data_30380 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SFTI-HFRW-1 ; _BMRB_accession_number 30380 _BMRB_flat_file_name bmr30380.str _Entry_type original _Submission_date 2017-12-13 _Accession_date 2017-12-13 _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" 85 "13C chemical shifts" 41 "15N chemical shifts" 15 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-12-13 original BMRB . stop_ _Original_release_date 2018-01-09 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-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 1690.023 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; CTASIPPICHXRWR ; 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 ARG 13 TRP 14 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### 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 AZ2, 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' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' 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_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 NOESY' '2D 1H-1H TOCSY' '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 8.535 0.003 . 2 1 1 CYS HA H 5.156 0.003 . 3 1 1 CYS HB2 H 3.029 0.003 . 4 1 1 CYS HB3 H 2.804 0.005 . 5 1 1 CYS CA C 56.588 0.000 . 6 1 1 CYS CB C 46.287 0.027 . 7 1 1 CYS N N 121.148 0.000 . 8 2 2 THR H H 8.579 0.002 . 9 2 2 THR HA H 4.268 0.004 . 10 2 2 THR HB H 4.410 0.003 . 11 2 2 THR HG2 H 1.310 0.003 . 12 2 2 THR CA C 61.827 0.000 . 13 2 2 THR CB C 70.466 0.000 . 14 2 2 THR CG2 C 22.169 0.000 . 15 2 2 THR N N 114.450 0.000 . 16 3 3 ALA H H 8.393 0.002 . 17 3 3 ALA HA H 4.446 0.004 . 18 3 3 ALA HB H 1.300 0.003 . 19 3 3 ALA CA C 51.514 0.000 . 20 3 3 ALA CB C 17.726 0.000 . 21 3 3 ALA N N 123.905 0.000 . 22 4 4 SER H H 7.345 0.002 . 23 4 4 SER HA H 4.313 0.002 . 24 4 4 SER HB2 H 3.797 0.001 . 25 4 4 SER HB3 H 3.680 0.005 . 26 4 4 SER CA C 59.139 0.000 . 27 4 4 SER CB C 65.420 0.000 . 28 4 4 SER N N 113.603 0.000 . 29 5 5 ILE H H 8.148 0.003 . 30 5 5 ILE HA H 4.206 0.003 . 31 5 5 ILE HB H 1.711 0.005 . 32 5 5 ILE HG12 H 1.365 0.004 . 33 5 5 ILE HG13 H 0.965 0.003 . 34 5 5 ILE HD1 H 0.755 0.001 . 35 5 5 ILE CA C 57.740 0.000 . 36 5 5 ILE CB C 39.540 0.000 . 37 5 5 ILE CG1 C 26.883 0.000 . 38 5 5 ILE CD1 C 16.903 0.000 . 39 5 5 ILE N N 119.455 0.000 . 40 6 6 PRO HA H 5.012 0.003 . 41 6 6 PRO HB2 H 2.375 0.004 . 42 6 6 PRO HB3 H 1.944 0.003 . 43 6 6 PRO HG2 H 1.870 0.004 . 44 6 6 PRO HG3 H 1.762 0.006 . 45 6 6 PRO HD2 H 3.535 0.003 . 46 6 6 PRO HD3 H 3.437 0.004 . 47 6 6 PRO CA C 62.183 0.000 . 48 6 6 PRO CB C 33.053 0.014 . 49 6 6 PRO CG C 24.702 0.014 . 50 6 6 PRO CD C 49.951 0.000 . 51 7 7 PRO HA H 4.180 0.003 . 52 7 7 PRO HB2 H 2.357 0.004 . 53 7 7 PRO HB3 H 1.780 0.002 . 54 7 7 PRO HG2 H 2.035 0.002 . 55 7 7 PRO HG3 H 2.035 0.002 . 56 7 7 PRO HD2 H 3.731 0.005 . 57 7 7 PRO HD3 H 3.616 0.003 . 58 7 7 PRO CA C 63.335 0.000 . 59 7 7 PRO CB C 32.422 0.014 . 60 7 7 PRO CG C 27.212 0.000 . 61 7 7 PRO CD C 50.623 0.014 . 62 8 8 ILE H H 7.836 0.002 . 63 8 8 ILE HA H 4.192 0.003 . 64 8 8 ILE HB H 1.848 0.003 . 65 8 8 ILE HG12 H 1.344 0.008 . 66 8 8 ILE HG13 H 1.041 0.002 . 67 8 8 ILE HD1 H 0.685 0.003 . 68 8 8 ILE CA C 60.428 0.000 . 69 8 8 ILE CB C 37.921 0.000 . 70 8 8 ILE CG1 C 26.754 0.019 . 71 8 8 ILE CD1 C 17.150 0.000 . 72 8 8 ILE N N 125.291 0.000 . 73 9 9 CYS H H 8.771 0.001 . 74 9 9 CYS HA H 4.936 0.003 . 75 9 9 CYS HB2 H 2.876 0.002 . 76 9 9 CYS HB3 H 2.876 0.002 . 77 9 9 CYS CA C 54.997 0.000 . 78 9 9 CYS CB C 45.985 0.000 . 79 9 9 CYS N N 126.122 0.000 . 80 10 10 HIS H H 8.666 0.003 . 81 10 10 HIS HA H 4.745 0.004 . 82 10 10 HIS HB2 H 3.148 0.004 . 83 10 10 HIS HB3 H 2.994 0.006 . 84 10 10 HIS HD2 H 7.082 0.002 . 85 10 10 HIS HE1 H 8.450 0.000 . 86 10 10 HIS CA C 66.352 0.000 . 87 10 10 HIS CB C 29.077 0.000 . 88 10 10 HIS N N 120.810 0.000 . 89 11 11 DPN H H 8.458 0.003 . 90 11 11 DPN N N 125.044 0.000 . 91 11 11 DPN CA C 57.466 0.000 . 92 11 11 DPN CB C 38.772 0.000 . 93 11 11 DPN HA H 4.316 0.004 . 94 11 11 DPN HB2 H 2.998 0.002 . 95 11 11 DPN HB3 H 2.881 0.005 . 96 11 11 DPN HD2 H 7.118 0.002 . 97 11 11 DPN HE2 H 7.252 0.002 . 98 12 12 ARG H H 7.838 0.003 . 99 12 12 ARG HA H 3.954 0.004 . 100 12 12 ARG HB2 H 1.264 0.007 . 101 12 12 ARG HB3 H 0.795 0.006 . 102 12 12 ARG HG2 H 0.602 0.007 . 103 12 12 ARG HG3 H 0.457 0.002 . 104 12 12 ARG HD2 H 2.702 0.003 . 105 12 12 ARG HD3 H 2.702 0.003 . 106 12 12 ARG HE H 6.820 0.002 . 107 12 12 ARG CA C 55.464 0.000 . 108 12 12 ARG CB C 29.804 0.014 . 109 12 12 ARG CG C 26.211 0.014 . 110 12 12 ARG CD C 42.995 0.000 . 111 12 12 ARG N N 122.057 0.000 . 112 12 12 ARG NE N 119.932 0.000 . 113 13 13 TRP H H 7.911 0.003 . 114 13 13 TRP HA H 4.640 0.006 . 115 13 13 TRP HB2 H 3.347 0.003 . 116 13 13 TRP HB3 H 3.256 0.004 . 117 13 13 TRP HD1 H 7.209 0.003 . 118 13 13 TRP HE1 H 10.079 0.002 . 119 13 13 TRP HE3 H 7.641 0.002 . 120 13 13 TRP HZ2 H 7.413 0.005 . 121 13 13 TRP HZ3 H 7.086 0.001 . 122 13 13 TRP HH2 H 7.165 0.001 . 123 13 13 TRP CA C 57.219 0.000 . 124 13 13 TRP CB C 29.982 0.000 . 125 13 13 TRP N N 119.870 0.000 . 126 13 13 TRP NE1 N 129.110 0.000 . 127 14 14 ARG H H 8.171 0.006 . 128 14 14 ARG HA H 4.175 0.003 . 129 14 14 ARG HB2 H 1.753 0.005 . 130 14 14 ARG HB3 H 1.646 0.005 . 131 14 14 ARG HG2 H 1.491 0.004 . 132 14 14 ARG HG3 H 1.491 0.004 . 133 14 14 ARG HD2 H 3.046 0.006 . 134 14 14 ARG HD3 H 3.046 0.006 . 135 14 14 ARG HE H 7.034 0.004 . 136 14 14 ARG CA C 56.232 0.000 . 137 14 14 ARG CB C 29.626 0.000 . 138 14 14 ARG CG C 26.910 0.000 . 139 14 14 ARG CD C 43.462 0.000 . 140 14 14 ARG N N 119.870 0.000 . 141 14 14 ARG NE N 119.762 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 C CA 2 N HN 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 30380 >> _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 1 >> _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 7.343 4.315 1 T 4.835e+06 0.00e+00 a 0 H.4 HA.4 >> 2 7.343 3.797 1 T 1.260e+06 0.00e+00 a 0 H.4 HB2.4 >> 4 7.348 3.682 1 T 1.925e+06 0.00e+00 a 0 H.4 HB3.4 >> 5 3.795 4.315 1 T 4.289e+06 0.00e+00 a 0 HB2.4 HA.4 >> 6 3.693 4.315 1 T 3.843e+06 0.00e+00 a 0 HB3.4 HA.4 >> 7 3.680 3.797 1 T 8.894e+07 0.00e+00 a 0 HB3.4 HB2.4 >> 8 8.153 3.797 1 T 5.121e+06 0.00e+00 a 0 H.5 HB2.4 >> 9 8.153 3.678 1 T 1.417e+06 0.00e+00 a 0 H.5 HB3.4 >> 10 8.148 4.310 1 T 8.772e+06 0.00e+00 a 0 H.5 HA.4 >> 11 10.081 7.206 1 T 6.288e+06 0.00e+00 a 0 HE1.13 HD1.13 >> 12 10.081 7.418 1 T 1.282e+06 0.00e+00 a 0 HE1.13 HZ2.13 >> 13 7.210 3.345 1 T 1.658e+06 0.00e+00 a 0 HD1.13 HB2.13 >> 14 7.210 3.248 1 T 2.157e+06 0.00e+00 a 0 HD1.13 HB3.13 >> 15 7.210 4.645 1 T 1.102e+06 0.00e+00 a 0 HD1.13 HA.13 >> 16 3.347 4.645 1 T 3.426e+06 0.00e+00 a 0 HB2.13 HA.13 >> 18 3.258 4.645 1 T 2.988e+06 0.00e+00 a 0 HB3.13 HA.13 >> 19 3.263 3.354 1 T 1.265e+08 0.00e+00 a 0 HB3.13 HB2.13 >> 20 7.639 4.640 1 T 1.247e+06 0.00e+00 a 0 HE3.13 HA.13 >> 21 7.639 3.349 1 T 1.315e+06 0.00e+00 a 0 HE3.13 HB2.13 >> 22 7.639 3.252 1 T 1.659e+06 0.00e+00 a 0 HE3.13 HB3.13 >> 23 8.166 4.649 1 T 5.939e+06 0.00e+00 a 0 H.14 HA.13 >> 24 8.175 3.349 1 T 3.498e+06 0.00e+00 a 0 H.14 HB2.13 >> 25 8.166 3.261 1 T 1.457e+06 0.00e+00 a 0 H.14 HB3.13 >> 26 8.165 4.176 1 T 6.810e+06 0.00e+00 a 0 H.14 HA.14 >> 27 8.170 1.757 1 T 3.100e+06 0.00e+00 a 0 H.14 HB2.14 >> 28 8.174 1.647 1 T 3.449e+06 0.00e+00 a 0 H.14 HB3.14 >> 29 8.170 1.496 1 T 1.843e+06 0.00e+00 a 0 H.14 HG3.14 >> 30 1.758 4.176 1 T 5.910e+06 0.00e+00 a 0 HB2.14 HA.14 >> 31 1.643 4.176 1 T 2.367e+05 0.00e+00 a 0 HB3.14 HA.14 >> 32 1.488 4.176 1 T 2.514e+06 0.00e+00 a 0 HG3.14 HA.14 >> 33 1.749 3.048 1 T 1.144e+06 0.00e+00 a 0 HB2.14 HD2.14 >> 34 1.638 3.040 1 T 7.593e+05 0.00e+00 a 0 HB3.14 HD2.14 >> 35 1.488 3.040 1 T 7.888e+06 0.00e+00 a 0 HG2.14 HD2.14 >> 36 1.647 1.748 1 T 6.437e+07 0.00e+00 a 0 HB3.14 HB2.14 >> 37 1.492 1.748 1 T 2.517e+07 0.00e+00 a 0 HG2.14 HB2.14 >> 38 1.492 1.638 1 T 4.309e+07 0.00e+00 a 0 HG3.14 HB3.14 >> 39 1.716 4.211 1 T 2.306e+06 0.00e+00 a 0 HB.5 HA.5 >> 40 1.362 4.207 1 T 1.710e+06 0.00e+00 a 0 HG12.5 HA.5 >> 41 0.964 4.207 1 T 1.460e+06 0.00e+00 a 0 HG13.5 HA.5 >> 42 0.754 4.206 1 T 7.815e+06 0.00e+00 a 0 QD1.5 HA.5 >> 44 7.837 3.950 1 T 2.968e+06 0.00e+00 a 0 H.12 HA.12 >> 45 7.837 1.270 1 T 1.375e+06 0.00e+00 a 0 H.12 HB2.12 >> 46 7.837 0.801 1 T 3.529e+06 0.00e+00 a 0 H.12 HB3.12 >> 47 7.833 0.606 1 T 1.013e+06 0.00e+00 a 0 H.12 HG2.12 >> 48 7.842 0.456 1 T 1.324e+06 0.00e+00 a 0 H.12 HG3.12 >> 49 7.912 3.956 1 T 3.511e+06 0.00e+00 a 0 H.13 HA.12 >> 50 7.912 4.646 1 T 2.825e+06 0.00e+00 a 0 H.13 HA.13 >> 51 2.706 3.957 1 T 3.928e+05 0.00e+00 a 0 HD3.12 HA.12 >> 52 1.264 3.962 1 T 2.746e+06 0.00e+00 a 0 HB2.12 HA.12 >> 53 0.782 3.953 1 T 2.463e+06 0.00e+00 a 0 HB3.12 HA.12 >> 54 0.601 3.953 1 T 1.412e+06 0.00e+00 a 0 HG2.12 HA.12 >> 55 0.460 3.953 1 T 7.504e+05 0.00e+00 a 0 HG3.12 HA.12 >> 56 1.251 2.701 1 T 5.100e+05 0.00e+00 a 0 HB2.12 HD2.12 >> 57 0.796 2.701 1 T 8.233e+05 0.00e+00 a 0 HB3.12 HD3.12 >> 58 0.588 2.701 1 T 1.678e+06 0.00e+00 a 0 HG2.12 HD3.12 >> 59 0.455 2.706 1 T 1.508e+06 0.00e+00 a 0 HG3.12 HD3.12 >> 60 0.610 1.264 1 T 3.893e+06 0.00e+00 a 0 HG2.12 HB2.12 >> 61 0.460 1.264 1 T -3.339e+06 0.00e+00 a 0 - - >> 62 0.606 0.795 1 T 1.800e+07 0.00e+00 a 0 HG2.12 HB3.12 >> 63 0.455 0.795 1 T -2.256e+05 0.00e+00 a 0 HG3.12 HB3.12 >> 64 0.460 0.596 1 T 4.036e+07 0.00e+00 a 0 HG3.12 HG2.12 >> 65 8.147 0.756 1 T 8.918e+05 0.00e+00 a 0 H.5 QD1.5 >> 66 8.147 0.968 1 T 6.283e+05 0.00e+00 a 0 H.5 HG13.5 >> 67 8.147 1.370 1 T 1.238e+06 0.00e+00 a 0 H.5 HG12.5 >> 68 8.147 1.702 1 T 4.959e+06 0.00e+00 a 0 H.5 HB.5 >> 69 8.143 4.209 1 T 1.667e+06 0.00e+00 a 0 H.5 HA.5 >> 70 8.533 5.152 1 T 2.655e+06 0.00e+00 a 0 H.1 HA.1 >> 71 8.535 3.030 1 T 7.152e+06 0.00e+00 a 0 H.1 HB2.1 >> 72 8.535 2.809 1 T 1.834e+06 0.00e+00 a 0 H.1 HB3.1 >> 73 8.535 4.174 1 T 1.595e+07 0.00e+00 a 0 H.1 HA.14 >> 74 3.025 5.159 1 T 1.834e+06 0.00e+00 a 0 HB2.1 HA.1 >> 75 2.799 5.157 1 T 4.931e+06 0.00e+00 a 0 HB3.1 HA.1 >> 76 4.167 5.149 1 T 9.823e+05 0.00e+00 a 0 - - >> 77 2.807 3.030 1 T 7.039e+07 0.00e+00 a 0 HB3.1 HB2.1 >> 78 8.537 1.761 1 T 1.030e+06 0.00e+00 a 0 H.1 HB2.14 >> 79 8.540 1.650 1 T 7.585e+05 0.00e+00 a 0 H.1 HB3.14 >> 81 8.540 1.491 1 T 7.768e+05 0.00e+00 a 0 H.1 HG3.14 >> 82 8.579 4.413 1 T 1.973e+06 0.00e+00 a 0 H.2 HB.2 >> 83 8.579 4.270 1 T 3.405e+06 0.00e+00 a 0 H.2 HA.2 >> 84 8.584 1.309 1 T 5.685e+06 0.00e+00 a 0 H.2 QG2.2 >> 85 8.579 5.153 1 T 1.691e+07 0.00e+00 a 0 H.2 HA.1 >> 86 8.581 3.036 1 T 6.680e+05 0.00e+00 a 0 H.2 HB2.1 >> 87 8.579 2.800 1 T 3.627e+06 0.00e+00 a 0 H.2 HB3.1 >> 88 8.394 4.442 1 T 7.017e+06 0.00e+00 a 0 H.3 HA.3 >> 89 8.394 4.411 1 T 7.721e+06 0.00e+00 a 0 H.3 HB.2 >> 90 8.389 4.268 1 T 1.434e+07 0.00e+00 a 0 H.3 HA.2 >> 91 8.393 1.301 1 T 8.773e+06 0.00e+00 a 0 H.3 QB.3 >> 92 8.394 1.314 1 T 8.840e+06 0.00e+00 a 0 H.3 QG2.2 >> 93 4.263 4.411 1 T 6.706e+06 0.00e+00 a 0 HA.2 HB.2 >> 94 1.308 4.274 1 T 5.798e+06 0.00e+00 a 0 QG2.2 HA.2 >> 95 1.315 4.405 1 T 1.202e+07 0.00e+00 a 0 QG2.2 HB.2 >> 96 1.297 4.451 1 T 9.031e+06 0.00e+00 a 0 QB.3 HA.3 >> 97 7.343 4.444 1 T 4.665e+06 0.00e+00 a 0 H.4 HA.3 >> 98 7.346 1.305 1 T 1.209e+06 0.00e+00 a 0 H.4 QB.3 >> 99 2.369 5.013 1 T 4.846e+06 0.00e+00 a 0 HB2.6 HA.6 >> 100 1.945 5.013 1 T 2.537e+06 0.00e+00 a 0 HB3.6 HA.6 >> 101 1.874 5.013 1 T 7.476e+05 0.00e+00 a 0 HG2.6 HA.6 >> 102 1.765 5.010 1 T 6.352e+05 0.00e+00 a 0 HG3.6 HA.6 >> 103 2.380 3.535 1 T 6.635e+05 0.00e+00 a 0 HB2.6 HD2.6 >> 104 2.376 3.436 1 T 1.297e+06 0.00e+00 a 0 HB2.6 HD3.6 >> 105 1.941 3.538 1 T 9.843e+05 0.00e+00 a 0 HB3.6 HD2.6 >> 106 1.945 3.439 1 T 7.061e+05 0.00e+00 a 0 HB3.6 HD3.6 >> 107 1.864 3.432 1 T 5.833e+06 0.00e+00 a 0 HG2.6 HD3.6 >> 108 1.768 3.436 1 T 3.555e+06 0.00e+00 a 0 HG3.6 HD3.6 >> 109 1.871 3.535 1 T 3.427e+06 0.00e+00 a 0 HG2.6 HD2.6 >> 110 1.754 3.531 1 T 3.459e+06 0.00e+00 a 0 HG3.6 HD2.6 >> 111 3.441 3.538 1 T 6.450e+07 0.00e+00 a 0 HD3.6 HD2.6 >> 112 3.728 4.182 1 T 2.347e+06 0.00e+00 a 0 HD2.7 HA.7 >> 113 3.618 4.178 1 T 1.045e+06 0.00e+00 a 0 HD3.7 HA.7 >> 114 2.352 4.178 1 T 4.608e+06 0.00e+00 a 0 HB2.7 HA.7 >> 115 2.033 4.185 1 T 1.011e+06 0.00e+00 a 0 HG2.7 HA.7 >> 116 1.779 4.178 1 T 4.628e+06 0.00e+00 a 0 HB3.7 HA.7 >> 117 1.782 3.733 1 T 7.638e+05 0.00e+00 a 0 HB3.7 HD2.7 >> 118 1.782 3.616 1 T 1.616e+06 0.00e+00 a 0 HB3.7 HD3.7 >> 119 2.037 3.612 1 T 4.637e+06 0.00e+00 a 0 HG2.7 HD3.7 >> 120 2.037 3.729 1 T 5.944e+06 0.00e+00 a 0 HG2.7 HD2.7 >> 121 2.355 3.729 1 T 1.526e+06 0.00e+00 a 0 HB2.7 HD2.7 >> 122 2.362 3.620 1 T 1.782e+06 0.00e+00 a 0 HB2.7 HD3.7 >> 123 3.537 5.010 1 T 3.273e+05 0.00e+00 a 0 HD2.6 HA.6 >> 124 3.445 5.020 1 T 5.772e+05 0.00e+00 a 0 HD3.6 HA.6 >> 125 3.728 5.013 1 T 9.933e+06 0.00e+00 a 0 HD2.7 HA.6 >> 126 3.618 5.017 1 T 6.878e+06 0.00e+00 a 0 HD3.7 HA.6 >> 127 3.614 3.743 1 T 4.797e+07 0.00e+00 a 0 HD3.7 HD2.7 >> 128 7.834 1.848 1 T 4.613e+06 0.00e+00 a 0 H.8 HB.8 >> 129 7.834 1.350 1 T 1.769e+06 0.00e+00 a 0 H.8 HG12.8 >> 130 7.837 1.042 1 T 1.361e+06 0.00e+00 a 0 H.8 HG13.8 >> 131 7.837 0.685 1 T 9.491e+05 0.00e+00 a 0 H.8 QD1.8 >> 132 7.834 4.194 1 T 9.820e+06 0.00e+00 a 0 H.8 HA.8 >> 133 1.852 4.194 1 T 2.177e+06 0.00e+00 a 0 HB.8 HA.8 >> 134 1.042 4.187 1 T 1.556e+06 0.00e+00 a 0 HG13.8 HA.8 >> 135 0.682 4.190 1 T 4.632e+06 0.00e+00 a 0 QD1.8 HA.8 >> 136 1.338 4.192 1 T 1.741e+06 0.00e+00 a 0 HG12.8 HA.8 >> 137 7.832 4.177 1 T 1.294e+07 0.00e+00 a 0 H.8 HA.7 >> 138 7.838 1.779 1 T 1.178e+06 0.00e+00 a 0 H.8 HB3.7 >> 139 7.838 2.357 1 T 7.911e+05 0.00e+00 a 0 H.8 HB2.7 >> 140 8.772 0.688 1 T 2.426e+06 0.00e+00 a 0 H.9 QD1.8 >> 141 8.769 1.041 1 T 2.623e+05 0.00e+00 a 0 H.9 HG13.8 >> 142 8.772 1.354 1 T 2.079e+05 0.00e+00 a 0 H.9 HG12.8 >> 143 8.769 1.845 1 T 4.716e+05 0.00e+00 a 0 H.9 HB.8 >> 144 8.769 4.194 1 T 1.832e+07 0.00e+00 a 0 H.9 HA.8 >> 145 8.772 2.877 1 T 6.244e+06 0.00e+00 a 0 H.9 HB3.9 >> 146 8.772 4.934 1 T 1.771e+06 0.00e+00 a 0 H.9 HA.9 >> 147 2.873 4.937 1 T 8.431e+06 0.00e+00 a 0 HB3.9 HA.9 >> 149 8.668 4.745 1 T 6.530e+04 0.00e+00 a 0 H.10 HA.10 >> 150 8.668 2.992 1 T 4.547e+06 0.00e+00 a 0 H.10 HB3.10 >> 151 8.665 3.148 1 T 2.382e+06 0.00e+00 a 0 H.10 HB2.10 >> 152 7.082 3.151 1 T 9.477e+05 0.00e+00 a 0 HD2.10 HB2.10 >> 153 7.079 2.990 1 T 1.606e+06 0.00e+00 a 0 HD2.10 HB3.10 >> 154 8.662 4.934 1 T 1.455e+07 0.00e+00 a 0 H.10 HA.9 >> 155 8.665 2.880 1 T 4.783e+06 0.00e+00 a 0 H.10 HB3.9 >> 156 3.141 4.748 1 T 1.722e+06 0.00e+00 a 0 HB2.10 HA.10 >> 157 2.992 4.748 1 T 1.281e+06 0.00e+00 a 0 HB3.10 HA.10 >> 158 3.003 3.148 1 T 7.998e+07 0.00e+00 a 0 HB3.10 HB2.10 >> 159 5.156 4.937 1 T 7.405e+06 0.00e+00 a 0 HA.1 HA.9 >> 160 4.930 5.154 1 T 1.491e+06 0.00e+00 a 0 HA.9 HA.1 >> 162 5.009 3.732 1 T 4.034e+06 0.00e+00 a 0 HA.6 HD2.7 >> 163 5.007 3.616 1 T 2.086e+06 0.00e+00 a 0 HA.6 HD3.7 >> 164 8.457 4.322 1 T 3.779e+06 0.00e+00 a 0 H.11 HA.11 >> 165 8.460 2.998 1 T 8.847e+06 0.00e+00 a 0 H.11 HB2.11 >> 166 8.457 2.886 1 T 6.223e+06 0.00e+00 a 0 H.11 HB3.11 >> 167 8.460 4.737 1 T 8.252e+06 0.00e+00 a 0 H.11 HA.10 >> 168 8.463 3.154 1 T 1.139e+06 0.00e+00 a 0 H.11 HB2.10 >> 169 8.457 2.984 1 T 1.934e+06 0.00e+00 a 0 H.11 HB3.10 #6.934e+06 >> 170 7.255 3.001 1 T 5.435e+05 0.00e+00 a 0 QE.11 HB2.11 >> 171 7.252 2.883 1 T 9.787e+05 0.00e+00 a 0 QE.11 HB3.11 >> 172 7.119 2.877 1 T 7.272e+06 0.00e+00 a 0 QD.11 HB3.11 >> 173 7.117 2.996 1 T 5.677e+06 0.00e+00 a 0 QD.11 HB2.11 >> 174 7.252 4.316 1 T 7.092e+05 0.00e+00 a 0 QE.11 HA.11 >> 175 7.117 4.316 1 T 5.312e+06 0.00e+00 a 0 QD.11 HA.11 >> 176 7.249 7.120 1 T 6.402e+07 0.00e+00 a 0 QE.11 QD.11 >> 177 2.995 4.318 1 T 8.700e+06 0.00e+00 a 0 HB2.11 HA.11 >> 178 2.873 4.318 1 T -6.795e+05 0.00e+00 a 0 HB3.11 HA.11 >> 179 2.887 3.000 1 T 1.010e+08 0.00e+00 a 0 HB3.11 HB2.11 >> 180 7.840 4.316 1 T 1.221e+07 0.00e+00 a 0 H.12 HA.11 >> 181 7.645 4.308 1 T 4.481e+05 0.00e+00 a 0 HE3.13 HA.11 >> 182 7.843 2.875 1 T 1.037e+06 0.00e+00 a 0 H.12 HB3.11 >> 183 7.837 2.999 1 T 9.030e+05 0.00e+00 a 0 H.12 HB2.11 >> 184 7.346 2.361 1 T 4.194e+05 0.00e+00 a 0 H.4 HB2.7 >> 185 7.343 4.178 1 T 1.860e+06 0.00e+00 a 0 H.4 HA.7 >> 186 8.576 2.358 1 T 2.618e+05 0.00e+00 a 0 H.2 HB2.7 >> 187 7.086 1.653 1 T 6.134e+05 0.00e+00 a 0 HD2.10 HB3.14 >> 188 7.084 1.758 1 T 3.631e+05 0.00e+00 a 0 HD2.10 HB2.14 >> 189 7.909 3.255 1 T 5.205e+06 0.00e+00 a 0 H.13 HB3.13 >> 190 7.911 3.344 1 T 2.122e+06 0.00e+00 a 0 H.13 HB2.13 >> 191 7.914 3.002 1 T 1.889e+05 0.00e+00 a 0 H.13 HB2.11 >> 192 7.909 2.885 1 T 6.995e+05 0.00e+00 a 0 H.13 HB3.11 >> 193 7.407 7.163 1 T 5.047e+06 0.00e+00 a 0 HZ2.13 HH2.13 >> 194 7.163 7.084 1 T -3.020e+06 0.00e+00 a 0 HH2.13 HZ3.13 >> 195 7.642 7.087 1 T -2.543e+06 0.00e+00 a 0 HE3.13 HZ3.13 >> 196 8.579 7.839 1 T 2.779e+06 0.00e+00 a 0 H.2 H.8 >> 197 8.394 7.346 1 T 1.838e+06 0.00e+00 a 0 H.3 H.4 >> 198 8.772 7.835 1 T 4.213e+05 0.00e+00 a 0 H.9 H.8 >> 199 8.536 8.186 1 T 3.727e+05 0.00e+00 a 0 H.1 H.14 >> 201 8.462 7.841 1 T 3.424e+05 0.00e+00 a 0 H.11 H.12 >> 206 8.670 3.257 1 T 4.675e+05 0.00e+00 a 0 H.10 HB3.13 >> 207 8.672 3.341 1 T 2.030e+05 0.00e+00 a 0 H.10 HB2.13 >> 208 7.912 4.314 1 T 7.088e+05 0.00e+00 a 0 H.13 HA.11 >> 209 8.578 4.935 1 T 1.373e+06 0.00e+00 a 0 H.2 HA.9 >> 210 8.533 4.939 1 T 3.277e+05 0.00e+00 a 0 H.1 HA.9 >> 211 8.666 5.155 1 T 7.789e+05 0.00e+00 a 0 H.10 HA.1 >> 212 8.580 1.845 1 T 8.060e+05 0.00e+00 a 0 H.2 HB.8 >> 213 8.576 0.690 1 T 3.370e+05 0.00e+00 a 0 H.2 QD1.8 >> 214 8.668 1.649 1 T 5.185e+05 0.00e+00 a 0 H.10 HB3.14 >> 215 8.662 1.752 1 T 2.339e+05 0.00e+00 a 0 H.10 HB2.14 >> 216 7.918 1.267 1 T 7.043e+05 0.00e+00 a 0 H.13 HB2.12 >> 217 7.912 0.800 1 T 7.305e+05 0.00e+00 a 0 H.13 HB3.12 >> 218 7.914 0.610 1 T 2.841e+05 0.00e+00 a 0 H.13 HG2.12 >> 219 7.905 0.459 1 T 2.097e+05 0.00e+00 a 0 H.13 HG3.12 >> 221 2.034 5.011 1 T 5.470e+05 0.00e+00 a 0 HG3.7 HA.6 >> 222 1.943 4.202 1 T 5.120e+05 0.00e+00 a 0 - HA.5 >> 223 1.943 3.618 1 T 2.811e+06 0.00e+00 a 0 HB3.6 HD3.7 >> 224 1.939 3.728 1 T 6.911e+05 0.00e+00 a 0 HB3.6 HD2.7 >> 225 5.008 4.212 1 T 4.710e+06 0.00e+00 a 0 - - >> 227 4.206 5.012 1 T 1.276e+07 0.00e+00 a 0 HA.5 HA.6 >> 228 3.147 3.259 1 T 8.074e+06 0.00e+00 a 0 HB2.10 HB3.13 >> 230 3.003 3.253 1 T 2.230e+06 0.00e+00 a 0 HB3.10 HB3.13 >> 231 8.174 4.738 1 T 3.681e+05 0.00e+00 a 0 H.14 - >> 232 8.660 7.912 1 T 1.377e+05 0.00e+00 a 0 H.10 H.13 >>; >> >> 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 . . C 13 CA . . 100.00 ppm . . . 4.76 . . 30380 1 >> 2 . . N 15 HN . . 35.00 ppm . . . 4.76 . . 30380 1 >> 2 . . H 1 H . . 11.9705 ppm . . . 4.76 . . 30380 1 >> >> stop_ >> >>save_ >> ; save_