data_30609 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; THREE-DIMENSIONAL STRUCTURE IN SOLUTION OF THE RIBBON DISULFIDE ISOMER OF THE NICOTINIC ACETYLCHOLINE RECEPTOR ANTAGONIST ALPHA-CONOTOXIN TxIA ; _BMRB_accession_number 30609 _BMRB_flat_file_name bmr30609.str _Entry_type original _Submission_date 2019-05-02 _Accession_date 2019-05-02 _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. . 2 Nicke A. . . 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" 39 "15N chemical shifts" 14 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-04 original BMRB . stop_ _Original_release_date 2019-05-28 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and functional analysis of E. Coli-expressed 4/7 alpha-conotoxin analogues reveals preferential formation of ribbon isomers ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'El Hamdaoui' Y. . . 2 Wu X. . . 3 Clark R. J. . 4 Garibaldi J. . . 5 Anangi R. . . 6 Craik D. J. . 7 King G. F. . 8 Dutertre S. . . 9 Kaas Q. . . 10 Herzig V. . . 11 Nicke A. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Alpha-conotoxin TxIA' _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 1663.941 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence ; GCCSRPPCIANNPDLC ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 CYS 4 SER 5 ARG 6 PRO 7 PRO 8 CYS 9 ILE 10 ALA 11 ASN 12 ASN 13 PRO 14 ASP 15 LEU 16 CYS 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 'Cloth-of-gold cone' 6494 Eukaryota Metazoa Conus textile" 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/L ribbon TxIA, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mg/L 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '2 mg/mL ribbon TxIA, 100% 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 CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # 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 4 0.5 pH pressure 1 . atm temperature 280 0.2 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 HA2 H 3.891 0.000 . 2 1 1 GLY HA3 H 3.891 0.000 . 3 1 1 GLY CA C 45.728 0.000 . 4 2 2 CYS H H 8.848 0.002 . 5 2 2 CYS HA H 4.765 0.003 . 6 2 2 CYS HB2 H 2.992 0.006 . 7 2 2 CYS HB3 H 3.178 0.002 . 8 2 2 CYS CA C 58.136 0.000 . 9 2 2 CYS CB C 45.479 0.006 . 10 2 2 CYS N N 117.784 0.000 . 11 3 3 CYS H H 8.939 0.002 . 12 3 3 CYS HA H 4.727 0.005 . 13 3 3 CYS HB2 H 3.397 0.002 . 14 3 3 CYS HB3 H 3.027 0.003 . 15 3 3 CYS CA C 57.793 0.000 . 16 3 3 CYS CB C 44.050 0.012 . 17 3 3 CYS N N 121.535 0.000 . 18 4 4 SER H H 9.009 0.002 . 19 4 4 SER HA H 4.377 0.003 . 20 4 4 SER HB2 H 3.856 0.002 . 21 4 4 SER HB3 H 3.934 0.003 . 22 4 4 SER CA C 62.430 0.000 . 23 4 4 SER CB C 66.300 0.000 . 24 4 4 SER N N 123.163 0.000 . 25 5 5 ARG H H 7.672 0.002 . 26 5 5 ARG HA H 4.772 0.002 . 27 5 5 ARG HB2 H 1.830 0.004 . 28 5 5 ARG HB3 H 1.712 0.002 . 29 5 5 ARG HG2 H 1.580 0.002 . 30 5 5 ARG HG3 H 1.580 0.002 . 31 5 5 ARG HD2 H 3.199 0.003 . 32 5 5 ARG HD3 H 3.199 0.003 . 33 5 5 ARG HE H 7.202 0.000 . 34 5 5 ARG CA C 55.908 0.000 . 35 5 5 ARG CB C 33.615 0.006 . 36 5 5 ARG CG C 29.005 0.000 . 37 5 5 ARG N N 121.276 0.000 . 38 6 6 PRO HA H 4.495 0.004 . 39 6 6 PRO HB2 H 1.885 0.001 . 40 6 6 PRO HB3 H 2.379 0.000 . 41 6 6 PRO HG2 H 2.017 0.000 . 42 6 6 PRO HG3 H 1.959 0.000 . 43 6 6 PRO HD2 H 3.654 0.003 . 44 6 6 PRO HD3 H 3.576 0.007 . 45 6 6 PRO CA C 64.623 0.000 . 46 6 6 PRO CB C 33.418 0.031 . 47 6 6 PRO CG C 29.528 0.000 . 48 7 7 PRO HA H 4.513 0.005 . 49 7 7 PRO HB2 H 2.362 0.006 . 50 7 7 PRO HB3 H 2.046 0.003 . 51 7 7 PRO HG2 H 2.020 0.000 . 52 7 7 PRO HG3 H 1.954 0.000 . 53 7 7 PRO HD2 H 3.617 0.000 . 54 7 7 PRO HD3 H 3.531 0.000 . 55 7 7 PRO CA C 64.933 0.000 . 56 7 7 PRO CB C 36.897 0.018 . 57 7 7 PRO CG C 27.577 0.006 . 58 8 8 CYS H H 9.092 0.003 . 59 8 8 CYS HA H 4.893 0.003 . 60 8 8 CYS HB2 H 3.393 0.001 . 61 8 8 CYS HB3 H 2.821 0.003 . 62 8 8 CYS CA C 57.068 0.000 . 63 8 8 CYS CB C 43.792 0.000 . 64 8 8 CYS N N 122.998 0.000 . 65 9 9 ILE H H 8.609 0.002 . 66 9 9 ILE HA H 4.168 0.001 . 67 9 9 ILE HB H 1.959 0.003 . 68 9 9 ILE HG12 H 1.250 0.003 . 69 9 9 ILE HG13 H 1.446 0.004 . 70 9 9 ILE HG2 H 0.949 0.002 . 71 9 9 ILE HD1 H 0.890 0.003 . 72 9 9 ILE CA C 64.220 0.000 . 73 9 9 ILE CB C 41.136 0.000 . 74 9 9 ILE CG1 C 29.811 0.000 . 75 9 9 ILE CG2 C 20.277 0.000 . 76 9 9 ILE CD1 C 15.585 0.000 . 77 9 9 ILE N N 122.644 0.000 . 78 10 10 ALA H H 8.468 0.001 . 79 10 10 ALA HA H 4.205 0.004 . 80 10 10 ALA HB H 1.383 0.003 . 81 10 10 ALA CA C 55.797 0.000 . 82 10 10 ALA CB C 21.517 0.000 . 83 10 10 ALA N N 126.183 0.000 . 84 11 11 ASN H H 8.360 0.003 . 85 11 11 ASN HA H 4.552 0.002 . 86 11 11 ASN HB2 H 2.805 0.002 . 87 11 11 ASN HB3 H 2.805 0.002 . 88 11 11 ASN HD21 H 6.971 0.000 . 89 11 11 ASN HD22 H 7.685 0.006 . 90 11 11 ASN CA C 56.145 0.000 . 91 11 11 ASN CB C 40.767 0.000 . 92 11 11 ASN N N 115.637 0.000 . 93 11 11 ASN ND2 N 112.878 0.000 . 94 12 12 ASN H H 8.082 0.001 . 95 12 12 ASN HA H 4.937 0.008 . 96 12 12 ASN HB2 H 2.698 0.004 . 97 12 12 ASN HB3 H 2.819 0.003 . 98 12 12 ASN HD21 H 7.671 0.003 . 99 12 12 ASN HD22 H 6.992 0.002 . 100 12 12 ASN CA C 53.878 0.000 . 101 12 12 ASN CB C 41.591 0.000 . 102 12 12 ASN N N 118.516 0.000 . 103 12 12 ASN ND2 N 112.540 0.013 . 104 13 13 PRO HA H 4.429 0.003 . 105 13 13 PRO HB2 H 2.232 0.001 . 106 13 13 PRO HB3 H 1.982 0.007 . 107 13 13 PRO HG2 H 1.976 0.002 . 108 13 13 PRO HG3 H 2.018 0.000 . 109 13 13 PRO HD2 H 3.738 0.008 . 110 13 13 PRO HD3 H 3.742 0.008 . 111 13 13 PRO CA C 66.675 0.000 . 112 13 13 PRO CB C 34.951 0.000 . 113 13 13 PRO CG C 29.947 0.000 . 114 14 14 ASP H H 8.410 0.001 . 115 14 14 ASP HA H 4.697 0.003 . 116 14 14 ASP HB2 H 2.803 0.015 . 117 14 14 ASP HB3 H 2.887 0.011 . 118 14 14 ASP CA C 55.935 0.000 . 119 14 14 ASP CB C 41.364 0.006 . 120 14 14 ASP N N 118.634 0.000 . 121 15 15 LEU H H 8.287 0.002 . 122 15 15 LEU HA H 4.571 0.003 . 123 15 15 LEU HB2 H 1.679 0.002 . 124 15 15 LEU HB3 H 1.679 0.002 . 125 15 15 LEU HG H 1.683 0.004 . 126 15 15 LEU HD1 H 0.877 0.004 . 127 15 15 LEU HD2 H 0.953 0.001 . 128 15 15 LEU CA C 57.595 0.000 . 129 15 15 LEU CG C 29.716 0.000 . 130 15 15 LEU CD2 C 27.848 0.000 . 131 15 15 LEU N N 122.998 0.000 . 132 16 16 CYS H H 8.175 0.001 . 133 16 16 CYS HA H 4.456 0.014 . 134 16 16 CYS HB2 H 3.256 0.006 . 135 16 16 CYS HB3 H 2.935 0.008 . 136 16 16 CYS CA C 59.039 0.000 . 137 16 16 CYS CB C 45.179 0.000 . 138 16 16 CYS N N 123.541 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 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 30609 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Chem_shift_reference_ID . >> _Spectral_peak_list.Chem_shift_reference_label . >> _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 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 4.771 7.673 1 T 6.580e+06 0.00e+00 a 0 43 41 0 >> 2 3.197 7.671 1 T 6.614e+05 0.00e+00 a 0 55 41 0 >> 3 1.835 7.671 1 T 3.431e+06 0.00e+00 a 0 45 41 0 >> 4 1.713 7.671 1 T 4.321e+06 0.00e+00 a 0 46 41 0 >> 5 1.578 7.673 1 T 2.720e+06 0.00e+00 a 0 51 41 0 >> 6 3.203 7.202 1 T 4.217e+06 0.00e+00 a 0 55 57 0 >> 7 4.376 7.671 1 T 2.512e+06 0.00e+00 a 0 32 41 0 >> 8 4.379 9.014 1 T 5.478e+06 0.00e+00 a 0 32 30 0 >> 9 3.857 9.006 1 T 4.513e+06 0.00e+00 a 0 34 30 0 >> 10 3.937 9.009 1 T 5.118e+06 0.00e+00 a 0 35 30 0 >> 11 3.401 9.009 1 T 3.016e+06 0.00e+00 a 0 23 30 0 >> 12 3.025 9.009 1 T 1.407e+06 0.00e+00 a 0 24 30 0 >> 13 4.722 9.006 1 T 2.375e+07 0.00e+00 a 0 21 30 0 >> 14 4.725 8.940 1 T 6.549e+06 0.00e+00 a 0 21 19 0 >> 15 3.022 8.943 1 T 1.310e+07 0.00e+00 a 0 24 19 0 >> 16 3.396 8.940 1 T 6.957e+06 0.00e+00 a 0 23 19 0 >> 17 4.767 8.850 1 T 7.045e+06 0.00e+00 a 0 10 8 0 >> 18 4.764 8.940 1 T 1.678e+07 0.00e+00 a 0 10 19 0 >> 19 2.988 8.847 1 T 6.277e+06 0.00e+00 a 0 12 8 0 >> 20 3.181 8.847 1 T 5.118e+06 0.00e+00 a 0 13 8 0 >> 21 3.176 8.940 1 T 3.299e+06 0.00e+00 a 0 13 19 0 >> 22 2.985 8.935 1 T 9.280e+06 0.00e+00 a 0 12 19 0 >> 23 3.891 8.845 1 T 2.068e+07 0.00e+00 a 0 5 8 0 >> 24 4.210 8.469 1 T 1.618e+07 0.00e+00 a 0 134 132 0 >> 25 1.381 8.467 1 T 1.415e+07 0.00e+00 a 0 135 132 0 >> 26 4.171 8.469 1 T 9.496e+06 0.00e+00 a 0 113 132 0 >> 27 4.169 8.610 1 T 6.526e+06 0.00e+00 a 0 113 111 0 >> 28 1.956 8.610 1 T 7.602e+06 0.00e+00 a 0 115 111 0 >> 29 4.169 1.960 1 T 4.320e+06 0.00e+00 a 0 113 115 0 >> # 30 4.167 0.950 1 T 8.782e+06 0.00e+00 a 0 0 116 0 >> 31 4.167 0.885 1 T 1.889e+06 0.00e+00 a 0 113 125 0 >> 32 4.167 1.255 1 T 1.274e+06 0.00e+00 a 0 113 122 0 >> 33 4.169 1.441 1 T 1.204e+06 0.00e+00 a 0 113 123 0 >> 34 1.448 8.609 1 T 4.270e+06 0.00e+00 a 0 123 111 0 >> # 35 1.247 8.606 1 T 6.400e+06 0.00e+00 a 0 122 111 0 >> 36 0.946 8.609 1 T 4.373e+06 0.00e+00 a 0 116 111 0 >> 37 0.886 8.606 1 T 1.399e+06 0.00e+00 a 0 125 111 0 >> 38 0.948 8.468 1 T 3.710e+06 0.00e+00 a 0 116 132 0 >> 39 1.443 8.466 1 T 1.818e+06 0.00e+00 a 0 123 132 0 >> 40 4.890 8.611 1 T 1.298e+07 0.00e+00 a 0 102 111 0 >> 41 4.892 9.091 1 T 3.712e+06 0.00e+00 a 0 102 100 0 >> 42 3.394 8.611 1 T 5.288e+06 0.00e+00 a 0 104 111 0 >> 43 3.392 9.093 1 T 3.363e+06 0.00e+00 a 0 104 100 0 >> 44 2.826 8.609 1 T 2.010e+06 0.00e+00 a 0 105 111 0 >> 45 2.819 9.095 1 T 1.117e+07 0.00e+00 a 0 105 100 0 >> 47 4.773 3.653 1 T 1.142e+07 0.00e+00 a 0 43 79 0 >> 48 4.769 3.573 1 T 1.124e+07 0.00e+00 a 0 43 80 0 >> 49 4.495 3.653 1 T 1.292e+06 0.00e+00 a 0 70 79 0 >> 50 4.490 3.573 1 T 1.283e+06 0.00e+00 a 0 70 80 0 >> 51 4.511 3.617 1 T 1.872e+06 0.00e+00 a 0 86 95 0 >> 52 4.514 3.531 1 T 1.789e+06 0.00e+00 a 0 86 96 0 >> 53 4.516 9.091 1 T 3.512e+07 0.00e+00 a 0 86 100 0 >> 54 7.671 9.010 1 T 1.355e+07 0.00e+00 a 0 41 30 0 >> 55 1.382 8.361 1 T 6.232e+06 0.00e+00 a 0 135 142 0 >> 56 2.803 8.363 1 T 9.629e+06 0.00e+00 a 0 148 142 0 >> 57 4.554 8.359 1 T 9.676e+06 0.00e+00 a 0 144 142 0 >> 58 4.208 8.359 1 T 1.369e+07 0.00e+00 a 0 134 142 0 >> 59 4.553 8.081 1 T 9.975e+06 0.00e+00 a 0 144 157 0 >> 60 2.700 8.081 1 T 6.973e+06 0.00e+00 a 0 161 157 0 >> 61 2.821 8.083 1 T 9.730e+06 0.00e+00 a 0 162 157 0 >> 62 4.931 3.741 1 T 2.820e+06 0.00e+00 a 0 159 185 0 >> 63 4.430 3.738 1 T 1.469e+06 0.00e+00 a 0 174 185 0 >> 64 4.934 8.081 1 T 1.510e+06 0.00e+00 a 0 159 157 0 >> 65 4.432 8.409 1 T 8.604e+06 0.00e+00 a 0 174 188 0 >> 66 4.698 8.409 1 T 7.565e+06 0.00e+00 a 0 190 188 0 >> 67 2.812 8.411 1 T 9.889e+06 0.00e+00 a 0 192 188 0 >> 68 2.894 8.409 1 T 5.583e+06 0.00e+00 a 0 193 188 0 >> 69 2.816 8.289 1 T 2.122e+06 0.00e+00 a 0 192 200 0 >> 70 2.896 8.289 1 T 1.911e+06 0.00e+00 a 0 193 200 0 >> 71 4.702 8.287 1 T 1.445e+07 0.00e+00 a 0 190 200 0 >> 72 4.571 8.285 1 T 4.370e+06 0.00e+00 a 0 202 200 0 >># 73 1.680 8.285 1 T 1.842e+07 0.00e+00 a 0 206 200 0 >># 208 200 >> 74 0.874 8.287 1 T 1.261e+06 0.00e+00 a 0 209 200 0 >> 75 0.954 8.287 1 T 9.465e+05 0.00e+00 a 0 210 200 0 >> 76 4.568 8.177 1 T 2.067e+07 0.00e+00 a 0 202 222 0 >> 77 4.466 8.174 1 T 5.772e+06 0.00e+00 a 0 224 222 0 >> 78 3.262 8.172 1 T 3.453e+06 0.00e+00 a 0 226 222 0 >> 79 2.943 8.174 1 T 8.990e+06 0.00e+00 a 0 227 222 0 >> 80 8.080 8.363 1 T 4.518e+06 0.00e+00 a 0 157 142 0 >> 82 8.609 9.087 1 T 9.865e+05 0.00e+00 a 0 111 100 0 >> 84 2.696 7.667 1 T 6.175e+06 0.00e+00 a 0 161 167 0 >> 85 2.694 6.993 1 T 1.658e+06 0.00e+00 a 0 161 168 0 >> 86 2.817 6.995 1 T 2.540e+06 0.00e+00 a 0 162 168 0 >> 87 2.821 7.671 1 T 6.815e+06 0.00e+00 a 0 162 167 0 >> 88 2.806 6.971 1 T 2.182e+06 0.00e+00 a 0 148 152 0 >> 89 2.807 7.684 1 T 8.564e+06 0.00e+00 a 0 148 153 0 >> 91 8.173 8.937 1 T 1.178e+06 0.00e+00 a 0 222 19 0 >> 94 4.568 8.938 1 T 2.344e+06 0.00e+00 a 0 202 19 0 >># 96 4.506 7.671 1 T 5.785e+05 0.00e+00 a 0 86 41 0 >> 97 3.936 7.673 1 T 2.108e+06 0.00e+00 a 0 35 41 0 >> 98 3.858 7.675 1 T 1.604e+06 0.00e+00 a 0 34 41 0 >> 99 3.658 7.673 1 T 8.082e+05 0.00e+00 a 0 79 41 0 >> 100 3.568 7.675 1 T 1.507e+06 0.00e+00 a 0 80 41 0 >> 101 3.396 7.673 1 T 1.665e+06 0.00e+00 a 0 23 41 0 >> 102 3.025 7.675 1 T 8.475e+05 0.00e+00 a 0 24 41 0 >> 103 0.953 7.673 1 T 7.247e+05 0.00e+00 a 0 210 41 0 >> 104 0.883 7.669 1 T 4.679e+05 0.00e+00 a 0 209 41 0 >> 106 2.366 9.093 1 T 4.106e+06 0.00e+00 a 0 88 100 0 >> 107 2.044 9.093 1 T 2.955e+06 0.00e+00 a 0 89 100 0 >> 108 1.886 9.092 1 T 1.048e+06 0.00e+00 a 0 72 100 0 >> 110 3.393 8.468 1 T 8.787e+05 0.00e+00 a 0 104 132 0 >> 111 2.818 8.468 1 T 6.675e+05 0.00e+00 a 0 105 132 0 >> 112 1.958 8.469 1 T 5.917e+06 0.00e+00 a 0 115 132 0 >> 113 1.248 8.468 1 T 6.958e+05 0.00e+00 a 0 122 132 0 >> 114 0.890 8.469 1 T 6.811e+05 0.00e+00 a 0 125 132 0 >> 117 1.450 8.361 1 T 1.685e+06 0.00e+00 a 0 123 142 0 >> 118 0.950 8.361 1 T 1.817e+06 0.00e+00 a 0 116 142 0 >> 119 0.894 8.359 1 T 6.426e+05 0.00e+00 a 0 125 142 0 >> 120 4.202 8.084 1 T 9.221e+05 0.00e+00 a 0 134 157 0 >> 121 3.731 8.082 1 T 3.716e+06 0.00e+00 a 0 185 157 0 >> 124 1.443 8.081 1 T 1.088e+06 0.00e+00 a 0 123 157 0 >> 125 1.387 8.082 1 T 1.143e+06 0.00e+00 a 0 135 157 0 >> 126 0.952 8.082 1 T 1.251e+06 0.00e+00 a 0 210 157 0 >> 127 3.750 8.410 1 T 4.355e+06 0.00e+00 a 0 185 188 0 >> 128 2.233 8.410 1 T 1.132e+06 0.00e+00 a 0 176 188 0 >># 129 1.977 8.410 1 T 4.183e+06 0.00e+00 a 0 180 188 0 >># 177 188 >> 131 1.676 8.175 1 T 5.340e+06 0.00e+00 a 0 206 222 0 >> 133 3.179 8.176 1 T 7.935e+05 0.00e+00 a 0 13 222 0 >> 134 2.991 8.175 1 T 4.797e+06 0.00e+00 a 0 12 222 0 >> 135 4.375 8.173 1 T 8.086e+05 0.00e+00 a 0 32 222 0 >> 136 4.426 8.284 1 T 5.444e+05 0.00e+00 a 0 174 200 0 >> 137 4.696 8.175 1 T 1.241e+06 0.00e+00 a 0 190 222 0 >> 138 4.763 8.175 1 T 9.967e+05 0.00e+00 a 0 10 222 0 >> 139 7.681 8.355 1 T 5.549e+05 0.00e+00 a 0 153 142 0 >># 142 4.461 3.002 1 T 4.219e+06 0.00e+00 a 0 224 12 0 >> 144 4.572 3.032 1 T 2.847e+06 0.00e+00 a 0 202 24 0 >> 149 4.734 3.033 1 T 4.035e+06 0.00e+00 a 0 0 0 0 >> 153 4.515 1.884 1 T 6.441e+06 0.00e+00 a 0 86 72 0 >> 155 3.657 1.582 1 T 1.343e+06 0.00e+00 a 0 79 51 0 >> 156 3.656 1.712 1 T 1.144e+06 0.00e+00 a 0 79 46 0 >> 157 3.649 1.825 1 T 1.134e+06 0.00e+00 a 0 79 45 0 >> 158 3.587 1.828 1 T 1.236e+06 0.00e+00 a 0 80 45 0 >># 159 4.462 3.180 1 T 2.657e+06 0.00e+00 a 0 224 13 0 >> 160 0.875 8.174 1 T 1.259e+06 0.00e+00 a 0 209 222 0 >> 161 0.954 8.176 1 T 7.915e+05 0.00e+00 a 0 210 222 0 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H . . 12 ppm . . . 4.76 . . 30609 1 >> 2 . . H 1 H . . 12 ppm . . . 4.76 . . 30609 1 >> >> stop_ >> >>save_ >> ; save_