data_30412 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone cyclised conotoxin Vc1.1 mutant - D11A, E14A ; _BMRB_accession_number 30412 _BMRB_flat_file_name bmr30412.str _Entry_type original _Submission_date 2018-02-21 _Accession_date 2018-02-21 _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 Clark R. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 100 "13C chemical shifts" 42 "15N chemical shifts" 20 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-05-17 original BMRB . stop_ _Original_release_date 2018-05-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure-activity studies reveal the molecular basis for GABAB-receptor mediated inhibition of high voltage-activated calcium channels by alpha-conotoxin Vc1.1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29746088 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sadeghi M. . . 2 Carstens B. B. . 3 Callaghan B. P. . 4 Daniel J. T. . 5 Tae H. . . 6 O'Donnell T. . . 7 Castro J. . . 8 Brierley S. M. . 9 Adams D. J. . 10 Craik D. J. . 11 Clark R. J. . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_volume 13 _Journal_issue 6 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1577 _Page_last 1587 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Alpha-conotoxin Vc1A' _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 2082.326 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; GCCSDPRCNYAHPAICGGAA GG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 CYS 4 SER 5 ASP 6 PRO 7 ARG 8 CYS 9 ASN 10 TYR 11 ALA 12 HIS 13 PRO 14 ALA 15 ILE 16 CYS 17 GLY 18 GLY 19 ALA 20 ALA 21 GLY 22 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Queen Victoria cone' 319920 Eukaryota Metazoa Conus victoriae 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 '2 mg/mL NA cVc1.1[D11A,E14A], 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mg/mL '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 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 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_ ######################### # 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-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 3.5 0.5 pH pressure 1 . atm temperature 280 . 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 C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY H H 8.691 0.009 1 2 1 1 GLY HA2 H 3.793 0.016 1 3 1 1 GLY HA3 H 3.928 0.017 1 4 1 1 GLY CA C 48.895 0.000 1 5 1 1 GLY N N 108.674 0.000 1 6 2 2 CYS H H 8.834 0.006 1 7 2 2 CYS HA H 4.591 0.003 1 8 2 2 CYS HB2 H 3.219 0.014 1 9 2 2 CYS HB3 H 2.728 0.018 1 10 2 2 CYS CA C 60.456 0.000 1 11 2 2 CYS CB C 44.324 0.021 1 12 2 2 CYS N N 122.061 0.000 1 13 3 3 CYS H H 8.248 0.012 1 14 3 3 CYS HA H 4.334 0.011 1 15 3 3 CYS HB2 H 2.815 0.000 1 16 3 3 CYS HB3 H 3.269 0.000 1 17 3 3 CYS CA C 58.824 0.000 1 18 3 3 CYS CB C 43.750 0.041 1 19 3 3 CYS N N 113.233 0.000 1 20 4 4 SER H H 7.853 0.010 1 21 4 4 SER HA H 4.432 0.017 1 22 4 4 SER HB2 H 3.968 0.014 2 23 4 4 SER HB3 H 3.968 0.014 2 24 4 4 SER CA C 63.026 0.000 1 25 4 4 SER CB C 66.356 0.000 1 26 4 4 SER N N 114.775 0.000 1 27 5 5 ASP H H 7.920 0.012 1 28 5 5 ASP HA H 5.203 0.002 1 29 5 5 ASP HB2 H 3.181 0.002 1 30 5 5 ASP HB3 H 2.701 0.002 1 31 5 5 ASP CA C 52.438 0.000 1 32 5 5 ASP CB C 43.812 0.000 1 33 5 5 ASP N N 124.075 0.000 1 34 6 6 PRO HA H 4.263 0.008 1 35 6 6 PRO HB2 H 2.371 0.017 1 36 6 6 PRO HB3 H 1.988 0.013 1 37 6 6 PRO HG2 H 2.058 0.014 1 38 6 6 PRO HG3 H 2.110 0.001 1 39 6 6 PRO HD2 H 3.922 0.014 1 40 6 6 PRO HD3 H 4.076 0.005 1 41 6 6 PRO CA C 68.479 0.000 1 42 6 6 PRO CB C 34.988 0.000 1 43 6 6 PRO CG C 30.152 0.015 1 44 7 7 ARG H H 7.984 0.002 1 45 7 7 ARG HA H 4.147 0.013 1 46 7 7 ARG HB2 H 1.893 0.005 2 47 7 7 ARG HB3 H 1.893 0.005 2 48 7 7 ARG HG2 H 1.734 0.010 1 49 7 7 ARG HG3 H 1.645 0.011 1 50 7 7 ARG HD2 H 3.203 0.003 2 51 7 7 ARG HD3 H 3.203 0.003 2 52 7 7 ARG HE H 7.397 0.002 1 53 7 7 ARG CA C 61.231 0.000 1 54 7 7 ARG CB C 32.315 0.000 1 55 7 7 ARG CG C 29.918 0.009 1 56 7 7 ARG N N 115.845 0.000 1 57 8 8 CYS H H 8.094 0.002 1 58 8 8 CYS HA H 4.409 0.004 1 59 8 8 CYS HB2 H 3.259 0.003 1 60 8 8 CYS HB3 H 4.235 0.007 1 61 8 8 CYS CA C 61.999 0.000 1 62 8 8 CYS CB C 43.762 0.000 1 63 8 8 CYS N N 121.386 0.000 1 64 9 9 ASN H H 9.021 0.002 1 65 9 9 ASN HA H 4.349 0.023 1 66 9 9 ASN HB2 H 2.858 0.008 2 67 9 9 ASN HB3 H 2.858 0.008 2 68 9 9 ASN HD21 H 7.997 0.000 1 69 9 9 ASN HD22 H 6.956 0.010 1 70 9 9 ASN CA C 59.119 0.000 1 71 9 9 ASN CB C 41.634 0.000 1 72 9 9 ASN N N 121.717 0.000 1 73 9 9 ASN ND2 N 114.114 0.000 1 74 10 10 TYR H H 7.902 0.001 1 75 10 10 TYR HA H 4.155 0.001 1 76 10 10 TYR HB2 H 3.190 0.007 1 77 10 10 TYR HB3 H 3.010 0.015 1 78 10 10 TYR HD1 H 7.100 0.001 3 79 10 10 TYR HD2 H 7.100 0.001 3 80 10 10 TYR HE1 H 6.796 0.001 3 81 10 10 TYR HE2 H 6.796 0.001 3 82 10 10 TYR CA C 62.635 0.000 1 83 10 10 TYR CB C 40.929 0.000 1 84 10 10 TYR N N 117.485 0.000 1 85 11 11 ALA H H 7.398 0.010 1 86 11 11 ALA HA H 4.103 0.017 1 87 11 11 ALA HB H 1.312 0.018 1 88 11 11 ALA CA C 55.023 0.000 1 89 11 11 ALA CB C 21.795 0.000 1 90 11 11 ALA N N 117.934 0.000 1 91 12 12 HIS H H 7.840 0.009 1 92 12 12 HIS HA H 5.060 0.013 1 93 12 12 HIS HB2 H 3.051 0.019 1 94 12 12 HIS HB3 H 3.248 0.003 1 95 12 12 HIS HD2 H 7.463 0.004 1 96 12 12 HIS CA C 56.575 0.000 1 97 12 12 HIS CB C 31.278 0.000 1 98 12 12 HIS N N 115.860 0.000 1 99 13 13 PRO HA H 4.475 0.012 1 100 13 13 PRO HB2 H 2.274 0.019 1 101 13 13 PRO HB3 H 1.957 0.015 1 102 13 13 PRO HG2 H 1.949 0.017 2 103 13 13 PRO HG3 H 1.949 0.017 2 104 13 13 PRO HD2 H 3.384 0.003 1 105 13 13 PRO HD3 H 3.473 0.019 1 106 13 13 PRO CA C 67.477 0.000 1 107 13 13 PRO CB C 34.036 0.000 1 108 13 13 PRO CG C 30.001 0.000 1 109 14 14 ALA H H 8.413 0.009 1 110 14 14 ALA HA H 4.242 0.021 1 111 14 14 ALA HB H 1.440 0.018 1 112 14 14 ALA CB C 21.229 0.000 1 113 14 14 ALA N N 120.577 0.000 1 114 15 15 ILE H H 7.469 0.012 1 115 15 15 ILE HA H 4.241 0.013 1 116 15 15 ILE HB H 1.989 0.017 1 117 15 15 ILE HG12 H 1.201 0.018 1 118 15 15 ILE HG13 H 1.624 0.016 1 119 15 15 ILE HG2 H 0.874 0.008 1 120 15 15 ILE HD1 H 0.800 0.018 1 121 15 15 ILE CA C 56.821 0.000 1 122 15 15 ILE CB C 41.451 0.000 1 123 15 15 ILE CG1 C 30.255 0.032 1 124 15 15 ILE CG2 C 15.495 0.000 1 125 15 15 ILE CD1 C 15.558 0.000 1 126 15 15 ILE N N 114.104 0.000 1 127 16 16 CYS H H 8.021 0.011 1 128 16 16 CYS HA H 4.988 0.005 1 129 16 16 CYS HB2 H 3.299 0.015 1 130 16 16 CYS HB3 H 2.738 0.015 1 131 16 16 CYS CA C 56.894 0.000 1 132 16 16 CYS CB C 40.918 0.017 1 133 16 16 CYS N N 118.406 0.000 1 134 17 17 GLY H H 8.357 0.009 1 135 17 17 GLY HA2 H 3.864 0.018 1 136 17 17 GLY HA3 H 4.067 0.020 1 137 17 17 GLY CA C 48.688 0.000 1 138 17 17 GLY N N 110.624 0.000 1 139 18 18 GLY H H 8.446 0.012 1 140 18 18 GLY HA2 H 4.007 0.005 1 141 18 18 GLY HA3 H 3.846 0.001 1 142 18 18 GLY N N 110.034 0.000 1 143 19 19 ALA H H 8.213 0.015 1 144 19 19 ALA HA H 4.368 0.013 1 145 19 19 ALA HB H 1.396 0.022 1 146 19 19 ALA CA C 54.764 0.000 1 147 19 19 ALA CB C 21.931 0.000 1 148 19 19 ALA N N 124.137 0.000 1 149 20 20 ALA H H 8.185 0.012 1 150 20 20 ALA HA H 4.289 0.015 1 151 20 20 ALA HB H 1.388 0.015 1 152 20 20 ALA CA C 55.101 0.000 1 153 20 20 ALA CB C 21.917 0.000 1 154 20 20 ALA N N 122.795 0.000 1 155 21 21 GLY H H 8.140 0.015 1 156 21 21 GLY HA2 H 4.012 0.022 1 157 21 21 GLY HA3 H 3.855 0.000 1 158 21 21 GLY CA C 47.552 0.000 1 159 21 21 GLY N N 107.752 0.000 1 160 22 22 GLY H H 8.312 0.001 1 161 22 22 GLY HA2 H 4.116 0.016 1 162 22 22 GLY HA3 H 3.928 0.014 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H TOCSY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 30412 >> _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 TOCSY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 H >># INAME 2 h >># CYANAFORMAT Hh >> 1 5.205 7.915 1 T 1.200e+07 0.00e+00 a 0 44 42 0 >> 2 2.697 7.917 1 T 1.488e+07 0.00e+00 a 0 47 42 0 >> 3 3.182 7.918 1 T 2.976e+07 0.00e+00 a 0 46 42 0 >> 4 5.061 7.840 1 T 1.303e+07 0.00e+00 a 0 159 157 0 >> 7 4.260 7.980 1 T 5.912e+06 0.00e+00 a 0 56 70 0 >> 8 4.138 7.982 1 T 1.518e+07 0.00e+00 a 0 72 70 0 >> 9 4.470 8.411 1 T 2.186e+07 0.00e+00 a 0 176 190 0 >> 10 4.227 8.411 1 T 2.307e+07 0.00e+00 a 0 192 190 0 >> 11 1.429 8.411 1 T 4.542e+07 0.00e+00 a 0 193 190 0 >> 12 4.234 7.466 1 T 1.535e+07 0.00e+00 a 0 202 200 0 >> 13 4.234 8.016 1 T 1.179e+07 0.00e+00 a 0 202 221 0 >> 14 4.993 8.021 1 T 5.694e+06 0.00e+00 a 0 223 221 0 >> 15 4.985 8.355 1 T 9.474e+06 0.00e+00 a 0 223 232 0 >> 16 3.852 8.353 1 T 3.046e+07 0.00e+00 a 0 235 232 0 >> 17 4.053 8.354 1 T 2.462e+07 0.00e+00 a 0 234 232 0 >> 18 4.427 7.851 1 T 1.558e+07 0.00e+00 a 0 33 31 0 >> 19 4.420 7.912 1 T 7.210e+06 0.00e+00 a 0 33 42 0 >> 20 3.962 7.849 1 T 2.655e+07 0.00e+00 a 0 37 31 0 >> 21 4.327 8.246 1 T 1.819e+07 0.00e+00 a 0 22 20 0 >> 22 3.269 8.246 1 T 1.283e+07 0.00e+00 a 0 25 20 0 >> 23 2.814 8.246 1 T 3.069e+07 0.00e+00 a 0 24 20 0 >> 24 4.590 8.246 1 T 8.827e+06 0.00e+00 a 0 11 20 0 >> 25 4.588 8.834 1 T 1.596e+07 0.00e+00 a 0 11 9 0 >> 26 3.211 8.834 1 T 2.833e+07 0.00e+00 a 0 13 9 0 >> 27 2.722 8.834 1 T 2.701e+07 0.00e+00 a 0 14 9 0 >> 28 3.787 8.829 1 T 1.412e+07 0.00e+00 a 0 5 9 0 >> 29 3.922 8.832 1 T 3.379e+07 0.00e+00 a 0 4 9 0 >> 30 3.783 8.687 1 T 3.186e+07 0.00e+00 a 0 5 2 0 >> 31 3.918 8.691 1 T 5.148e+07 0.00e+00 a 0 4 2 0 >> 32 4.107 8.688 1 T 2.266e+07 0.00e+00 a 0 276 2 0 >> 33 4.109 8.313 1 T 3.163e+07 0.00e+00 a 0 276 273 0 >> 34 4.099 7.390 1 T 1.217e+07 0.00e+00 a 0 149 147 0 >> 35 1.305 7.393 1 T 2.395e+07 0.00e+00 a 0 150 147 0 >> 36 4.091 7.837 1 T 9.257e+06 0.00e+00 a 0 149 157 0 >> 37 4.156 7.903 1 T 2.332e+07 0.00e+00 a 0 125 123 0 >> 38 3.005 7.900 1 T 3.126e+07 0.00e+00 a 0 128 123 0 >> 39 3.185 7.903 1 T 5.232e+07 0.00e+00 a 0 127 123 0 >> 40 4.410 8.094 1 T 1.840e+07 0.00e+00 a 0 99 97 0 >> 41 4.372 9.020 1 T 1.491e+07 0.00e+00 a 0 110 108 0 >> 42 4.234 9.020 1 T 1.107e+07 0.00e+00 a 0 102 108 0 >> 43 3.258 9.022 1 T 4.511e+06 0.00e+00 a 0 101 108 0 >> 45 3.996 8.133 1 T 2.790e+07 0.00e+00 a 0 269 266 0 >> 46 4.282 8.133 1 T 2.535e+07 0.00e+00 a 0 258 266 0 >> 47 4.281 8.179 1 T 1.237e+07 0.00e+00 a 0 258 256 0 >> 48 1.377 8.179 1 T 2.520e+07 0.00e+00 a 0 259 256 0 >> 49 1.380 8.212 1 T 2.584e+07 0.00e+00 a 0 249 246 0 >> 50 4.362 8.183 1 T 2.064e+07 0.00e+00 a 0 248 256 0 >> 51 4.360 8.213 1 T 1.778e+07 0.00e+00 a 0 248 246 0 >> 52 4.002 8.212 1 T 1.278e+07 0.00e+00 a 0 242 246 0 >> 53 3.846 8.212 1 T 1.885e+07 0.00e+00 a 0 241 246 0 >> 54 4.014 8.437 1 T 1.846e+07 0.00e+00 a 0 242 239 0 >> 55 3.846 8.442 1 T 2.288e+07 0.00e+00 a 0 241 239 0 >> 56 2.861 9.022 1 T 4.693e+07 0.00e+00 a 0 114 108 0 >> 58 2.854 7.900 1 T 3.789e+07 0.00e+00 a 0 114 123 0 >> 60 3.203 7.400 1 T 1.093e+07 0.00e+00 a 0 84 86 0 >> 61 3.206 7.987 1 T 5.424e+06 0.00e+00 a 0 84 70 0 >> 62 2.730 8.017 1 T 1.874e+07 0.00e+00 a 0 226 221 0 >> 63 3.302 8.020 1 T 9.051e+06 0.00e+00 a 0 225 221 0 >> 64 3.258 8.092 1 T 2.840e+07 0.00e+00 a 0 101 97 0 >> 65 3.198 8.093 1 T 1.170e+07 0.00e+00 a 0 84 97 0 >> 66 3.213 8.244 1 T 1.308e+07 0.00e+00 a 0 13 20 0 >> 67 2.728 8.244 1 T 2.559e+07 0.00e+00 a 0 14 20 0 >> 68 3.041 7.835 1 T 1.336e+07 0.00e+00 a 0 161 157 0 >> 69 3.251 7.837 1 T 7.847e+06 0.00e+00 a 0 162 157 0 >> 70 1.892 7.985 1 T 3.660e+07 0.00e+00 a 0 76 70 0 >> 71 1.640 7.985 1 T 4.957e+06 0.00e+00 a 0 79 70 0 >> 72 1.726 7.983 1 T 1.358e+07 0.00e+00 a 0 78 70 0 >> 73 1.888 8.093 1 T 1.804e+07 0.00e+00 a 0 76 97 0 >> 74 1.890 7.398 1 T 8.035e+06 0.00e+00 a 0 76 86 0 >> 75 1.639 7.397 1 T 2.145e+06 0.00e+00 a 0 79 86 0 >> 76 1.730 7.399 1 T 3.208e+06 0.00e+00 a 0 78 86 0 >> 77 0.784 7.460 1 T 1.304e+07 0.00e+00 a 0 214 200 0 >> 78 1.179 7.464 1 T 1.299e+07 0.00e+00 a 0 211 200 0 >> 79 1.971 7.463 1 T 1.426e+07 0.00e+00 a 0 204 200 0 >> 81 1.601 7.464 1 T 9.197e+06 0.00e+00 a 0 212 200 0 >> 82 3.041 7.463 1 T 1.554e+07 0.00e+00 a 0 161 170 0 >> 83 3.248 7.460 1 T 2.423e+07 0.00e+00 a 0 162 170 0 >> 84 3.004 7.393 1 T 8.741e+06 0.00e+00 a 0 128 86 0 >> 85 4.402 7.460 1 T 8.194e+06 0.00e+00 a 0 99 170 0 >> 86 3.005 7.099 1 T 2.753e+07 0.00e+00 a 0 128 130 0 >> 87 3.191 7.100 1 T 2.404e+07 0.00e+00 a 0 127 130 0 >> 88 3.004 6.797 1 T 6.244e+06 0.00e+00 a 0 128 131 0 >> 89 3.186 6.795 1 T 5.536e+06 0.00e+00 a 0 127 131 0 >> 90 2.856 6.951 1 T 1.649e+07 0.00e+00 a 0 114 119 0 >> 91 2.855 7.996 1 T 2.225e+07 0.00e+00 a 0 114 118 0 >> 92 4.154 7.101 1 T 1.826e+07 0.00e+00 a 0 125 130 0 >> 93 7.903 9.021 1 T 1.174e+07 0.00e+00 a 0 123 108 0 >> 94 8.096 9.021 1 T 2.349e+07 0.00e+00 a 0 97 108 0 >> 95 8.245 8.831 1 T 2.022e+07 0.00e+00 a 0 20 9 0 >> 96 8.194 8.445 1 T 9.501e+06 0.00e+00 a 0 246 239 0 >> 97 7.465 8.409 1 T 2.147e+07 0.00e+00 a 0 200 190 0 >> 98 8.017 8.355 1 T 1.276e+07 0.00e+00 a 0 221 232 0 >> 99 7.852 8.244 1 T 2.095e+07 0.00e+00 a 0 31 20 0 >> 101 7.467 8.017 1 T 1.964e+07 0.00e+00 a 0 200 221 0 >> 102 7.398 7.836 1 T 1.749e+07 0.00e+00 a 0 147 157 0 >> 103 7.393 7.900 1 T 1.516e+07 0.00e+00 a 0 147 123 0 >> 104 5.202 4.070 1 T 3.897e+07 0.00e+00 a 0 44 66 0 >> 105 5.204 3.915 1 T 2.593e+07 0.00e+00 a 0 44 65 0 >> 106 5.054 3.471 1 T 2.307e+07 0.00e+00 a 0 159 186 0 >> 107 5.052 3.385 1 T 1.407e+07 0.00e+00 a 0 159 185 0 >> 110 4.261 2.359 1 T 2.136e+07 0.00e+00 a 0 56 58 0 >> 112 4.259 1.979 1 T 1.160e+07 0.00e+00 a 0 56 59 0 >> 113 4.261 2.048 1 T 5.804e+06 0.00e+00 a 0 56 62 0 >> 114 4.256 2.111 1 T 5.554e+06 0.00e+00 a 0 56 63 0 >> 116 4.469 2.261 1 T 1.714e+07 0.00e+00 a 0 176 178 0 >> 117 4.470 1.938 1 T 2.433e+07 0.00e+00 a 0 176 184 0 >> 118 3.918 8.311 1 T 1.963e+07 0.00e+00 a 0 275 273 0 >> 119 4.410 9.022 1 T 1.023e+07 0.00e+00 a 0 99 108 0 >> #121 4.468 8.018 1 T 4.654e+06 0.00e+00 a 0 176 221 0 >> 122 3.473 8.411 1 T 8.669e+06 0.00e+00 a 0 186 190 0 >> 123 3.379 8.410 1 T 3.239e+06 0.00e+00 a 0 185 190 0 >> 124 3.468 7.841 1 T 4.418e+06 0.00e+00 a 0 186 157 0 >> 125 3.386 7.839 1 T 7.322e+06 0.00e+00 a 0 185 157 0 >> 126 2.815 7.849 1 T 6.123e+06 0.00e+00 a 0 24 31 0 >> 127 3.295 8.354 1 T 4.620e+06 0.00e+00 a 0 225 232 0 >> 128 2.737 8.352 1 T 5.386e+06 0.00e+00 a 0 226 232 0 >> 129 4.326 6.952 1 T 6.395e+06 0.00e+00 a 0 110 119 0 >> 130 3.284 6.951 1 T 1.623e+07 0.00e+00 a 0 225 119 0 >> 131 2.730 6.953 1 T 4.689e+06 0.00e+00 a 0 226 119 0 >> 132 5.054 8.412 1 T 4.313e+06 0.00e+00 a 0 159 190 0 >> 133 4.413 7.398 1 T 3.686e+06 0.00e+00 a 0 99 147 0 >> 134 3.914 7.983 1 T 8.934e+06 0.00e+00 a 0 65 70 0 >> 135 4.082 7.984 1 T 6.220e+06 0.00e+00 a 0 66 70 0 >> 136 3.961 7.917 1 T 4.436e+06 0.00e+00 a 0 37 42 0 >> 137 4.331 7.851 1 T 7.763e+06 0.00e+00 a 0 22 31 0 >> 138 4.412 8.753 1 T 5.801e+06 0.00e+00 a 0 99 167 0 >> 139 4.242 8.755 1 T 2.441e+06 0.00e+00 a 0 102 167 0 >> 140 3.257 8.755 1 T 2.559e+06 0.00e+00 a 0 101 167 0 >> 141 1.300 8.752 1 T 1.613e+07 0.00e+00 a 0 150 167 0 >> 143 8.311 8.690 1 T 4.003e+06 0.00e+00 a 0 273 2 0 >> 144 8.685 8.833 1 T 4.352e+06 0.00e+00 a 0 2 9 0 >> 146 4.594 7.853 1 T 2.729e+06 0.00e+00 a 0 11 31 0 >> 147 2.712 7.848 1 T 2.610e+06 0.00e+00 a 0 14 31 0 >> 149 5.201 7.987 1 T 2.413e+06 0.00e+00 a 0 44 70 0 >> 150 7.989 9.022 1 T 3.653e+06 0.00e+00 a 0 70 108 0 >> 151 7.983 8.092 1 T 2.254e+07 0.00e+00 a 0 70 97 0 >> 152 2.703 8.098 1 T 2.640e+06 0.00e+00 a 0 47 97 0 >> 154 3.179 8.096 1 T 8.436e+06 0.00e+00 a 0 46 97 0 >> 155 2.853 8.095 1 T 4.187e+06 0.00e+00 a 0 114 97 0 >> 156 1.941 8.409 1 T 0.000e+00 0.00e+00 - 0 184 190 0 >> 157 2.265 8.409 1 T 0.000e+00 0.00e+00 - 0 178 190 0 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H 2 . 11 ppm . . . 4.79 . . 30412 1 >> 2 . . H 1 H 1 . 11 ppm . . . 4.79 . . 30412 1 >> >> stop_ >> >>save_ >> ; save_