data_34412 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Winter flounder 3 in SDS micelles ; _BMRB_accession_number 34412 _BMRB_flat_file_name bmr34412.str _Entry_type original _Submission_date 2019-06-12 _Accession_date 2019-06-12 _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" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-07-10 original BMRB . stop_ _Original_release_date 2020-07-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of winter flounder AMP 3 ; _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 Mason A. J. . 2 Clarke M. . . 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 peptide WF3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_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 2631.112 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; FLGALIKGAIHGGRFIHGMI QNHH ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 LEU 3 GLY 4 ALA 5 LEU 6 ILE 7 LYS 8 GLY 9 ALA 10 ILE 11 HIS 12 GLY 13 GLY 14 ARG 15 PHE 16 ILE 17 HIS 18 GLY 19 MET 20 ILE 21 GLN 22 ASN 23 HIS 24 HIS 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% Dodecyl-d25 sulfate sodium salt, 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% Dodecyl-d25 sulfate sodium salt, SDS-d25]' 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 '0.5 mM WF3' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.5 . mM pH 7.0 . 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_ _Experiment_label '2D TOCSY' '2D NOESY' 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 unit_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 2 2 LEU H H 8.266 . . 2 2 2 LEU HA H 4.038 . . 3 2 2 LEU HB2 H 1.675 . . 4 2 2 LEU HB3 H 1.571 . . 5 2 2 LEU HG H 1.463 . . 6 3 3 GLY H H 8.479 . . 7 3 3 GLY HA2 H 3.947 . . 8 3 3 GLY HA3 H 3.947 . . 9 4 4 ALA H H 8.027 . . 10 4 4 ALA HA H 4.244 . . 11 4 4 ALA HB H 1.486 . . 12 5 5 LEU H H 7.813 . . 13 5 5 LEU HA H 4.108 . . 14 5 5 LEU HB2 H 1.784 . . 15 5 5 LEU HB3 H 1.641 . . 16 6 6 ILE H H 7.712 . . 17 6 6 ILE HA H 3.947 . . 18 6 6 ILE HG12 H 0.909 . . 19 7 7 LYS H H 7.438 . . 20 7 7 LYS HA H 3.910 . . 21 7 7 LYS HB2 H 1.827 . . 22 7 7 LYS HB3 H 1.677 . . 23 7 7 LYS HG2 H 1.398 . . 24 7 7 LYS HG3 H 1.398 . . 25 7 7 LYS HD2 H 1.546 . . 26 7 7 LYS HD3 H 1.546 . . 27 7 7 LYS HE2 H 2.947 . . 28 7 7 LYS HE3 H 2.947 . . 29 8 8 GLY H H 8.268 . . 30 8 8 GLY HA2 H 3.680 . . 31 8 8 GLY HA3 H 3.680 . . 32 9 9 ALA H H 7.781 . . 33 9 9 ALA HA H 4.084 . . 34 9 9 ALA HB H 1.408 . . 35 10 10 ILE H H 7.869 . . 36 10 10 ILE HA H 3.706 . . 37 10 10 ILE HB H 1.934 . . 38 10 10 ILE HG13 H 1.186 . . 39 10 10 ILE HG2 H 0.900 . . 40 10 10 ILE HD1 H 0.844 . . 41 11 11 HIS H H 8.259 . . 42 11 11 HIS HA H 4.659 . . 43 11 11 HIS HB2 H 3.403 . . 44 11 11 HIS HB3 H 3.316 . . 45 12 12 GLY H H 8.304 . . 46 12 12 GLY HA2 H 4.007 . . 47 12 12 GLY HA3 H 4.007 . . 48 13 13 GLY H H 8.185 . . 49 13 13 GLY HA2 H 4.159 . . 50 13 13 GLY HA3 H 4.159 . . 51 14 14 ARG H H 7.738 . . 52 14 14 ARG HA H 4.077 . . 53 14 14 ARG HD2 H 3.259 . . 54 14 14 ARG HD3 H 3.259 . . 55 15 15 PHE H H 8.584 . . 56 15 15 PHE HA H 4.285 . . 57 16 16 ILE H H 8.096 . . 58 16 16 ILE HA H 3.918 . . 59 16 16 ILE HB H 1.825 . . 60 17 17 HIS H H 8.328 . . 61 17 17 HIS HA H 4.441 . . 62 17 17 HIS HB2 H 3.223 . . 63 17 17 HIS HB3 H 3.223 . . 64 18 18 GLY H H 8.144 . . 65 18 18 GLY HA2 H 3.916 . . 66 18 18 GLY HA3 H 3.916 . . 67 19 19 MET H H 7.908 . . 68 19 19 MET HA H 4.273 . . 69 19 19 MET HB2 H 2.136 . . 70 19 19 MET HB3 H 2.014 . . 71 19 19 MET HG2 H 2.437 . . 72 19 19 MET HG3 H 2.437 . . 73 20 20 ILE H H 8.132 . . 74 20 20 ILE HA H 3.709 . . 75 20 20 ILE HG12 H 1.493 . . 76 20 20 ILE HD1 H 0.896 . . 77 21 21 GLN H H 8.139 . . 78 21 21 GLN HA H 4.009 . . 79 21 21 GLN HB2 H 2.018 . . 80 21 21 GLN HB3 H 2.018 . . 81 21 21 GLN HG2 H 2.298 . . 82 21 21 GLN HG3 H 2.298 . . 83 22 22 ASN H H 8.064 . . 84 22 22 ASN HA H 4.536 . . 85 22 22 ASN HB2 H 2.798 . . 86 22 22 ASN HB3 H 2.714 . . 87 23 23 HIS H H 7.915 . . 88 23 23 HIS HA H 4.589 . . 89 23 23 HIS HB2 H 3.385 . . 90 23 23 HIS HB3 H 3.126 . . 91 24 24 HIS H H 8.157 . . 92 24 24 HIS HA H 4.630 . . 93 24 24 HIS HB2 H 3.313 . . 94 24 24 HIS HB3 H 3.192 . . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _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 34412 >> _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 1 >> _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 >> _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 * >> >> 1 677.813 1134.081 1.000 1.000 8.338 3.702 5004.236 2221.786 1.000 1.000 6.104 6.104 676 679 1132 1135 -1.929678e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 1 1 >> 2 699.987 1132.977 1.000 1.000 8.112 3.713 4868.897 2228.521 1.000 1.000 6.104 6.104 698 701 1131 1134 -2.230223e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 2 1 >> 3 731.689 1135.736 1.000 1.000 7.790 3.685 4675.405 2211.683 1.000 1.000 6.104 6.104 730 733 1134 1137 -2.554975e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 3 1 >> 4 719.909 1105.389 1.000 1.000 7.909 3.994 4747.304 2396.907 1.000 1.000 6.104 6.104 718 721 1103 1106 -1.300003e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 4 1 >> 5 731.516 1105.941 1.000 1.000 7.791 3.988 4676.462 2393.540 1.000 1.000 6.104 6.104 730 733 1104 1107 -2.957458e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 5 1 >> 6 724.240 1095.457 1.000 1.000 7.865 4.095 4720.870 2457.527 1.000 1.000 6.104 6.104 722 725 1093 1096 -2.070174e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 6 1 >> 7 696.869 1100.975 1.000 1.000 8.144 4.038 4887.929 2423.850 1.000 1.000 6.104 6.104 695 698 1099 1102 -4.083871e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 7 1 >> 8 703.971 1096.561 1.000 1.000 8.072 4.083 4844.578 2450.792 1.000 1.000 6.104 6.104 702 705 1095 1098 -1.107540e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 8 1 >> 9 684.743 1109.803 1.000 1.000 8.267 3.949 4961.942 2369.966 1.000 1.000 6.104 6.104 683 686 1108 1111 -6.860019e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 9 1 >> 10 678.160 1089.388 1.000 1.000 8.334 4.156 5002.121 2494.572 1.000 1.000 6.104 6.104 676 679 1087 1090 -1.576661e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 10 1 >> 11 653.907 1087.732 1.000 1.000 8.581 4.173 5150.148 2504.675 1.000 1.000 6.104 6.104 652 655 1086 1089 -7.913028e+08 +1.001824e+08 +0.000000e+00 0.00000 1 None 11 1 >> 12 653.734 1172.153 1.000 1.000 8.582 3.315 5151.206 1989.413 1.000 1.000 6.104 6.104 652 655 1170 1173 -3.550379e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 12 1 >> 13 696.349 1076.697 1.000 1.000 8.149 4.285 4891.101 2572.029 1.000 1.000 6.104 6.104 694 697 1075 1078 -3.834526e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 13 1 >> 14 704.318 1077.801 1.000 1.000 8.068 4.274 4842.464 2565.294 1.000 1.000 6.104 6.104 702 705 1076 1079 -1.971663e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 14 1 >> 15 719.562 1259.332 1.000 1.000 7.913 2.428 4749.418 1457.313 1.000 1.000 6.104 6.104 718 721 1257 1260 -1.252365e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 15 1 >> 16 735.154 1305.681 1.000 1.000 7.754 1.957 4654.258 1174.424 1.000 1.000 6.104 6.104 733 736 1304 1307 -6.785942e+08 +1.001824e+08 +0.000000e+00 0.00000 1 None 16 4 >> 17 735.154 1332.717 1.000 1.000 7.754 1.682 4654.258 1009.406 1.000 1.000 6.104 6.104 733 736 1331 1334 -7.156374e+08 +1.001824e+08 +0.000000e+00 0.00000 1 None 16 4 >> 18 703.971 1271.471 1.000 1.000 8.072 2.305 4844.578 1383.223 1.000 1.000 6.104 6.104 702 705 1269 1272 -1.087505e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 17 2 >> 19 704.145 1300.715 1.000 1.000 8.070 2.007 4843.521 1204.734 1.000 1.000 6.104 6.104 702 705 1299 1302 -4.223030e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 17 2 >> 20 684.743 1306.232 1.000 1.000 8.267 1.951 4961.942 1171.057 1.000 1.000 6.104 6.104 683 686 1304 1307 -3.139127e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 18 1 >> 21 723.374 1333.269 1.000 1.000 7.874 1.676 4726.157 1006.038 1.000 1.000 6.104 6.104 721 724 1331 1334 -3.541141e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 19 1 >> 22 677.467 1306.784 1.000 1.000 8.341 1.946 5006.351 1167.689 1.000 1.000 6.104 6.104 675 678 1305 1308 -2.017984e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 20 1 >> 23 700.507 1110.907 1.000 1.000 8.107 3.937 4865.725 2363.230 1.000 1.000 6.104 6.104 699 702 1109 1112 -3.892331e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 21 1 >> 24 704.838 1108.148 1.000 1.000 8.063 3.965 4839.292 2380.069 1.000 1.000 6.104 6.104 703 706 1106 1109 -3.146335e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 22 1 >> 25 720.255 1134.081 1.000 1.000 7.906 3.702 4745.189 2221.786 1.000 1.000 6.104 6.104 718 721 1132 1135 -2.653827e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 23 1 >> 26 734.980 1352.581 1.000 1.000 7.756 1.480 4655.315 888.168 1.000 1.000 6.104 6.104 733 736 1351 1354 -7.826076e+08 +1.001824e+08 +0.000000e+00 0.00000 1 None 16 4 >> 27 724.067 1359.202 1.000 1.000 7.867 1.412 4721.928 847.755 1.000 1.000 6.104 6.104 722 725 1357 1360 -2.073529e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 24 1 >> 28 718.003 1411.068 1.000 1.000 7.929 0.885 4758.934 531.189 1.000 1.000 6.104 6.104 716 719 1409 1412 -2.741095e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 25 1 >> 29 732.209 1411.068 1.000 1.000 7.784 0.885 4672.233 531.189 1.000 1.000 6.104 6.104 730 733 1409 1412 -1.828346e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 26 1 >> 30 684.396 1410.516 1.000 1.000 8.271 0.891 4964.057 534.557 1.000 1.000 6.104 6.104 682 685 1409 1412 -5.288266e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 27 1 >> 31 678.506 1410.516 1.000 1.000 8.331 0.891 5000.007 534.557 1.000 1.000 6.104 6.104 677 680 1409 1412 -3.530778e+09 +1.001824e+08 +0.000000e+00 0.00000 1 None 28 1 >> 32 681.451 1037.521 1.000 1.000 8.301 4.684 4982.032 2811.137 1.000 1.000 6.104 6.104 679 682 1036 1039 -8.420429e+08 +1.001824e+08 +0.000000e+00 0.00000 1 None 29 1 >> 33 654.065 696.242 1.000 1.000 8.579 8.154 5149.182 4894.140 1.000 1.000 6.104 6.104 652 655 694 697 -3.064782e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 30 3 >> 34 684.391 731.303 1.000 1.000 8.271 7.798 4964.086 4680.146 1.000 1.000 6.104 6.104 682 685 729 732 -2.696174e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 31 2 >> 35 654.065 682.455 1.000 1.000 8.579 8.294 5149.182 4978.294 1.000 1.000 6.104 6.104 652 655 680 683 -1.421475e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 30 3 >> 36 677.543 695.455 1.000 1.000 8.340 8.162 5005.882 4898.948 1.000 1.000 6.104 6.104 676 679 693 696 -3.541442e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 32 1 >> 37 696.130 719.091 1.000 1.000 8.151 7.922 4892.437 4754.684 1.000 1.000 6.104 6.104 694 697 717 720 -8.081743e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 33 1 >> 38 650.739 685.212 1.000 1.000 8.613 8.266 5169.483 4961.463 1.000 1.000 6.104 6.104 649 652 683 686 -1.212189e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 30 3 >> 39 723.326 736.818 1.000 1.000 7.875 7.742 4726.447 4646.485 1.000 1.000 6.104 6.104 721 724 735 738 -2.203771e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 34 1 >> 40 707.478 733.273 1.000 1.000 8.036 7.778 4823.175 4668.125 1.000 1.000 6.104 6.104 705 708 731 734 -1.427575e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 35 1 >> 41 704.348 719.485 1.000 1.000 8.068 7.918 4842.281 4752.279 1.000 1.000 6.104 6.104 702 705 717 720 -4.012128e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 36 1 >> 42 684.783 704.121 1.000 1.000 8.267 8.074 4961.698 4846.051 1.000 1.000 6.104 6.104 683 686 702 705 -1.602337e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 37 1 >> 43 679.109 732.091 1.000 1.000 8.324 7.790 4996.329 4675.338 1.000 1.000 6.104 6.104 677 680 730 733 -1.816379e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 38 1 >> 44 683.217 725.394 1.000 1.000 8.283 7.858 4971.251 4716.213 1.000 1.000 6.104 6.104 681 684 723 726 -1.001231e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 31 2 >> 45 678.326 725.394 1.000 1.000 8.332 7.858 5001.105 4716.213 1.000 1.000 6.104 6.104 676 679 723 726 -8.972878e+08 +1.001820e+08 +0.000000e+00 0.00000 1 None 39 1 >> 46 662.674 689.545 1.000 1.000 8.492 8.222 5096.639 4935.015 1.000 1.000 6.104 6.104 661 664 688 691 -1.080264e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 40 1 >> 47 732.529 1333.534 1.000 1.000 7.781 1.673 4670.280 1004.420 1.000 1.000 6.104 6.104 731 734 1332 1335 -1.607566e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 16 4 >> 48 695.385 1320.308 1.000 1.000 8.159 1.808 4896.985 1085.145 1.000 1.000 6.104 6.104 693 696 1318 1321 -3.306620e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 41 1 >> 49 683.664 1318.721 1.000 1.000 8.278 1.824 4968.523 1094.832 1.000 1.000 6.104 6.104 682 685 1317 1320 -1.797220e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 42 1 >> 50 703.639 1332.476 1.000 1.000 8.075 1.684 4846.606 1010.878 1.000 1.000 6.104 6.104 702 705 1330 1333 -9.529660e+08 +1.001820e+08 +0.000000e+00 0.00000 1 None 43 1 >> 51 674.420 1175.351 1.000 1.000 8.372 3.282 5024.947 1969.893 1.000 1.000 6.104 6.104 672 675 1173 1176 -9.071216e+08 +1.001820e+08 +0.000000e+00 0.00000 1 None 44 1 >> 52 1076.734 1410.293 1.000 1.000 4.281 0.893 2569.414 535.921 1.000 1.000 6.104 6.104 1075 1078 1408 1411 -1.080046e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 45 1 >> 53 1222.828 1077.970 1.000 1.000 2.795 4.272 1677.729 2564.261 1.000 1.000 6.104 6.104 1221 1224 1076 1079 -8.080489e+08 +1.001820e+08 +0.000000e+00 0.00000 1 None 46 1 >> 54 1230.531 1077.970 1.000 1.000 2.717 4.272 1630.713 2564.261 1.000 1.000 6.104 6.104 1229 1232 1076 1079 -9.120890e+08 +1.001820e+08 +0.000000e+00 0.00000 1 None 47 1 >> 55 1107.812 1135.040 1.000 1.000 3.965 3.692 2379.729 2215.929 1.000 1.000 6.104 6.104 1106 1109 1133 1136 -7.082542e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 48 1 >> 56 1089.750 1109.283 1.000 1.000 4.149 3.954 2489.973 2373.141 1.000 1.000 6.104 6.104 1088 1091 1107 1110 -2.661249e+09 +1.001820e+08 +0.000000e+00 0.00000 1 None 49 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 . . . 4.807 . . 34412 1 >> 2 . . H 1 HN . . 12500 Hz . . . 4.811 . . 34412 1 >> >> stop_ >> >>save_ >> ; save_