 0.003 . 7 2 2 ARG HB2 H 1.998 0.002 . 8 2 2 ARG HB3 H 1.882 0.002 . 9 2 2 ARG HG2 H 1.645 0.013 . 10 2 2 ARG HG3 H 1.645 0.013 . 11 2 2 ARG HD2 H 3.165 0.017 . 12 2 2 ARG HD3 H 3.165 0.017 . 13 2 2 ARG HE H 7.570 0.011 . 14 2 2 ARG CA C 56.355 0.000 . 15 2 2 ARG CB C 30.861 0.000 . 16 2 2 ARG CG C 27.431 0.000 . 17 2 2 ARG CD C 43.512 0.000 . 18 2 2 ARG NE N 125.183 0.000 . 19 3 3 RVJ H1 H 8.827 0.002 . 20 3 3 RVJ N N 117.395 0.000 . 21 3 3 RVJ CA C 56.371 0.000 . 22 3 3 RVJ CB C 51.020 0.000 . 23 3 3 RVJ HA H 5.422 0.002 . 24 3 3 RVJ HB2 H 4.679 0.000 . 25 3 3 RVJ HB3 H 4.679 0.000 . 26 4 4 THR H H 8.434 0.001 . 27 4 4 THR HA H 4.477 0.003 . 28 4 4 THR HB H 4.025 0.005 . 29 4 4 THR HG2 H 1.214 0.002 . 30 4 4 THR CA C 61.474 0.000 . 31 4 4 THR CB C 70.870 0.000 . 32 4 4 THR CG2 C 21.643 0.000 . 33 5 5 LYS H H 8.749 0.001 . 34 5 5 LYS HA H 4.430 0.006 . 35 5 5 LYS HB2 H 2.000 0.002 . 36 5 5 LYS HB3 H 1.774 0.008 . 37 5 5 LYS HG2 H 1.594 0.002 . 38 5 5 LYS HG3 H 1.522 0.001 . 39 5 5 LYS HD2 H 1.771 0.003 . 40 5 5 LYS HD3 H 1.771 0.003 . 41 5 5 LYS HE2 H 3.050 0.001 . 42 5 5 LYS HE3 H 3.050 0.001 . 43 5 5 LYS HZ H 7.511 0.000 . 44 5 5 LYS CA C 55.746 0.000 . 45 5 5 LYS CB C 30.227 0.036 . 46 5 5 LYS CG C 24.958 0.008 . 47 5 5 LYS CD C 29.128 0.000 . 48 5 5 LYS CE C 42.433 0.000 . 49 5 5 LYS N N 126.151 0.000 . 50 6 6 SER H H 7.503 0.004 . 51 6 6 SER HA H 4.390 0.005 . 52 6 6 SER HB2 H 3.933 0.004 . 53 6 6 SER HB3 H 3.679 0.003 . 54 6 6 SER CA C 57.097 0.000 . 55 6 6 SER CB C 64.647 0.004 . 56 6 6 SER N N 114.318 0.000 . 57 7 7 ILE H H 8.183 0.004 . 58 7 7 ILE HA H 4.308 0.003 . 59 7 7 ILE HB H 1.805 0.004 . 60 7 7 ILE HG12 H 1.457 0.003 . 61 7 7 ILE HG13 H 1.062 0.003 . 62 7 7 ILE HG2 H 0.831 0.006 . 63 7 7 ILE HD1 H 0.831 0.006 . 64 7 7 ILE CA C 58.247 0.000 . 65 7 7 ILE CB C 39.203 0.000 . 66 7 7 ILE CG1 C 27.138 0.017 . 67 7 7 ILE CG2 C 17.157 0.000 . 68 7 7 ILE CD1 C 12.871 0.000 . 69 7 7 ILE N N 118.610 0.000 . 70 8 8 PRO HA H 5.096 0.003 . 71 8 8 PRO HB2 H 2.409 0.002 . 72 8 8 PRO HB3 H 2.053 0.005 . 73 8 8 PRO HG2 H 1.942 0.003 . 74 8 8 PRO HG3 H 1.829 0.007 . 75 8 8 PRO HD2 H 3.608 0.002 . 76 8 8 PRO HD3 H 3.500 0.003 . 77 8 8 PRO CA C 62.354 0.000 . 78 8 8 PRO CB C 32.998 0.062 . 79 8 8 PRO CG C 24.721 0.010 . 80 8 8 PRO CD C 50.150 0.005 . 81 9 9 PRO HA H 4.332 0.006 . 82 9 9 PRO HB2 H 2.410 0.002 . 83 9 9 PRO HB3 H 2.127 0.015 . 84 9 9 PRO HG2 H 2.140 0.011 . 85 9 9 PRO HG3 H 2.148 0.006 . 86 9 9 PRO HD2 H 3.784 0.001 . 87 9 9 PRO HD3 H 3.707 0.002 . 88 9 9 PRO CA C 63.686 0.000 . 89 9 9 PRO CB C 31.902 0.000 . 90 9 9 PRO CG C 27.541 0.000 . 91 9 9 PRO CD C 50.755 0.014 . 92 10 10 ILE H H 7.349 0.004 . 93 10 10 ILE HA H 4.220 0.005 . 94 10 10 ILE HB H 1.533 0.004 . 95 10 10 ILE HG12 H 1.236 0.008 . 96 10 10 ILE HG13 H 0.864 0.006 . 97 10 10 ILE HG2 H 0.574 0.003 . 98 10 10 ILE HD1 H 0.740 0.004 . 99 10 10 ILE CA C 59.876 0.000 . 100 10 10 ILE CB C 40.174 0.000 . 101 10 10 ILE CG1 C 26.987 0.011 . 102 10 10 ILE CG2 C 17.225 0.000 . 103 10 10 ILE CD1 C 12.745 0.000 . 104 10 10 ILE N N 121.164 0.000 . 105 11 11 2AG H H 8.582 0.002 . 106 11 11 2AG H1A H 7.432 0.001 . 107 11 11 2AG N N 124.702 0.000 . 108 11 11 2AG CA C 53.711 0.000 . 109 11 11 2AG CB C 29.564 0.004 . 110 11 11 2AG HA H 5.222 0.003 . 111 11 11 2AG HB2 H 3.356 0.012 . 112 11 11 2AG HB3 H 2.960 0.002 . 113 12 12 PHE H H 8.826 0.008 . 114 12 12 PHE HA H 5.035 0.004 . 115 12 12 PHE HB2 H 3.351 0.010 . 116 12 12 PHE HB3 H 2.928 0.010 . 117 12 12 PHE HD1 H 7.253 0.003 . 118 12 12 PHE HD2 H 7.253 0.003 . 119 12 12 PHE CA C 56.325 0.000 . 120 12 12 PHE CB C 40.618 0.026 . 121 13 13 PRO HA H 4.450 0.003 . 122 13 13 PRO HB2 H 2.418 0.001 . 123 13 13 PRO HB3 H 2.048 0.004 . 124 13 13 PRO HG2 H 2.185 0.001 . 125 13 13 PRO HG3 H 2.108 0.002 . 126 13 13 PRO HD2 H 4.039 0.004 . 127 13 13 PRO HD3 H 4.037 0.006 . 128 13 13 PRO CA C 64.780 0.000 . 129 13 13 PRO CB C 33.168 0.000 . 130 13 13 PRO CG C 27.658 0.000 . 131 13 13 PRO CD C 51.288 0.032 . 132 14 14 ASP H H 7.975 0.002 . 133 14 14 ASP HA H 4.529 0.002 . 134 14 14 ASP HB2 H 3.102 0.014 . 135 14 14 ASP HB3 H 2.831 0.015 . 136 14 14 ASP CA C 53.648 0.000 . 137 14 14 ASP CB C 38.289 0.001 . 138 14 14 ASP N N 114.974 0.000 . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H TOCSY' _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 30729 >> _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 1 >> _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' >> _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 H >>#INAME 2 H >>#CYANAFORMAT HH >> 1 8.833 5.422 1 T 6.197e+05 0.00e+00 a 0 H.3 HA.3 >> 2 8.434 5.420 1 T 9.081e+05 0.00e+00 a 0 H.4 HA.3 >> 3 8.584 5.222 1 T 1.042e+06 0.00e+00 a 0 H.11 HA.11 >> 4 8.581 3.356 1 T 2.750e+05 0.00e+00 a 0 H.11 HB2.11 >> 5 8.582 2.960 1 T 9.294e+05 0.00e+00 a 0 H.11 HB3.11 >> 6 7.351 4.218 1 T 1.207e+06 0.00e+00 a 0 H.10 HA.10 >> 7 8.581 4.218 1 T 5.354e+06 0.00e+00 a 0 H.11 HA.10 >> 8 7.348 1.531 1 T 8.050e+05 0.00e+00 a 0 H.10 HB.10 >> 9 7.348 1.225 1 T 2.616e+05 0.00e+00 a 0 H.10 HG12.10 >> 10 7.346 0.572 1 T 3.063e+05 0.00e+00 a 0 H.10 QG2.10 >> 11 8.824 2.941 1 T 1.783e+05 0.00e+00 a 0 H.12 HB3.12 >> 12 8.825 3.362 1 T 2.137e+05 0.00e+00 a 0 H.12 HB2.12 >> 13 8.828 5.220 1 T 4.125e+05 0.00e+00 a 0 H.12 HA.11 >> 14 4.044 5.032 1 T 3.414e+06 0.00e+00 a 0 HD2.13 HA.12 >> 15 4.041 2.414 1 T 2.688e+05 0.00e+00 a 0 - - >> 16 2.418 4.042 1 T 3.226e+05 0.00e+00 a 0 HB2.13 HD3.13 >> 17 2.185 4.038 1 T 1.657e+06 0.00e+00 a 0 HG2.13 HD2.13 >> 18 2.106 4.036 1 T 9.989e+05 0.00e+00 a 0 HG3.13 HD3.13 >> 19 2.052 4.035 1 T 6.164e+05 0.00e+00 a 0 HB3.13 HD2.13 >> 20 4.036 3.349 1 T 1.423e+06 0.00e+00 a 0 HD2.13 HB2.12 >> 21 4.044 2.937 1 T 2.961e+05 0.00e+00 a 0 HD2.13 HB3.12 >> 22 7.975 4.530 1 T 9.639e+05 0.00e+00 a 0 H.14 HA.14 >> 23 7.975 3.101 1 T 2.824e+05 0.00e+00 a 0 - - >> 24 7.974 2.827 1 T 8.726e+05 0.00e+00 a 0 H.14 HB3.14 >> 25 7.977 4.037 1 T 3.285e+05 0.00e+00 a 0 H.14 HD2.13 >> 26 7.974 4.451 1 T 8.376e+05 0.00e+00 a 0 H.14 HA.13 >> 27 8.177 4.530 1 T 5.537e+05 0.00e+00 a 0 H.1 HA.14 >> 28 7.970 3.906 1 T 1.615e+05 0.00e+00 a 0 H.2 HA3.1 >> 29 7.962 4.306 1 T 1.517e+05 0.00e+00 a 0 H.2 HA2.1 >> 30 8.827 1.998 1 T 1.901e+05 0.00e+00 a 0 H.3 HB2.2 >> 31 8.826 1.879 1 T 4.193e+05 0.00e+00 a 0 H.3 HB3.2 >> 32 8.826 1.649 1 T 1.827e+05 0.00e+00 a 0 H.3 HG3.2 >> 33 8.826 4.474 1 T 5.048e+06 0.00e+00 a 0 H.3 HA.2 >> 34 8.586 5.425 1 T 1.587e+05 0.00e+00 a 0 H.11 HA.3 >> 35 8.749 4.476 1 T 4.755e+06 0.00e+00 a 0 H.5 HA.4 >> 36 8.752 4.023 1 T 3.049e+05 0.00e+00 a 0 H.5 HB.4 >> 37 8.748 1.997 1 T 4.206e+05 0.00e+00 a 0 H.5 HB2.5 >> 38 8.749 1.594 1 T 2.716e+05 0.00e+00 a 0 H.5 HG2.5 >> 39 8.749 1.773 1 T 1.510e+06 0.00e+00 a 0 H.5 HD3.5 >> 39 8.749 1.773 1 T 1.510e+06 0.00e+00 a 0 H.5 HB3.5 >> 40 7.504 4.401 1 T 1.866e+06 0.00e+00 a 0 H.6 HA.6 >> 41 7.502 3.940 1 T 2.709e+05 0.00e+00 a 0 H.6 HB2.6 >> 42 7.503 3.674 1 T 5.658e+05 0.00e+00 a 0 H.6 HB3.6 >> 43 7.503 4.437 1 T 1.254e+06 0.00e+00 a 0 H.6 HA.5 >> 44 8.183 4.389 1 T 1.864e+06 0.00e+00 a 0 H.7 HA.6 >> 45 8.182 0.837 1 T 3.250e+05 0.00e+00 a 0 H.7 QG2.7 >> 45 8.182 0.837 1 T 3.250e+05 0.00e+00 a 0 H.7 QD1.7 >> 46 8.182 1.061 1 T 2.596e+05 0.00e+00 a 0 H.7 HG13.7 >> 47 8.185 1.453 1 T 4.514e+05 0.00e+00 a 0 H.7 HG12.7 >> 48 8.183 1.806 1 T 1.618e+06 0.00e+00 a 0 H.7 HB.7 >> 50 5.096 4.311 1 T 6.186e+05 0.00e+00 a 0 HA.8 HA.7 >> 51 4.310 5.095 1 T 1.245e+06 0.00e+00 a 0 HA.7 HA.8 >> 52 3.501 5.100 1 T 1.343e+05 0.00e+00 a 0 HD3.8 HA.8 >> 53 3.604 2.412 1 T 2.117e+05 0.00e+00 a 0 HD2.8 HB2.8 >> 54 3.497 2.409 1 T 3.989e+05 0.00e+00 a 0 HD3.8 HB2.8 >> 55 3.616 1.952 1 T 1.101e+06 0.00e+00 a 0 - - >> 56 3.607 1.831 1 T 1.537e+06 0.00e+00 a 0 HD2.8 HG3.8 >> 57 2.410 5.092 1 T 1.099e+06 0.00e+00 a 0 HB2.8 HA.8 >> 58 1.817 5.098 1 T 1.858e+05 0.00e+00 a 0 HG3.8 HA.8 >> 59 1.939 5.096 1 T 1.115e+05 0.00e+00 a 0 HG2.8 HA.8 >> 60 2.054 5.095 1 T 8.311e+05 0.00e+00 a 0 HB3.8 HA.8 >> 61 3.784 5.095 1 T 2.794e+06 0.00e+00 a 0 HD2.9 HA.8 >> 62 3.707 5.095 1 T 2.137e+06 0.00e+00 a 0 HD3.9 HA.8 >> 63 2.409 4.331 1 T 1.067e+06 0.00e+00 a 0 HB2.9 HA.9 >> 64 2.143 4.333 1 T 6.767e+05 0.00e+00 a 0 HG2.9 HA.9 >> 65 3.784 2.408 1 T 5.889e+05 0.00e+00 a 0 HD2.9 HB2.9 >> 66 3.707 2.410 1 T 5.107e+05 0.00e+00 a 0 HD3.9 HB2.9 >> 67 3.786 2.148 1 T 2.818e+06 0.00e+00 a 0 HD2.9 HG2.9 >> 67 3.786 2.148 1 T 2.818e+06 0.00e+00 a 0 HD2.9 HB3.9 >> 68 3.710 2.152 1 T 1.812e+06 0.00e+00 a 0 HD3.9 HG3.9 >> 69 8.826 4.682 1 T 9.391e+05 0.00e+00 a 0 H.3 HB3.3 >> 70 7.570 1.672 1 T 2.142e+05 0.00e+00 a 0 HE.2 HG2.2 >> 72 7.567 1.619 1 T 2.241e+05 0.00e+00 a 0 HE.2 HG3.2 >> 73 7.570 1.999 1 T 4.158e+05 0.00e+00 a 0 HE.2 HB2.2 >> 74 3.509 2.044 1 T 2.039e+05 0.00e+00 a 0 - - >> 75 7.432 2.959 1 T 2.075e+06 0.00e+00 a 0 HE2.3 HB3.11 >> 76 7.432 3.354 1 T 6.495e+05 0.00e+00 a 0 HE2.3 HB2.12 >> 77 7.431 2.409 1 T 4.582e+05 0.00e+00 a 0 HE2.3 HB2.9 >> 78 7.432 2.118 1 T 1.577e+06 0.00e+00 a 0 HE2.3 HB3.9 >> 78 7.432 2.118 1 T 1.577e+06 0.00e+00 a 0 HE2.3 HG2.9 >> 79 7.430 4.231 1 T 1.363e+05 0.00e+00 a 0 HE2.3 HA.10 >> 80 7.432 4.453 1 T 1.007e+05 0.00e+00 a 0 HE2.3 HA.13 >> 81 7.431 5.225 1 T 1.109e+05 0.00e+00 a 0 HE2.3 HA.11 >> 82 7.433 8.577 1 T 3.398e+05 0.00e+00 a 0 HE2.3 H.11 >> 84 7.499 8.751 1 T 5.079e+05 0.00e+00 a 0 H.6 H.5 >> 85 8.748 7.505 1 T 4.494e+05 0.00e+00 a 0 H.5 H.6 >> 86 7.973 8.178 1 T 8.336e+05 0.00e+00 a 0 H.14 H.1 >> 87 8.180 7.969 1 T 8.184e+05 0.00e+00 a 0 H.1 H.14 >> 88 7.975 3.349 1 T 6.484e+05 0.00e+00 a 0 H.14 HB2.12 >> 89 7.974 2.932 1 T 5.047e+05 0.00e+00 a 0 H.14 HB3.12 >> 90 7.348 4.335 1 T 4.598e+06 0.00e+00 a 0 H.10 HA.9 >> 91 8.748 1.212 1 T 4.602e+05 0.00e+00 a 0 H.5 QG2.4 >> 92 8.751 0.818 1 T 1.802e+05 0.00e+00 a 0 H.5 QD1.7 >> 92 8.751 0.818 1 T 1.802e+05 0.00e+00 a 0 H.5 QG2.7 >> 93 8.581 0.575 1 T 3.835e+05 0.00e+00 a 0 H.11 QG2.10 >> 94 8.582 0.856 1 T 1.196e+05 0.00e+00 a 0 H.11 HG13.10 >> 95 8.582 1.227 1 T 1.964e+05 0.00e+00 a 0 H.11 HG12.10 >> 96 7.502 1.212 1 T 3.662e+05 0.00e+00 a 0 H.6 QG2.4 >> 97 7.506 2.060 1 T 2.249e+05 0.00e+00 a 0 - - >> 98 7.504 2.420 1 T 1.768e+05 0.00e+00 a 0 - - >> 99 8.184 3.680 1 T 6.580e+05 0.00e+00 a 0 H.7 HB3.6 >> 100 8.178 4.080 1 T 4.383e+05 0.00e+00 a 0 - - >> 101 7.252 5.033 1 T 7.817e+05 0.00e+00 a 0 QD.12 HA.12 >> 102 7.248 5.217 1 T 7.087e+05 0.00e+00 a 0 QD.12 HA.11 >> 103 7.253 4.046 1 T 6.918e+05 0.00e+00 a 0 QD.12 HD3.13 >> 104 7.252 3.347 1 T 1.319e+06 0.00e+00 a 0 QD.12 HB2.12 >> 105 7.252 2.929 1 T 2.122e+06 0.00e+00 a 0 QD.12 HB3.12 >> 106 7.248 3.153 1 T 4.196e+05 0.00e+00 a 0 - HD3.2 >> 107 7.255 1.994 1 T 8.948e+05 0.00e+00 a 0 QD.12 HB2.2 >> 108 7.258 2.316 1 T 5.469e+05 0.00e+00 a 0 QD.12 - >> 109 7.255 0.572 1 T 1.087e+06 0.00e+00 a 0 QD.12 QG2.10 >> 110 7.254 0.755 1 T 3.145e+05 0.00e+00 a 0 - - >> 111 8.181 3.933 1 T 3.894e+06 0.00e+00 a 0 H.1 HA3.1 >> 112 8.170 4.305 1 T 1.334e+06 0.00e+00 a 0 H.7 HA.7 >> 112 8.170 4.305 1 T 1.334e+06 0.00e+00 a 0 H.7 HA2.1 >> 112 8.170 4.305 1 T 1.334e+06 0.00e+00 a 0 H.1 HA.7 >> 112 8.170 4.305 1 T 1.334e+06 0.00e+00 a 0 H.1 HA2.1 >> 113 7.350 0.862 1 T 1.980e+05 0.00e+00 a 0 H.10 HG13.10 >> 114 7.592 3.185 1 T 5.040e+05 0.00e+00 a 0 HE.2 HD2.2 >> 115 7.540 3.186 1 T 2.591e+05 0.00e+00 a 0 HE.2 HD2.2 >> 116 7.570 3.133 1 T 8.836e+05 0.00e+00 a 0 HE.2 HD3.2 >> 117 7.567 3.236 1 T 2.091e+05 0.00e+00 a 0 HE.2 - >> 119 7.504 4.027 1 T 3.016e+05 0.00e+00 a 0 H.6 HB.4 >> 121 7.350 2.108 1 T 2.611e+05 0.00e+00 a 0 H.10 HB3.9 >> 122 7.346 2.413 1 T 2.453e+05 0.00e+00 a 0 H.10 HB2.9 >> 123 5.421 8.434 1 T 1.254e+06 0.00e+00 a 0 HA.3 H.4 >> 124 5.222 8.824 1 T 4.063e+05 0.00e+00 a 0 HA.11 H.12 >> 125 5.412 8.823 1 T 3.672e+05 0.00e+00 a 0 - - >> 126 5.219 5.421 1 T 8.088e+05 0.00e+00 a 0 - - >> 127 5.423 5.220 1 T 2.319e+06 0.00e+00 a 0 HA.3 HA.11 >> 128 5.423 4.687 1 T 1.018e+06 0.00e+00 a 0 HA.3 HB2.3 >> 129 3.344 5.221 1 T 8.898e+05 0.00e+00 a 0 HB2.11 HA.11 >> 130 3.371 5.220 1 T 7.881e+05 0.00e+00 a 0 HB2.11 HA.11 >> 131 0.830 5.092 1 T 1.478e+06 0.00e+00 a 0 QD1.7 HA.8 >> 131 0.830 5.092 1 T 1.478e+06 0.00e+00 a 0 QG2.7 HA.8 >> 132 3.366 5.032 1 T 7.690e+05 0.00e+00 a 0 HB2.12 HA.12 >> 133 3.334 5.032 1 T 9.206e+05 0.00e+00 a 0 HB2.12 HA.12 >> 134 2.924 5.029 1 T 5.086e+05 0.00e+00 a 0 HB3.12 HA.12 >> 135 3.372 4.678 1 T 1.195e+06 0.00e+00 a 0 HB2.11 HB3.3 >> 136 3.344 4.678 1 T 1.283e+06 0.00e+00 a 0 HB2.11 HB3.3 >> 137 2.958 4.681 1 T 3.854e+05 0.00e+00 a 0 HB3.11 HB2.3 >> 138 3.362 4.031 1 T 1.342e+06 0.00e+00 a 0 HB2.12 HD3.13 >> 139 3.336 4.033 1 T 1.314e+06 0.00e+00 a 0 HB2.12 HD2.13 >> 140 3.084 4.531 1 T 1.053e+06 0.00e+00 a 0 HB2.14 HA.14 >> 141 2.847 4.531 1 T 8.591e+05 0.00e+00 a 0 HB3.14 HA.14 >> 142 2.807 4.529 1 T 4.548e+05 0.00e+00 a 0 HB3.14 HA.14 >> 143 3.120 4.531 1 T 5.328e+05 0.00e+00 a 0 HB2.14 HA.14 >> 144 1.831 3.610 1 T 1.361e+06 0.00e+00 a 0 HG3.8 HD2.8 >> 145 1.819 3.494 1 T 7.637e+05 0.00e+00 a 0 HG3.8 HD3.8 >> 146 1.942 3.610 1 T 1.323e+06 0.00e+00 a 0 HG2.8 HD2.8 >> 147 1.944 3.498 1 T 1.224e+06 0.00e+00 a 0 HG2.8 HD3.8 >> 148 3.499 1.828 1 T 1.452e+06 0.00e+00 a 0 HD3.8 HG3.8 >> 149 2.422 1.831 1 T 2.174e+06 0.00e+00 a 0 - - >> 150 2.427 1.946 1 T 9.960e+05 0.00e+00 a 0 - - >> 151 1.818 2.405 1 T 1.841e+06 0.00e+00 a 0 HG3.8 HB2.8 >> 152 1.937 2.405 1 T 1.302e+06 0.00e+00 a 0 HG2.8 HB2.8 >> 153 1.211 4.474 1 T 9.976e+05 0.00e+00 a 0 QG2.4 HA.4 >> 154 0.570 4.215 1 T 9.420e+05 0.00e+00 a 0 QG2.10 HA.10 >> 155 1.217 4.020 1 T 2.208e+06 0.00e+00 a 0 QG2.4 HB.4 >> 156 0.830 4.308 1 T 2.027e+06 0.00e+00 a 0 QG2.7 HA.7 >> 156 0.830 4.308 1 T 2.027e+06 0.00e+00 a 0 QD1.7 HA.7 >> 157 1.216 3.678 1 T 6.888e+05 0.00e+00 a 0 QG2.4 HB3.6 >> 158 2.417 4.445 1 T 1.433e+06 0.00e+00 a 0 HB2.13 HA.13 >> 159 1.879 4.472 1 T 6.122e+05 0.00e+00 a 0 HB3.2 HA.2 >> 160 1.646 4.475 1 T 7.739e+05 0.00e+00 a 0 HG2.2 HA.2 >> 161 4.020 4.474 1 T 7.312e+05 0.00e+00 a 0 HB.4 HA.4 >> 162 3.879 4.476 1 T 4.238e+05 0.00e+00 a 0 - - >> 163 3.931 4.387 1 T 1.144e+06 0.00e+00 a 0 HB2.6 HA.6 >> 164 3.684 4.386 1 T 1.064e+06 0.00e+00 a 0 HB3.6 HA.6 >> 165 3.927 3.676 1 T 1.453e+07 0.00e+00 a 0 HB2.6 HB3.6 >> 166 3.685 3.936 1 T 1.453e+07 0.00e+00 a 0 HB3.6 HB2.6 >> 167 3.908 4.296 1 T 9.258e+06 0.00e+00 a 0 HA3.1 HA2.1 >> 168 1.798 4.305 1 T 4.721e+05 0.00e+00 a 0 HB.7 HA.7 >> 169 0.732 1.234 1 T 6.156e+06 0.00e+00 a 0 QD1.10 HG12.10 >> 170 0.743 1.528 1 T 6.663e+05 0.00e+00 a 0 QD1.10 HB.10 >> 171 1.057 1.455 1 T 7.876e+06 0.00e+00 a 0 HG13.7 HG12.7 >> 172 0.843 1.061 1 T 1.707e+07 0.00e+00 a 0 QG2.7 HG13.7 >> 172 0.843 1.061 1 T 1.707e+07 0.00e+00 a 0 QD1.7 HG13.7 >> 173 0.828 1.453 1 T 7.641e+06 0.00e+00 a 0 QG2.7 HG12.7 >> 173 0.828 1.453 1 T 7.641e+06 0.00e+00 a 0 QD1.7 HG12.7 >> 174 1.644 3.178 1 T 1.380e+06 0.00e+00 a 0 HG3.2 HD3.2 >> 175 3.777 4.661 1 T 4.158e+05 0.00e+00 a 0 - - >> 176 3.784 4.315 1 T 6.792e+05 0.00e+00 a 0 HD2.9 HA.9 >> 177 2.840 3.101 1 T 2.388e+07 0.00e+00 a 0 HB3.14 HB2.14 >> 178 8.180 2.927 1 T 2.440e+05 0.00e+00 a 0 H.1 HB3.12 >> 180 8.186 2.001 1 T 1.652e+05 0.00e+00 a 0 - - >>; >> >> 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 . . 30729 1 >> >> stop_ >> >>save_ >> ; save_