data_30381 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SFTI-HFRW-3 ; _BMRB_accession_number 30381 _BMRB_flat_file_name bmr30381.str _Entry_type original _Submission_date 2017-12-14 _Accession_date 2017-12-14 _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 Schroeder C. I. . 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" 41 "15N chemical shifts" 14 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-12-13 original BMRB . stop_ _Original_release_date 2018-01-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Development of Novel Melanocortin Receptor Agonists Based on the Cyclic Peptide Framework of Sunflower Trypsin Inhibitor-1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29605997 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Durek Thomas . . 2 Cromm Philipp M. . 3 White Andrew M. . 4 Schroeder Christina I. . 5 Kaas Quentin . . 6 Weidmann Joachim . . 7 'Ahmad Fuaad' Abdullah . . 8 Cheneval Olivier . . 9 Harvey Peta J. . 10 Daly Norelle L. . 11 Zhou Yang . . 12 Dellsen Anita . . 13 Osterlund Torben . . 14 Larsson Niklas . . 15 Knerr Laurent . . 16 Bauer Udo . . 17 Kessler Horst . . 18 Cai Minying . . 19 Hruby Victor J. . 20 Plowright Alleyn T. . 21 Craik David J. . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_name_full 'Journal of medicinal chemistry' _Journal_volume 61 _Journal_issue 8 _Journal_ISSN 1520-4804 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3674 _Page_last 3684 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Trypsin inhibitor 1 HFRW-3' _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 1717.069 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; CTASIPPICHXXXR ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 THR 3 ALA 4 SER 5 ILE 6 PRO 7 PRO 8 ILE 9 CYS 10 HIS 11 DPN 12 MMO 13 E9M 14 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_E9M _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-methyl-L-tryptophan _BMRB_code E9M _PDB_code E9M _Standard_residue_derivative . _Molecular_mass 218.252 _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 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE2 CE2 C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CE3 CE3 C . 0 . ? NE1 NE1 N . 0 . ? CZ3 CZ3 C . 0 . ? CZ2 CZ2 C . 0 . ? CH2 CH2 C . 0 . ? CN2 CN2 C . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HD1 HD1 H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? HE3 HE3 H . 0 . ? HE1 HE1 H . 0 . ? HZ3 HZ3 H . 0 . ? HZ2 HZ2 H . 0 . ? HH2 HH2 H . 0 . ? 3HN 3HN H . 0 . ? H1 H1 H . 0 . ? 2HN 2HN H . 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 C CA ? ? DOUB C O ? ? SING CA N ? ? SING CA CB ? ? SING N CN2 ? ? DOUB CE3 CZ3 ? ? SING CE3 CD2 ? ? SING CB CG ? ? SING CZ3 CH2 ? ? SING CD2 CG ? ? DOUB CD2 CE2 ? ? DOUB CG CD1 ? ? DOUB CH2 CZ2 ? ? SING CE2 CZ2 ? ? SING CE2 NE1 ? ? SING CD1 NE1 ? ? SING C OXT ? ? SING N H ? ? SING CA HA ? ? SING CD1 HD1 ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CE3 HE3 ? ? SING NE1 HE1 ? ? SING CZ3 HZ3 ? ? SING CZ2 HZ2 ? ? SING CH2 HH2 ? ? SING CN2 3HN ? ? SING CN2 H1 ? ? SING CN2 2HN ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_MMO _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N~2~-methyl-L-arginine _BMRB_code MMO _PDB_code MMO _Standard_residue_derivative . _Molecular_mass 188.228 _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 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? NE NE N . 0 . ? CZ CZ C . 0 . ? NH2 NH2 N . 0 . ? NH1 NH1 N . 0 . ? CN CN C . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HCB1 HCB1 H . 0 . ? HCB2 HCB2 H . 0 . ? HCG1 HCG1 H . 0 . ? HCG2 HCG2 H . 0 . ? HCD1 HCD1 H . 0 . ? HCD2 HCD2 H . 0 . ? HH21 HH21 H . 0 . ? HH22 HH22 H . 0 . ? HH11 HH11 H . 0 . ? HC1 HC1 H . 0 . ? HC2 HC2 H . 0 . ? HC3 HC3 H . 0 . ? OXT OXT O . 0 . ? HXT HXT H . 0 . ? HE HE 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 N CN ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING CB CG ? ? SING CB HCB1 ? ? SING CB HCB2 ? ? SING CG CD ? ? SING CG HCG1 ? ? SING CG HCG2 ? ? SING CD NE ? ? SING CD HCD1 ? ? SING CD HCD2 ? ? SING NE CZ ? ? SING CZ NH2 ? ? DOUB CZ NH1 ? ? SING NH2 HH21 ? ? SING NH2 HH22 ? ? SING NH1 HH11 ? ? SING CN HC1 ? ? SING CN HC2 ? ? SING CN HC3 ? ? SING C OXT ? ? SING OXT HXT ? ? SING NE HE ? ? stop_ save_ save_chem_comp_DPN _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-PHENYLALANINE _BMRB_code DPN _PDB_code DPN _Standard_residue_derivative . _Molecular_mass 165.189 _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 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HZ HZ 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 N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ HZ ? ? 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 mM protein, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'peak picking' refinement 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _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-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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 . Pa 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 DSS H 1 'methyl 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-13C HSQC' '2D 1H-15N HSQC' '2D 1H-1H 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 CYS H H 8.457 0.005 . 2 1 1 CYS HA H 5.660 0.005 . 3 1 1 CYS HB2 H 3.160 0.004 . 4 1 1 CYS HB3 H 2.777 0.005 . 5 1 1 CYS CA C 55.252 0.000 . 6 1 1 CYS CB C 50.310 0.010 . 7 1 1 CYS N N 123.964 0.000 . 8 2 2 THR H H 8.662 0.002 . 9 2 2 THR HA H 4.329 0.004 . 10 2 2 THR HB H 4.450 0.004 . 11 2 2 THR HG2 H 1.316 0.004 . 12 2 2 THR CA C 61.552 0.000 . 13 2 2 THR CB C 70.718 0.000 . 14 2 2 THR CG2 C 22.156 0.000 . 15 2 2 THR N N 114.476 0.000 . 16 3 3 ALA H H 8.441 0.002 . 17 3 3 ALA HA H 4.486 0.006 . 18 3 3 ALA HB H 1.307 0.005 . 19 3 3 ALA CA C 51.311 0.000 . 20 3 3 ALA CB C 17.713 0.000 . 21 3 3 ALA N N 123.664 0.000 . 22 4 4 SER H H 7.283 0.003 . 23 4 4 SER HA H 4.286 0.012 . 24 4 4 SER HB2 H 3.820 0.003 . 25 4 4 SER HB3 H 3.684 0.010 . 26 4 4 SER CA C 57.402 0.000 . 27 4 4 SER CB C 65.359 0.045 . 28 4 4 SER N N 113.376 0.000 . 29 5 5 ILE H H 8.169 0.003 . 30 5 5 ILE HA H 4.215 0.005 . 31 5 5 ILE HB H 1.714 0.004 . 32 5 5 ILE HG12 H 1.362 0.005 . 33 5 5 ILE HG13 H 0.964 0.004 . 34 5 5 ILE HG2 H 0.773 0.000 . 35 5 5 ILE HD1 H 0.750 0.004 . 36 5 5 ILE CA C 57.760 0.000 . 37 5 5 ILE CB C 39.434 0.000 . 38 5 5 ILE CG1 C 26.932 0.017 . 39 5 5 ILE CG2 C 16.997 0.000 . 40 5 5 ILE CD1 C 12.625 0.000 . 41 5 5 ILE N N 119.145 0.000 . 42 6 6 PRO HA H 5.012 0.005 . 43 6 6 PRO HB2 H 2.371 0.005 . 44 6 6 PRO HB3 H 1.951 0.005 . 45 6 6 PRO HG2 H 1.875 0.002 . 46 6 6 PRO HG3 H 1.766 0.007 . 47 6 6 PRO HD2 H 3.537 0.004 . 48 6 6 PRO HD3 H 3.438 0.004 . 49 6 6 PRO CA C 62.209 0.000 . 50 6 6 PRO CB C 33.019 0.012 . 51 6 6 PRO CG C 24.711 0.000 . 52 6 6 PRO CD C 49.892 0.015 . 53 7 7 PRO HA H 4.130 0.006 . 54 7 7 PRO HB2 H 2.353 0.005 . 55 7 7 PRO HB3 H 1.727 0.005 . 56 7 7 PRO HG2 H 2.014 0.005 . 57 7 7 PRO HG3 H 2.014 0.005 . 58 7 7 PRO HD2 H 3.719 0.006 . 59 7 7 PRO HD3 H 3.611 0.006 . 60 7 7 PRO CA C 63.313 0.000 . 61 7 7 PRO CB C 32.640 0.012 . 62 7 7 PRO CG C 27.109 0.000 . 63 7 7 PRO CD C 50.639 0.015 . 64 8 8 ILE H H 7.686 0.003 . 65 8 8 ILE HA H 4.218 0.003 . 66 8 8 ILE HB H 1.812 0.003 . 67 8 8 ILE HG12 H 1.355 0.013 . 68 8 8 ILE HG13 H 1.053 0.003 . 69 8 8 ILE HG2 H 0.667 0.004 . 70 8 8 ILE HD1 H 0.715 0.012 . 71 8 8 ILE CB C 38.094 0.000 . 72 8 8 ILE CG1 C 26.801 0.008 . 73 8 8 ILE CG2 C 17.104 0.000 . 74 8 8 ILE CD1 C 11.945 0.000 . 75 8 8 ILE N N 122.230 0.000 . 76 9 9 CYS H H 8.893 0.005 . 77 9 9 CYS HA H 5.303 0.006 . 78 9 9 CYS HB2 H 2.539 0.005 . 79 9 9 CYS HB3 H 2.336 0.005 . 80 9 9 CYS CA C 55.461 0.000 . 81 9 9 CYS CB C 46.876 0.000 . 82 9 9 CYS N N 125.631 0.000 . 83 10 10 HIS H H 8.923 0.003 . 84 10 10 HIS HA H 4.787 0.007 . 85 10 10 HIS HB2 H 3.303 0.005 . 86 10 10 HIS HB3 H 2.883 0.008 . 87 10 10 HIS HD2 H 7.030 0.004 . 88 10 10 HIS HE1 H 8.448 0.000 . 89 10 10 HIS CB C 29.988 0.010 . 90 10 10 HIS N N 118.045 0.000 . 91 11 11 DPN H H 7.728 0.004 . 92 11 11 DPN N N 120.196 0.000 . 93 11 11 DPN CA C 54.476 0.000 . 94 11 11 DPN CB C 37.612 0.000 . 95 11 11 DPN HA H 4.876 0.011 . 96 11 11 DPN HB2 H 3.052 0.008 . 97 11 11 DPN HB3 H 2.812 0.011 . 98 11 11 DPN HD2 H 6.816 0.005 . 99 11 11 DPN HE2 H 7.270 0.001 . 100 12 12 MMO N N 2.896 0.000 . 101 12 12 MMO CA C 55.640 0.000 . 102 12 12 MMO CB C 28.315 0.048 . 103 12 12 MMO CD C 43.236 0.012 . 104 12 12 MMO CG C 26.917 0.032 . 105 12 12 MMO HA H 4.242 0.004 . 106 12 12 MMO HCB1 H 1.285 0.006 . 107 12 12 MMO HCB2 H -0.047 0.003 . 108 12 12 MMO HCD1 H 2.688 0.015 . 109 12 12 MMO HCD2 H 2.664 0.009 . 110 12 12 MMO HCG1 H 0.607 0.004 . 111 12 12 MMO HCG2 H -0.441 0.004 . 112 12 12 MMO HE H 6.859 0.005 . 113 12 12 MMO NE N 119.795 0.000 . 114 13 13 E9M N N 2.866 0.000 . 115 13 13 E9M CA C 62.985 0.000 . 116 13 13 E9M CB C 27.140 0.000 . 117 13 13 E9M HA H 5.198 0.013 . 118 13 13 E9M HB2 H 3.174 0.014 . 119 13 13 E9M HB3 H 3.132 0.013 . 120 13 13 E9M HD1 H 7.119 0.003 . 121 13 13 E9M HE1 H 10.179 0.003 . 122 13 13 E9M HE3 H 7.428 0.004 . 123 13 13 E9M HZ2 H 7.443 0.004 . 124 14 14 ARG H H 7.472 0.005 . 125 14 14 ARG HA H 4.527 0.002 . 126 14 14 ARG HB2 H 1.697 0.010 . 127 14 14 ARG HB3 H 1.484 0.010 . 128 14 14 ARG HG2 H 1.437 0.006 . 129 14 14 ARG HG3 H 1.437 0.006 . 130 14 14 ARG HD2 H 3.087 0.002 . 131 14 14 ARG HD3 H 3.087 0.002 . 132 14 14 ARG HE H 7.172 0.004 . 133 14 14 ARG CA C 55.431 0.000 . 134 14 14 ARG CB C 29.426 0.065 . 135 14 14 ARG CG C 26.969 0.000 . 136 14 14 ARG CD C 43.271 0.000 . 137 14 14 ARG N N 126.498 0.000 . 138 14 14 ARG NE N 119.262 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 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 C C 3 N HN 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 30381 >> _Spectral_peak_list.ID 1 >> _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 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 3 >> _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 7.283 4.287 1 T 1.619e+06 0.00e+00 a 0 H.4 HA.4 >> 2 7.283 3.823 1 T 2.361e+05 0.00e+00 a 0 H.4 HB2.4 >> 3 7.283 3.671 1 T 7.956e+05 0.00e+00 a 0 H.4 HB3.4 >> 4 8.170 3.815 1 T 1.817e+06 0.00e+00 a 0 H.5 HB2.4 >> 5 8.170 3.684 1 T 5.426e+05 0.00e+00 a 0 H.5 HB3.4 >> 6 8.170 4.291 1 T 2.950e+06 0.00e+00 a 0 H.5 HA.4 >> 7 8.166 4.213 1 T 2.058e+04 0.00e+00 a 0 H.5 HA.5 >> 8 3.816 4.295 1 T 1.365e+06 0.00e+00 a 0 HB2.4 HA.4 >> 10 3.689 4.295 1 T 1.372e+06 0.00e+00 a 0 HB3.4 HA.4 >> 11 3.685 3.819 1 T 3.641e+07 0.00e+00 a 0 HB3.4 HB2.4 >> 12 8.459 2.775 1 T 3.479e+05 0.00e+00 a 0 H.1 HB3.1 >> 13 8.459 3.165 1 T 1.677e+06 0.00e+00 a 0 H.1 HB2.1 >> 14 8.455 5.656 1 T 1.066e+06 0.00e+00 a 0 H.1 HA.1 >> 15 8.664 1.320 1 T 2.067e+06 0.00e+00 a 0 H.2 QG2.2 >> 16 8.660 2.781 1 T 1.450e+06 0.00e+00 a 0 H.2 HB3.1 >> 17 8.660 3.158 1 T 4.935e+05 0.00e+00 a 0 H.2 HB2.1 >> 18 8.664 4.340 1 T 9.711e+05 0.00e+00 a 0 H.2 HA.2 >> 19 8.664 4.455 1 T 5.920e+05 0.00e+00 a 0 H.2 HB.2 >> 20 4.326 4.453 1 T 1.421e+06 0.00e+00 a 0 HA.2 HB.2 >> 21 3.156 5.663 1 T -5.600e+04 0.00e+00 a 0 HB2.1 HA.1 >> 22 2.775 5.667 1 T 1.361e+06 0.00e+00 a 0 HB3.1 HA.1 >> 23 1.314 4.325 1 T 2.343e+06 0.00e+00 a 0 QG2.2 HA.2 >> 24 1.314 4.457 1 T 4.914e+06 0.00e+00 a 0 QG2.2 HB.2 >> 25 8.667 5.661 1 T 5.537e+06 0.00e+00 a 0 H.2 HA.1 >> 26 8.174 1.717 1 T 1.630e+06 0.00e+00 a 0 H.5 HB.5 >> 27 8.174 1.364 1 T 4.633e+05 0.00e+00 a 0 H.5 HG12.5 >> 28 8.166 0.970 1 T 2.816e+05 0.00e+00 a 0 H.5 HG13.5 >> 29 8.166 0.756 1 T 4.468e+05 0.00e+00 a 0 H.5 QD1.5 >> 30 8.439 4.328 1 T 5.497e+06 0.00e+00 a 0 H.3 HA.2 >> 31 8.439 4.447 1 T 2.953e+06 0.00e+00 a 0 H.3 HB.2 >> 32 1.305 4.495 1 T 3.339e+06 0.00e+00 a 0 QB.3 HA.3 >> 33 8.441 1.312 1 T 3.648e+06 0.00e+00 a 0 H.3 QB.3 >> 34 8.441 4.485 1 T 3.029e+06 0.00e+00 a 0 H.3 HA.3 >> 35 7.275 1.314 1 T 4.554e+05 0.00e+00 a 0 H.4 QB.3 >> 36 7.284 4.478 1 T 1.175e+06 0.00e+00 a 0 H.4 HA.3 >> 37 1.817 4.213 1 T 8.688e+05 0.00e+00 a 0 HB.8 HA.8 >> 38 1.337 4.217 1 T 6.442e+05 0.00e+00 a 0 HG12.8 HA.8 >> 39 1.058 4.213 1 T 5.336e+05 0.00e+00 a 0 HG13.8 HA.8 >> 40 0.713 4.221 1 T 9.731e+05 0.00e+00 a 0 QD1.8 HA.8 >> 41 0.664 4.217 1 T 1.514e+06 0.00e+00 a 0 QG2.8 HA.8 >> 42 1.723 4.217 1 T 1.031e+06 0.00e+00 a 0 HB.5 HA.5 >> 43 1.370 4.221 1 T 8.294e+05 0.00e+00 a 0 HG12.5 HA.5 >> 44 0.963 4.213 1 T 5.975e+05 0.00e+00 a 0 HG13.5 HA.5 >> 45 0.746 4.213 1 T 3.343e+06 0.00e+00 a 0 QD1.5 HA.5 >> 46 7.691 4.224 1 T 1.151e+06 0.00e+00 a 0 H.8 HA.8 >> 47 7.691 4.137 1 T 3.912e+06 0.00e+00 a 0 H.8 HA.7 >> 48 7.683 1.809 1 T 1.448e+06 0.00e+00 a 0 H.8 HB.8 >> 49 7.683 1.731 1 T 4.205e+05 0.00e+00 a 0 H.8 HB3.7 >> 50 7.683 2.359 1 T 2.755e+05 0.00e+00 a 0 H.8 HB2.7 >> 51 2.351 3.721 1 T 5.116e+05 0.00e+00 a 0 HB2.7 HD2.7 >> 53 1.727 3.717 1 T 3.458e+05 0.00e+00 a 0 HB3.7 HD2.7 >> 54 1.727 3.611 1 T 3.677e+05 0.00e+00 a 0 HB3.7 HD3.7 >> 55 2.015 3.611 1 T 1.601e+06 0.00e+00 a 0 HG2.7 HD3.7 >> 56 2.347 3.623 1 T 6.934e+05 0.00e+00 a 0 HB2.7 HD3.7 >> 57 2.351 4.128 1 T 1.827e+06 0.00e+00 a 0 HB2.7 HA.7 >> 58 2.015 4.140 1 T 2.246e+05 0.00e+00 a 0 HG2.7 HA.7 >> 59 1.719 4.128 1 T 6.310e+05 0.00e+00 a 0 HB3.7 HA.7 >> 60 3.607 3.721 1 T 1.732e+07 0.00e+00 a 0 HD3.7 HD2.7 >> 61 3.726 5.010 1 T 3.361e+06 0.00e+00 a 0 HD2.7 HA.6 >> 62 3.615 5.010 1 T 2.714e+06 0.00e+00 a 0 HD3.7 HA.6 >> 63 4.132 2.355 1 T 2.853e+06 0.00e+00 a 0 HA.7 HB2.7 >> 64 4.128 1.719 1 T 8.826e+05 0.00e+00 a 0 HA.7 HB3.7 >> 65 4.132 2.022 1 T 2.653e+05 0.00e+00 a 0 HA.7 HG3.7 >> 66 3.710 1.731 1 T 2.813e+05 0.00e+00 a 0 HD2.7 HB3.7 >> 67 3.607 1.731 1 T 3.346e+05 0.00e+00 a 0 HD3.7 HB3.7 >> 68 3.730 2.018 1 T 1.821e+06 0.00e+00 a 0 HD2.7 HG2.7 >> 69 3.615 2.006 1 T 2.119e+06 0.00e+00 a 0 HD3.7 HG2.7 >> 70 3.718 2.355 1 T 5.081e+05 0.00e+00 a 0 HD2.7 HB2.7 >> 71 3.615 2.351 1 T 4.997e+05 0.00e+00 a 0 HD3.7 HB2.7 >> 72 3.439 5.002 1 T 2.597e+05 0.00e+00 a 0 HD3.6 HA.6 >> 73 2.380 5.018 1 T 2.067e+06 0.00e+00 a 0 HB2.6 HA.6 >> 74 1.941 5.014 1 T 8.949e+05 0.00e+00 a 0 HB3.6 HA.6 >> 75 1.879 5.010 1 T 2.770e+05 0.00e+00 a 0 HG2.6 HA.6 >> 76 1.760 5.006 1 T 2.733e+05 0.00e+00 a 0 HG3.6 HA.6 >> 77 1.871 3.541 1 T 1.386e+06 0.00e+00 a 0 HG2.6 HD2.6 >> 78 1.760 3.541 1 T 1.396e+06 0.00e+00 a 0 HG3.6 HD2.6 >> 79 1.875 3.438 1 T 2.367e+06 0.00e+00 a 0 HG2.6 HD3.6 >> 80 1.764 3.438 1 T 1.574e+06 0.00e+00 a 0 HG3.6 HD3.6 >> 81 2.363 3.434 1 T 6.762e+05 0.00e+00 a 0 HB2.6 HD3.6 >> 82 3.443 3.545 1 T 2.522e+07 0.00e+00 a 0 HD3.6 HD2.6 >> 83 1.953 3.442 1 T 3.048e+05 0.00e+00 a 0 HB3.6 HD3.6 >> 84 1.945 3.537 1 T 3.958e+05 0.00e+00 a 0 HB3.6 HD2.6 >> 85 4.206 5.018 1 T 5.242e+06 0.00e+00 a 0 HA.5 HA.6 >> 87 0.742 5.014 1 T 2.019e+06 0.00e+00 a 0 QD1.5 HA.6 >> 88 3.722 4.222 1 T 8.244e+05 0.00e+00 a 0 HD2.7 HA.5 >> 89 3.619 4.226 1 T 3.713e+05 0.00e+00 a 0 HD3.7 HA.5 >> 90 2.542 5.317 1 T 4.885e+05 0.00e+00 a 0 HB2.9 HA.9 >> 91 2.336 5.308 1 T 1.674e+06 0.00e+00 a 0 HB3.9 HA.9 >> 92 5.302 5.658 1 T 4.725e+06 0.00e+00 a 0 HA.9 HA.1 >> 93 5.657 5.304 1 T 3.448e+06 0.00e+00 a 0 HA.1 HA.9 >> 94 8.892 2.329 1 T 5.908e+05 0.00e+00 a 0 H.9 HB3.9 >> 95 8.892 2.539 1 T 1.872e+06 0.00e+00 a 0 H.9 HB2.9 >> 96 8.883 5.304 1 T 1.529e+05 0.00e+00 a 0 H.9 HA.9 >> 97 8.901 4.222 1 T 5.636e+06 0.00e+00 a 0 H.9 HA.8 >> 98 7.685 0.675 1 T 2.469e+05 0.00e+00 a 0 H.8 QG2.8 >> 99 7.685 0.728 1 T 2.399e+05 0.00e+00 a 0 H.8 QD1.8 >> 100 7.685 1.051 1 T 3.775e+05 0.00e+00 a 0 H.8 HG13.8 >> 102 8.892 0.666 1 T 8.036e+05 0.00e+00 a 0 H.9 - >> 103 8.896 0.733 1 T 2.022e+05 0.00e+00 a 0 H.9 - >> 104 8.892 1.810 1 T 1.897e+05 0.00e+00 a 0 H.9 HB.8 >> 105 8.928 4.788 1 T 3.612e+05 0.00e+00 a 0 H.10 HA.10 >> 106 8.923 3.299 1 T 4.750e+05 0.00e+00 a 0 H.10 HB2.10 >> 107 8.923 2.877 1 T 1.345e+06 0.00e+00 a 0 H.10 HB3.10 >> 108 7.025 2.881 1 T 6.139e+05 0.00e+00 a 0 HD2.10 HB3.10 >> 109 7.030 3.312 1 T 2.792e+05 0.00e+00 a 0 HD2.10 HB2.10 >> 111 8.919 5.300 1 T 6.058e+06 0.00e+00 a 0 H.10 HA.9 >> 112 8.923 2.329 1 T 1.065e+06 0.00e+00 a 0 H.10 HB3.9 >> 113 8.923 2.540 1 T 8.634e+05 0.00e+00 a 0 H.10 HB2.9 >> 114 3.297 4.788 1 T 6.336e+05 0.00e+00 a 0 HB2.10 HA.10 >> 115 2.866 4.780 1 T 6.933e+05 0.00e+00 a 0 HB3.10 HA.10 >> 116 7.722 2.881 1 T 6.995e+05 0.00e+00 a 0 H.11 HB3.10 >> 117 7.731 3.299 1 T 3.201e+05 0.00e+00 a 0 H.11 HB2.10 >> 118 7.727 4.780 1 T 1.583e+06 0.00e+00 a 0 H.11 HA.10 >> 119 3.043 4.878 1 T 1.717e+06 0.00e+00 a 0 HB2.11 HA.11 >> 120 2.805 4.883 1 T 5.587e+05 0.00e+00 a 0 HB3.11 HA.11 >> 121 7.729 3.052 1 T 8.096e+05 0.00e+00 a 0 H.11 HB2.11 >> 122 7.724 2.809 1 T 1.244e+06 0.00e+00 a 0 H.11 HB3.11 >> 123 7.729 6.819 1 T 2.163e+05 0.00e+00 a 0 H.11 QD.11 >> 124 7.729 4.880 1 T 9.729e+05 0.00e+00 a 0 H.11 HA.11 >> 125 6.809 4.880 1 T 3.516e+05 0.00e+00 a 0 QD.11 HA.11 >> 126 6.818 3.059 1 T 1.638e+06 0.00e+00 a 0 QD.11 HB2.11 >> 127 6.809 2.803 1 T 7.882e+05 0.00e+00 a 0 QD.11 HB3.11 >> 128 7.463 4.527 1 T 6.090e+05 0.00e+00 a 0 H.14 HA.14 >> 129 8.459 4.527 1 T 5.643e+06 0.00e+00 a 0 H.1 HA.14 >> 130 7.459 5.191 1 T 2.597e+06 0.00e+00 a 0 H.14 HA.13 >> 133 6.859 -0.438 1 T 2.334e+05 0.00e+00 a 0 HE.12 HG3.12 >> 136 1.284 4.244 1 T 5.934e+05 0.00e+00 a 0 HB2.12 HA.12 >> 137 0.608 4.240 1 T 3.515e+05 0.00e+00 a 0 HG2.12 HA.12 >> 139 -0.051 4.247 1 T 1.036e+06 0.00e+00 a 0 HB3.12 HA.12 >> 140 -0.443 4.247 1 T 6.689e+05 0.00e+00 a 0 HG3.12 HA.12 >> 142 10.178 7.115 1 T 1.953e+06 0.00e+00 a 0 HE1.13 HD1.13 >> 143 10.178 7.448 1 T 9.414e+05 0.00e+00 a 0 HE1.13 HZ2.13 >> 145 7.119 5.199 1 T 3.065e+05 0.00e+00 a 0 HD1.13 HA.13 >> 151 7.471 2.886 1 T 7.515e+05 0.00e+00 a 0 H.14 QN.13 #added manually >> 153 7.474 1.695 1 T 7.876e+05 0.00e+00 a 0 H.14 HB2.14 >> 154 7.478 1.494 1 T 1.265e+06 0.00e+00 a 0 H.14 HB3.14 >> 155 7.478 1.439 1 T 1.036e+06 0.00e+00 a 0 H.14 HG3.14 >> 156 7.436 -0.437 1 T 3.615e+05 0.00e+00 a 0 HZ2.13 HG3.12 >> 157 7.120 -0.441 1 T 1.997e+05 0.00e+00 a 0 HD1.13 HG3.12 >> 158 7.120 -0.042 1 T 3.981e+05 0.00e+00 a 0 HD1.13 HB3.12 >> 159 7.440 -0.046 1 T 2.047e+05 0.00e+00 a 0 HZ2.13 HB3.12 >> 160 8.445 0.665 1 T 2.574e+05 0.00e+00 a 0 H.1 - >> 161 8.449 0.723 1 T 2.324e+05 0.00e+00 a 0 H.1 - >> 162 8.924 1.703 1 T 2.037e+05 0.00e+00 a 0 H.10 HB2.14 >> 163 8.920 1.476 1 T 2.814e+05 0.00e+00 a 0 H.10 HB3.14 >> 164 8.457 1.463 1 T 3.088e+05 0.00e+00 a 0 H.1 HB3.14 >> 165 8.457 1.703 1 T 3.219e+05 0.00e+00 a 0 H.1 HB2.14 >> 166 5.662 3.156 1 T -2.583e+05 0.00e+00 a 0 HA.1 HB2.1 >> 167 5.658 2.774 1 T 1.705e+06 0.00e+00 a 0 HA.1 HB3.1 >> 168 8.919 7.734 1 T 1.911e+06 0.00e+00 a 0 H.10 H.11 >> 169 8.924 7.474 1 T 3.529e+05 0.00e+00 a 0 H.10 H.14 >> 170 8.663 7.692 1 T 1.262e+06 0.00e+00 a 0 H.2 H.8 >> 173 10.180 3.145 1 T 1.140e+05 0.00e+00 a 0 HE1.13 HB2.13 >> 174 10.185 2.670 1 T 2.582e+05 0.00e+00 a 0 HE1.13 HD3.12 >> 176 8.659 1.716 1 T 2.333e+05 0.00e+00 a 0 H.2 HB3.7 >> 177 8.659 0.729 1 T 1.725e+05 0.00e+00 a 0 H.2 - >> 178 8.659 0.687 1 T 1.612e+05 0.00e+00 a 0 H.2 - >> 179 7.730 2.339 1 T 1.303e+06 0.00e+00 a 0 H.11 HB3.9 >> 180 7.730 2.541 1 T 2.922e+05 0.00e+00 a 0 H.11 HB2.9 >> 181 1.682 4.528 1 T 6.722e+05 0.00e+00 a 0 HB2.14 HA.14 >> 182 1.484 4.528 1 T 7.363e+05 0.00e+00 a 0 HB3.14 HA.14 >> 183 1.438 4.528 1 T 1.114e+06 0.00e+00 a 0 HG2.14 HA.14 >> 184 1.968 3.616 1 T 1.643e+06 0.00e+00 a 0 - - >> 187 -0.042 2.897 1 T 4.621e+05 0.00e+00 a 0 HB3.12 QN.12 #added manually >> 188 -0.046 2.675 1 T 5.001e+05 0.00e+00 a 0 HB3.12 HD2.12 >> 189 -0.046 1.292 1 T 5.330e+06 0.00e+00 a 0 HB3.12 HB2.12 >> 190 -0.439 2.893 1 T 2.305e+05 0.00e+00 a 0 HG3.12 QN.12 #added manually >> 191 -0.443 2.666 1 T 7.298e+05 0.00e+00 a 0 HG3.12 HD2.12 >> 192 -0.439 1.283 1 T 8.403e+05 0.00e+00 a 0 HG3.12 HB2.12 >> 193 -0.439 0.602 1 T 3.862e+06 0.00e+00 a 0 HG3.12 HG2.12 >> 194 -0.451 -0.050 1 T 7.587e+05 0.00e+00 a 0 HG3.12 HB3.12 >> 195 -0.052 0.606 1 T 1.198e+06 0.00e+00 a 0 HB3.12 HG2.12 >> 197 6.811 -0.440 1 T 6.804e+05 0.00e+00 a 0 QD.11 HG3.12 >> 198 6.816 0.615 1 T 1.124e+06 0.00e+00 a 0 QD.11 HG2.12 >> 199 6.862 0.615 1 T 1.513e+05 0.00e+00 a 0 HE.12 HG2.12 >> 200 6.820 1.283 1 T 2.630e+05 0.00e+00 a 0 QD.11 HB2.12 >> 201 6.807 4.232 1 T 2.399e+05 0.00e+00 a 0 QD.11 - >> 202 6.816 4.779 1 T 2.255e+05 0.00e+00 a 0 QD.11 HA.10 >> 203 6.811 2.895 1 T 6.126e+05 0.00e+00 a 0 QD.11 HB3.10 >> 204 6.858 1.285 1 T 1.725e+05 0.00e+00 a 0 HE.12 HB2.12 >> 205 2.018 3.717 1 T 1.937e+06 0.00e+00 a 0 HG3.7 HD2.7 >> 206 8.167 0.773 1 T 3.618e+05 0.00e+00 a 0 H.5 QG2.5 >> 207 0.603 2.676 1 T 5.172e+05 0.00e+00 a 0 HG2.12 HD2.12 >> 208 0.606 1.281 1 T 8.644e+05 0.00e+00 a 0 HG2.12 HB2.12 >> 209 2.898 4.880 1 T 7.177e+06 0.00e+00 a 0 QN.12 HA.11 #added manually >> 211 0.608 2.897 1 T 6.504e+05 0.00e+00 a 0 HG2.12 QN.12 # added manually >> 212 6.849 2.664 1 T 4.243e+05 0.00e+00 a 0 HE.12 HD3.12 >> 213 6.849 2.704 1 T 4.563e+05 0.00e+00 a 0 HE.12 HD2.12 >> 214 3.180 5.200 1 T 9.035e+05 0.00e+00 a 0 HB2.13 HA.13 >> 215 3.128 5.200 1 T 2.218e+06 0.00e+00 a 0 HB3.13 HA.13 >> 216 7.115 3.177 1 T 1.751e+06 0.00e+00 a 0 HD1.13 HB2.13 >> 217 7.115 3.136 1 T 1.107e+06 0.00e+00 a 0 HD1.13 HB3.13 >> 218 7.430 3.129 1 T 1.253e+06 0.00e+00 a 0 HE3.13 HB3.13 >> 219 7.430 3.185 1 T 8.158e+05 0.00e+00 a 0 HE3.13 HB2.13 >> 220 7.470 3.181 1 T 2.181e+05 0.00e+00 a 0 H.14 HB2.13 >> 221 7.474 3.125 1 T 2.675e+05 0.00e+00 a 0 H.14 HB3.13 >> 222 7.426 4.246 1 T 8.936e+05 0.00e+00 a 0 HE3.13 - >> 223 7.474 4.253 1 T 5.696e+05 0.00e+00 a 0 H.14 HA.12 #added manually >> 225 7.119 4.239 1 T 3.363e+05 0.00e+00 a 0 HD1.13 - >> 226 7.444 2.700 1 T 3.698e+05 0.00e+00 a 0 HZ2.13 HD2.12 >> 227 7.444 2.645 1 T 4.594e+05 0.00e+00 a 0 HZ2.13 HD3.12 >> 228 7.685 1.366 1 T 4.851e+05 0.00e+00 a 0 H.8 HG12.8 >> 229 7.685 1.325 1 T 4.930e+05 0.00e+00 a 0 - - >> 230 7.271 3.055 1 T 1.703e+05 0.00e+00 a 0 QE.11 HB2.11 >> 231 7.271 2.807 1 T 1.434e+05 0.00e+00 a 0 QE.11 HB3.11 >> 232 7.271 6.824 1 T 4.969e+06 0.00e+00 a 0 QE.11 QD.11 >> 233 7.733 5.304 1 T 2.354e+05 0.00e+00 a 0 H.11 HA.9 >> 234 3.532 5.006 1 T 1.504e+05 0.00e+00 a 0 HD2.6 HA.6 >> 235 7.268 2.341 1 T 3.045e+05 0.00e+00 a 0 QE.11 HB3.9 >> 236 7.268 2.546 1 T 4.777e+05 0.00e+00 a 0 QE.11 HB2.9 >> 237 4.239 5.193 1 T 8.157e+06 0.00e+00 a 0 HA.12 HA.13 >> 238 7.422 5.189 1 T 1.373e+06 0.00e+00 a 0 HE3.13 HA.13 >> 239 7.284 4.130 1 T 6.461e+05 0.00e+00 a 0 H.4 HA.7 >> 240 7.433 2.338 1 T 3.630e+05 0.00e+00 a 0 HE3.13 HB3.9 >> 241 7.430 2.538 1 T 1.951e+05 0.00e+00 a 0 HE3.13 HB2.9 >> 242 2.775 3.165 1 T 1.009e+07 0.00e+00 a 0 HB3.1 HB2.1 >> 243 -0.446 5.189 1 T 1.236e+05 0.00e+00 a 0 HG3.12 HA.13 >> 244 -0.049 5.183 1 T 1.726e+05 0.00e+00 a 0 HB3.12 HA.13 >> 246 2.336 5.666 1 T 2.348e+05 0.00e+00 a 0 HB3.9 HA.1 >> 247 8.662 5.298 1 T 7.133e+05 0.00e+00 a 0 H.2 HA.9 >> 251 6.820 2.544 1 T 1.218e+05 0.00e+00 a 0 QD.11 HB2.9 >> 252 6.820 2.343 1 T 1.487e+05 0.00e+00 a 0 QD.11 HB3.9 >> 253 2.888 3.311 1 T -2.210e+06 0.00e+00 a 0 HB3.10 HB2.10 >> 254 1.286 2.892 1 T 1.495e+06 0.00e+00 a 0 HB2.12 QN.12 #added manually >> 255 3.185 4.241 1 T 4.364e+05 0.00e+00 a 0 - HA.12 >> 256 3.139 4.238 1 T 4.850e+05 0.00e+00 a 0 - HA.12 >> 257 10.175 -0.436 1 T 8.296e+04 0.00e+00 a 0 HE1.13 HG3.12 >> 258 10.182 -0.046 1 T 3.520e+05 0.00e+00 a 0 HE1.13 HB3.12 >> 259 10.175 1.299 1 T 1.539e+05 0.00e+00 a 0 HE1.13 HB2.12 >> 260 4.246 2.896 1 T 4.699e+05 0.00e+00 a 0 - - >> 261 2.896 1.290 1 T 3.402e+06 0.00e+00 a 0 - - >> 262 3.111 2.886 1 T 3.477e+06 0.00e+00 a 0 HB3.13 QN.13 #added manually >>; >> >> 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 . . 11.9705 ppm . . . 4.76 . . 30381 1 >> 2 . . C 12 C . . 100 ppm . . . 4.76 . . 30381 1 >> 3 . . N 14 HN . . 35 ppm . . . 4.76 . . 30381 1 >> >> stop_ >> >>save_ >> ; save_