data_30382 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SFTI-HFRW-2 ; _BMRB_accession_number 30382 _BMRB_flat_file_name bmr30382.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" 81 "13C chemical shifts" 35 "15N chemical shifts" 12 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-12-13 original BMRB . stop_ _Original_release_date 2018-01-10 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 HFRW-2' _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 1751.042 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; CTHXXWPICFPDGR ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 THR 3 HIS 4 DPN 5 MMO 6 TRP 7 PRO 8 ILE 9 CYS 10 PHE 11 PRO 12 ASP 13 GLY 14 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### 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 SFTI-HFRW-2, 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 CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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_ ####################### # 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 external 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' 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 8.364 0.008 . 2 1 1 CYS HA H 5.684 0.007 . 3 1 1 CYS HB2 H 2.921 0.004 . 4 1 1 CYS HB3 H 2.798 0.004 . 5 1 1 CYS CA C 55.558 0.000 . 6 1 1 CYS CB C 48.903 0.000 . 7 1 1 CYS N N 119.871 0.000 . 8 2 2 THR H H 8.947 0.003 . 9 2 2 THR HA H 4.298 0.009 . 10 2 2 THR HB H 4.410 0.006 . 11 2 2 THR HG2 H 1.296 0.003 . 12 2 2 THR CA C 65.288 0.000 . 13 2 2 THR CB C 69.728 0.000 . 14 2 2 THR CG2 C 22.495 0.000 . 15 2 2 THR N N 114.240 0.000 . 16 3 3 HIS H H 8.328 0.003 . 17 3 3 HIS HA H 4.722 0.004 . 18 3 3 HIS HB2 H 2.993 0.006 . 19 3 3 HIS HB3 H 2.845 0.007 . 20 3 3 HIS HD2 H 7.016 0.001 . 21 3 3 HIS HE1 H 8.505 0.000 . 22 3 3 HIS CB C 30.932 0.012 . 23 3 3 HIS N N 115.139 0.000 . 24 4 4 DPN H H 8.637 0.005 . 25 4 4 DPN N N 124.502 0.000 . 26 4 4 DPN CA C 53.780 0.000 . 27 4 4 DPN CB C 40.693 0.000 . 28 4 4 DPN HA H 5.169 0.004 . 29 4 4 DPN HB2 H 2.857 0.011 . 30 4 4 DPN HD2 H 7.147 0.002 . 31 4 4 DPN HE2 H 7.235 0.000 . 32 5 5 MMO N N 2.743 0.000 . 33 5 5 MMO CA C 60.747 0.000 . 34 5 5 MMO CB C 28.001 0.012 . 35 5 5 MMO CG C 27.596 0.000 . 36 5 5 MMO HA H 4.134 0.005 . 37 5 5 MMO HCB1 H 1.036 0.007 . 38 5 5 MMO HCD1 H 2.696 0.005 . 39 5 5 MMO HCB2 H 0.869 0.005 . 40 5 5 MMO HCG1 H 0.666 0.003 . 41 5 5 MMO HE H 6.802 0.003 . 42 5 5 MMO NE N 119.704 0.000 . 43 6 6 TRP H H 8.056 0.006 . 44 6 6 TRP HA H 4.535 0.004 . 45 6 6 TRP HB2 H 3.160 0.006 . 46 6 6 TRP HB3 H 3.041 0.005 . 47 6 6 TRP HD1 H 7.087 0.004 . 48 6 6 TRP HE1 H 9.964 0.000 . 49 6 6 TRP HE3 H 7.531 0.004 . 50 6 6 TRP HZ2 H 7.387 0.000 . 51 6 6 TRP HZ3 H 7.055 0.000 . 52 6 6 TRP CA C 55.678 0.000 . 53 6 6 TRP CB C 27.352 0.012 . 54 6 6 TRP N N 119.204 0.000 . 55 6 6 TRP NE1 N 128.467 0.000 . 56 7 7 PRO HA H 3.987 0.004 . 57 7 7 PRO HB2 H 1.918 0.003 . 58 7 7 PRO HB3 H 1.678 0.005 . 59 7 7 PRO HG2 H 1.888 0.002 . 60 7 7 PRO HG3 H 1.783 0.002 . 61 7 7 PRO HD2 H 3.512 0.002 . 62 7 7 PRO HD3 H 3.389 0.003 . 63 7 7 PRO CA C 63.246 0.000 . 64 7 7 PRO CB C 32.518 0.036 . 65 7 7 PRO CG C 27.388 0.024 . 66 7 7 PRO CD C 50.284 0.012 . 67 8 8 ILE H H 7.998 0.002 . 68 8 8 ILE HA H 4.177 0.004 . 69 8 8 ILE HB H 1.556 0.004 . 70 8 8 ILE HG12 H 1.283 0.008 . 71 8 8 ILE HG13 H 0.895 0.003 . 72 8 8 ILE HG2 H 0.691 0.010 . 73 8 8 ILE HD1 H 0.506 0.008 . 74 8 8 ILE CA C 59.882 0.000 . 75 8 8 ILE CB C 41.011 0.000 . 76 8 8 ILE CG1 C 26.896 0.012 . 77 8 8 ILE CD1 C 17.401 0.000 . 78 8 8 ILE N N 121.470 0.000 . 79 9 9 CYS H H 8.252 0.003 . 80 9 9 CYS HA H 5.231 0.010 . 81 9 9 CYS HB2 H 2.801 0.005 . 82 9 9 CYS HB3 H 2.731 0.003 . 83 9 9 CYS CA C 55.389 0.000 . 84 9 9 CYS CB C 46.320 0.012 . 85 9 9 CYS N N 121.137 0.000 . 86 10 10 PHE H H 8.819 0.013 . 87 10 10 PHE HA H 4.767 0.012 . 88 10 10 PHE HB2 H 3.297 0.002 . 89 10 10 PHE HB3 H 2.966 0.016 . 90 10 10 PHE HD1 H 7.201 0.005 . 91 10 10 PHE HD2 H 7.201 0.005 . 92 10 10 PHE CA C 56.783 0.000 . 93 10 10 PHE CB C 38.843 0.000 . 94 10 10 PHE N N 122.736 0.000 . 95 11 11 PRO HA H 4.321 0.010 . 96 11 11 PRO HB2 H 2.373 0.005 . 97 11 11 PRO HB3 H 1.916 0.007 . 98 11 11 PRO HG2 H 2.117 0.007 . 99 11 11 PRO HG3 H 2.011 0.006 . 100 11 11 PRO HD2 H 3.966 0.006 . 101 11 11 PRO HD3 H 3.966 0.006 . 102 11 11 PRO CA C 61.372 0.000 . 103 11 11 PRO CB C 31.701 0.012 . 104 11 11 PRO CG C 27.689 0.012 . 105 11 11 PRO CD C 51.089 0.000 . 106 12 12 ASP H H 7.790 0.004 . 107 12 12 ASP HA H 4.469 0.004 . 108 12 12 ASP HB2 H 3.087 0.006 . 109 12 12 ASP HB3 H 2.731 0.001 . 110 12 12 ASP CA C 53.035 0.000 . 111 13 13 GLY H H 8.357 0.010 . 112 13 13 GLY HA2 H 3.678 0.007 . 113 13 13 GLY HA3 H 4.258 0.013 . 114 13 13 GLY CA C 45.203 0.000 . 115 13 13 GLY N N 108.509 0.000 . 116 14 14 ARG H H 7.675 0.003 . 117 14 14 ARG HA H 4.349 0.007 . 118 14 14 ARG HB2 H 1.881 0.006 . 119 14 14 ARG HB3 H 1.801 0.006 . 120 14 14 ARG HG2 H 1.503 0.008 . 121 14 14 ARG HG3 H 1.503 0.008 . 122 14 14 ARG HD2 H 3.096 0.003 . 123 14 14 ARG HD3 H 3.096 0.003 . 124 14 14 ARG HE H 7.389 0.002 . 125 14 14 ARG CA C 56.134 0.000 . 126 14 14 ARG CB C 30.890 0.010 . 127 14 14 ARG CG C 27.653 0.000 . 128 14 14 ARG CD C 43.287 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 2 H H 2 C C 2 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 30382 >> _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 9.963 7.086 1 T 2.504e+06 0.00e+00 a 0 HE1.6 HD1.6 >> 2 8.505 7.017 1 T -3.601e+04 0.00e+00 a 0 HE1.3 HD2.3 >> 3 8.947 4.294 1 T 8.237e+05 0.00e+00 a 0 H.2 HA.2 >> 4 8.951 4.410 1 T 5.220e+05 0.00e+00 a 0 H.2 HB.2 >> 5 8.947 1.297 1 T 1.860e+06 0.00e+00 a 0 H.2 QG2.2 >> 6 7.671 4.348 1 T 1.339e+06 0.00e+00 a 0 H.14 HA.14 >> 8 7.676 1.886 1 T 2.492e+06 0.00e+00 a 0 H.14 HB2.14 >> 9 7.680 1.809 1 T 1.471e+06 0.00e+00 a 0 H.14 HB3.14 >> 10 7.676 1.509 1 T 1.179e+06 0.00e+00 a 0 H.14 HG3.14 >> 11 7.388 1.492 1 T 3.164e+05 0.00e+00 a 0 HE.14 HG2.14 >> 12 7.388 1.801 1 T 1.246e+05 0.00e+00 a 0 HE.14 HB3.14 >> 13 7.393 1.878 1 T 4.264e+05 0.00e+00 a 0 HE.14 HB2.14 >> 14 7.388 3.096 1 T 1.257e+06 0.00e+00 a 0 HE.14 HD3.14 >> 15 6.801 2.698 1 T 5.777e+05 0.00e+00 a 0 HE.5 HD2.5 >> 16 6.801 4.130 1 T 2.272e+04 0.00e+00 a 0 HE.5 HA.5 >> 17 6.805 1.038 1 T 1.518e+05 0.00e+00 a 0 HE.5 HB2.5 >> 18 6.805 0.862 1 T 2.071e+05 0.00e+00 a 0 HE.5 HB3.5 >> 19 6.796 0.665 1 T 2.489e+05 0.00e+00 a 0 HE.5 HG3.5 >> 20 7.997 1.557 1 T 1.126e+06 0.00e+00 a 0 H.8 HB.8 >> 21 7.997 0.511 1 T 4.455e+05 0.00e+00 a 0 H.8 QD1.8 >> 22 7.997 4.178 1 T 1.976e+05 0.00e+00 a 0 H.8 HA.8 >> 23 8.358 4.262 1 T 1.991e+06 0.00e+00 a 0 H.13 HA2.13 >> 24 8.353 3.683 1 T 4.165e+06 0.00e+00 a 0 H.13 HA3.13 >> 26 1.783 3.511 1 T 2.078e+06 0.00e+00 a 0 HG3.7 HD2.7 >> 27 1.676 3.511 1 T 4.138e+05 0.00e+00 a 0 HB3.7 HD2.7 >> 29 1.783 3.391 1 T 7.430e+05 0.00e+00 a 0 HG3.7 HD3.7 >> 30 1.680 3.391 1 T 7.067e+05 0.00e+00 a 0 HB3.7 HD3.7 >> 32 1.783 3.983 1 T 6.899e+05 0.00e+00 a 0 HG3.7 HA.7 >> 33 1.685 3.979 1 T 9.302e+05 0.00e+00 a 0 HB3.7 HA.7 >> 34 3.507 3.992 1 T 2.392e+05 0.00e+00 a 0 HD2.7 HA.7 >> 35 3.392 3.987 1 T 2.597e+05 0.00e+00 a 0 HD3.7 HA.7 >> 36 2.375 3.970 1 T 4.637e+05 0.00e+00 a 0 HB2.11 HD3.11 >> 37 2.109 3.962 1 T 2.489e+06 0.00e+00 a 0 HG2.11 HD3.11 >> 38 2.019 3.970 1 T 1.371e+06 0.00e+00 a 0 HG3.11 HD3.11 >> 39 1.925 3.962 1 T 2.182e+06 0.00e+00 a 0 HB3.11 HD3.11 >> 40 2.380 4.326 1 T 1.871e+06 0.00e+00 a 0 HB2.11 HA.11 >> 41 2.118 4.322 1 T 3.790e+05 0.00e+00 a 0 HG2.11 HA.11 >> 42 2.006 4.322 1 T 5.012e+05 0.00e+00 a 0 HG3.11 HA.11 >> 43 1.912 4.326 1 T 1.068e+06 0.00e+00 a 0 HB3.11 HA.11 >> 44 3.971 4.322 1 T 6.602e+05 0.00e+00 a 0 HD3.11 HA.11 >> 45 8.058 0.668 1 T 4.502e+05 0.00e+00 a 0 H.6 HG2.5 >> 46 8.054 0.868 1 T 1.154e+06 0.00e+00 a 0 H.6 HB3.5 >> 47 8.063 1.026 1 T 3.241e+05 0.00e+00 a 0 H.6 HB2.5 >> 48 8.054 4.137 1 T 3.496e+06 0.00e+00 a 0 H.6 HA.5 >> 49 8.063 4.541 1 T 3.702e+06 0.00e+00 a 0 H.6 HA.6 >> 52 8.328 4.722 1 T -4.174e+05 0.00e+00 a 0 H.3 HA.3 >> 53 1.302 4.414 1 T 4.552e+06 0.00e+00 a 0 QG2.2 HB.2 >> 54 1.292 4.298 1 T 2.494e+06 0.00e+00 a 0 QG2.2 HA.2 >> 55 4.288 4.419 1 T 2.040e+06 0.00e+00 a 0 HA.2 HB.2 >> 56 3.150 4.535 1 T 8.827e+05 0.00e+00 a 0 HB2.6 HA.6 >> 57 3.039 4.535 1 T 2.180e+06 0.00e+00 a 0 HB3.6 HA.6 >> 58 8.634 2.854 1 T 4.247e+06 0.00e+00 a 0 H.4 HB2.4 >> 59 8.644 5.167 1 T 1.023e+06 0.00e+00 a 0 H.4 HA.4 >> 60 2.859 5.167 1 T 1.607e+06 0.00e+00 a 0 HB2.4 HA.4 >> 61 1.029 4.136 1 T 4.424e+05 0.00e+00 a 0 HB2.5 HA.5 >> 62 0.867 4.136 1 T 1.082e+06 0.00e+00 a 0 HB3.5 HA.5 >> 63 0.672 4.127 1 T 1.390e+06 0.00e+00 a 0 HG2.5 HA.5 >> 64 1.038 2.701 1 T 1.077e+06 0.00e+00 a 0 HB2.5 HD2.5 >> 65 0.867 2.701 1 T 9.259e+05 0.00e+00 a 0 HB3.5 HD2.5 >> 66 0.667 2.701 1 T 1.174e+06 0.00e+00 a 0 HG3.5 HD2.5 >> 67 8.065 3.165 1 T 7.871e+05 0.00e+00 a 0 H.6 HB2.6 >> 68 8.055 3.044 1 T 3.963e+05 0.00e+00 a 0 H.6 HB3.6 >> 70 7.995 1.911 1 T 4.700e+05 0.00e+00 a 0 H.8 HB2.7 >> 71 7.999 1.675 1 T 5.198e+05 0.00e+00 a 0 H.8 HB3.7 >> 72 8.058 3.386 1 T 8.604e+05 0.00e+00 a 0 H.6 HD3.7 >> 73 8.054 3.513 1 T 1.900e+06 0.00e+00 a 0 H.6 HD2.7 >> 74 7.999 3.990 1 T 7.233e+06 0.00e+00 a 0 H.8 HA.7 >> 78 7.999 1.286 1 T 7.837e+05 0.00e+00 a 0 H.8 HG12.8 >> 79 7.999 0.896 1 T 5.441e+05 0.00e+00 a 0 H.8 HG13.8 >> 80 1.557 4.176 1 T 1.147e+06 0.00e+00 a 0 HB.8 HA.8 >> 81 1.293 4.172 1 T 3.120e+05 0.00e+00 a 0 HG12.8 HA.8 >> 82 0.891 4.176 1 T 6.954e+05 0.00e+00 a 0 HG13.8 HA.8 >> 83 0.678 4.172 1 T 8.902e+05 0.00e+00 a 0 QG2.8 HA.8 >> 84 0.492 4.172 1 T 7.774e+05 0.00e+00 a 0 QD1.8 HA.8 >> 85 1.285 1.553 1 T 2.618e+06 0.00e+00 a 0 HG12.8 HB.8 >> 86 0.891 1.561 1 T 1.531e+06 0.00e+00 a 0 HG13.8 HB.8 >> 87 0.709 1.549 1 T 1.349e+06 0.00e+00 a 0 QG2.8 HB.8 >> 88 0.524 1.557 1 T 1.652e+06 0.00e+00 a 0 QD1.8 HB.8 >> 89 0.899 1.273 1 T 3.974e+06 0.00e+00 a 0 HG13.8 HG12.8 >> 90 0.690 1.289 1 T 6.835e+06 0.00e+00 a 0 QG2.8 HG12.8 >> 91 0.500 1.289 1 T 1.542e+06 0.00e+00 a 0 QD1.8 HG12.8 >> 93 8.257 0.504 1 T 6.232e+05 0.00e+00 a 0 H.9 QD1.8 >> 94 8.257 1.269 1 T 3.461e+05 0.00e+00 a 0 H.9 HG12.8 >> 95 8.253 1.557 1 T 7.750e+05 0.00e+00 a 0 H.9 HB.8 >> 96 8.249 4.177 1 T 7.067e+06 0.00e+00 a 0 H.9 HA.8 >> 97 8.249 5.234 1 T 7.559e+05 0.00e+00 a 0 H.9 HA.9 >> 99 8.253 2.796 1 T 1.134e+06 0.00e+00 a 0 H.9 HB2.9 >> 100 8.249 2.729 1 T 2.032e+06 0.00e+00 a 0 H.9 HB3.9 >> 101 2.800 5.234 1 T 1.757e+06 0.00e+00 a 0 HB2.9 HA.9 >> 102 2.733 5.234 1 T 1.775e+06 0.00e+00 a 0 HB3.9 HA.9 >> 103 8.828 2.810 1 T 1.406e+06 0.00e+00 a 0 H.10 HB2.9 >> 104 8.824 2.735 1 T 4.968e+05 0.00e+00 a 0 H.10 HB3.9 >> 105 8.824 2.976 1 T 3.704e+06 0.00e+00 a 0 H.10 HB3.10 >> 106 8.824 3.299 1 T 7.527e+05 0.00e+00 a 0 H.10 HB2.10 >> 107 8.820 5.232 1 T 7.585e+06 0.00e+00 a 0 H.10 HA.9 >> 108 8.824 4.751 1 T 8.425e+05 0.00e+00 a 0 H.10 HA.10 >> 109 8.639 2.995 1 T 1.199e+06 0.00e+00 a 0 H.4 HB2.3 >> 110 8.631 2.834 1 T 2.576e+06 0.00e+00 a 0 H.4 HB3.3 >> 111 3.295 4.759 1 T 1.958e+06 0.00e+00 a 0 HB2.10 HA.10 >> 112 2.972 4.755 1 T 9.022e+05 0.00e+00 a 0 HB3.10 HA.10 >> 113 3.511 4.534 1 T 1.380e+06 0.00e+00 a 0 HD2.7 HA.6 >> 114 3.385 4.534 1 T 2.657e+06 0.00e+00 a 0 HD3.7 HA.6 >> 115 3.973 4.763 1 T 8.518e+06 0.00e+00 a 0 HD2.11 HA.10 >> 116 7.787 4.327 1 T 8.173e+05 0.00e+00 a 0 H.12 HA.11 >> 117 7.791 3.957 1 T 8.066e+05 0.00e+00 a 0 H.12 HD3.11 >> 118 7.791 1.921 1 T 8.104e+05 0.00e+00 a 0 H.12 HB3.11 >> 119 7.795 3.093 1 T 5.636e+05 0.00e+00 a 0 H.12 HB2.12 >> 120 7.787 2.730 1 T 2.015e+06 0.00e+00 a 0 H.12 HB3.12 >> 121 7.791 4.469 1 T 1.595e+06 0.00e+00 a 0 H.12 HA.12 >> 122 7.791 3.298 1 T 1.431e+06 0.00e+00 a 0 H.12 HB2.10 >> 123 7.795 2.963 1 T 1.019e+06 0.00e+00 a 0 H.12 HB3.10 >> 124 8.821 7.207 1 T 4.149e+05 0.00e+00 a 0 H.10 QD.10 >> 125 7.200 3.293 1 T 1.514e+06 0.00e+00 a 0 QD.10 HB2.10 >> 126 7.196 2.982 1 T 2.314e+06 0.00e+00 a 0 QD.10 HB3.10 >> 127 7.196 4.765 1 T 7.351e+05 0.00e+00 a 0 QD.10 HA.10 >> 128 7.089 3.167 1 T 1.472e+06 0.00e+00 a 0 HD1.6 HB2.6 >> 129 7.081 3.045 1 T 1.302e+06 0.00e+00 a 0 HD1.6 HB3.6 >> 130 7.531 3.159 1 T 1.480e+06 0.00e+00 a 0 HE3.6 HB2.6 >> 131 7.531 3.041 1 T 5.916e+05 0.00e+00 a 0 HE3.6 HB3.6 >> 132 2.732 4.469 1 T 1.633e+06 0.00e+00 a 0 HB3.12 HA.12 >> 133 3.087 4.477 1 T 1.126e+06 0.00e+00 a 0 HB2.12 HA.12 >> 134 8.350 4.469 1 T 1.314e+06 0.00e+00 a 0 H.13 HA.12 >> 135 8.354 3.096 1 T 3.271e+05 0.00e+00 a 0 H.13 HB2.12 >> 136 8.350 2.729 1 T 3.350e+05 0.00e+00 a 0 H.13 HB3.12 >> 137 3.671 4.268 1 T 6.950e+06 0.00e+00 a 0 HA3.13 HA2.13 >> 138 7.673 3.672 1 T 6.051e+05 0.00e+00 a 0 H.14 HA3.13 >> 139 7.677 4.260 1 T 8.943e+05 0.00e+00 a 0 H.14 HA2.13 >> 140 1.879 4.354 1 T 1.089e+06 0.00e+00 a 0 HB2.14 HA.14 >> 141 1.508 4.358 1 T 1.014e+06 0.00e+00 a 0 HG2.14 HA.14 >> 142 1.891 3.096 1 T 6.216e+05 0.00e+00 a 0 HB2.14 HD3.14 >> 143 1.788 3.096 1 T 7.731e+05 0.00e+00 a 0 HB3.14 HD2.14 >> 144 1.504 3.096 1 T 4.354e+06 0.00e+00 a 0 HG2.14 HD3.14 >> 145 1.800 4.343 1 T 1.425e+06 0.00e+00 a 0 HB3.14 HA.14 >> 146 8.643 4.729 1 T 1.095e+06 0.00e+00 a 0 H.4 HA.3 >> 147 7.200 3.976 1 T 1.187e+06 0.00e+00 a 0 QD.10 HD3.11 >> 148 8.355 5.693 1 T 1.515e+06 0.00e+00 a 0 H.1 HA.1 >> 149 8.362 2.916 1 T 2.415e+06 0.00e+00 a 0 H.1 HB2.1 >> 150 8.366 2.798 1 T 6.418e+05 0.00e+00 a 0 H.1 HB3.1 >> 151 2.927 5.685 1 T 1.694e+06 0.00e+00 a 0 HB2.1 HA.1 >> 152 2.800 5.689 1 T 1.887e+06 0.00e+00 a 0 HB3.1 HA.1 >> 153 8.939 2.920 1 T 3.685e+05 0.00e+00 a 0 H.2 HB2.1 >> 154 8.947 2.798 1 T 1.523e+06 0.00e+00 a 0 H.2 HB3.1 >> 155 8.947 5.685 1 T 6.431e+06 0.00e+00 a 0 H.2 HA.1 >> 156 8.825 5.685 1 T 1.024e+06 0.00e+00 a 0 H.10 HA.1 >> 157 8.367 4.348 1 T 7.829e+06 0.00e+00 a 0 H.1 HA.14 >> 159 7.144 5.179 1 T 1.199e+06 0.00e+00 a 0 QD.4 HA.4 >> 160 7.148 2.864 1 T 4.756e+06 0.00e+00 a 0 QD.4 HB2.4 >> 161 7.235 2.856 1 T 8.285e+05 0.00e+00 a 0 QE.4 HB2.4 >> 162 7.231 7.147 1 T 2.535e+07 0.00e+00 a 0 - QD.4 >> 163 9.965 7.387 1 T 5.017e+05 0.00e+00 a 0 HE1.6 HZ2.6 >> 164 7.539 7.055 1 T 6.512e+06 0.00e+00 a 0 HE3.6 HZ3.6 >> 165 8.943 8.006 1 T 1.621e+06 0.00e+00 a 0 H.2 H.8 >> 166 8.351 7.795 1 T 1.510e+06 0.00e+00 a 0 H.13 H.12 >> 167 8.347 7.669 1 T 1.751e+06 0.00e+00 a 0 H.1 H.14 >> 168 5.681 5.234 1 T 4.363e+06 0.00e+00 a 0 HA.1 HA.9 >> 169 5.227 5.683 1 T 5.402e+06 0.00e+00 a 0 HA.9 HA.1 >> 170 5.669 2.924 1 T 1.805e+06 0.00e+00 a 0 HA.1 HB2.1 >> 171 5.673 2.806 1 T 1.930e+06 0.00e+00 a 0 HA.1 HB3.1 >> 172 2.977 3.299 1 T 1.833e+07 0.00e+00 a 0 HB3.10 HB2.10 >> 173 2.732 3.078 1 T -2.964e+06 0.00e+00 a 0 HB3.12 HB2.12 >> 174 2.128 2.372 1 T 2.667e+06 0.00e+00 a 0 HG2.11 HB2.11 >> 175 2.010 2.372 1 T 2.438e+06 0.00e+00 a 0 HG3.11 HB2.11 >> 176 1.912 2.368 1 T 7.674e+06 0.00e+00 a 0 HB3.11 HB2.11 >> 177 5.173 4.285 1 T 6.219e+05 0.00e+00 a 0 HA.4 - >> 178 4.273 5.173 1 T 7.401e+05 0.00e+00 a 0 - HA.4 >> 179 5.173 2.885 1 T 1.455e+06 0.00e+00 a 0 HA.4 HB2.4 >> 180 8.363 1.512 1 T 4.465e+05 0.00e+00 a 0 H.1 HG3.14 >> 181 8.367 1.793 1 T 7.549e+05 0.00e+00 a 0 H.1 HB3.14 >> 182 8.371 1.870 1 T 4.169e+05 0.00e+00 a 0 H.1 HB2.14 >> 184 7.531 1.054 1 T 2.502e+05 0.00e+00 a 0 HE3.6 HB2.5 >> 185 7.523 0.873 1 T 2.096e+05 0.00e+00 a 0 HE3.6 HB3.5 >> 186 8.250 0.897 1 T 2.036e+05 0.00e+00 a 0 H.9 HG13.8 >> 188 7.201 1.886 1 T 6.487e+05 0.00e+00 a 0 QD.10 HB2.14 >> 189 7.209 1.805 1 T 4.141e+05 0.00e+00 a 0 QD.10 HB3.14 >> 190 4.174 1.560 1 T 1.433e+06 0.00e+00 a 0 HA.8 HB.8 >> 191 4.178 1.286 1 T 4.943e+05 0.00e+00 a 0 HA.8 HG12.8 >> 192 4.182 0.896 1 T 3.906e+05 0.00e+00 a 0 HA.8 HG13.8 >> 193 4.182 0.687 1 T 3.124e+05 0.00e+00 a 0 HA.8 QG2.8 >> 194 4.182 0.506 1 T 8.090e+05 0.00e+00 a 0 HA.8 QD1.8 >> 196 8.828 3.989 1 T 3.253e+05 0.00e+00 a 0 - - >> 197 8.327 4.295 1 T 5.948e+06 0.00e+00 a 0 H.3 HA.2 >> 198 8.330 4.413 1 T 3.976e+06 0.00e+00 a 0 H.3 HB.2 >> 199 7.530 4.537 1 T 9.279e+05 0.00e+00 a 0 HE3.6 HA.6 >> 200 7.085 4.537 1 T 8.215e+05 0.00e+00 a 0 HD1.6 HA.6 >> 201 8.948 5.238 1 T 5.720e+05 0.00e+00 a 0 H.2 HA.9 >> 202 7.676 2.979 1 T 7.076e+05 0.00e+00 a 0 - - >> 203 7.530 2.753 1 T 3.277e+05 0.00e+00 a 0 HE3.6 QN.5 >> 204 8.332 1.295 1 T 5.761e+05 0.00e+00 a 0 H.3 QG2.2 >> 205 8.950 0.502 1 T 1.968e+05 0.00e+00 a 0 H.2 QD1.8 >> 206 8.950 1.557 1 T 1.466e+05 0.00e+00 a 0 H.2 HB.8 >> 207 3.298 3.963 1 T 3.780e+06 0.00e+00 a 0 HB2.10 HD2.11 >> 208 3.509 4.144 1 T 6.167e+05 0.00e+00 a 0 HD2.7 HA.5 >> 209 3.386 4.144 1 T 2.379e+05 0.00e+00 a 0 HD3.7 HA.5 >> 210 1.919 3.989 1 T 2.558e+06 0.00e+00 a 0 HB2.7 HA.7 >> 211 1.885 3.989 1 T 1.323e+06 0.00e+00 a 0 HG2.7 HA.7 >> 212 1.917 3.513 1 T 9.533e+05 0.00e+00 a 0 HB2.7 HD2.7 >> 213 1.887 3.513 1 T 2.062e+06 0.00e+00 a 0 HG2.7 HD2.7 >> 214 1.921 3.389 1 T 1.140e+06 0.00e+00 a 0 HB2.7 HD3.7 >> 215 1.890 3.389 1 T 1.520e+06 0.00e+00 a 0 HG2.7 HD3.7 >> 216 7.198 1.512 1 T 3.723e+05 0.00e+00 a 0 QD.10 HG3.14 >> 219 3.393 3.516 1 T 2.373e+07 0.00e+00 a 0 HD3.7 HD2.7 >> 220 7.149 2.758 1 T 1.331e+06 0.00e+00 a 0 QD.4 QN.5 >> 221 8.060 2.754 1 T 1.029e+06 0.00e+00 a 0 H.6 QN.5 >> 222 5.171 2.754 1 T 3.752e+06 0.00e+00 a 0 HA.4 QN.5 >> 223 2.746 5.165 1 T 8.056e+06 0.00e+00 a 0 QN.5 HA.4 >> 224 1.033 2.750 1 T 2.067e+06 0.00e+00 a 0 HB2.5 QN.5 >> 225 0.875 2.742 1 T 1.491e+06 0.00e+00 a 0 HB3.5 QN.5 >> 226 0.663 2.739 1 T 1.598e+06 0.00e+00 a 0 HG3.5 QN.5 >> 227 2.851 4.718 1 T 2.138e+05 0.00e+00 a 0 HB3.3 HA.3 >> 228 2.993 4.718 1 T 7.596e+05 0.00e+00 a 0 HB2.3 HA.3 >> 229 8.329 2.996 1 T 6.758e+05 0.00e+00 a 0 H.3 HB2.3 >> 230 8.329 2.851 1 T 1.600e+06 0.00e+00 a 0 H.3 HB3.3 >> 231 2.848 2.996 1 T 3.366e+07 0.00e+00 a 0 HB3.3 HB2.3 >>; >> >> 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 >> >> 2 . . H 1 H . . 11.9705 ppm . . . 4.76 . . 30382 1 >> 2 . . C 13 C . . 100.00 ppm . . . 4.76 . . 30382 1 >> 2 . . N 15 HN . . 35.00 ppm . . . 4.76 . . 30382 1 >> >> stop_ >> >>save_ >> ; save_