data_30441 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TFE-induced NMR structure of a novel bioactive peptide (PaDBS1R7) derived from a Pyrobaculum aerophilum ribosomal protein (L39e) ; _BMRB_accession_number 30441 _BMRB_flat_file_name bmr30441.str _Entry_type original _Submission_date 2018-03-21 _Accession_date 2018-03-21 _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 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" 69 "15N chemical shifts" 17 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 PaDBS1R7 _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 2272.948 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; PMARNKPKILKRILAKIFK ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 MET 3 ALA 4 ARG 5 ASN 6 LYS 7 PRO 8 LYS 9 ILE 10 LEU 11 LYS 12 ARG 13 ILE 14 LEU 15 ALA 16 LYS 17 ILE 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 mM na PaDBS1R7, 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 4.366 0.001 . 2 1 1 PRO HB2 H 2.448 0.003 . 3 1 1 PRO HB3 H 1.993 0.001 . 4 1 1 PRO HG2 H 2.046 0.001 . 5 1 1 PRO HG3 H 2.018 0.000 . 6 1 1 PRO HD2 H 3.393 0.001 . 7 1 1 PRO HD3 H 3.359 0.003 . 8 1 1 PRO CA C 62.226 0.000 . 9 2 2 MET H H 8.659 0.001 . 10 2 2 MET HA H 4.459 0.003 . 11 2 2 MET HB2 H 2.049 0.002 . 12 2 2 MET HB3 H 1.989 0.001 . 13 2 2 MET HG2 H 2.569 0.005 . 14 2 2 MET HG3 H 2.544 0.002 . 15 2 2 MET HE H 2.028 0.020 . 16 2 2 MET CA C 55.783 0.000 . 17 2 2 MET CB C 33.132 0.008 . 18 2 2 MET CG C 31.823 0.021 . 19 2 2 MET CE C 16.598 0.000 . 20 2 2 MET N N 119.847 0.000 . 21 3 3 ALA H H 8.312 0.003 . 22 3 3 ALA HA H 4.293 0.004 . 23 3 3 ALA HB H 1.376 0.002 . 24 3 3 ALA CA C 52.560 0.000 . 25 3 3 ALA CB C 18.948 0.000 . 26 3 3 ALA N N 125.669 0.000 . 27 4 4 ARG H H 8.183 0.002 . 28 4 4 ARG HA H 4.268 0.011 . 29 4 4 ARG HB2 H 1.829 0.002 . 30 4 4 ARG HB3 H 1.744 0.002 . 31 4 4 ARG HG2 H 1.649 0.002 . 32 4 4 ARG HG3 H 1.613 0.001 . 33 4 4 ARG HD2 H 3.186 0.007 . 34 4 4 ARG HD3 H 3.144 0.007 . 35 4 4 ARG HE H 7.168 0.001 . 36 4 4 ARG CA C 55.663 0.000 . 37 4 4 ARG CB C 30.661 0.039 . 38 4 4 ARG CG C 27.079 0.000 . 39 4 4 ARG CD C 43.181 0.000 . 40 4 4 ARG N N 119.297 0.000 . 41 5 5 ASN H H 8.164 0.003 . 42 5 5 ASN HA H 4.725 0.012 . 43 5 5 ASN HB2 H 2.792 0.005 . 44 5 5 ASN HB3 H 2.739 0.003 . 45 5 5 ASN CA C 52.994 0.000 . 46 5 5 ASN CB C 38.715 0.010 . 47 5 5 ASN N N 117.723 0.000 . 48 6 6 LYS H H 8.100 0.002 . 49 6 6 LYS HA H 4.382 0.004 . 50 6 6 LYS HB2 H 1.835 0.003 . 51 6 6 LYS HB3 H 1.790 0.001 . 52 6 6 LYS HG2 H 1.514 0.002 . 53 6 6 LYS HG3 H 1.378 0.001 . 54 6 6 LYS HD2 H 1.697 0.002 . 55 6 6 LYS HD3 H 1.672 0.001 . 56 6 6 LYS HE2 H 2.971 0.001 . 57 6 6 LYS HE3 H 2.950 0.001 . 58 6 6 LYS CA C 57.547 0.000 . 59 6 6 LYS CB C 31.486 0.010 . 60 6 6 LYS CG C 25.149 0.000 . 61 6 6 LYS CD C 29.044 0.010 . 62 6 6 LYS CE C 41.956 0.004 . 63 6 6 LYS N N 121.383 0.000 . 64 7 7 PRO HA H 4.311 0.002 . 65 7 7 PRO HB2 H 2.303 0.001 . 66 7 7 PRO HB3 H 1.857 0.002 . 67 7 7 PRO HG2 H 2.067 0.002 . 68 7 7 PRO HG3 H 1.970 0.002 . 69 7 7 PRO HD2 H 3.734 0.001 . 70 7 7 PRO HD3 H 3.654 0.002 . 71 7 7 PRO CA C 64.877 0.000 . 72 8 8 LYS H H 7.852 0.001 . 73 8 8 LYS HA H 4.042 0.001 . 74 8 8 LYS HB2 H 1.871 0.002 . 75 8 8 LYS HB3 H 1.824 0.001 . 76 8 8 LYS HG2 H 1.406 0.000 . 77 8 8 LYS HG3 H 1.541 0.000 . 78 8 8 LYS HD2 H 1.672 0.002 . 79 8 8 LYS HD3 H 1.698 0.000 . 80 8 8 LYS CA C 58.730 0.000 . 81 8 8 LYS CB C 32.133 0.003 . 82 8 8 LYS CG C 25.307 0.003 . 83 8 8 LYS CD C 29.221 0.003 . 84 8 8 LYS N N 119.951 0.000 . 85 9 9 ILE H H 7.619 0.001 . 86 9 9 ILE HA H 3.890 0.001 . 87 9 9 ILE HB H 1.962 0.001 . 88 9 9 ILE HG12 H 1.173 0.001 . 89 9 9 ILE HG2 H 0.902 0.002 . 90 9 9 ILE HD1 H 0.828 0.002 . 91 9 9 ILE CA C 61.929 0.000 . 92 9 9 ILE CB C 38.232 0.000 . 93 9 9 ILE CG1 C 28.127 0.000 . 94 9 9 ILE CG2 C 16.910 0.000 . 95 9 9 ILE CD1 C 12.381 0.000 . 96 9 9 ILE N N 116.461 0.000 . 97 10 10 LEU H H 7.833 0.001 . 98 10 10 LEU HA H 4.066 0.002 . 99 10 10 LEU HB2 H 1.645 0.000 . 100 10 10 LEU HB3 H 1.631 0.002 . 101 10 10 LEU HG H 1.605 0.001 . 102 10 10 LEU HD1 H 0.883 0.003 . 103 10 10 LEU HD2 H 0.840 0.001 . 104 10 10 LEU CA C 57.748 0.000 . 105 10 10 LEU CB C 41.800 0.007 . 106 10 10 LEU CG C 27.322 0.000 . 107 10 10 LEU CD1 C 23.521 0.000 . 108 10 10 LEU CD2 C 24.972 0.000 . 109 10 10 LEU N N 120.807 0.000 . 110 11 11 LYS H H 7.861 0.001 . 111 11 11 LYS HA H 3.891 0.002 . 112 11 11 LYS HB2 H 1.872 0.002 . 113 11 11 LYS HB3 H 1.826 0.001 . 114 11 11 LYS HG2 H 1.538 0.008 . 115 11 11 LYS HG3 H 1.403 0.002 . 116 11 11 LYS HD2 H 1.688 0.001 . 117 11 11 LYS HD3 H 1.671 0.001 . 118 11 11 LYS HE2 H 2.984 0.000 . 119 11 11 LYS HE3 H 2.964 0.001 . 120 11 11 LYS CA C 60.040 0.000 . 121 11 11 LYS CB C 32.303 0.000 . 122 11 11 LYS CG C 25.522 0.002 . 123 11 11 LYS CD C 29.415 0.007 . 124 11 11 LYS CE C 42.221 0.000 . 125 11 11 LYS N N 118.206 0.000 . 126 12 12 ARG H H 7.506 0.003 . 127 12 12 ARG HA H 4.068 0.001 . 128 12 12 ARG HB2 H 1.959 0.004 . 129 12 12 ARG HB3 H 1.770 0.005 . 130 12 12 ARG HG2 H 1.636 0.001 . 131 12 12 ARG HG3 H 1.671 0.001 . 132 12 12 ARG HD2 H 3.126 0.000 . 133 12 12 ARG HD3 H 3.151 0.001 . 134 12 12 ARG HE H 7.187 0.001 . 135 12 12 ARG CA C 58.769 0.000 . 136 12 12 ARG CB C 30.043 0.000 . 137 12 12 ARG CG C 27.261 0.006 . 138 12 12 ARG CD C 43.005 0.004 . 139 12 12 ARG N N 117.082 0.000 . 140 13 13 ILE H H 7.844 0.007 . 141 13 13 ILE HA H 3.734 0.002 . 142 13 13 ILE HB H 1.965 0.001 . 143 13 13 ILE HG12 H 1.091 0.002 . 144 13 13 ILE HG2 H 0.859 0.005 . 145 13 13 ILE HD1 H 0.793 0.003 . 146 13 13 ILE CA C 64.768 0.000 . 147 13 13 ILE CB C 38.408 0.000 . 148 13 13 ILE CG1 C 28.388 0.000 . 149 13 13 ILE CG2 C 16.331 0.000 . 150 13 13 ILE CD1 C 12.357 0.000 . 151 13 13 ILE N N 116.562 0.000 . 152 14 14 LEU H H 8.384 0.002 . 153 14 14 LEU HA H 4.075 0.001 . 154 14 14 LEU HB2 H 1.859 0.002 . 155 14 14 LEU HB3 H 1.825 0.002 . 156 14 14 LEU HG H 1.487 0.001 . 157 14 14 LEU CA C 57.765 0.000 . 158 14 14 LEU CB C 41.430 0.000 . 159 14 14 LEU CG C 24.910 0.000 . 160 14 14 LEU N N 119.051 0.000 . 161 15 15 ALA H H 7.723 0.004 . 162 15 15 ALA HA H 4.137 0.008 . 163 15 15 ALA HB H 1.479 0.001 . 164 15 15 ALA CA C 54.444 0.000 . 165 15 15 ALA CB C 18.115 0.000 . 166 15 15 ALA N N 118.911 0.000 . 167 16 16 LYS H H 7.609 0.005 . 168 16 16 LYS HA H 4.139 0.005 . 169 16 16 LYS HB2 H 1.987 0.000 . 170 16 16 LYS HB3 H 1.928 0.003 . 171 16 16 LYS HG2 H 1.441 0.000 . 172 16 16 LYS HG3 H 1.524 0.000 . 173 16 16 LYS HD2 H 1.681 0.000 . 174 16 16 LYS HD3 H 1.651 0.000 . 175 16 16 LYS HE2 H 2.965 0.001 . 176 16 16 LYS HE3 H 2.935 0.000 . 177 16 16 LYS CA C 57.754 0.000 . 178 16 16 LYS CB C 32.340 0.005 . 179 16 16 LYS CG C 24.823 0.007 . 180 16 16 LYS CD C 28.755 0.002 . 181 16 16 LYS CE C 41.670 0.000 . 182 16 16 LYS N N 118.190 0.000 . 183 17 17 ILE H H 7.716 0.003 . 184 17 17 ILE HA H 3.854 0.011 . 185 17 17 ILE HB H 1.632 0.001 . 186 17 17 ILE HG12 H 1.022 0.002 . 187 17 17 ILE HG13 H 0.682 0.003 . 188 17 17 ILE HG2 H 0.411 0.003 . 189 17 17 ILE HD1 H 0.387 0.001 . 190 17 17 ILE CA C 63.390 0.000 . 191 17 17 ILE CB C 41.528 0.000 . 192 17 17 ILE CG1 C 27.303 0.000 . 193 17 17 ILE CG2 C 16.293 0.000 . 194 17 17 ILE CD1 C 16.238 0.000 . 195 17 17 ILE N N 117.133 0.000 . 196 18 18 PHE H H 8.043 0.002 . 197 18 18 PHE HA H 4.593 0.005 . 198 18 18 PHE HB2 H 3.210 0.001 . 199 18 18 PHE HB3 H 2.913 0.005 . 200 18 18 PHE CA C 58.200 0.000 . 201 18 18 PHE CB C 38.972 0.019 . 202 18 18 PHE N N 118.762 0.000 . 203 19 19 LYS H H 7.653 0.003 . 204 19 19 LYS HA H 4.263 0.005 . 205 19 19 LYS HB2 H 1.851 0.001 . 206 19 19 LYS HB3 H 1.907 0.001 . 207 19 19 LYS HG2 H 1.426 0.001 . 208 19 19 LYS HG3 H 1.386 0.001 . 209 19 19 LYS HD2 H 1.663 0.000 . 210 19 19 LYS HD3 H 1.687 0.001 . 211 19 19 LYS HE2 H 2.969 0.001 . 212 19 19 LYS HE3 H 2.996 0.000 . 213 19 19 LYS CA C 56.372 0.000 . 214 19 19 LYS CB C 32.036 0.002 . 215 19 19 LYS CG C 24.614 0.000 . 216 19 19 LYS CD C 28.905 0.003 . 217 19 19 LYS CE C 41.909 0.001 . 218 19 19 LYS N N 121.377 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 30441 >> _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 4.462 8.658 1 T 1.923e+06 0.00e+00 a 0 20 18 0 >> 2 4.366 3.391 1 T 7.140e+05 0.00e+00 a 0 4 13 0 >> 3 4.367 3.360 1 T 5.528e+05 0.00e+00 a 0 4 14 0 >> 4 4.295 8.310 1 T 9.946e+05 0.00e+00 a 0 39 37 0 >> 5 4.262 8.183 1 T 2.001e+06 0.00e+00 a 0 49 47 0 >> 6 4.734 8.162 1 T 8.817e+05 0.00e+00 a 0 76 74 0 >> 7 4.382 8.100 1 T 1.394e+06 0.00e+00 a 0 91 89 0 >> 8 4.309 3.735 1 T 3.767e+05 0.00e+00 a 0 117 126 0 >> 9 4.310 3.654 1 T 2.742e+05 0.00e+00 a 0 117 127 0 >> 10 4.041 7.852 1 T 8.324e+05 0.00e+00 a 0 133 131 0 >> 11 3.891 7.619 1 T 1.553e+06 0.00e+00 a 0 159 157 0 >> 12 4.067 7.833 1 T 6.481e+05 0.00e+00 a 0 180 178 0 >> 13 3.893 7.861 1 T 6.851e+05 0.00e+00 a 0 202 200 0 >> 14 4.068 7.506 1 T 1.214e+06 0.00e+00 a 0 228 226 0 >> 15 4.593 8.043 1 T 7.037e+05 0.00e+00 a 0 355 353 0 >> 16 4.267 7.652 1 T 2.295e+06 0.00e+00 a 0 378 376 0 >> 17 3.861 7.715 1 T 1.568e+06 0.00e+00 a 0 334 332 0 >> 18 3.735 7.841 1 T 8.804e+05 0.00e+00 a 0 255 253 0 >> 19 4.075 8.383 1 T 4.791e+05 0.00e+00 a 0 276 274 0 >> 20 4.143 7.721 1 T 4.523e+05 0.00e+00 a 0 298 296 0 >> 21 4.143 7.607 1 T 1.514e+06 0.00e+00 a 0 308 306 0 >> 22 4.312 2.303 1 T 3.667e+05 0.00e+00 a 0 117 119 0 >> 23 4.311 2.066 1 T 3.243e+05 0.00e+00 a 0 117 123 0 >> 24 4.311 1.969 1 T 2.693e+05 0.00e+00 a 0 117 124 0 >> 25 4.312 1.856 1 T 2.426e+05 0.00e+00 a 0 117 120 0 >> 26 4.366 2.448 1 T 5.000e+05 0.00e+00 a 0 4 6 0 >> 27 4.366 2.047 1 T 3.713e+05 0.00e+00 a 0 4 10 0 >> 28 4.366 2.017 1 T 5.069e+05 0.00e+00 a 0 4 11 0 >> 29 4.364 1.992 1 T 3.640e+05 0.00e+00 a 0 4 7 0 >> 31 4.721 8.658 1 T 2.194e+05 0.00e+00 a 0 0 0 0 >> 32 4.263 7.169 1 T 2.362e+05 0.00e+00 a 0 49 63 0 >> 33 4.067 7.187 1 T 2.167e+05 0.00e+00 a 0 228 242 0 >> 34 6.760 7.430 1 T 2.026e+06 0.00e+00 a 0 0 0 0 >> 35 2.574 8.657 1 T 1.120e+06 0.00e+00 a 0 26 18 0 >> 36 2.547 8.659 1 T 1.317e+06 0.00e+00 a 0 27 18 0 >> 37 2.049 8.659 1 T 5.742e+05 0.00e+00 a 0 22 18 0 >> 38 2.017 8.659 1 T 8.657e+05 0.00e+00 a 0 30 18 0 >> 39 1.989 8.658 1 T 7.338e+05 0.00e+00 a 0 23 18 0 >> 40 1.378 8.313 1 T 3.599e+06 0.00e+00 a 0 40 37 0 >> 41 3.393 2.449 1 T 4.897e+05 0.00e+00 a 0 13 6 0 >> 42 3.363 2.449 1 T 3.991e+05 0.00e+00 a 0 14 6 0 >> 43 3.392 2.047 1 T 5.036e+05 0.00e+00 a 0 13 10 0 >> 44 3.393 2.018 1 T 1.582e+06 0.00e+00 a 0 13 11 0 >> 45 3.393 1.992 1 T 5.984e+05 0.00e+00 a 0 13 7 0 >> 46 3.363 2.047 1 T 5.334e+05 0.00e+00 a 0 14 10 0 >> 47 3.363 2.018 1 T 1.455e+06 0.00e+00 a 0 14 11 0 >> 48 3.363 1.992 1 T 5.566e+05 0.00e+00 a 0 14 7 0 >> 49 2.451 3.396 1 T 5.181e+05 0.00e+00 a 0 6 13 0 >> 50 2.451 3.357 1 T 3.430e+05 0.00e+00 a 0 6 14 0 >> 51 2.046 3.395 1 T 7.122e+05 0.00e+00 a 0 10 13 0 >> 52 2.017 3.394 1 T 1.087e+06 0.00e+00 a 0 11 13 0 >> 53 1.994 3.395 1 T 9.725e+05 0.00e+00 a 0 7 13 0 >> 54 2.045 3.357 1 T 7.050e+05 0.00e+00 a 0 10 14 0 >> 55 2.018 3.356 1 T 8.933e+05 0.00e+00 a 0 11 14 0 >> 56 1.993 3.358 1 T 5.082e+05 0.00e+00 a 0 7 14 0 >> 57 3.188 8.183 1 T 2.582e+05 0.00e+00 a 0 59 47 0 >> 58 3.148 8.183 1 T 2.553e+05 0.00e+00 a 0 60 47 0 >> 59 1.828 8.183 1 T 4.979e+05 0.00e+00 a 0 51 47 0 >> 60 1.745 8.182 1 T 7.001e+05 0.00e+00 a 0 52 47 0 >> 61 1.647 8.182 1 T 6.249e+05 0.00e+00 a 0 55 47 0 >> 62 1.614 8.182 1 T 6.252e+05 0.00e+00 a 0 56 47 0 >> 63 2.789 8.164 1 T 1.473e+06 0.00e+00 a 0 78 74 0 >> 64 2.738 8.164 1 T 1.628e+06 0.00e+00 a 0 79 74 0 >> 65 1.833 8.100 1 T 5.302e+05 0.00e+00 a 0 93 89 0 >> 66 1.789 8.100 1 T 5.630e+05 0.00e+00 a 0 94 89 0 >> 67 1.698 8.100 1 T 1.667e+05 0.00e+00 a 0 101 89 0 >> 68 1.672 8.099 1 T 1.625e+05 0.00e+00 a 0 102 89 0 >> 69 1.514 8.100 1 T 2.090e+05 0.00e+00 a 0 97 89 0 >> 70 1.377 8.100 1 T 2.175e+05 0.00e+00 a 0 98 89 0 >> 71 3.735 2.302 1 T 1.827e+05 0.00e+00 a 0 126 119 0 >> 72 3.654 2.303 1 T 2.251e+05 0.00e+00 a 0 127 119 0 >> 73 3.735 2.064 1 T 2.517e+05 0.00e+00 a 0 126 123 0 >> 74 3.654 2.066 1 T 2.577e+05 0.00e+00 a 0 127 123 0 >> 75 3.735 1.969 1 T 5.687e+05 0.00e+00 a 0 126 124 0 >> 76 3.654 1.968 1 T 1.736e+05 0.00e+00 a 0 127 124 0 >> 77 3.736 1.856 1 T 2.144e+05 0.00e+00 a 0 126 120 0 >> 78 3.655 1.856 1 T 1.937e+05 0.00e+00 a 0 127 120 0 >> 79 2.305 3.734 1 T 2.244e+05 0.00e+00 a 0 119 126 0 >> 80 2.304 3.655 1 T 2.320e+05 0.00e+00 a 0 119 127 0 >> 81 2.067 3.652 1 T 3.093e+05 0.00e+00 a 0 123 127 0 >> 82 2.069 3.732 1 T 2.194e+05 0.00e+00 a 0 123 126 0 >> 83 1.973 3.653 1 T 1.840e+05 0.00e+00 a 0 124 127 0 >> 84 1.969 3.734 1 T 8.773e+05 0.00e+00 a 0 124 126 0 >> 85 1.860 3.653 1 T 1.763e+05 0.00e+00 a 0 120 127 0 >> 86 1.856 3.734 1 T 2.358e+05 0.00e+00 a 0 120 126 0 >> 87 1.869 7.852 1 T 4.071e+05 0.00e+00 a 0 135 131 0 >> 88 1.823 7.852 1 T 4.610e+05 0.00e+00 a 0 136 131 0 >> 89 1.698 7.853 1 T 1.432e+05 0.00e+00 a 0 144 131 0 >> 90 1.673 7.853 1 T 1.479e+05 0.00e+00 a 0 143 131 0 >> 91 1.542 7.852 1 T 1.819e+05 0.00e+00 a 0 140 131 0 >> 92 1.406 7.854 1 T 2.105e+05 0.00e+00 a 0 139 131 0 >> 94 1.174 7.619 1 T 6.354e+04 0.00e+00 a 0 168 157 0 >> 95 0.904 7.618 1 T 3.084e+05 0.00e+00 a 0 162 157 0 >> 96 0.828 7.619 1 T 6.838e+04 0.00e+00 a 0 171 157 0 >> 97 1.962 7.619 1 T 6.776e+05 0.00e+00 a 0 161 157 0 >> 100 1.605 7.833 1 T 3.006e+05 0.00e+00 a 0 186 178 0 >> 101 0.885 7.833 1 T 2.048e+05 0.00e+00 a 0 187 178 0 >> 102 0.840 7.833 1 T 1.890e+05 0.00e+00 a 0 188 178 0 >> 103 1.633 7.833 1 T 5.626e+05 0.00e+00 a 0 183 178 0 >> 104 1.645 7.833 1 T 4.809e+05 0.00e+00 a 0 182 178 0 >> 105 2.971 8.099 1 T 2.355e+04 0.00e+00 a 0 105 89 0 >> 106 2.950 8.099 1 T 2.869e+04 0.00e+00 a 0 106 89 0 >> 107 1.871 7.861 1 T 4.217e+05 0.00e+00 a 0 204 200 0 >> 108 1.825 7.861 1 T 3.512e+05 0.00e+00 a 0 205 200 0 >> 109 1.688 7.860 1 T 1.364e+05 0.00e+00 a 0 212 200 0 >> 110 1.672 7.861 1 T 1.263e+05 0.00e+00 a 0 213 200 0 >> 111 1.541 7.861 1 T 1.659e+05 0.00e+00 a 0 208 200 0 >> 112 1.405 7.860 1 T 1.911e+05 0.00e+00 a 0 209 200 0 >> 113 3.152 7.506 1 T 1.104e+05 0.00e+00 a 0 239 226 0 >> 114 3.126 7.506 1 T 1.107e+05 0.00e+00 a 0 238 226 0 >> 115 1.964 7.505 1 T 5.431e+05 0.00e+00 a 0 230 226 0 >> 116 1.768 7.505 1 T 2.072e+05 0.00e+00 a 0 231 226 0 >> 117 1.671 7.505 1 T 3.322e+05 0.00e+00 a 0 235 226 0 >> 118 1.636 7.505 1 T 2.843e+05 0.00e+00 a 0 234 226 0 >> 119 1.964 7.842 1 T 3.421e+05 0.00e+00 a 0 257 253 0 >> 120 1.092 7.841 1 T 5.181e+04 0.00e+00 a 0 264 253 0 >> 121 0.862 7.841 1 T 2.858e+05 0.00e+00 a 0 258 253 0 >> 122 0.791 7.841 1 T 2.049e+04 0.00e+00 a 0 267 253 0 >> 123 1.857 8.383 1 T 2.792e+05 0.00e+00 a 0 278 274 0 >> 124 1.825 8.383 1 T 3.001e+05 0.00e+00 a 0 279 274 0 >> 125 1.487 8.384 1 T 1.307e+05 0.00e+00 a 0 282 274 0 >> 126 1.479 7.722 1 T 1.464e+06 0.00e+00 a 0 299 296 0 >> 127 2.965 7.608 1 T 1.486e+05 0.00e+00 a 0 322 306 0 >> 128 2.935 7.609 1 T 1.503e+05 0.00e+00 a 0 323 306 0 >> 129 1.987 7.607 1 T 6.452e+05 0.00e+00 a 0 310 306 0 >> 130 1.926 7.608 1 T 7.841e+05 0.00e+00 a 0 311 306 0 >> 131 1.681 7.607 1 T 2.585e+05 0.00e+00 a 0 318 306 0 >> 132 1.651 7.607 1 T 2.925e+05 0.00e+00 a 0 319 306 0 >> 133 1.524 7.607 1 T 3.009e+05 0.00e+00 a 0 315 306 0 >> 134 1.441 7.607 1 T 2.495e+05 0.00e+00 a 0 314 306 0 >> 135 1.631 7.715 1 T 3.795e+05 0.00e+00 a 0 336 332 0 >> 136 1.022 7.715 1 T 9.350e+04 0.00e+00 a 0 343 332 0 >> 137 0.685 7.715 1 T 8.699e+04 0.00e+00 a 0 344 332 0 >> 138 0.411 7.716 1 T 4.396e+05 0.00e+00 a 0 337 332 0 >> 139 0.388 7.716 1 T 3.817e+05 0.00e+00 a 0 346 332 0 >> 140 3.210 8.043 1 T 9.413e+05 0.00e+00 a 0 357 353 0 >> 141 2.913 8.043 1 T 1.440e+06 0.00e+00 a 0 358 353 0 >> 142 2.996 7.652 1 T 1.136e+05 0.00e+00 a 0 393 376 0 >> 143 2.969 7.651 1 T 1.265e+05 0.00e+00 a 0 392 376 0 >> 144 1.907 7.653 1 T 1.144e+06 0.00e+00 a 0 381 376 0 >> 145 1.852 7.652 1 T 9.726e+05 0.00e+00 a 0 380 376 0 >> 146 1.687 7.652 1 T 5.272e+05 0.00e+00 a 0 389 376 0 >> 147 1.663 7.652 1 T 4.365e+05 0.00e+00 a 0 388 376 0 >> 148 1.426 7.652 1 T 7.983e+05 0.00e+00 a 0 384 376 0 >> 149 1.384 7.652 1 T 9.498e+05 0.00e+00 a 0 385 376 0 >> 155 3.190 7.168 1 T 1.447e+06 0.00e+00 a 0 59 63 0 >> 156 3.145 7.168 1 T 1.764e+06 0.00e+00 a 0 60 63 0 >> 157 3.151 7.187 1 T 1.751e+06 0.00e+00 a 0 239 242 0 >> 158 3.125 7.186 1 T 1.504e+06 0.00e+00 a 0 238 242 0 >> 159 1.954 7.188 1 T 5.772e+05 0.00e+00 a 0 230 242 0 >> 160 1.768 7.186 1 T 4.763e+05 0.00e+00 a 0 231 242 0 >> 161 1.673 7.187 1 T 3.664e+05 0.00e+00 a 0 235 242 0 >> 162 1.637 7.186 1 T 5.545e+05 0.00e+00 a 0 234 242 0 >> 163 1.832 7.167 1 T 5.398e+05 0.00e+00 a 0 51 63 0 >> 164 1.742 7.168 1 T 5.748e+05 0.00e+00 a 0 52 63 0 >> 165 1.651 7.167 1 T 7.392e+05 0.00e+00 a 0 55 63 0 >> 166 1.612 7.168 1 T 7.303e+05 0.00e+00 a 0 56 63 0 >> 167 2.984 7.863 1 T 2.196e+04 0.00e+00 a 0 216 200 0 >> 168 2.965 7.863 1 T 2.165e+04 0.00e+00 a 0 217 200 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 . . 30441 1 >> 2 . . N 15 HN . . 3267 Hz . . . 4.7 . . 30441 1 >> 3 . . H 1 H . . 7211 Hz . . . 4.7 . . 30441 1 >> >> stop_ >> >>save_ >> ; save_