data_30440 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TFE-induced NMR structure of a novel bioactive peptide (PaDBS1R3) derived from a Pyrobaculum aerophilum ribosomal protein (L39e) ; _BMRB_accession_number 30440 _BMRB_flat_file_name bmr30440.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" 128 "13C chemical shifts" 71 "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 PaDBS1R3 _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 2143.807 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; PMAKLLPRIKKKILAAAFK ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 MET 3 ALA 4 LYS 5 LEU 6 LEU 7 PRO 8 ARG 9 ILE 10 LYS 11 LYS 12 LYS 13 ILE 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 mM na PaDBS1R3, 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 'chemical shift calculation' 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 4.382 0.002 . 2 1 1 PRO HB2 H 2.459 0.005 . 3 1 1 PRO HB3 H 1.980 0.000 . 4 1 1 PRO HG2 H 2.052 0.000 . 5 1 1 PRO HG3 H 2.011 0.001 . 6 1 1 PRO HD2 H 3.398 0.001 . 7 1 1 PRO HD3 H 3.381 0.001 . 8 1 1 PRO CA C 62.293 0.000 . 9 1 1 PRO CB C 32.463 0.000 . 10 2 2 MET H H 8.645 0.002 . 11 2 2 MET HA H 4.454 0.002 . 12 2 2 MET HB2 H 2.079 0.000 . 13 2 2 MET HB3 H 2.015 0.002 . 14 2 2 MET HG2 H 2.595 0.001 . 15 2 2 MET HG3 H 2.555 0.002 . 16 2 2 MET HE H 2.050 0.004 . 17 2 2 MET CA C 56.224 0.000 . 18 2 2 MET CB C 32.640 0.054 . 19 2 2 MET CG C 31.922 0.005 . 20 2 2 MET CE C 16.487 0.000 . 21 2 2 MET N N 120.280 0.000 . 22 3 3 ALA H H 8.253 0.003 . 23 3 3 ALA HA H 4.162 0.002 . 24 3 3 ALA HB H 1.390 0.002 . 25 3 3 ALA CA C 53.859 0.000 . 26 3 3 ALA CB C 18.628 0.000 . 27 3 3 ALA N N 124.396 0.000 . 28 4 4 LYS H H 7.907 0.001 . 29 4 4 LYS HA H 4.195 0.002 . 30 4 4 LYS HB2 H 1.838 0.010 . 31 4 4 LYS HB3 H 1.750 0.005 . 32 4 4 LYS HG2 H 1.435 0.001 . 33 4 4 LYS HG3 H 1.397 0.001 . 34 4 4 LYS HD2 H 1.695 0.001 . 35 4 4 LYS HD3 H 1.665 0.000 . 36 4 4 LYS HE2 H 2.968 0.001 . 37 4 4 LYS HE3 H 2.944 0.001 . 38 4 4 LYS CA C 57.153 0.000 . 39 4 4 LYS CB C 32.679 0.024 . 40 4 4 LYS CG C 25.205 0.008 . 41 4 4 LYS CD C 29.080 0.000 . 42 4 4 LYS CE C 42.170 0.000 . 43 4 4 LYS N N 116.497 0.000 . 44 5 5 LEU H H 7.705 0.001 . 45 5 5 LEU HA H 4.343 0.004 . 46 5 5 LEU HB2 H 1.646 0.000 . 47 5 5 LEU HB3 H 1.635 0.001 . 48 5 5 LEU HG H 1.617 0.000 . 49 5 5 LEU HD1 H 0.904 0.001 . 50 5 5 LEU HD2 H 0.841 0.000 . 51 5 5 LEU CA C 55.493 0.000 . 52 5 5 LEU CB C 42.954 0.001 . 53 5 5 LEU CG C 27.212 0.000 . 54 5 5 LEU CD1 C 24.120 0.000 . 55 5 5 LEU CD2 C 23.174 0.000 . 56 5 5 LEU N N 122.029 0.000 . 57 6 6 LEU H H 7.675 0.002 . 58 6 6 LEU HA H 4.291 0.002 . 59 6 6 LEU HB2 H 1.769 0.001 . 60 6 6 LEU HB3 H 1.734 0.003 . 61 6 6 LEU HG H 1.625 0.000 . 62 6 6 LEU HD1 H 0.939 0.003 . 63 6 6 LEU HD2 H 0.879 0.001 . 64 6 6 LEU CA C 55.809 0.000 . 65 6 6 LEU CB C 40.220 0.004 . 66 6 6 LEU CG C 27.251 0.000 . 67 6 6 LEU CD1 C 24.112 0.000 . 68 6 6 LEU CD2 C 23.086 0.000 . 69 6 6 LEU N N 120.409 0.000 . 70 7 7 PRO HA H 4.217 0.004 . 71 7 7 PRO HB2 H 2.329 0.004 . 72 7 7 PRO HB3 H 1.822 0.002 . 73 7 7 PRO HG2 H 2.083 0.006 . 74 7 7 PRO HG3 H 1.963 0.006 . 75 7 7 PRO HD2 H 3.714 0.001 . 76 7 7 PRO HD3 H 3.621 0.002 . 77 7 7 PRO CA C 65.880 0.000 . 78 7 7 PRO CB C 31.319 0.000 . 79 8 8 ARG H H 7.457 0.001 . 80 8 8 ARG HA H 4.068 0.004 . 81 8 8 ARG HB2 H 1.975 0.001 . 82 8 8 ARG HB3 H 1.915 0.000 . 83 8 8 ARG HG2 H 1.751 0.001 . 84 8 8 ARG HG3 H 1.656 0.003 . 85 8 8 ARG HD2 H 3.180 0.001 . 86 8 8 ARG HD3 H 3.152 0.002 . 87 8 8 ARG HE H 7.199 0.001 . 88 8 8 ARG CA C 58.583 0.000 . 89 8 8 ARG CB C 30.033 0.000 . 90 8 8 ARG CG C 27.600 0.000 . 91 8 8 ARG CD C 43.391 0.034 . 92 8 8 ARG N N 115.174 0.000 . 93 9 9 ILE H H 7.793 0.002 . 94 9 9 ILE HA H 3.792 0.003 . 95 9 9 ILE HB H 1.953 0.001 . 96 9 9 ILE HG12 H 1.129 0.002 . 97 9 9 ILE HG13 H 1.589 0.001 . 98 9 9 ILE HG2 H 0.889 0.001 . 99 9 9 ILE HD1 H 0.812 0.013 . 100 9 9 ILE CA C 64.095 0.000 . 101 9 9 ILE CB C 38.244 0.000 . 102 9 9 ILE CG1 C 28.303 0.006 . 103 9 9 ILE CG2 C 16.695 0.000 . 104 9 9 ILE CD1 C 12.353 0.000 . 105 9 9 ILE N N 119.933 0.000 . 106 10 10 LYS H H 8.200 0.001 . 107 10 10 LYS HA H 3.890 0.002 . 108 10 10 LYS HB2 H 1.784 0.001 . 109 10 10 LYS HB3 H 1.843 0.002 . 110 10 10 LYS HG2 H 1.335 0.004 . 111 10 10 LYS HG3 H 1.475 0.001 . 112 10 10 LYS HD2 H 1.645 0.000 . 113 10 10 LYS HD3 H 1.625 0.001 . 114 10 10 LYS CA C 59.868 0.000 . 115 10 10 LYS CB C 32.805 0.000 . 116 10 10 LYS CG C 25.345 0.000 . 117 10 10 LYS CD C 29.329 0.004 . 118 10 10 LYS N N 119.698 0.000 . 119 11 11 LYS H H 7.691 0.001 . 120 11 11 LYS HA H 3.947 0.003 . 121 11 11 LYS HB2 H 1.796 0.000 . 122 11 11 LYS HB3 H 1.880 0.001 . 123 11 11 LYS HG2 H 1.438 0.000 . 124 11 11 LYS HG3 H 1.382 0.006 . 125 11 11 LYS HD2 H 1.656 0.000 . 126 11 11 LYS HD3 H 1.679 0.000 . 127 11 11 LYS HE2 H 2.966 0.001 . 128 11 11 LYS HE3 H 2.997 0.000 . 129 11 11 LYS CA C 59.498 0.000 . 130 11 11 LYS CB C 32.647 0.013 . 131 11 11 LYS CG C 24.531 0.010 . 132 11 11 LYS CD C 29.432 0.006 . 133 11 11 LYS CE C 42.345 0.000 . 134 11 11 LYS N N 116.350 0.000 . 135 12 12 LYS H H 7.634 0.001 . 136 12 12 LYS HA H 4.048 0.004 . 137 12 12 LYS HB2 H 1.954 0.002 . 138 12 12 LYS HB3 H 1.988 0.003 . 139 12 12 LYS HG2 H 1.537 0.001 . 140 12 12 LYS HG3 H 1.407 0.001 . 141 12 12 LYS HD2 H 1.663 0.001 . 142 12 12 LYS HD3 H 1.605 0.004 . 143 12 12 LYS HE2 H 2.970 0.000 . 144 12 12 LYS HE3 H 2.986 0.000 . 145 12 12 LYS CA C 59.047 0.000 . 146 12 12 LYS CB C 32.331 0.000 . 147 12 12 LYS CG C 25.254 0.006 . 148 12 12 LYS CD C 29.642 0.005 . 149 12 12 LYS CE C 41.974 0.003 . 150 12 12 LYS N N 119.147 0.000 . 151 13 13 ILE H H 8.079 0.002 . 152 13 13 ILE HA H 3.729 0.003 . 153 13 13 ILE HB H 1.906 0.001 . 154 13 13 ILE HG12 H 1.087 0.001 . 155 13 13 ILE HG2 H 0.852 0.004 . 156 13 13 ILE HD1 H 0.775 0.001 . 157 13 13 ILE CA C 64.725 0.000 . 158 13 13 ILE CB C 38.194 0.000 . 159 13 13 ILE CG1 C 28.351 0.000 . 160 13 13 ILE CG2 C 16.536 0.000 . 161 13 13 ILE CD1 C 12.697 0.000 . 162 13 13 ILE N N 120.178 0.000 . 163 14 14 LEU H H 8.170 0.002 . 164 14 14 LEU HA H 4.084 0.002 . 165 14 14 LEU HB2 H 1.816 0.001 . 166 14 14 LEU HB3 H 1.779 0.003 . 167 14 14 LEU HG H 1.521 0.001 . 168 14 14 LEU HD1 H 0.852 0.002 . 169 14 14 LEU HD2 H 0.828 0.001 . 170 14 14 LEU CA C 57.553 0.000 . 171 14 14 LEU CB C 41.764 0.014 . 172 14 14 LEU CG C 27.958 0.000 . 173 14 14 LEU CD1 C 24.845 0.000 . 174 14 14 LEU CD2 C 22.592 0.000 . 175 14 14 LEU N N 119.887 0.000 . 176 15 15 ALA H H 7.889 0.001 . 177 15 15 ALA HA H 4.139 0.009 . 178 15 15 ALA HB H 1.470 0.002 . 179 15 15 ALA CA C 54.259 0.000 . 180 15 15 ALA CB C 18.169 0.000 . 181 15 15 ALA N N 120.106 0.000 . 182 16 16 ALA H H 7.667 0.001 . 183 16 16 ALA HA H 4.187 0.002 . 184 16 16 ALA HB H 1.451 0.004 . 185 16 16 ALA CA C 53.594 0.000 . 186 16 16 ALA CB C 18.531 0.000 . 187 16 16 ALA N N 119.488 0.000 . 188 17 17 ALA H H 7.889 0.001 . 189 17 17 ALA HA H 4.128 0.002 . 190 17 17 ALA HB H 1.235 0.003 . 191 17 17 ALA CA C 53.347 0.000 . 192 17 17 ALA CB C 18.643 0.000 . 193 17 17 ALA N N 119.825 0.000 . 194 18 18 PHE H H 7.767 0.001 . 195 18 18 PHE HA H 4.564 0.004 . 196 18 18 PHE HB2 H 3.217 0.002 . 197 18 18 PHE HB3 H 2.999 0.005 . 198 18 18 PHE CA C 57.831 0.000 . 199 18 18 PHE CB C 39.199 0.024 . 200 18 18 PHE N N 116.592 0.000 . 201 19 19 LYS H H 7.707 0.001 . 202 19 19 LYS HA H 4.289 0.006 . 203 19 19 LYS HB2 H 1.801 0.001 . 204 19 19 LYS HB3 H 1.880 0.004 . 205 19 19 LYS HG2 H 1.391 0.000 . 206 19 19 LYS HG3 H 1.435 0.001 . 207 19 19 LYS HD2 H 1.658 0.001 . 208 19 19 LYS HD3 H 1.668 0.000 . 209 19 19 LYS HE2 H 2.947 0.001 . 210 19 19 LYS HE3 H 2.994 0.000 . 211 19 19 LYS CA C 58.048 0.000 . 212 19 19 LYS CB C 32.494 0.002 . 213 19 19 LYS CG C 24.706 0.005 . 214 19 19 LYS CD C 29.201 0.002 . 215 19 19 LYS CE C 42.161 0.000 . 216 19 19 LYS N N 119.027 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 30440 >> _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 4.453 8.645 1 T 1.481e+06 0.00e+00 a 0 20 18 0 >> 2 4.381 3.399 1 T 1.398e+06 0.00e+00 a 0 4 13 0 >> 3 4.381 3.381 1 T 1.360e+06 0.00e+00 a 0 4 14 0 >> 4 4.161 8.253 1 T 7.349e+05 0.00e+00 a 0 39 37 0 >> 5 4.193 7.906 1 T 1.937e+06 0.00e+00 a 0 49 47 0 >> 6 4.342 7.706 1 T 1.423e+06 0.00e+00 a 0 75 73 0 >> 7 4.292 7.674 1 T 6.448e+05 0.00e+00 a 0 97 95 0 >> 8 4.219 3.712 1 T 3.994e+05 0.00e+00 a 0 119 128 0 >> 9 4.220 3.620 1 T 2.516e+05 0.00e+00 a 0 119 129 0 >> 10 4.069 7.456 1 T 1.122e+06 0.00e+00 a 0 135 133 0 >> 11 3.792 7.793 1 T 1.243e+06 0.00e+00 a 0 162 160 0 >> 12 3.729 8.080 1 T 1.001e+06 0.00e+00 a 0 261 259 0 >> 13 4.083 8.170 1 T 7.884e+05 0.00e+00 a 0 282 280 0 >> 14 3.892 8.198 1 T 5.827e+05 0.00e+00 a 0 183 181 0 >> 15 3.947 7.691 1 T 9.047e+05 0.00e+00 a 0 209 207 0 >> 16 4.047 7.635 1 T 1.245e+06 0.00e+00 a 0 235 233 0 >> 17 4.562 7.768 1 T 8.793e+05 0.00e+00 a 0 334 332 0 >> 18 4.285 7.705 1 T 2.589e+06 0.00e+00 a 0 357 355 0 >> 20 4.127 7.889 1 T 1.361e+06 0.00e+00 a 0 324 322 0 >> 21 4.146 7.888 1 T 1.104e+06 0.00e+00 a 0 304 302 0 >> 22 4.187 7.667 1 T 8.183e+05 0.00e+00 a 0 314 312 0 >> 24 4.068 7.198 1 T 2.086e+05 0.00e+00 a 0 135 149 0 >> 26 3.180 7.197 1 T 1.280e+06 0.00e+00 a 0 145 149 0 >> 27 3.153 7.199 1 T 1.424e+06 0.00e+00 a 0 146 149 0 >> 28 4.713 8.646 1 T 3.709e+05 0.00e+00 a 0 0 0 0 >> 29 4.382 2.457 1 T 5.476e+05 0.00e+00 a 0 4 6 0 >> 30 4.382 2.051 1 T 6.433e+05 0.00e+00 a 0 4 10 0 >> 31 4.381 2.010 1 T 5.264e+05 0.00e+00 a 0 4 11 0 >> 32 4.382 1.981 1 T 1.932e+05 0.00e+00 a 0 4 7 0 >> 33 4.217 2.332 1 T 3.385e+05 0.00e+00 a 0 119 121 0 >> 34 4.218 2.084 1 T 3.274e+05 0.00e+00 a 0 119 125 0 >> 35 4.216 1.969 1 T 2.038e+05 0.00e+00 a 0 119 126 0 >> 36 4.217 1.825 1 T 4.371e+05 0.00e+00 a 0 119 122 0 >> 37 2.595 8.645 1 T 6.546e+05 0.00e+00 a 0 26 18 0 >> 38 2.554 8.644 1 T 6.346e+05 0.00e+00 a 0 27 18 0 >> 39 2.079 8.644 1 T 3.963e+05 0.00e+00 a 0 22 18 0 >> 40 2.047 8.645 1 T 6.443e+05 0.00e+00 a 0 30 18 0 >> 41 2.014 8.643 1 T 4.450e+05 0.00e+00 a 0 23 18 0 >> 42 1.388 8.254 1 T 1.823e+06 0.00e+00 a 0 40 37 0 >> 43 2.967 7.907 1 T 7.527e+04 0.00e+00 a 0 63 47 0 >> 44 2.945 7.906 1 T 7.601e+04 0.00e+00 a 0 64 47 0 >> 45 1.843 7.906 1 T 4.071e+05 0.00e+00 a 0 51 47 0 >> 46 1.752 7.907 1 T 6.395e+05 0.00e+00 a 0 52 47 0 >> 47 1.696 7.907 1 T 3.006e+05 0.00e+00 a 0 59 47 0 >> 48 1.665 7.906 1 T 3.258e+05 0.00e+00 a 0 60 47 0 >> 49 1.397 7.907 1 T 3.036e+05 0.00e+00 a 0 56 47 0 >> 50 1.434 7.907 1 T 4.035e+05 0.00e+00 a 0 55 47 0 >> 51 1.617 7.705 1 T 1.320e+06 0.00e+00 a 0 81 73 0 >> 52 1.635 7.705 1 T 1.901e+06 0.00e+00 a 0 78 73 0 >> 53 1.646 7.705 1 T 2.012e+06 0.00e+00 a 0 77 73 0 >> 54 0.903 7.705 1 T 2.568e+05 0.00e+00 a 0 82 73 0 >> 55 0.841 7.705 1 T 2.309e+05 0.00e+00 a 0 83 73 0 >> 56 1.768 7.673 1 T 3.201e+05 0.00e+00 a 0 99 95 0 >> 57 1.732 7.674 1 T 2.935e+05 0.00e+00 a 0 100 95 0 >> 58 1.625 7.673 1 T 1.083e+05 0.00e+00 a 0 103 95 0 >> 59 0.941 7.676 1 T 5.454e+04 0.00e+00 a 0 104 95 0 >> 60 0.878 7.673 1 T 3.088e+04 0.00e+00 a 0 105 95 0 >> 61 3.181 7.457 1 T 1.442e+05 0.00e+00 a 0 145 133 0 >> 62 3.149 7.455 1 T 1.587e+05 0.00e+00 a 0 146 133 0 >> 63 1.976 7.457 1 T 3.378e+05 0.00e+00 a 0 137 133 0 >> 64 1.915 7.457 1 T 3.475e+05 0.00e+00 a 0 138 133 0 >> 65 1.752 7.457 1 T 2.458e+05 0.00e+00 a 0 141 133 0 >> 66 1.655 7.459 1 T 2.688e+05 0.00e+00 a 0 142 133 0 >> 67 1.954 7.789 1 T 4.264e+05 0.00e+00 a 0 164 160 0 >> 69 1.129 7.792 1 T 7.432e+04 0.00e+00 a 0 171 160 0 >> 70 0.890 7.792 1 T 3.967e+05 0.00e+00 a 0 165 160 0 >> 71 0.819 7.792 1 T 4.502e+04 0.00e+00 a 0 174 160 0 >> 72 1.842 8.199 1 T 1.087e+05 0.00e+00 a 0 186 181 0 >> 73 1.784 8.199 1 T 1.401e+05 0.00e+00 a 0 185 181 0 >> 74 1.645 8.198 1 T 3.258e+04 0.00e+00 a 0 193 181 0 >> 75 1.625 8.198 1 T 3.567e+04 0.00e+00 a 0 194 181 0 >> 76 1.475 8.199 1 T 6.373e+04 0.00e+00 a 0 190 181 0 >> 77 1.333 8.199 1 T 6.492e+04 0.00e+00 a 0 189 181 0 >> 78 2.997 7.690 1 T 5.414e+04 0.00e+00 a 0 224 207 0 >> 79 2.967 7.691 1 T 6.223e+04 0.00e+00 a 0 223 207 0 >> 80 1.880 7.690 1 T 6.389e+05 0.00e+00 a 0 212 207 0 >> 84 1.438 7.691 1 T 3.359e+05 0.00e+00 a 0 215 207 0 >> 85 1.378 7.691 1 T 1.602e+05 0.00e+00 a 0 216 207 0 >> 86 1.796 7.690 1 T 2.885e+05 0.00e+00 a 0 211 207 0 >> 87 1.679 7.691 1 T 4.317e+05 0.00e+00 a 0 220 207 0 >> 88 1.656 7.690 1 T 6.349e+05 0.00e+00 a 0 219 207 0 >> 89 2.986 7.635 1 T 5.872e+04 0.00e+00 a 0 250 233 0 >> 90 2.970 7.635 1 T 7.153e+04 0.00e+00 a 0 249 233 0 >> 91 1.990 7.635 1 T 5.276e+05 0.00e+00 a 0 238 233 0 >> 92 1.956 7.635 1 T 5.811e+05 0.00e+00 a 0 237 233 0 >> 93 1.663 7.633 1 T 1.852e+05 0.00e+00 a 0 245 233 0 >> 95 1.536 7.633 1 T 1.807e+05 0.00e+00 a 0 241 233 0 >> 96 1.407 7.634 1 T 1.594e+05 0.00e+00 a 0 242 233 0 >> 97 1.907 8.079 1 T 3.731e+05 0.00e+00 a 0 263 259 0 >> 98 1.088 8.081 1 T 4.466e+04 0.00e+00 a 0 270 259 0 >> 99 0.849 8.078 1 T 1.837e+05 0.00e+00 a 0 264 259 0 >> 100 0.775 8.079 1 T 1.747e+03 0.00e+00 a 0 273 259 0 >> 101 1.817 8.170 1 T 4.861e+05 0.00e+00 a 0 284 280 0 >> 102 1.779 8.169 1 T 4.454e+05 0.00e+00 a 0 285 280 0 >> 103 1.522 8.169 1 T 2.945e+05 0.00e+00 a 0 288 280 0 >> 104 0.850 8.167 1 T 2.219e+04 0.00e+00 a 0 289 280 0 >> 105 0.827 8.168 1 T 2.283e+04 0.00e+00 a 0 290 280 0 >> 106 1.471 7.889 1 T 1.853e+06 0.00e+00 a 0 305 302 0 >> 107 1.237 7.888 1 T 3.195e+06 0.00e+00 a 0 325 322 0 >> 108 1.453 7.668 1 T 3.138e+06 0.00e+00 a 0 315 312 0 >> 109 3.216 7.766 1 T 1.710e+06 0.00e+00 a 0 336 332 0 >> 110 2.999 7.766 1 T 2.103e+06 0.00e+00 a 0 337 332 0 >> 111 2.994 7.705 1 T 7.567e+04 0.00e+00 a 0 372 355 0 >> 112 2.946 7.706 1 T 9.581e+04 0.00e+00 a 0 371 355 0 >> 113 1.882 7.707 1 T 1.066e+06 0.00e+00 a 0 360 355 0 >> 114 1.801 7.707 1 T 1.156e+06 0.00e+00 a 0 359 355 0 >> 115 1.668 7.707 1 T 1.691e+06 0.00e+00 a 0 368 355 0 >> 116 1.659 7.706 1 T 1.916e+06 0.00e+00 a 0 367 355 0 >> 117 1.435 7.707 1 T 8.722e+05 0.00e+00 a 0 364 355 0 >> 118 1.391 7.706 1 T 8.424e+05 0.00e+00 a 0 363 355 0 >> 119 3.715 2.330 1 T 1.850e+05 0.00e+00 a 0 128 121 0 >> 120 3.713 2.085 1 T 2.906e+05 0.00e+00 a 0 128 125 0 >> 121 3.714 1.966 1 T 2.031e+05 0.00e+00 a 0 128 126 0 >> 122 3.714 1.823 1 T 1.980e+05 0.00e+00 a 0 128 122 0 >> 123 3.620 2.333 1 T 2.249e+05 0.00e+00 a 0 129 121 0 >> 124 3.621 2.085 1 T 3.056e+05 0.00e+00 a 0 129 125 0 >> 125 3.622 1.965 1 T 1.779e+05 0.00e+00 a 0 129 126 0 >> 126 3.622 1.824 1 T 1.990e+05 0.00e+00 a 0 129 122 0 >> 127 2.329 3.713 1 T 2.434e+05 0.00e+00 a 0 121 128 0 >> 128 2.331 3.624 1 T 2.006e+05 0.00e+00 a 0 121 129 0 >> 129 2.086 3.714 1 T 2.586e+05 0.00e+00 a 0 125 128 0 >> 130 2.089 3.621 1 T 2.903e+05 0.00e+00 a 0 125 129 0 >> 131 1.964 3.622 1 T 1.981e+05 0.00e+00 a 0 126 129 0 >> 132 1.952 3.715 1 T 4.706e+05 0.00e+00 a 0 126 128 0 >> 133 1.819 3.712 1 T 2.295e+05 0.00e+00 a 0 122 128 0 >> 134 1.820 3.623 1 T 1.689e+05 0.00e+00 a 0 122 129 0 >> 135 1.973 7.200 1 T 3.736e+05 0.00e+00 a 0 137 149 0 >> 136 1.915 7.200 1 T 4.397e+05 0.00e+00 a 0 138 149 0 >> 137 1.751 7.197 1 T 4.317e+05 0.00e+00 a 0 141 149 0 >> 138 1.653 7.197 1 T 4.189e+05 0.00e+00 a 0 142 149 0 >> 139 3.215 7.272 1 T 5.707e+04 0.00e+00 a 0 0 0 0 >> 140 2.997 7.275 1 T 5.729e+04 0.00e+00 a 0 0 0 0 >> 141 1.607 7.631 1 T 1.428e+05 0.00e+00 a 0 246 233 0 >> 144 3.381 2.464 1 T 7.052e+05 0.00e+00 a 0 14 6 0 >> 145 3.397 2.463 1 T 7.015e+05 0.00e+00 a 0 13 6 0 >> 146 3.397 2.052 1 T 1.070e+06 0.00e+00 a 0 13 10 0 >> 147 3.381 2.052 1 T 1.081e+06 0.00e+00 a 0 14 10 0 >> 148 3.398 2.011 1 T 9.823e+05 0.00e+00 a 0 0 0 0 >> 149 3.381 2.011 1 T 9.991e+05 0.00e+00 a 0 0 0 0 >> 150 3.398 1.980 1 T 4.352e+05 0.00e+00 a 0 13 7 0 >> 151 3.381 1.981 1 T 4.509e+05 0.00e+00 a 0 14 7 0 >> 152 2.460 3.398 1 T 9.357e+05 0.00e+00 a 0 6 13 0 >> 153 2.461 3.383 1 T 9.230e+05 0.00e+00 a 0 6 14 0 >> 154 2.052 3.380 1 T 1.580e+06 0.00e+00 a 0 10 14 0 >> 155 2.011 3.380 1 T 1.529e+06 0.00e+00 a 0 11 14 0 >> 156 1.980 3.380 1 T 6.903e+05 0.00e+00 a 0 7 14 0 >> 157 1.981 3.399 1 T 6.699e+05 0.00e+00 a 0 7 13 0 >> 158 2.011 3.399 1 T 1.559e+06 0.00e+00 a 0 11 13 0 >> 159 2.051 3.399 1 T 1.708e+06 0.00e+00 a 0 10 13 0 >> 160 1.590 7.794 1 T 2.012e+04 0.00e+00 a 0 172 160 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 . . 30440 1 >> 2 . . N 15 HN . . 3267 Hz . . . 4.7 . . 30440 1 >> 3 . . H 1 H . . 7211 Hz . . . 4.7 . . 30440 1 >> >> stop_ >> >>save_ >> ; save_