data_30442 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TFE-induced NMR structure of an antimicrobial peptide (EcDBS1R5) derived from a mercury transporter protein (MerP - Escherichia coli) ; _BMRB_accession_number 30442 _BMRB_flat_file_name bmr30442.str _Entry_type original _Submission_date 2018-03-22 _Accession_date 2018-03-22 _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 Cardoso M. H. . 2 Chan L. Y. . 3 Candido E. S. . 4 Craik D. J. . 5 Franco O. L. . 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" 128 "13C chemical shifts" 65 "15N chemical shifts" 17 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-11-09 original BMRB . stop_ _Original_release_date 2018-03-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A novel peptide derived from a mercuric ion transport protein (MerP - Escherichia coli) With pharmacological potential ; _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 Cardoso M. H. . 2 Candido E. S. . 3 Chan L. Y. . 4 Rezende S. B. . 5 Oshiro K. G.N. . 6 Torres M. D.T. . 7 Ribeiro S. M. . 8 Porto W. F. . 9 Lu T. . . 10 'de la Fuente-Nunez' C. . . 11 Craik D. J. . 12 Franco O. L. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 EcDBS1R5 _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 2152.794 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; PMKKLKLALRLAAKIAPVW ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 MET 3 LYS 4 LYS 5 LEU 6 LYS 7 LEU 8 ALA 9 LEU 10 ARG 11 LEU 12 ALA 13 ALA 14 LYS 15 ILE 16 ALA 17 PRO 18 VAL 19 TRP 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 'E. coli' 562 Bacteria . Escherichia coli 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 _Details $entity_1 'chemical synthesis' . . . . . 'Mercury ion transport protein-derived peptide' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM na EcDBS1R5, 30 % na TFE, 60 % na H2O, 10 % na D2O, 10 % na DSS, trifluoroethanol/water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' TFE 30 % 'natural abundance' H2O 60 % 'natural abundance' D2O 10 % 'natural abundance' DSS 10 % '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 TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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 pH 4.3 . pH pressure 1 . atm 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 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 PRO HA H 4.395 0.001 . 2 1 1 PRO HB2 H 2.468 0.003 . 3 1 1 PRO HB3 H 1.993 0.000 . 4 1 1 PRO HG2 H 2.078 0.000 . 5 1 1 PRO HG3 H 2.041 0.001 . 6 1 1 PRO HD2 H 3.408 0.002 . 7 1 1 PRO HD3 H 3.383 0.001 . 8 1 1 PRO CA C 62.365 0.000 . 9 1 1 PRO CB C 32.475 0.000 . 10 2 2 MET H H 8.715 0.001 . 11 2 2 MET HA H 4.472 0.003 . 12 2 2 MET HB2 H 2.113 0.001 . 13 2 2 MET HB3 H 2.036 0.002 . 14 2 2 MET HG2 H 2.583 0.008 . 15 2 2 MET HG3 H 2.555 0.001 . 16 2 2 MET HE H 2.065 0.001 . 17 2 2 MET CA C 56.224 0.000 . 18 2 2 MET CB C 32.721 0.007 . 19 2 2 MET CG C 31.963 0.007 . 20 2 2 MET CE C 16.607 0.000 . 21 2 2 MET N N 120.110 0.000 . 22 3 3 LYS H H 8.349 0.002 . 23 3 3 LYS HA H 4.135 0.001 . 24 3 3 LYS HB2 H 1.818 0.001 . 25 3 3 LYS HB3 H 1.772 0.000 . 26 3 3 LYS HG2 H 1.482 0.000 . 27 3 3 LYS HG3 H 1.395 0.001 . 28 3 3 LYS HD2 H 1.693 0.000 . 29 3 3 LYS HD3 H 1.669 0.001 . 30 3 3 LYS HE2 H 2.961 0.000 . 31 3 3 LYS HE3 H 2.945 0.011 . 32 3 3 LYS CA C 57.116 0.000 . 33 3 3 LYS CB C 32.877 0.013 . 34 3 3 LYS CG C 25.166 0.002 . 35 3 3 LYS CD C 29.340 0.003 . 36 3 3 LYS CE C 42.029 0.003 . 37 3 3 LYS N N 122.340 0.000 . 38 4 4 LYS H H 8.046 0.002 . 39 4 4 LYS HA H 4.137 0.000 . 40 4 4 LYS HB2 H 1.807 0.000 . 41 4 4 LYS HB3 H 1.758 0.001 . 42 4 4 LYS HG2 H 1.373 0.000 . 43 4 4 LYS HG3 H 1.471 0.000 . 44 4 4 LYS HD2 H 1.680 0.000 . 45 4 4 LYS HD3 H 1.655 0.000 . 46 4 4 LYS HE2 H 2.926 0.009 . 47 4 4 LYS HE3 H 2.955 0.011 . 48 4 4 LYS CA C 57.246 0.000 . 49 4 4 LYS CB C 32.648 0.003 . 50 4 4 LYS CG C 25.295 0.006 . 51 4 4 LYS CD C 29.123 0.002 . 52 4 4 LYS CE C 42.154 0.004 . 53 4 4 LYS N N 119.380 0.000 . 54 5 5 LEU H H 7.585 0.002 . 55 5 5 LEU HA H 4.162 0.001 . 56 5 5 LEU HB2 H 1.677 0.000 . 57 5 5 LEU HB3 H 1.655 0.000 . 58 5 5 LEU HG H 1.593 0.001 . 59 5 5 LEU HD1 H 0.903 0.002 . 60 5 5 LEU HD2 H 0.860 0.001 . 61 5 5 LEU CA C 57.019 0.000 . 62 5 5 LEU CB C 42.064 0.007 . 63 5 5 LEU CG C 27.073 0.000 . 64 5 5 LEU CD1 C 23.580 0.000 . 65 5 5 LEU CD2 C 24.436 0.000 . 66 5 5 LEU N N 120.494 0.000 . 67 6 6 LYS H H 7.849 0.001 . 68 6 6 LYS HA H 3.979 0.002 . 69 6 6 LYS HB2 H 1.841 0.001 . 70 6 6 LYS HB3 H 1.794 0.000 . 71 6 6 LYS HG2 H 1.372 0.001 . 72 6 6 LYS HG3 H 1.511 0.000 . 73 6 6 LYS HD2 H 1.666 0.001 . 74 6 6 LYS HD3 H 1.646 0.000 . 75 6 6 LYS CA C 59.107 0.000 . 76 6 6 LYS CB C 32.398 0.005 . 77 6 6 LYS CG C 25.462 0.000 . 78 6 6 LYS CD C 28.779 0.000 . 79 6 6 LYS N N 117.476 0.000 . 80 7 7 LEU H H 7.567 0.004 . 81 7 7 LEU HA H 4.118 0.000 . 82 7 7 LEU HB2 H 1.689 0.000 . 83 7 7 LEU HB3 H 1.665 0.001 . 84 7 7 LEU HG H 1.619 0.001 . 85 7 7 LEU HD1 H 0.893 0.001 . 86 7 7 LEU HD2 H 0.848 0.001 . 87 7 7 LEU N N 119.109 0.000 . 88 8 8 ALA H H 7.964 0.001 . 89 8 8 ALA HA H 4.025 0.002 . 90 8 8 ALA HB H 1.443 0.001 . 91 8 8 ALA CA C 54.890 0.000 . 92 8 8 ALA CB C 17.755 0.000 . 93 8 8 ALA N N 121.567 0.000 . 94 9 9 LEU H H 8.030 0.001 . 95 9 9 LEU HA H 4.085 0.000 . 96 9 9 LEU HB2 H 1.787 0.000 . 97 9 9 LEU HB3 H 1.764 0.000 . 98 9 9 LEU HG H 1.567 0.001 . 99 9 9 LEU HD1 H 0.846 0.000 . 100 9 9 LEU HD2 H 0.811 0.000 . 101 9 9 LEU CA C 57.406 0.000 . 102 9 9 LEU CB C 41.817 0.003 . 103 9 9 LEU CG C 27.090 0.000 . 104 9 9 LEU CD1 C 23.751 0.000 . 105 9 9 LEU CD2 C 22.469 0.000 . 106 9 9 LEU N N 117.021 0.000 . 107 10 10 ARG H H 7.721 0.001 . 108 10 10 ARG HA H 4.088 0.000 . 109 10 10 ARG HB2 H 1.946 0.003 . 110 10 10 ARG HB3 H 1.741 0.001 . 111 10 10 ARG HG2 H 1.664 0.001 . 112 10 10 ARG HG3 H 1.633 0.003 . 113 10 10 ARG HD2 H 3.152 0.007 . 114 10 10 ARG HD3 H 3.113 0.001 . 115 10 10 ARG HE H 7.157 0.001 . 116 10 10 ARG CA C 58.379 0.000 . 117 10 10 ARG CB C 29.730 0.015 . 118 10 10 ARG CG C 27.171 0.003 . 119 10 10 ARG CD C 43.139 0.000 . 120 10 10 ARG N N 118.646 0.000 . 121 11 11 LEU H H 8.030 0.000 . 122 11 11 LEU HA H 4.155 0.000 . 123 11 11 LEU HB2 H 1.808 0.000 . 124 11 11 LEU HB3 H 1.777 0.001 . 125 11 11 LEU HG H 1.570 0.004 . 126 11 11 LEU HD1 H 0.837 0.000 . 127 11 11 LEU HD2 H 0.819 0.000 . 128 11 11 LEU CA C 56.853 0.000 . 129 11 11 LEU CB C 42.060 0.009 . 130 11 11 LEU CG C 26.949 0.000 . 131 11 11 LEU CD1 C 24.452 0.000 . 132 11 11 LEU CD2 C 22.666 0.000 . 133 11 11 LEU N N 119.603 0.000 . 134 12 12 ALA H H 8.055 0.001 . 135 12 12 ALA HA H 4.091 0.001 . 136 12 12 ALA HB H 1.426 0.000 . 137 12 12 ALA CA C 54.045 0.000 . 138 12 12 ALA CB C 18.383 0.000 . 139 12 12 ALA N N 121.331 0.000 . 140 13 13 ALA H H 7.679 0.001 . 141 13 13 ALA HA H 4.171 0.001 . 142 13 13 ALA HB H 1.436 0.000 . 143 13 13 ALA CA C 53.306 0.000 . 144 13 13 ALA CB C 18.102 0.000 . 145 13 13 ALA N N 120.469 0.000 . 146 14 14 LYS H H 7.753 0.001 . 147 14 14 LYS HA H 4.231 0.001 . 148 14 14 LYS HB2 H 1.921 0.001 . 149 14 14 LYS HB3 H 1.864 0.001 . 150 14 14 LYS HG2 H 1.482 0.001 . 151 14 14 LYS HG3 H 1.420 0.000 . 152 14 14 LYS HD2 H 1.676 0.000 . 153 14 14 LYS HD3 H 1.644 0.001 . 154 14 14 LYS HE2 H 2.968 0.000 . 155 14 14 LYS HE3 H 2.935 0.000 . 156 14 14 LYS CA C 56.735 0.000 . 157 14 14 LYS CB C 32.508 0.009 . 158 14 14 LYS CG C 24.884 0.004 . 159 14 14 LYS CD C 29.547 0.004 . 160 14 14 LYS CE C 42.257 0.006 . 161 14 14 LYS N N 116.753 0.000 . 162 15 15 ILE H H 7.655 0.001 . 163 15 15 ILE HA H 4.163 0.000 . 164 15 15 ILE HB H 1.856 0.001 . 165 15 15 ILE HG12 H 1.149 0.004 . 166 15 15 ILE HG2 H 0.865 0.001 . 167 15 15 ILE HD1 H 0.804 0.001 . 168 15 15 ILE CA C 61.310 0.000 . 169 15 15 ILE CB C 39.080 0.000 . 170 15 15 ILE CG1 C 26.973 0.000 . 171 15 15 ILE CG2 C 17.133 0.000 . 172 15 15 ILE CD1 C 12.629 0.000 . 173 15 15 ILE N N 117.210 0.000 . 174 16 16 ALA H H 7.861 0.002 . 175 16 16 ALA HA H 4.526 0.002 . 176 16 16 ALA HB H 1.310 0.001 . 177 16 16 ALA CA C 50.630 0.000 . 178 16 16 ALA CB C 18.283 0.000 . 179 16 16 ALA N N 126.219 0.000 . 180 17 17 PRO HA H 4.340 0.002 . 181 17 17 PRO HB2 H 2.016 0.001 . 182 17 17 PRO HB3 H 1.706 0.004 . 183 17 17 PRO HG2 H 1.923 0.001 . 184 17 17 PRO HG3 H 1.906 0.001 . 185 17 17 PRO HD2 H 3.667 0.003 . 186 17 17 PRO HD3 H 3.538 0.002 . 187 17 17 PRO CA C 63.180 0.000 . 188 17 17 PRO CB C 31.274 0.000 . 189 18 18 VAL H H 7.501 0.002 . 190 18 18 VAL HA H 4.050 0.001 . 191 18 18 VAL HB H 1.982 0.000 . 192 18 18 VAL HG1 H 0.821 0.000 . 193 18 18 VAL HG2 H 0.800 0.001 . 194 18 18 VAL CA C 61.831 0.000 . 195 18 18 VAL CB C 32.977 0.000 . 196 18 18 VAL CG1 C 20.789 0.000 . 197 18 18 VAL CG2 C 19.690 0.000 . 198 18 18 VAL N N 116.772 0.000 . 199 19 19 TRP H H 7.598 0.002 . 200 19 19 TRP HA H 4.678 0.002 . 201 19 19 TRP HB2 H 3.311 0.001 . 202 19 19 TRP HB3 H 3.219 0.000 . 203 19 19 TRP HD1 H 7.149 0.000 . 204 19 19 TRP HE3 H 7.602 0.000 . 205 19 19 TRP HZ2 H 7.076 0.000 . 206 19 19 TRP HZ3 H 7.149 0.001 . 207 19 19 TRP HH2 H 7.404 0.000 . 208 19 19 TRP CA C 56.478 0.000 . 209 19 19 TRP CB C 29.598 0.025 . 210 19 19 TRP N N 123.963 0.000 . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H TOCSY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C CA 2 N HN 3 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 30442 >> _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 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 >> 1 4.468 8.715 1 T 8.058e+05 0.00e+00 a 0 20 18 0 >> 2 4.135 8.349 1 T 1.861e+06 0.00e+00 a 0 39 37 0 >> 4 4.677 7.598 1 T 5.246e+05 0.00e+00 a 0 353 351 0 >> 5 4.049 7.500 1 T 2.854e+06 0.00e+00 a 0 335 333 0 >> 6 4.394 3.406 1 T 1.379e+06 0.00e+00 a 0 4 13 0 >> 7 4.395 3.384 1 T 1.352e+06 0.00e+00 a 0 4 14 0 >> 8 4.162 7.585 1 T 1.517e+06 0.00e+00 a 0 91 89 0 >> 9 3.978 7.848 1 T 1.161e+06 0.00e+00 a 0 113 111 0 >> 10 4.118 7.567 1 T 1.405e+06 0.00e+00 a 0 139 137 0 >> 11 4.024 7.964 1 T 5.178e+05 0.00e+00 a 0 161 159 0 >> 12 4.086 8.030 1 T 9.256e+05 0.00e+00 a 0 171 169 0 >> 14 4.088 7.721 1 T 1.371e+06 0.00e+00 a 0 193 191 0 >> 15 4.337 3.665 1 T 4.420e+05 0.00e+00 a 0 319 328 0 >> 16 4.338 3.537 1 T 4.814e+05 0.00e+00 a 0 319 329 0 >> 17 4.524 7.859 1 T 9.734e+05 0.00e+00 a 0 309 307 0 >> 18 4.163 7.657 1 T 2.312e+06 0.00e+00 a 0 288 286 0 >> 19 4.230 7.752 1 T 1.619e+06 0.00e+00 a 0 262 260 0 >> 20 4.171 7.680 1 T 7.267e+05 0.00e+00 a 0 252 250 0 >> 21 4.091 8.054 1 T 7.353e+05 0.00e+00 a 0 242 240 0 >> 23 4.137 8.046 1 T 2.047e+06 0.00e+00 a 0 65 63 0 >> 24 4.155 8.030 1 T 1.211e+06 0.00e+00 a 0 220 218 0 >> 25 4.089 7.158 1 T 2.503e+05 0.00e+00 a 0 193 207 0 >> 26 4.397 2.470 1 T 5.533e+05 0.00e+00 a 0 4 6 0 >> 27 4.396 2.078 1 T 4.309e+05 0.00e+00 a 0 4 10 0 >> 28 4.396 2.040 1 T 4.880e+05 0.00e+00 a 0 4 11 0 >> 29 4.396 1.993 1 T 2.334e+05 0.00e+00 a 0 4 7 0 >> 30 3.383 2.471 1 T 5.955e+05 0.00e+00 a 0 14 6 0 >> 31 3.409 2.471 1 T 6.079e+05 0.00e+00 a 0 13 6 0 >> 32 3.382 2.077 1 T 5.503e+05 0.00e+00 a 0 14 10 0 >> 33 3.410 2.078 1 T 6.056e+05 0.00e+00 a 0 13 10 0 >> 34 3.382 2.042 1 T 1.711e+06 0.00e+00 a 0 14 11 0 >> 35 3.410 2.041 1 T 1.712e+06 0.00e+00 a 0 13 11 0 >> 36 3.383 1.993 1 T 4.576e+05 0.00e+00 a 0 14 7 0 >> 37 3.410 1.994 1 T 4.911e+05 0.00e+00 a 0 13 7 0 >> 38 2.463 3.384 1 T 8.428e+05 0.00e+00 a 0 6 14 0 >> 39 2.077 3.383 1 T 9.020e+05 0.00e+00 a 0 10 14 0 >> 40 2.042 3.384 1 T 1.805e+06 0.00e+00 a 0 11 14 0 >> 41 1.993 3.383 1 T 7.676e+05 0.00e+00 a 0 7 14 0 >> 42 2.464 3.406 1 T 9.376e+05 0.00e+00 a 0 6 13 0 >> 43 2.076 3.405 1 T 9.919e+05 0.00e+00 a 0 10 13 0 >> 44 2.042 3.406 1 T 1.947e+06 0.00e+00 a 0 11 13 0 >> 45 1.993 3.406 1 T 7.992e+05 0.00e+00 a 0 7 13 0 >> 46 2.589 8.715 1 T 4.869e+05 0.00e+00 a 0 26 18 0 >> 47 2.555 8.716 1 T 4.541e+05 0.00e+00 a 0 27 18 0 >> 48 2.111 8.715 1 T 2.499e+05 0.00e+00 a 0 22 18 0 >> 49 2.037 8.714 1 T 2.589e+05 0.00e+00 a 0 23 18 0 >> 51 2.961 8.348 1 T 5.987e+04 0.00e+00 a 0 53 37 0 >> 52 2.938 8.348 1 T 6.640e+04 0.00e+00 a 0 54 37 0 >> 53 1.819 8.349 1 T 4.995e+05 0.00e+00 a 0 41 37 0 >> 54 1.772 8.349 1 T 8.140e+05 0.00e+00 a 0 42 37 0 >> 55 1.693 8.349 1 T 2.115e+05 0.00e+00 a 0 49 37 0 >> 56 1.670 8.349 1 T 2.567e+05 0.00e+00 a 0 50 37 0 >> 57 1.481 8.349 1 T 2.703e+05 0.00e+00 a 0 45 37 0 >> 58 1.395 8.349 1 T 2.753e+05 0.00e+00 a 0 46 37 0 >> 59 1.677 7.586 1 T 6.369e+05 0.00e+00 a 0 93 89 0 >> 60 1.655 7.587 1 T 7.612e+05 0.00e+00 a 0 94 89 0 >> 61 1.592 7.587 1 T 7.371e+05 0.00e+00 a 0 97 89 0 >> 62 0.904 7.587 1 T 2.171e+05 0.00e+00 a 0 98 89 0 >> 63 0.860 7.586 1 T 2.199e+05 0.00e+00 a 0 99 89 0 >> 64 2.946 8.047 1 T 4.351e+04 0.00e+00 a 0 80 63 0 >> 65 2.920 8.048 1 T 4.384e+04 0.00e+00 a 0 79 63 0 >> 66 1.807 8.047 1 T 7.063e+05 0.00e+00 a 0 67 63 0 >> 67 1.758 8.046 1 T 6.287e+05 0.00e+00 a 0 68 63 0 >> 68 1.680 8.046 1 T 2.378e+05 0.00e+00 a 0 75 63 0 >> 69 1.655 8.048 1 T 2.700e+05 0.00e+00 a 0 76 63 0 >> 70 1.471 8.047 1 T 5.333e+05 0.00e+00 a 0 72 63 0 >> 71 1.373 8.047 1 T 4.319e+05 0.00e+00 a 0 71 63 0 >> 74 1.666 7.849 1 T 9.994e+04 0.00e+00 a 0 123 111 0 >> 75 1.645 7.848 1 T 1.234e+05 0.00e+00 a 0 124 111 0 >> 76 1.511 7.850 1 T 1.723e+05 0.00e+00 a 0 120 111 0 >> 77 1.373 7.848 1 T 1.633e+05 0.00e+00 a 0 119 111 0 >> 78 1.842 7.852 1 T 2.919e+05 0.00e+00 a 0 115 111 0 >> 79 1.794 7.851 1 T 3.944e+05 0.00e+00 a 0 116 111 0 >> 80 1.689 7.566 1 T 6.483e+05 0.00e+00 a 0 141 137 0 >> 81 1.666 7.565 1 T 1.031e+06 0.00e+00 a 0 142 137 0 >> 82 1.619 7.565 1 T 8.861e+05 0.00e+00 a 0 145 137 0 >> 83 0.893 7.566 1 T 2.203e+05 0.00e+00 a 0 146 137 0 >> 84 0.847 7.566 1 T 2.404e+05 0.00e+00 a 0 147 137 0 >> 85 1.443 7.964 1 T 1.325e+06 0.00e+00 a 0 162 159 0 >> 86 0.846 8.029 1 T 1.857e+05 0.00e+00 a 0 178 169 0 >> 87 0.810 8.030 1 T 2.360e+05 0.00e+00 a 0 179 169 0 >> 88 1.787 8.029 1 T 1.159e+06 0.00e+00 a 0 173 169 0 >> 89 1.764 8.029 1 T 1.206e+06 0.00e+00 a 0 174 169 0 >> 91 3.154 7.721 1 T 8.419e+04 0.00e+00 a 0 203 191 0 >> 92 3.114 7.721 1 T 8.652e+04 0.00e+00 a 0 204 191 0 >> 93 1.946 7.721 1 T 7.734e+05 0.00e+00 a 0 195 191 0 >> 94 1.741 7.721 1 T 2.209e+05 0.00e+00 a 0 196 191 0 >> 95 1.663 7.721 1 T 1.782e+05 0.00e+00 a 0 199 191 0 >> 96 1.634 7.721 1 T 1.979e+05 0.00e+00 a 0 200 191 0 >> 97 1.809 8.030 1 T 6.729e+05 0.00e+00 a 0 222 218 0 >> 98 1.777 8.030 1 T 1.259e+06 0.00e+00 a 0 223 218 0 >> 99 1.572 8.030 1 T 2.998e+05 0.00e+00 a 0 226 218 0 >> 100 0.837 8.029 1 T 2.413e+05 0.00e+00 a 0 227 218 0 >> 101 0.819 8.029 1 T 2.360e+05 0.00e+00 a 0 228 218 0 >> 102 1.426 8.054 1 T 1.671e+06 0.00e+00 a 0 243 240 0 >> 103 1.436 7.680 1 T 2.240e+06 0.00e+00 a 0 253 250 0 >> 104 2.968 7.754 1 T 6.375e+04 0.00e+00 a 0 276 260 0 >> 105 2.935 7.752 1 T 6.110e+04 0.00e+00 a 0 277 260 0 >> 106 1.921 7.752 1 T 7.372e+05 0.00e+00 a 0 264 260 0 >> 107 1.864 7.752 1 T 6.171e+05 0.00e+00 a 0 265 260 0 >> 108 1.676 7.753 1 T 3.502e+05 0.00e+00 a 0 272 260 0 >> 109 1.645 7.753 1 T 3.478e+05 0.00e+00 a 0 273 260 0 >> 110 1.483 7.753 1 T 3.457e+05 0.00e+00 a 0 268 260 0 >> 111 1.421 7.752 1 T 2.987e+05 0.00e+00 a 0 269 260 0 >> 112 1.855 7.656 1 T 5.302e+05 0.00e+00 a 0 290 286 0 >> 113 1.151 7.655 1 T 1.491e+05 0.00e+00 a 0 297 286 0 >> 115 0.865 7.656 1 T 9.523e+05 0.00e+00 a 0 291 286 0 >> 116 0.804 7.656 1 T 1.919e+05 0.00e+00 a 0 300 286 0 >> 117 1.311 7.860 1 T 3.011e+06 0.00e+00 a 0 310 307 0 >> 118 4.341 2.016 1 T 7.161e+05 0.00e+00 a 0 319 321 0 >> 119 4.342 1.922 1 T 8.926e+05 0.00e+00 a 0 319 325 0 >> 120 4.341 1.907 1 T 6.859e+05 0.00e+00 a 0 319 326 0 >> 121 4.340 1.710 1 T 5.352e+05 0.00e+00 a 0 319 322 0 >> 122 3.541 2.014 1 T 4.090e+05 0.00e+00 a 0 329 321 0 >> 123 3.670 2.015 1 T 3.438e+05 0.00e+00 a 0 328 321 0 >> 124 3.537 1.923 1 T 7.626e+05 0.00e+00 a 0 329 325 0 >> 125 3.538 1.907 1 T 8.973e+05 0.00e+00 a 0 329 326 0 >> 126 3.667 1.923 1 T 8.098e+05 0.00e+00 a 0 328 325 0 >> 127 3.666 1.907 1 T 9.464e+05 0.00e+00 a 0 328 326 0 >> 128 3.536 1.708 1 T 2.694e+05 0.00e+00 a 0 329 322 0 >> 129 3.667 1.709 1 T 2.664e+05 0.00e+00 a 0 328 322 0 >> 130 2.016 3.666 1 T 3.109e+05 0.00e+00 a 0 321 328 0 >> 131 2.017 3.536 1 T 4.240e+05 0.00e+00 a 0 321 329 0 >> 132 1.922 3.537 1 T 8.797e+05 0.00e+00 a 0 325 329 0 >> 133 1.905 3.536 1 T 8.702e+05 0.00e+00 a 0 326 329 0 >> 134 1.924 3.665 1 T 6.904e+05 0.00e+00 a 0 325 328 0 >> 135 1.905 3.664 1 T 7.540e+05 0.00e+00 a 0 326 328 0 >> 136 1.704 3.666 1 T 3.669e+05 0.00e+00 a 0 322 328 0 >> 137 1.703 3.537 1 T 3.629e+05 0.00e+00 a 0 322 329 0 >> 138 1.981 7.500 1 T 5.339e+05 0.00e+00 a 0 337 333 0 >> 139 0.821 7.501 1 T 1.221e+06 0.00e+00 a 0 338 333 0 >> 140 0.800 7.501 1 T 1.705e+06 0.00e+00 a 0 339 333 0 >> 141 3.310 7.600 1 T 2.250e+06 0.00e+00 a 0 355 351 0 >> 142 3.219 7.601 1 T 2.395e+06 0.00e+00 a 0 356 351 0 >> 143 7.149 7.149 1 T 1.711e+07 0.00e+00 a 0 364 369 0 >> 144 7.076 7.593 1 T 5.944e+05 0.00e+00 a 0 371 351 0 >> 146 7.404 7.596 1 T 2.775e+06 0.00e+00 a 0 372 351 0 >> 147 7.602 7.600 1 T 3.804e+06 0.00e+00 a 0 365 351 0 >> 148 7.151 7.599 1 T 8.021e+05 0.00e+00 a 0 369 351 0 >> 149 2.066 8.715 1 T 3.881e+05 0.00e+00 a 0 30 18 0 >> 150 1.567 8.030 1 T 3.927e+05 0.00e+00 a 0 177 169 0 >> 151 4.713 8.718 1 T 3.521e+05 0.00e+00 a 0 0 0 0 >> 152 3.156 7.157 1 T 1.031e+06 0.00e+00 a 0 203 207 0 >> 153 3.114 7.156 1 T 9.643e+05 0.00e+00 a 0 204 207 0 >> 154 1.946 7.158 1 T 8.146e+05 0.00e+00 a 0 195 207 0 >> 155 1.740 7.159 1 T 4.579e+05 0.00e+00 a 0 196 207 0 >> 156 1.666 7.157 1 T 3.136e+05 0.00e+00 a 0 199 207 0 >> 157 1.629 7.158 1 T 3.207e+05 0.00e+00 a 0 200 207 0 >> 159 1.260 7.639 1 T 2.798e+05 0.00e+00 a 0 0 0 0 >> 160 1.600 7.789 1 T 4.041e+04 0.00e+00 a 0 0 0 0 >> 161 1.843 7.788 1 T 9.793e+04 0.00e+00 a 0 0 0 0 >> 162 2.004 7.850 1 T 7.684e+04 0.00e+00 a 0 0 0 0 >> 163 4.173 7.789 1 T 1.529e+05 0.00e+00 a 0 0 0 0 >> 164 4.209 7.614 1 T 2.970e+05 0.00e+00 a 0 0 0 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 . . C 13 CA . . 7211 Hz . . . 4.7 . . 30442 1 >> 2 . . N 15 HN . . 3267 Hz . . . 4.7 . . 30442 1 >> 3 . . H 1 H . . 7211 Hz . . . 4.7 . . 30442 1 >> >> stop_ >> >>save_ >> ; save_