data_34413 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Winter flounder 4 in SDS micelles ; _BMRB_accession_number 34413 _BMRB_flat_file_name bmr34413.str _Entry_type original _Submission_date 2019-06-13 _Accession_date 2019-06-13 _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" 91 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 4 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 2773.163 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; GWGSIFKHGRHAAKHIGHAA VNHYL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 TRP 3 GLY 4 SER 5 ILE 6 PHE 7 LYS 8 HIS 9 GLY 10 ARG 11 HIS 12 ALA 13 ALA 14 LYS 15 HIS 16 ILE 17 GLY 18 HIS 19 ALA 20 ALA 21 VAL 22 ASN 23 HIS 24 TYR 25 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%, D25-SDS 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%, D25-SDS' 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 600 _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 GLY HA2 H 4.098 . . 2 1 1 GLY HA3 H 4.098 . . 3 2 2 TRP H H 7.535 . . 4 2 2 TRP HA H 4.509 . . 5 2 2 TRP HB2 H 3.325 . . 6 2 2 TRP HB3 H 3.231 . . 7 3 3 GLY H H 8.410 . . 8 3 3 GLY HA2 H 3.956 . . 9 3 3 GLY HA3 H 3.956 . . 10 4 4 SER H H 7.991 . . 11 4 4 SER HA H 4.334 . . 12 4 4 SER HB2 H 3.929 . . 13 4 4 SER HB3 H 3.929 . . 14 5 5 ILE H H 7.810 . . 15 5 5 ILE HA H 3.861 . . 16 5 5 ILE HG12 H 1.763 . . 17 5 5 ILE HD1 H 0.532 . . 18 6 6 PHE H H 8.215 . . 19 6 6 PHE HB2 H 3.245 . . 20 6 6 PHE HB3 H 2.965 . . 21 7 7 LYS H H 8.265 . . 22 7 7 LYS HA H 4.215 . . 23 7 7 LYS HB2 H 1.848 . . 24 7 7 LYS HB3 H 1.848 . . 25 8 8 HIS H H 8.472 . . 26 8 8 HIS HA H 4.514 . . 27 8 8 HIS HB2 H 3.338 . . 28 8 8 HIS HB3 H 3.225 . . 29 9 9 GLY H H 8.404 . . 30 9 9 GLY HA2 H 3.844 . . 31 9 9 GLY HA3 H 3.844 . . 32 10 10 ARG H H 8.220 . . 33 10 10 ARG HA H 4.295 . . 34 10 10 ARG HD2 H 3.121 . . 35 10 10 ARG HD3 H 3.121 . . 36 11 11 HIS H H 8.406 . . 37 11 11 HIS HA H 4.632 . . 38 11 11 HIS HB2 H 3.297 . . 39 11 11 HIS HB3 H 3.297 . . 40 12 12 ALA H H 8.317 . . 41 12 12 ALA HA H 4.223 . . 42 12 12 ALA HB H 1.445 . . 43 13 13 ALA H H 8.515 . . 44 13 13 ALA HA H 4.315 . . 45 13 13 ALA HB H 1.578 . . 46 14 14 LYS H H 8.054 . . 47 14 14 LYS HA H 3.974 . . 48 14 14 LYS HB2 H 1.834 . . 49 14 14 LYS HB3 H 1.834 . . 50 15 15 HIS H H 8.182 . . 51 15 15 HIS HA H 4.281 . . 52 15 15 HIS HB2 H 3.246 . . 53 15 15 HIS HB3 H 3.246 . . 54 16 16 ILE H H 8.507 . . 55 16 16 ILE HA H 3.815 . . 56 16 16 ILE HB H 1.916 . . 57 16 16 ILE HG2 H 0.928 . . 58 17 17 GLY H H 8.341 . . 59 17 17 GLY HA2 H 3.932 . . 60 17 17 GLY HA3 H 3.932 . . 61 18 18 HIS H H 7.996 . . 62 18 18 HIS HA H 4.588 . . 63 18 18 HIS HB2 H 3.373 . . 64 18 18 HIS HB3 H 3.373 . . 65 19 19 ALA H H 8.110 . . 66 19 19 ALA HA H 4.204 . . 67 19 19 ALA HB H 1.565 . . 68 20 20 ALA H H 8.444 . . 69 20 20 ALA HA H 4.315 . . 70 20 20 ALA HB H 1.459 . . 71 21 21 VAL H H 8.208 . . 72 21 21 VAL HA H 3.675 . . 73 21 21 VAL HB H 2.201 . . 74 21 21 VAL HG1 H 1.105 . . 75 21 21 VAL HG2 H 1.018 . . 76 22 22 ASN H H 8.256 . . 77 22 22 ASN HA H 4.375 . . 78 22 22 ASN HB2 H 2.733 . . 79 22 22 ASN HB3 H 2.733 . . 80 23 23 HIS H H 8.289 . . 81 23 23 HIS HA H 4.706 . . 82 23 23 HIS HB2 H 3.413 . . 83 23 23 HIS HB3 H 3.267 . . 84 24 24 TYR H H 7.667 . . 85 24 24 TYR HB2 H 3.315 . . 86 24 24 TYR HB3 H 2.928 . . 87 25 25 LEU H H 7.942 . . 88 25 25 LEU HA H 4.288 . . 89 25 25 LEU HB2 H 1.823 . . 90 25 25 LEU HB3 H 1.701 . . 91 25 25 LEU HG H 1.400 . . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $software_3 stop_ _Experiment_label '2D NOESY' _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 34413 >> _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 2 >> _Spectral_peak_list.Experiment_name '2D NOESY' >> _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 * >> >> 2 672.144 1313.264 1.000 1.000 8.399 1.884 5041.238 1130.540 1.000 1.000 6.104 6.104 670 673 1311 1314 -4.816482e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 2 1 >> 3 687.735 1282.010 1.000 1.000 8.241 2.201 4946.078 1321.301 1.000 1.000 6.104 6.104 686 689 1280 1283 -7.318683e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 3 3 >> 4 687.215 1228.989 1.000 1.000 8.246 2.741 4949.250 1644.912 1.000 1.000 6.104 6.104 685 688 1227 1230 -1.355567e+10 +2.381865e+08 +0.000000e+00 0.00000 1 None 3 3 >> 5 690.334 1202.758 1.000 1.000 8.214 3.007 4930.218 1805.015 1.000 1.000 6.104 6.104 688 691 1201 1204 -5.293395e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 3 3 >> 8 712.854 1165.922 1.000 1.000 7.985 3.382 4792.765 2029.840 1.000 1.000 6.104 6.104 711 714 1164 1167 -1.044572e+10 +2.381865e+08 +0.000000e+00 0.00000 1 None 6 1 >> 9 717.704 1170.387 1.000 1.000 7.936 3.337 4763.159 2002.588 1.000 1.000 6.104 6.104 716 719 1168 1171 -4.394368e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 7 1 >> 11 665.734 1124.622 1.000 1.000 8.464 3.802 5080.359 2281.917 1.000 1.000 6.104 6.104 664 667 1123 1126 -1.451161e+10 +2.381865e+08 +0.000000e+00 0.00000 1 None 9 2 >> 13 662.789 1044.812 1.000 1.000 8.494 4.614 5098.334 2769.038 1.000 1.000 6.104 6.104 661 664 1043 1046 -3.449730e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 11 1 >> 14 678.727 1037.557 1.000 1.000 8.332 4.687 5001.059 2813.322 1.000 1.000 6.104 6.104 677 680 1036 1039 -7.237484e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 12 2 >> 17 685.310 1206.107 1.000 1.000 8.265 2.973 4960.881 1784.576 1.000 1.000 6.104 6.104 683 686 1204 1207 -3.966871e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 15 1 >> 18 717.704 1208.897 1.000 1.000 7.936 2.945 4763.159 1767.544 1.000 1.000 6.104 6.104 716 719 1207 1210 -3.452872e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 16 1 >> 19 700.554 1165.364 1.000 1.000 8.110 3.388 4867.835 2033.247 1.000 1.000 6.104 6.104 699 702 1163 1166 -8.571589e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 17 1 >> 20 686.176 1138.575 1.000 1.000 8.257 3.660 4955.594 2196.756 1.000 1.000 6.104 6.104 684 687 1137 1140 -4.620546e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 18 1 >> 21 678.900 1121.832 1.000 1.000 8.331 3.830 5000.002 2298.949 1.000 1.000 6.104 6.104 677 680 1120 1123 -8.636337e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 19 1 >> 22 665.215 1109.553 1.000 1.000 8.470 3.955 5083.532 2373.891 1.000 1.000 6.104 6.104 663 666 1108 1111 -1.802914e+10 +2.381865e+08 +0.000000e+00 0.00000 1 None 9 2 >> 23 700.901 1122.948 1.000 1.000 8.107 3.819 4865.721 2292.136 1.000 1.000 6.104 6.104 699 702 1121 1124 -5.504514e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 10 2 >> 24 712.334 1121.274 1.000 1.000 7.991 3.836 4795.937 2302.356 1.000 1.000 6.104 6.104 710 713 1119 1122 -7.933518e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 20 1 >> 25 730.524 1108.995 1.000 1.000 7.806 3.961 4684.916 2377.297 1.000 1.000 6.104 6.104 729 732 1107 1110 -3.606453e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 21 1 >> 26 730.697 1071.044 1.000 1.000 7.804 4.347 4683.859 2608.935 1.000 1.000 6.104 6.104 729 732 1069 1072 -3.626095e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 22 1 >> 28 717.878 1038.673 1.000 1.000 7.934 4.676 4762.102 2806.509 1.000 1.000 6.104 6.104 716 719 1037 1040 -7.854568e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 24 1 >> 30 712.854 1054.858 1.000 1.000 7.985 4.511 4792.765 2707.722 1.000 1.000 6.104 6.104 711 714 1053 1056 -3.095187e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 26 1 >> 31 679.247 1044.812 1.000 1.000 8.327 4.614 4997.888 2769.038 1.000 1.000 6.104 6.104 677 680 1043 1046 -4.232174e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 12 2 >> 32 672.490 1054.300 1.000 1.000 8.396 4.517 5039.124 2711.128 1.000 1.000 6.104 6.104 670 673 1052 1055 -8.474296e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 27 1 >> 33 661.230 1083.322 1.000 1.000 8.510 4.222 5107.850 2533.993 1.000 1.000 6.104 6.104 659 662 1081 1084 -5.545858e+09 +2.381865e+08 +0.000000e+00 0.00000 1 None 28 1 >> 34 660.188 711.367 1.000 1.000 8.521 8.004 5114.215 4804.228 1.000 1.000 6.104 6.104 658 661 709 712 -1.601559e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 29 3 >> 35 662.016 700.300 1.000 1.000 8.502 8.117 5103.057 4871.773 1.000 1.000 6.104 6.104 660 663 698 701 -7.251727e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 29 3 >> 36 661.203 689.904 1.000 1.000 8.510 8.223 5108.016 4935.225 1.000 1.000 6.104 6.104 659 662 688 691 -6.515122e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 29 3 >> 37 665.672 685.880 1.000 1.000 8.465 8.264 5080.741 4959.786 1.000 1.000 6.104 6.104 664 667 684 687 -4.670241e+08 +2.381870e+08 +0.000000e+00 0.02140 1 None 30 1 >> 38 672.781 713.379 1.000 1.000 8.393 7.984 5037.349 4791.947 1.000 1.000 6.104 6.104 671 674 711 714 -5.365206e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 31 1 >> 39 672.375 701.642 1.000 1.000 8.397 8.103 5039.828 4863.585 1.000 1.000 6.104 6.104 670 673 700 703 -5.360108e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 32 1 >> 40 678.875 700.300 1.000 1.000 8.331 8.117 5000.155 4871.773 1.000 1.000 6.104 6.104 677 680 698 701 -5.055655e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 33 1 >> 41 682.531 718.074 1.000 1.000 8.294 7.936 4977.839 4763.292 1.000 1.000 6.104 6.104 681 684 716 719 -3.627864e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 34 1 >> 42 687.203 699.965 1.000 1.000 8.246 8.120 4949.325 4873.820 1.000 1.000 6.104 6.104 685 688 698 701 -2.357994e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 35 1 >> 46 712.188 671.125 1.000 1.000 7.992 8.414 4796.832 5049.846 1.000 1.000 6.104 6.104 710 713 669 672 -9.263798e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 39 1 >> 48 711.781 729.476 1.000 1.000 7.996 7.820 4799.312 4693.700 1.000 1.000 6.104 6.104 710 713 727 730 -6.022118e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 41 1 >> 49 717.266 745.908 1.000 1.000 7.940 7.653 4765.838 4593.405 1.000 1.000 6.104 6.104 715 718 744 747 -2.041798e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 42 1 >> 52 757.891 635.242 1.000 1.000 7.527 8.779 4517.882 5268.856 1.000 1.000 6.104 6.104 756 759 633 636 -8.672984e+08 +2.381870e+08 +0.000000e+00 0.00000 1 None 45 1 >> 55 700.835 1407.289 1.000 1.000 8.107 0.927 4866.123 556.654 1.000 1.000 6.104 6.104 698 702 1405 1409 -2.676861e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 48 1 >> 56 684.101 1392.307 1.000 1.000 8.278 1.080 4968.261 648.096 1.000 1.000 6.104 6.104 682 686 1390 1394 -2.959143e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 47 2 >> 57 707.383 1353.954 1.000 1.000 8.041 1.470 4826.155 882.187 1.000 1.000 6.104 6.104 705 709 1351 1355 -1.350988e+10 +2.381870e+08 +0.000000e+00 0.00000 1 None 49 1 >> 58 660.333 1354.553 1.000 1.000 8.519 1.464 5113.328 878.530 1.000 1.000 6.104 6.104 658 662 1352 1356 -4.443944e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 50 1 >> 59 685.798 1341.369 1.000 1.000 8.260 1.598 4957.899 958.998 1.000 1.000 6.104 6.104 683 687 1339 1343 -1.042247e+10 +2.381870e+08 +0.000000e+00 0.00000 1 None 51 1 >> 60 691.861 1342.568 1.000 1.000 8.199 1.586 4920.893 951.683 1.000 1.000 6.104 6.104 689 693 1340 1344 -9.845195e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 52 1 >> 61 701.077 1309.008 1.000 1.000 8.105 1.927 4864.643 1156.513 1.000 1.000 6.104 6.104 699 703 1307 1311 -6.204182e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 53 1 >> 62 711.749 1315.001 1.000 1.000 7.996 1.866 4799.511 1119.936 1.000 1.000 6.104 6.104 709 713 1313 1317 -6.347173e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 54 1 >> 63 680.220 1317.398 1.000 1.000 8.317 1.842 4991.946 1105.305 1.000 1.000 6.104 6.104 678 682 1315 1319 -4.977271e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 55 1 >> 64 685.798 1316.799 1.000 1.000 8.260 1.848 4957.899 1108.963 1.000 1.000 6.104 6.104 683 687 1314 1318 -1.321600e+10 +2.381870e+08 +0.000000e+00 0.00000 1 None 56 1 >> 65 660.575 1319.196 1.000 1.000 8.517 1.823 5111.848 1094.332 1.000 1.000 6.104 6.104 658 662 1317 1321 -2.661883e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 57 1 >> 66 662.758 1174.172 1.000 1.000 8.495 3.298 5098.525 1979.490 1.000 1.000 6.104 6.104 660 664 1172 1176 -3.483089e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 58 1 >> 67 683.373 1118.439 1.000 1.000 8.285 3.865 4972.702 2319.654 1.000 1.000 6.104 6.104 681 685 1116 1120 -3.919871e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 59 1 >> 68 712.234 1104.656 1.000 1.000 7.992 4.005 4796.550 2403.781 1.000 1.000 6.104 6.104 710 714 1102 1106 -9.863892e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 60 1 >> 69 671.974 1083.082 1.000 1.000 8.401 4.224 5042.275 2535.457 1.000 1.000 6.104 6.104 669 673 1081 1085 -8.031300e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 61 2 >> 70 671.732 1076.490 1.000 1.000 8.403 4.291 5043.755 2575.691 1.000 1.000 6.104 6.104 669 673 1074 1078 -2.309577e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 61 2 >> 73 1076.181 1318.700 1.000 1.000 4.291 1.828 2575.190 1097.362 1.000 1.000 6.104 6.104 1074 1078 1316 1320 -5.227533e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 63 1 >> 74 1084.381 1315.891 1.000 1.000 4.207 1.857 2525.143 1114.505 1.000 1.000 6.104 6.104 1082 1086 1313 1317 -1.104889e+10 +2.381870e+08 +0.000000e+00 0.00000 1 None 64 1 >> 75 1124.415 1167.029 1.000 1.000 3.800 3.371 2280.795 2023.086 1.000 1.000 6.104 6.104 1122 1126 1165 1169 -3.194117e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 65 1 >> 76 1209.548 1170.400 1.000 1.000 2.934 3.336 1761.187 2002.515 1.000 1.000 6.104 6.104 1207 1211 1168 1172 -1.164884e+10 +2.381870e+08 +0.000000e+00 0.00000 1 None 66 1 >> 77 1178.678 1094.002 1.000 1.000 3.248 4.113 1949.600 2468.805 1.000 1.000 6.104 6.104 1176 1180 1092 1096 -4.741210e+09 +2.381870e+08 +0.000000e+00 0.00000 1 None 67 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 . . 12500 Hz . . . 4.811 . . 34413 1 >> 2 . . H 1 HN . . 12500 Hz . . . 4.815 . . 34413 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 . . 34413 1 >> >> stop_ >> >>save_ >> ; save_