data_30439 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TFE-induced NMR structure of a novel bioactive peptide (PaDBS1R2) derived from a Pyrobaculum aerophilum ribosomal protein (L39e) ; _BMRB_accession_number 30439 _BMRB_flat_file_name bmr30439.str _Entry_type original _Submission_date 2018-03-20 _Accession_date 2018-03-20 _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" 132 "13C chemical shifts" 73 "15N chemical shifts" 18 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-09-17 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 ; Decoding the function and structure of three peptides derived from a Pyrobaculum aerophilum ribosomal protein ; _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 Chan L. Y. . 3 Candido E. S. . 4 Oshiro K. G.N. . 5 Torres M. T. . 6 'de la Fuente-Nunez' C. . . 7 Felicio M. R. . 8 Ribeiro S. M. . 9 Porto W. F. . 10 Santos N. C. . 11 Lu T. . . 12 Craik D. J. . 13 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 PaDBS1R2 _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 2189.860 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; PMKLLKRLGKKIRLAAAFK ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 MET 3 LYS 4 LEU 5 LEU 6 LYS 7 ARG 8 LEU 9 GLY 10 LYS 11 LYS 12 ILE 13 ARG 14 LEU 15 ALA 16 ALA 17 ALA 18 PHE 19 LYS 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 'Pyrobaculum aerophilum' 178306 Archaea . Pyrobaculum aerophilum 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 '1.0 mM na PaDBS1R2, 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 1.0 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 2.4 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 'chemical shift calculation' '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 4.414 0.002 . 2 1 1 PRO HB2 H 2.474 0.001 . 3 1 1 PRO HB3 H 2.010 0.000 . 4 1 1 PRO HG2 H 2.099 0.001 . 5 1 1 PRO HG3 H 2.058 0.001 . 6 1 1 PRO HD2 H 3.423 0.005 . 7 1 1 PRO HD3 H 3.390 0.001 . 8 1 1 PRO CA C 65.535 0.000 . 9 1 1 PRO CB C 35.551 0.000 . 10 2 2 MET H H 8.807 0.004 . 11 2 2 MET HA H 4.451 0.001 . 12 2 2 MET HB2 H 2.067 0.011 . 13 2 2 MET HB3 H 2.048 0.022 . 14 2 2 MET HG2 H 2.583 0.002 . 15 2 2 MET HE H 2.073 0.003 . 16 2 2 MET CA C 59.857 0.000 . 17 2 2 MET CB C 29.661 0.032 . 18 2 2 MET CG C 35.179 0.000 . 19 2 2 MET CE C 19.900 0.000 . 20 2 2 MET N N 121.101 0.000 . 21 3 3 LYS H H 8.451 0.001 . 22 3 3 LYS HA H 4.153 0.002 . 23 3 3 LYS HB2 H 1.762 0.007 . 24 3 3 LYS HB3 H 1.827 0.009 . 25 3 3 LYS HG2 H 1.478 0.001 . 26 3 3 LYS HG3 H 1.387 0.002 . 27 3 3 LYS HD2 H 1.679 0.001 . 28 3 3 LYS HD3 H 1.694 0.001 . 29 3 3 LYS HE2 H 2.961 0.001 . 30 3 3 LYS HE3 H 2.944 0.001 . 31 3 3 LYS CA C 61.352 0.000 . 32 3 3 LYS CB C 35.838 0.006 . 33 3 3 LYS CG C 28.284 0.008 . 34 3 3 LYS CD C 30.405 0.022 . 35 3 3 LYS CE C 45.297 0.002 . 36 3 3 LYS N N 121.558 0.000 . 37 4 4 LEU H H 7.782 0.002 . 38 4 4 LEU HA H 4.228 0.002 . 39 4 4 LEU HB2 H 1.629 0.001 . 40 4 4 LEU HB3 H 1.621 0.001 . 41 4 4 LEU HG H 1.577 0.002 . 42 4 4 LEU HD1 H 0.909 0.002 . 43 4 4 LEU HD2 H 0.862 0.002 . 44 4 4 LEU CA C 59.620 0.000 . 45 4 4 LEU CB C 45.573 0.008 . 46 4 4 LEU CG C 26.964 0.000 . 47 4 4 LEU CD1 C 27.179 0.000 . 48 4 4 LEU CD2 C 26.237 0.000 . 49 4 4 LEU N N 120.307 0.000 . 50 5 5 LEU H H 7.661 0.003 . 51 5 5 LEU HA H 4.158 0.004 . 52 5 5 LEU HB2 H 1.706 0.002 . 53 5 5 LEU HB3 H 1.695 0.000 . 54 5 5 LEU HG H 1.604 0.001 . 55 5 5 LEU HD1 H 0.909 0.015 . 56 5 5 LEU HD2 H 0.845 0.000 . 57 5 5 LEU CA C 60.119 0.000 . 58 5 5 LEU CB C 45.227 0.000 . 59 5 5 LEU CG C 26.676 0.000 . 60 5 5 LEU CD1 C 27.397 0.000 . 61 5 5 LEU CD2 C 26.519 0.000 . 62 5 5 LEU N N 119.672 0.000 . 63 6 6 LYS H H 7.917 0.001 . 64 6 6 LYS HA H 4.122 0.000 . 65 6 6 LYS HB2 H 1.866 0.002 . 66 6 6 LYS HB3 H 1.810 0.000 . 67 6 6 LYS HG2 H 1.499 0.000 . 68 6 6 LYS HG3 H 1.419 0.000 . 69 6 6 LYS HD2 H 1.673 0.001 . 70 6 6 LYS HD3 H 1.685 0.000 . 71 6 6 LYS HE2 H 2.946 0.000 . 72 6 6 LYS HE3 H 2.959 0.000 . 73 6 6 LYS CA C 61.245 0.000 . 74 6 6 LYS CB C 36.240 0.005 . 75 6 6 LYS CG C 28.492 0.005 . 76 6 6 LYS CD C 30.126 0.001 . 77 6 6 LYS CE C 45.529 0.003 . 78 6 6 LYS N N 118.783 0.000 . 79 7 7 ARG H H 7.860 0.001 . 80 7 7 ARG HA H 4.206 0.005 . 81 7 7 ARG HB2 H 1.887 0.005 . 82 7 7 ARG HB3 H 1.706 0.001 . 83 7 7 ARG HG2 H 1.616 0.005 . 84 7 7 ARG HG3 H 1.636 0.009 . 85 7 7 ARG HD2 H 3.166 0.010 . 86 7 7 ARG HD3 H 3.142 0.004 . 87 7 7 ARG HE H 7.208 0.001 . 88 7 7 ARG CA C 56.195 0.000 . 89 7 7 ARG CB C 30.559 0.003 . 90 7 7 ARG CG C 30.160 0.003 . 91 7 7 ARG CD C 46.231 0.013 . 92 7 7 ARG N N 118.924 0.000 . 93 8 8 LEU H H 8.063 0.001 . 94 8 8 LEU HA H 4.250 0.005 . 95 8 8 LEU HB2 H 1.691 0.003 . 96 8 8 LEU HB3 H 1.717 0.000 . 97 8 8 LEU HG H 1.604 0.001 . 98 8 8 LEU HD1 H 0.890 0.003 . 99 8 8 LEU HD2 H 0.829 0.003 . 100 8 8 LEU CA C 59.624 0.000 . 101 8 8 LEU CB C 45.638 0.006 . 102 8 8 LEU CG C 27.053 0.000 . 103 8 8 LEU CD1 C 27.530 0.000 . 104 8 8 LEU CD2 C 26.023 0.000 . 105 8 8 LEU N N 120.348 0.000 . 106 9 9 GLY H H 8.137 0.001 . 107 9 9 GLY HA2 H 3.889 0.015 . 108 9 9 GLY HA3 H 3.820 0.001 . 109 9 9 GLY CA C 49.734 0.037 . 110 9 9 GLY N N 106.621 0.000 . 111 10 10 LYS H H 7.937 0.001 . 112 10 10 LYS HA H 4.138 0.000 . 113 10 10 LYS HB2 H 1.893 0.003 . 114 10 10 LYS HB3 H 1.831 0.000 . 115 10 10 LYS HG2 H 1.419 0.000 . 116 10 10 LYS HG3 H 1.500 0.000 . 117 10 10 LYS HD2 H 1.695 0.000 . 118 10 10 LYS HD3 H 1.705 0.007 . 119 10 10 LYS HE2 H 2.948 0.000 . 120 10 10 LYS HE3 H 2.959 0.000 . 121 10 10 LYS CA C 61.788 0.000 . 122 10 10 LYS CB C 36.000 0.002 . 123 10 10 LYS CG C 28.372 0.001 . 124 10 10 LYS CD C 30.009 0.002 . 125 10 10 LYS CE C 45.055 0.005 . 126 10 10 LYS N N 120.822 0.000 . 127 11 11 LYS H H 7.930 0.000 . 128 11 11 LYS HA H 4.160 0.000 . 129 11 11 LYS HB2 H 1.820 0.001 . 130 11 11 LYS HB3 H 1.907 0.000 . 131 11 11 LYS HG2 H 1.419 0.000 . 132 11 11 LYS HG3 H 1.501 0.000 . 133 11 11 LYS HD2 H 1.698 0.006 . 134 11 11 LYS HD3 H 1.709 0.000 . 135 11 11 LYS HE2 H 2.935 0.000 . 136 11 11 LYS HE3 H 2.964 0.000 . 137 11 11 LYS CA C 61.479 0.000 . 138 11 11 LYS CB C 35.888 0.000 . 139 11 11 LYS CG C 28.197 0.002 . 140 11 11 LYS CD C 30.324 0.001 . 141 11 11 LYS CE C 45.421 0.004 . 142 11 11 LYS N N 119.429 0.000 . 143 12 12 ILE H H 7.952 0.001 . 144 12 12 ILE HA H 3.946 0.006 . 145 12 12 ILE HB H 1.845 0.002 . 146 12 12 ILE HG12 H 1.149 0.002 . 147 12 12 ILE HG13 H 1.543 0.002 . 148 12 12 ILE HG2 H 0.888 0.002 . 149 12 12 ILE HD1 H 0.826 0.002 . 150 12 12 ILE CA C 65.489 0.000 . 151 12 12 ILE CB C 41.930 0.000 . 152 12 12 ILE CG1 C 31.244 0.021 . 153 12 12 ILE CG2 C 20.222 0.000 . 154 12 12 ILE CD1 C 15.905 0.000 . 155 12 12 ILE N N 119.206 0.000 . 156 13 13 ARG H H 7.885 0.001 . 157 13 13 ARG HA H 4.158 0.003 . 158 13 13 ARG HB2 H 1.702 0.001 . 159 13 13 ARG HB3 H 1.840 0.003 . 160 13 13 ARG HG2 H 1.581 0.002 . 161 13 13 ARG HG3 H 1.611 0.006 . 162 13 13 ARG HD2 H 3.172 0.005 . 163 13 13 ARG HD3 H 3.136 0.003 . 164 13 13 ARG HE H 7.161 0.001 . 165 13 13 ARG CA C 56.945 0.000 . 166 13 13 ARG CB C 30.575 0.000 . 167 13 13 ARG CG C 30.288 0.001 . 168 13 13 ARG CD C 46.544 0.004 . 169 13 13 ARG N N 121.013 0.000 . 170 14 14 LEU H H 7.936 0.001 . 171 14 14 LEU HA H 4.240 0.003 . 172 14 14 LEU HB2 H 1.679 0.000 . 173 14 14 LEU HB3 H 1.735 0.001 . 174 14 14 LEU HG H 1.596 0.001 . 175 14 14 LEU HD1 H 0.900 0.001 . 176 14 14 LEU HD2 H 0.850 0.001 . 177 14 14 LEU CA C 59.876 0.000 . 178 14 14 LEU CB C 45.831 0.005 . 179 14 14 LEU CG C 27.167 0.000 . 180 14 14 LEU CD1 C 27.808 0.000 . 181 14 14 LEU CD2 C 26.882 0.000 . 182 14 14 LEU N N 120.224 0.000 . 183 15 15 ALA H H 7.964 0.001 . 184 15 15 ALA HA H 4.167 0.000 . 185 15 15 ALA HB H 1.419 0.000 . 186 15 15 ALA CA C 60.145 0.000 . 187 15 15 ALA CB C 21.684 0.000 . 188 15 15 ALA N N 122.069 0.000 . 189 16 16 ALA H H 7.903 0.001 . 190 16 16 ALA HA H 4.176 0.007 . 191 16 16 ALA HB H 1.381 0.002 . 192 16 16 ALA CA C 60.868 0.000 . 193 16 16 ALA CB C 21.860 0.000 . 194 16 16 ALA N N 119.923 0.000 . 195 17 17 ALA H H 7.705 0.003 . 196 17 17 ALA HA H 4.202 0.002 . 197 17 17 ALA HB H 1.266 0.003 . 198 17 17 ALA CA C 60.930 0.000 . 199 17 17 ALA CB C 22.084 0.000 . 200 17 17 ALA N N 123.661 0.000 . 201 18 18 PHE H H 7.735 0.001 . 202 18 18 PHE HA H 4.579 0.002 . 203 18 18 PHE HB2 H 3.216 0.001 . 204 18 18 PHE HB3 H 2.998 0.001 . 205 18 18 PHE CA C 60.934 0.000 . 206 18 18 PHE CB C 42.640 0.000 . 207 18 18 PHE N N 117.370 0.000 . 208 19 19 LYS H H 7.704 0.002 . 209 19 19 LYS HA H 4.247 0.000 . 210 19 19 LYS HB2 H 1.757 0.000 . 211 19 19 LYS HB3 H 1.849 0.000 . 212 19 19 LYS HG2 H 1.371 0.000 . 213 19 19 LYS HG3 H 1.426 0.001 . 214 19 19 LYS HD2 H 1.656 0.001 . 215 19 19 LYS HD3 H 1.681 0.000 . 216 19 19 LYS HE2 H 2.935 0.000 . 217 19 19 LYS HE3 H 2.956 0.000 . 218 19 19 LYS CA C 59.749 0.000 . 219 19 19 LYS CB C 36.512 0.005 . 220 19 19 LYS CG C 27.722 0.002 . 221 19 19 LYS CD C 30.292 0.002 . 222 19 19 LYS CE C 45.619 0.014 . 223 19 19 LYS N N 120.226 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 30439 >> _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.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 4.451 8.807 1 T 3.058e+05 0.00e+00 a 0 20 18 0 >> 2 4.414 3.417 1 T 9.589e+05 0.00e+00 a 0 4 13 0 >> 3 4.415 3.392 1 T 1.145e+06 0.00e+00 a 0 4 14 0 >> 4 4.152 8.451 1 T 1.878e+06 0.00e+00 a 0 39 37 0 >> 5 4.229 7.782 1 T 1.497e+06 0.00e+00 a 0 65 63 0 >> 6 4.159 7.662 1 T 1.246e+06 0.00e+00 a 0 87 85 0 >> 7 4.577 7.735 1 T 7.274e+05 0.00e+00 a 0 343 341 0 >> 8 4.246 7.703 1 T 2.937e+06 0.00e+00 a 0 366 364 0 >> 9 4.203 7.705 1 T 2.054e+06 0.00e+00 a 0 333 331 0 >> 10 3.950 7.953 1 T 1.827e+06 0.00e+00 a 0 243 241 0 >> 11 4.156 7.886 1 T 1.521e+06 0.00e+00 a 0 264 262 0 >> 12 4.210 7.860 1 T 1.650e+06 0.00e+00 a 0 135 133 0 >> 13 3.900 8.137 1 T 1.062e+06 0.00e+00 a 0 184 182 0 >> 14 3.820 8.136 1 T 1.199e+06 0.00e+00 a 0 185 182 0 >> 15 4.138 7.937 1 T 2.804e+06 0.00e+00 a 0 191 189 0 >> 16 4.247 8.064 1 T 1.296e+06 0.00e+00 a 0 162 160 0 >> 17 4.242 7.935 1 T 1.438e+06 0.00e+00 a 0 291 289 0 >> 18 4.167 7.963 1 T 6.613e+05 0.00e+00 a 0 313 311 0 >> 19 4.179 7.903 1 T 8.599e+05 0.00e+00 a 0 323 321 0 >> 22 4.160 7.930 1 T 2.389e+06 0.00e+00 a 0 217 215 0 >> 23 4.121 7.918 1 T 2.495e+06 0.00e+00 a 0 109 107 0 >> 24 4.202 7.208 1 T 2.020e+05 0.00e+00 a 0 135 149 0 >> 25 4.159 7.163 1 T 2.645e+05 0.00e+00 a 0 264 278 0 >> 26 2.581 8.806 1 T 2.455e+05 0.00e+00 a 0 26 18 0 >> 28 2.071 8.815 1 T 1.573e+05 0.00e+00 a 0 22 18 0 >> 29 2.074 8.802 1 T 2.320e+05 0.00e+00 a 0 30 18 0 >> 30 2.040 8.806 1 T 8.889e+04 0.00e+00 a 0 23 18 0 >> 31 2.962 8.451 1 T 6.604e+04 0.00e+00 a 0 53 37 0 >> 33 1.680 8.451 1 T 2.619e+05 0.00e+00 a 0 49 37 0 >> 34 1.477 8.451 1 T 2.768e+05 0.00e+00 a 0 45 37 0 >> 35 1.386 8.452 1 T 2.728e+05 0.00e+00 a 0 46 37 0 >> 36 4.413 2.474 1 T 5.672e+05 0.00e+00 a 0 4 6 0 >> 37 4.416 2.098 1 T 4.364e+05 0.00e+00 a 0 4 10 0 >> 38 4.416 2.058 1 T 9.919e+05 0.00e+00 a 0 4 11 0 >> 39 4.415 2.011 1 T 1.526e+05 0.00e+00 a 0 4 7 0 >> 41 0.908 7.782 1 T 2.738e+05 0.00e+00 a 0 72 63 0 >> 42 0.864 7.781 1 T 2.483e+05 0.00e+00 a 0 73 63 0 >> 43 1.708 7.660 1 T 7.134e+05 0.00e+00 a 0 89 85 0 >> 44 1.605 7.660 1 T 4.923e+05 0.00e+00 a 0 93 85 0 >> 45 0.920 7.662 1 T 1.587e+05 0.00e+00 a 0 94 85 0 >> 46 0.845 7.662 1 T 1.346e+05 0.00e+00 a 0 95 85 0 >> 48 2.945 7.915 1 T 7.751e+04 0.00e+00 a 0 123 107 0 >> 50 1.672 7.918 1 T 4.830e+05 0.00e+00 a 0 119 107 0 >> 52 3.157 7.859 1 T 2.560e+05 0.00e+00 a 0 145 133 0 >> 53 1.884 7.859 1 T 7.365e+05 0.00e+00 a 0 137 133 0 >> 54 1.707 7.860 1 T 3.176e+05 0.00e+00 a 0 138 133 0 >> 55 1.628 7.859 1 T 3.262e+05 0.00e+00 a 0 142 133 0 >> 56 1.694 8.063 1 T 9.234e+05 0.00e+00 a 0 164 160 0 >> 57 1.604 8.065 1 T 5.177e+05 0.00e+00 a 0 168 160 0 >> 58 0.892 8.063 1 T 1.399e+05 0.00e+00 a 0 169 160 0 >> 59 0.830 8.064 1 T 1.610e+05 0.00e+00 a 0 170 160 0 >> 60 2.948 7.937 1 T 1.010e+05 0.00e+00 a 0 205 189 0 >> 64 1.596 7.936 1 T 5.705e+05 0.00e+00 a 0 297 289 0 >> 67 1.685 7.919 1 T 4.681e+05 0.00e+00 a 0 120 107 0 >> 71 1.832 8.449 1 T 2.134e+05 0.00e+00 a 0 42 37 0 >> 72 1.757 8.450 1 T 5.008e+05 0.00e+00 a 0 41 37 0 >> 73 1.693 8.450 1 T 2.408e+05 0.00e+00 a 0 50 37 0 >> 74 2.943 8.451 1 T 5.470e+04 0.00e+00 a 0 54 37 0 >> 76 1.629 7.780 1 T 1.524e+06 0.00e+00 a 0 67 63 0 >> 77 1.622 7.781 1 T 1.524e+06 0.00e+00 a 0 68 63 0 >> 78 1.575 7.782 1 T 9.701e+05 0.00e+00 a 0 71 63 0 >> 79 1.695 7.661 1 T 6.938e+05 0.00e+00 a 0 90 85 0 >> 80 3.144 7.860 1 T 2.226e+05 0.00e+00 a 0 146 133 0 >> 81 1.618 7.860 1 T 3.262e+05 0.00e+00 a 0 141 133 0 >> 82 1.717 8.061 1 T 6.728e+05 0.00e+00 a 0 165 160 0 >> 87 1.679 7.936 1 T 1.030e+06 0.00e+00 a 0 293 289 0 >> 89 0.899 7.936 1 T 4.464e+05 0.00e+00 a 0 298 289 0 >> 90 0.849 7.936 1 T 3.687e+05 0.00e+00 a 0 299 289 0 >> 91 1.734 7.935 1 T 9.553e+05 0.00e+00 a 0 294 289 0 >> 92 1.891 7.935 1 T 8.624e+05 0.00e+00 a 0 193 189 0 >> 93 1.831 7.935 1 T 1.047e+06 0.00e+00 a 0 194 189 0 >> 94 1.695 7.936 1 T 1.109e+06 0.00e+00 a 0 201 189 0 >> 95 1.709 7.935 1 T 1.117e+06 0.00e+00 a 0 202 189 0 >> 98 1.867 7.917 1 T 7.676e+05 0.00e+00 a 0 111 107 0 >> 99 1.810 7.917 1 T 8.211e+05 0.00e+00 a 0 112 107 0 >> 100 1.844 7.952 1 T 4.305e+05 0.00e+00 a 0 245 241 0 >> 104 1.150 7.952 1 T 6.645e+04 0.00e+00 a 0 252 241 0 >> 105 1.541 7.951 1 T 6.423e+04 0.00e+00 a 0 253 241 0 >> 108 0.888 7.952 1 T 4.570e+05 0.00e+00 a 0 246 241 0 >> 109 0.826 7.953 1 T 9.036e+04 0.00e+00 a 0 255 241 0 >> 110 3.168 7.885 1 T 1.425e+05 0.00e+00 a 0 274 262 0 >> 111 3.134 7.885 1 T 1.694e+05 0.00e+00 a 0 275 262 0 >> 112 1.837 7.884 1 T 6.998e+05 0.00e+00 a 0 267 262 0 >> 113 1.702 7.884 1 T 2.688e+05 0.00e+00 a 0 266 262 0 >> 115 1.608 7.885 1 T 2.435e+05 0.00e+00 a 0 271 262 0 >> 116 1.579 7.885 1 T 2.043e+05 0.00e+00 a 0 270 262 0 >> 117 1.419 7.965 1 T 2.549e+06 0.00e+00 a 0 314 311 0 >> 118 1.380 7.902 1 T 3.329e+06 0.00e+00 a 0 324 321 0 >> 119 1.268 7.705 1 T 4.111e+06 0.00e+00 a 0 334 331 0 >> 120 3.217 7.735 1 T 1.883e+06 0.00e+00 a 0 345 341 0 >> 121 2.998 7.733 1 T 2.502e+06 0.00e+00 a 0 346 341 0 >> 122 2.956 7.704 1 T 6.787e+04 0.00e+00 a 0 381 364 0 >> 123 2.935 7.702 1 T 6.535e+04 0.00e+00 a 0 380 364 0 >> 124 1.849 7.704 1 T 9.380e+05 0.00e+00 a 0 369 364 0 >> 125 1.757 7.704 1 T 1.144e+06 0.00e+00 a 0 368 364 0 >> 126 1.681 7.704 1 T 6.351e+05 0.00e+00 a 0 377 364 0 >> 127 1.656 7.703 1 T 6.198e+05 0.00e+00 a 0 376 364 0 >> 128 1.427 7.703 1 T 7.718e+05 0.00e+00 a 0 373 364 0 >> 129 1.371 7.703 1 T 6.325e+05 0.00e+00 a 0 372 364 0 >> 131 1.499 7.916 1 T 3.247e+05 0.00e+00 a 0 115 107 0 >> 132 1.419 7.918 1 T 4.299e+05 0.00e+00 a 0 116 107 0 >> 133 2.960 7.917 1 T 8.489e+04 0.00e+00 a 0 124 107 0 >> 134 2.959 7.937 1 T 7.468e+04 0.00e+00 a 0 206 189 0 >> 135 1.499 7.938 1 T 3.645e+05 0.00e+00 a 0 198 189 0 >> 136 1.419 7.937 1 T 2.187e+05 0.00e+00 a 0 197 189 0 >> 137 2.964 7.929 1 T 1.144e+05 0.00e+00 a 0 232 215 0 >> 138 2.935 7.929 1 T 1.204e+05 0.00e+00 a 0 231 215 0 >> 139 1.907 7.930 1 T 8.226e+05 0.00e+00 a 0 220 215 0 >> 140 1.819 7.930 1 T 1.045e+06 0.00e+00 a 0 219 215 0 >> 141 1.709 7.930 1 T 1.021e+06 0.00e+00 a 0 228 215 0 >> 142 1.695 7.929 1 T 1.067e+06 0.00e+00 a 0 227 215 0 >> 143 1.501 7.930 1 T 5.668e+05 0.00e+00 a 0 224 215 0 >> 144 1.419 7.929 1 T 3.535e+05 0.00e+00 a 0 223 215 0 >> 149 7.274 7.398 1 T 8.764e+04 0.00e+00 a 0 0 0 0 >> 151 3.180 7.207 1 T 8.393e+05 0.00e+00 a 0 145 149 0 >> 152 3.136 7.207 1 T 1.277e+06 0.00e+00 a 0 146 149 0 >> 153 3.179 7.159 1 T 1.229e+06 0.00e+00 a 0 274 278 0 >> 154 3.134 7.161 1 T 1.442e+06 0.00e+00 a 0 275 278 0 >> 155 1.893 7.209 1 T 6.103e+05 0.00e+00 a 0 137 149 0 >> 156 1.704 7.207 1 T 4.305e+05 0.00e+00 a 0 138 149 0 >> 157 1.647 7.209 1 T 3.621e+05 0.00e+00 a 0 142 149 0 >> 158 1.610 7.207 1 T 3.434e+05 0.00e+00 a 0 141 149 0 >> 159 1.842 7.162 1 T 8.499e+05 0.00e+00 a 0 267 278 0 >> 160 1.704 7.161 1 T 4.603e+05 0.00e+00 a 0 266 278 0 >> 161 1.618 7.162 1 T 3.413e+05 0.00e+00 a 0 271 278 0 >> 162 1.584 7.163 1 T 4.335e+05 0.00e+00 a 0 270 278 0 >> 164 4.725 8.807 1 T 3.278e+05 0.00e+00 a 0 0 0 0 >> 165 1.240 7.788 1 T 5.545e+04 0.00e+00 a 0 0 0 0 >> 166 1.371 8.029 1 T 4.521e+04 0.00e+00 a 0 0 0 0 >> 170 4.738 7.261 1 T 8.507e+05 0.00e+00 a 0 0 0 0 >> 171 4.735 7.205 1 T 4.286e+05 0.00e+00 a 0 0 0 0 >> 172 3.420 2.474 1 T 5.074e+05 0.00e+00 a 0 13 6 0 >> 173 3.391 2.476 1 T 7.096e+05 0.00e+00 a 0 14 6 0 >> 174 3.419 2.100 1 T 4.999e+05 0.00e+00 a 0 13 10 0 >> 175 3.390 2.099 1 T 4.813e+05 0.00e+00 a 0 14 10 0 >> 176 3.390 2.058 1 T 1.486e+06 0.00e+00 a 0 14 11 0 >> 177 3.421 2.059 1 T 1.397e+06 0.00e+00 a 0 13 11 0 >> 178 3.420 2.010 1 T 4.573e+05 0.00e+00 a 0 13 7 0 >> 179 3.391 2.010 1 T 5.388e+05 0.00e+00 a 0 14 7 0 >> 180 2.472 3.419 1 T 7.151e+05 0.00e+00 a 0 6 13 0 >> 181 2.475 3.389 1 T 8.153e+05 0.00e+00 a 0 6 14 0 >> 182 2.010 3.432 1 T 1.380e+05 0.00e+00 a 0 7 13 0 >> 183 2.010 3.389 1 T 8.513e+05 0.00e+00 a 0 7 14 0 >> 184 2.057 3.390 1 T 1.541e+06 0.00e+00 a 0 11 14 0 >> 185 2.101 3.390 1 T 4.744e+05 0.00e+00 a 0 10 14 0 >> 186 2.056 3.432 1 T 3.138e+05 0.00e+00 a 0 11 13 0 >> 187 2.100 3.430 1 T 2.812e+05 0.00e+00 a 0 10 13 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 . . 30439 1 >> 2 . . N 15 HN . . 3267 Hz . . . 4.7 . . 30439 1 >> 3 . . H 1 H . . 7211 Hz . . . 4.7 . . 30439 1 >> >> stop_ >> >>save_ >> ; save_