data_34411 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Winter flounder 1a in SDS micelles ; _BMRB_accession_number 34411 _BMRB_flat_file_name bmr34411.str _Entry_type original _Submission_date 2019-06-11 _Accession_date 2019-06-11 _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 Mason A. J. . 2 Clarke M. . . 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" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-07-10 original BMRB . stop_ _Original_release_date 2019-10-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Winter flounder 1a in SDS micelles ; _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 Clarke M. . . 2 Mason A. J. . 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 'Pleurocidin-like prepropolypeptide' _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 2178.647 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; WLRRIGKGVKIIGGAALDHL ; loop_ _Residue_seq_code _Residue_label 1 TRP 2 LEU 3 ARG 4 ARG 5 ILE 6 GLY 7 LYS 8 GLY 9 VAL 10 LYS 11 ILE 12 ILE 13 GLY 14 GLY 15 ALA 16 ALA 17 LEU 18 ASP 19 HIS 20 LEU 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 'Winter flounder' 8265 Eukaryota Metazoa Pseudopleuronectes americanus 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 micelle _Details '0.5 mM NA Peptide, 50 mM U-98% SDS d25 SDS, 0.005 % w/w NA TSP, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' SDS 50 mM 'U-98% SDS D-25' TSP 0.005 '% w/w' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name DYNAMO _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio and Kuszewski' . . 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 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _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 7 . 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 H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 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_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D TOCSY' 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 TRP HA H 4.390 . . 2 1 1 TRP HB2 H 3.483 . . 3 1 1 TRP HB3 H 3.350 . . 4 2 2 LEU H H 8.269 . . 5 2 2 LEU HA H 4.172 . . 6 2 2 LEU HB2 H 1.653 . . 7 2 2 LEU HB3 H 1.501 . . 8 2 2 LEU HG H 1.394 . . 9 2 2 LEU HD1 H 0.847 . . 10 2 2 LEU HD2 H 0.847 . . 11 3 3 ARG H H 7.966 . . 12 3 3 ARG HA H 4.134 . . 13 3 3 ARG HB2 H 1.883 . . 14 3 3 ARG HB3 H 1.809 . . 15 4 4 ARG H H 8.074 . . 16 4 4 ARG HA H 4.258 . . 17 4 4 ARG HB2 H 1.879 . . 18 4 4 ARG HB3 H 1.879 . . 19 5 5 ILE H H 8.307 . . 20 5 5 ILE HA H 4.027 . . 21 5 5 ILE HB H 1.815 . . 22 6 6 GLY H H 8.304 . . 23 6 6 GLY HA2 H 3.934 . . 24 6 6 GLY HA3 H 3.934 . . 25 7 7 LYS H H 7.957 . . 26 7 7 LYS HA H 4.013 . . 27 8 8 GLY H H 8.210 . . 28 8 8 GLY HA2 H 3.934 . . 29 8 8 GLY HA3 H 3.934 . . 30 9 9 VAL H H 8.287 . . 31 9 9 VAL HA H 3.675 . . 32 10 10 LYS H H 7.904 . . 33 10 10 LYS HA H 4.063 . . 34 10 10 LYS HB2 H 1.883 . . 35 10 10 LYS HB3 H 1.883 . . 36 10 10 LYS HG2 H 0.928 . . 37 10 10 LYS HG3 H 0.928 . . 38 10 10 LYS HD2 H 1.537 . . 39 10 10 LYS HD3 H 1.537 . . 40 11 11 ILE H H 7.768 . . 41 11 11 ILE HA H 3.953 . . 42 11 11 ILE HB H 2.024 . . 43 11 11 ILE HG2 H 0.914 . . 44 12 12 ILE H H 8.157 . . 45 12 12 ILE HA H 3.812 . . 46 12 12 ILE HB H 1.898 . . 47 12 12 ILE HG2 H 0.910 . . 48 13 13 GLY H H 7.936 . . 49 13 13 GLY HA2 H 3.844 . . 50 13 13 GLY HA3 H 3.844 . . 51 14 14 GLY H H 8.238 . . 52 14 14 GLY HA2 H 3.808 . . 53 14 14 GLY HA3 H 3.808 . . 54 15 15 ALA H H 7.844 . . 55 15 15 ALA HA H 4.324 . . 56 15 15 ALA HB H 1.544 . . 57 16 16 ALA H H 8.467 . . 58 16 16 ALA HA H 4.047 . . 59 16 16 ALA HB H 1.508 . . 60 17 17 LEU H H 7.900 . . 61 17 17 LEU HA H 3.850 . . 62 17 17 LEU HB2 H 2.004 . . 63 17 17 LEU HB3 H 2.004 . . 64 18 18 ASP H H 8.052 . . 65 18 18 ASP HA H 4.493 . . 66 18 18 ASP HB2 H 2.991 . . 67 18 18 ASP HB3 H 2.861 . . 68 19 19 HIS H H 7.996 . . 69 19 19 HIS HA H 4.506 . . 70 19 19 HIS HB2 H 3.420 . . 71 19 19 HIS HB3 H 3.165 . . 72 20 20 LEU H H 7.961 . . 73 20 20 LEU HA H 4.289 . . 74 20 20 LEU HB2 H 1.804 . . 75 20 20 LEU HB3 H 1.614 . . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $software_3 stop_ _Experiment_label '2D TOCSY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H-aliphatic 2 H HN 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 34411 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Chem_shift_reference_ID . >> _Spectral_peak_list.Chem_shift_reference_label . >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D TOCSY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT >>FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %+e %+e %+e %.5f %d %s %4d %4d >> >>NULLVALUE -666 >>NULLSTRING * >> >> 1 552.897 1078.333 1.000 1.000 8.473 4.346 5933.104 3043.191 1.000 1.000 5.499 5.499 551 554 1076 1079 +8.674886e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 1 1 >> 2 578.364 1070.609 1.000 1.000 8.273 4.407 5793.068 3085.667 1.000 1.000 5.499 5.499 576 579 1069 1072 +3.068796e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 2 1 >> 3 572.962 1089.753 1.000 1.000 8.316 4.256 5822.773 2980.401 1.000 1.000 5.499 5.499 571 574 1088 1091 +3.775712e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 3 2 >> 4 581.837 1114.942 1.000 1.000 8.246 4.059 5773.972 2841.893 1.000 1.000 5.499 5.499 580 583 1113 1116 +1.996103e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 4 1 >> 5 572.190 1104.194 1.000 1.000 8.322 4.143 5827.016 2900.990 1.000 1.000 5.499 5.499 570 573 1102 1105 +5.717105e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 3 2 >> 6 596.693 1127.705 1.000 1.000 8.129 3.958 5692.284 2771.715 1.000 1.000 5.499 5.499 595 598 1126 1129 +6.537869e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 5 1 >> 7 591.098 1153.901 1.000 1.000 8.173 3.753 5723.050 2627.667 1.000 1.000 5.499 5.499 589 592 1152 1155 +8.341670e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 6 1 >> 8 572.962 1172.710 1.000 1.000 8.316 3.605 5822.773 2524.248 1.000 1.000 5.499 5.499 571 574 1171 1174 -3.577687e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 7 1 >> 9 603.832 1103.187 1.000 1.000 8.073 4.151 5653.031 2906.530 1.000 1.000 5.499 5.499 602 605 1101 1104 +1.357044e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 8 3 >> 10 606.147 1078.333 1.000 1.000 8.055 4.346 5640.301 3043.191 1.000 1.000 5.499 5.499 604 607 1076 1079 +1.059471e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 8 3 >> 11 606.147 1116.285 1.000 1.000 8.055 4.048 5640.301 2834.505 1.000 1.000 5.499 5.499 604 607 1114 1117 +1.358126e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 8 3 >> 12 624.283 1128.040 1.000 1.000 7.913 3.956 5540.578 2769.869 1.000 1.000 5.499 5.499 622 625 1126 1129 +2.026176e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 9 1 >> 13 632.579 1128.376 1.000 1.000 7.848 3.953 5494.960 2768.022 1.000 1.000 5.499 5.499 631 634 1126 1129 +1.985119e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 10 2 >> 14 632.386 1141.811 1.000 1.000 7.849 3.848 5496.021 2694.151 1.000 1.000 5.499 5.499 630 633 1140 1143 +2.584323e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 10 2 >> 15 624.476 1156.588 1.000 1.000 7.911 3.732 5539.517 2612.893 1.000 1.000 5.499 5.499 622 625 1155 1158 +1.120276e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 11 1 >> 16 612.707 1247.942 1.000 1.000 8.004 3.014 5604.231 2110.571 1.000 1.000 5.499 5.499 611 614 1246 1249 +1.191426e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 12 2 >> 17 612.899 1264.735 1.000 1.000 8.002 2.882 5603.170 2018.232 1.000 1.000 5.499 5.499 611 614 1263 1266 +8.273754e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 12 2 >> 18 617.723 1194.205 1.000 1.000 7.964 3.436 5576.648 2406.054 1.000 1.000 5.499 5.499 616 619 1192 1195 +7.429122e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 13 1 >> 19 617.916 1227.119 1.000 1.000 7.963 3.178 5575.587 2225.071 1.000 1.000 5.499 5.499 616 619 1225 1228 +1.312534e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 14 1 >> 20 617.530 1057.174 1.000 1.000 7.966 4.512 5577.708 3159.538 1.000 1.000 5.499 5.499 616 619 1055 1058 +1.495690e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 15 1 >> 21 616.565 1071.280 1.000 1.000 7.973 4.402 5583.013 3081.973 1.000 1.000 5.499 5.499 615 618 1069 1072 +5.021546e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 16 1 >> 22 616.951 1095.126 1.000 1.000 7.970 4.214 5580.891 2950.853 1.000 1.000 5.499 5.499 615 618 1093 1096 +1.751851e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 17 1 >> 23 582.000 1387.020 1.000 1.000 8.245 1.922 5773.076 1345.826 1.000 1.000 5.499 5.499 580 583 1385 1388 +2.239994e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 18 1 >> 24 588.531 1372.303 1.000 1.000 8.194 2.038 5737.163 1426.751 1.000 1.000 5.499 5.499 587 590 1370 1373 +1.301717e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 19 1 >> 25 582.000 1371.364 1.000 1.000 8.245 2.045 5773.076 1431.916 1.000 1.000 5.499 5.499 580 583 1369 1372 +6.706106e+06 +5.922530e+05 +0.000000e+00 0.00000 1 None 20 1 >> 26 573.062 1435.869 1.000 1.000 8.315 1.538 5822.220 1077.225 1.000 1.000 5.499 5.499 571 574 1434 1437 +2.472404e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 21 2 >> 27 572.891 1416.141 1.000 1.000 8.316 1.693 5823.165 1185.699 1.000 1.000 5.499 5.499 571 574 1414 1417 +1.414232e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 21 2 >> 28 605.547 1414.889 1.000 1.000 8.060 1.703 5643.599 1192.585 1.000 1.000 5.499 5.499 604 607 1413 1416 +1.908009e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 22 3 >> 29 605.375 1425.222 1.000 1.000 8.061 1.622 5644.544 1135.766 1.000 1.000 5.499 5.499 603 606 1423 1426 -4.223894e+06 +5.922530e+05 +0.000000e+00 0.00000 1 None 22 3 >> 30 616.891 1423.970 1.000 1.000 7.971 1.632 5581.224 1142.653 1.000 1.000 5.499 5.499 615 618 1422 1425 +2.146784e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 23 1 >> 31 605.203 1397.040 1.000 1.000 8.063 1.843 5645.489 1290.728 1.000 1.000 5.499 5.499 603 606 1395 1398 +2.219030e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 22 3 >> 32 617.750 1374.495 1.000 1.000 7.964 2.020 5576.499 1414.698 1.000 1.000 5.499 5.499 616 619 1372 1375 +3.470704e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 24 1 >> 33 642.156 1389.212 1.000 1.000 7.772 1.905 5442.297 1333.773 1.000 1.000 5.499 5.499 640 643 1387 1390 +2.206453e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 25 1 >> 34 642.328 1425.222 1.000 1.000 7.771 1.622 5441.352 1135.766 1.000 1.000 5.499 5.499 640 643 1423 1426 +1.766523e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 26 1 >> 35 632.188 1386.707 1.000 1.000 7.851 1.925 5497.111 1347.548 1.000 1.000 5.499 5.499 630 633 1385 1388 +1.649551e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 27 2 >> 36 632.016 1375.434 1.000 1.000 7.852 2.013 5498.057 1409.533 1.000 1.000 5.499 5.499 630 633 1373 1376 +1.155657e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 27 2 >> 37 552.927 633.005 1.000 1.000 8.473 7.843 5932.940 5491.901 1.000 1.000 5.499 5.499 551 554 631 634 +2.357471e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 28 1 >> 38 581.853 623.946 1.000 1.000 8.246 7.914 5773.886 5541.716 1.000 1.000 5.499 5.499 580 583 622 625 +2.547958e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 29 3 >> 39 581.853 634.092 1.000 1.000 8.246 7.835 5773.886 5485.923 1.000 1.000 5.499 5.499 580 583 632 635 +2.123842e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 29 3 >> 40 617.545 589.520 1.000 1.000 7.966 8.185 5577.626 5731.010 1.000 1.000 5.499 5.499 616 619 588 591 -1.754606e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 30 1 >> 41 614.221 1123.443 1.000 1.000 7.992 3.992 5595.900 2795.147 1.000 1.000 5.499 5.499 612 615 1121 1124 +7.640072e+06 +5.922530e+05 +0.000000e+00 0.00000 1 None 31 1 >> 42 589.428 1386.654 1.000 1.000 8.187 1.925 5732.232 1347.839 1.000 1.000 5.499 5.499 587 590 1385 1388 +1.767604e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 32 1 >> 43 1400.792 605.580 1.000 1.000 1.815 8.059 1270.814 5642.705 1.000 1.000 5.499 5.499 1399 1402 604 607 +1.060544e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 33 1 >> 44 1392.245 642.364 1.000 1.000 1.882 7.770 1317.814 5440.441 1.000 1.000 5.499 5.499 1390 1393 640 643 +1.505241e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 34 1 >> 46 1434.349 554.170 1.000 1.000 1.551 8.462 1086.294 5925.386 1.000 1.000 5.499 5.499 1432 1435 552 555 +2.238264e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 36 1 >> 47 1144.365 583.864 1.000 1.000 3.829 8.229 2680.817 5762.113 1.000 1.000 5.499 5.499 1142 1145 582 585 +1.784276e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 37 1 >> 48 1130.436 583.420 1.000 1.000 3.938 8.233 2757.410 5764.550 1.000 1.000 5.499 5.499 1128 1131 581 584 +1.122991e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 38 1 >> 49 1250.102 614.000 1.000 1.000 2.998 7.993 2099.408 5596.404 1.000 1.000 5.499 5.499 1248 1251 612 615 +9.324775e+06 +5.922530e+05 +0.000000e+00 0.00000 1 None 39 1 >> 50 1520.141 621.091 1.000 1.000 0.878 7.937 614.553 5557.413 1.000 1.000 5.499 5.499 1518 1521 619 622 +8.254006e+06 +5.922530e+05 +0.000000e+00 0.00000 1 None 40 1 >> 51 1455.243 617.989 1.000 1.000 1.387 7.961 971.406 5574.471 1.000 1.000 5.499 5.499 1453 1456 616 619 +7.585334e+06 +5.922530e+05 +0.000000e+00 0.00000 1 None 41 1 >> 52 617.349 1510.520 1.000 1.000 7.967 0.952 5578.706 666.742 1.000 1.000 5.499 5.499 615 619 1508 1512 +3.050852e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 42 1 >> 53 572.257 642.151 1.000 1.000 8.321 7.772 5826.650 5441.608 1.000 1.000 5.499 5.499 570 574 640 644 +1.691284e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 43 1 >> 54 572.995 625.151 1.000 1.000 8.316 7.905 5822.593 5535.085 1.000 1.000 5.499 5.499 570 574 623 627 +1.896882e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 44 1 >> 55 578.159 619.485 1.000 1.000 8.275 7.950 5794.196 5566.244 1.000 1.000 5.499 5.499 576 580 617 621 +1.600939e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 29 3 >> 56 598.325 616.909 1.000 1.000 8.117 7.970 5683.312 5580.407 1.000 1.000 5.499 5.499 596 600 614 618 -1.893360e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 45 1 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H-aliphatic . . 11261.262 Hz . . . 4.766 . . 34411 1 >> 2 . . H 1 HN . . 11261.262 Hz . . . 4.765 . . 34411 1 >> >> stop_ >> >> loop_ >> _Spectral_peak_software.Software_ID >> _Spectral_peak_software.Software_label >> _Spectral_peak_software.Method_ID >> _Spectral_peak_software.Method_label >> _Spectral_peak_software.Entry_ID >> _Spectral_peak_software.Spectral_peak_list_ID >> >> 3 $software_3 . . 34411 1 >> >> stop_ >> >>save_ >> ; save_