data_34410 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Winter flounder 1a-1 in SDS micelles ; _BMRB_accession_number 34410 _BMRB_flat_file_name bmr34410.str _Entry_type original _Submission_date 2019-06-10 _Accession_date 2019-06-10 _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 Clarke M. . . 2 Mason A. J. . 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" 133 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-1 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 2965.640 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; GRRKRKWLRRIGKGVKIIGG AALDHL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ARG 3 ARG 4 LYS 5 ARG 6 LYS 7 TRP 8 LEU 9 ARG 10 ARG 11 ILE 12 GLY 13 LYS 14 GLY 15 VAL 16 LYS 17 ILE 18 ILE 19 GLY 20 GLY 21 ALA 22 ALA 23 LEU 24 ASP 25 HIS 26 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 WF 1a-1, 50 mM U-98% 2H deuterated sodium dodecyl sulphate (d-25) SDS, 0.05 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 d25' TSP 0.05 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 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 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 TSP 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 2 2 ARG H H 7.228 . . 2 2 2 ARG HA H 3.091 . . 3 2 2 ARG HB2 H 2.030 . . 4 2 2 ARG HB3 H 2.030 . . 5 2 2 ARG HG2 H 1.614 . . 6 2 2 ARG HG3 H 1.614 . . 7 3 3 ARG H H 8.035 . . 8 3 3 ARG HA H 4.512 . . 9 3 3 ARG HB2 H 1.834 . . 10 3 3 ARG HB3 H 1.834 . . 11 3 3 ARG HG2 H 1.707 . . 12 3 3 ARG HG3 H 1.707 . . 13 3 3 ARG HD2 H 3.159 . . 14 3 3 ARG HD3 H 3.159 . . 15 4 4 LYS H H 8.075 . . 16 4 4 LYS HA H 4.299 . . 17 4 4 LYS HG2 H 1.708 . . 18 4 4 LYS HG3 H 1.708 . . 19 4 4 LYS HD2 H 1.832 . . 20 4 4 LYS HD3 H 1.832 . . 21 4 4 LYS HE2 H 3.009 . . 22 4 4 LYS HE3 H 3.009 . . 23 5 5 ARG H H 7.153 . . 24 5 5 ARG HA H 4.326 . . 25 5 5 ARG HB2 H 1.883 . . 26 5 5 ARG HB3 H 1.823 . . 27 5 5 ARG HG2 H 1.668 . . 28 5 5 ARG HG3 H 1.668 . . 29 5 5 ARG HD2 H 3.185 . . 30 5 5 ARG HD3 H 3.185 . . 31 6 6 LYS H H 7.911 . . 32 6 6 LYS HA H 3.973 . . 33 6 6 LYS HG2 H 1.585 . . 34 6 6 LYS HG3 H 1.585 . . 35 6 6 LYS HD2 H 1.715 . . 36 6 6 LYS HD3 H 1.715 . . 37 6 6 LYS HE2 H 2.964 . . 38 6 6 LYS HE3 H 2.964 . . 39 7 7 TRP H H 7.429 . . 40 7 7 TRP HA H 4.385 . . 41 7 7 TRP HB2 H 3.289 . . 42 7 7 TRP HB3 H 3.228 . . 43 8 8 LEU H H 8.372 . . 44 8 8 LEU HA H 3.790 . . 45 8 8 LEU HG H 1.913 . . 46 8 8 LEU HD1 H 0.920 . . 47 8 8 LEU HD2 H 0.823 . . 48 9 9 ARG H H 8.536 . . 49 9 9 ARG HA H 4.326 . . 50 9 9 ARG HB2 H 1.893 . . 51 9 9 ARG HB3 H 1.831 . . 52 9 9 ARG HG2 H 1.674 . . 53 9 9 ARG HG3 H 1.674 . . 54 9 9 ARG HD2 H 3.209 . . 55 9 9 ARG HD3 H 3.209 . . 56 10 10 ARG H H 8.061 . . 57 10 10 ARG HA H 3.985 . . 58 10 10 ARG HB2 H 1.891 . . 59 10 10 ARG HB3 H 1.891 . . 60 10 10 ARG HG2 H 1.641 . . 61 10 10 ARG HG3 H 1.641 . . 62 10 10 ARG HD2 H 3.177 . . 63 10 10 ARG HD3 H 3.177 . . 64 11 11 ILE H H 8.202 . . 65 11 11 ILE HA H 4.022 . . 66 11 11 ILE HB H 1.989 . . 67 11 11 ILE HG12 H 1.832 . . 68 11 11 ILE HG13 H 1.713 . . 69 11 11 ILE HD1 H 0.923 . . 70 12 12 GLY H H 8.103 . . 71 12 12 GLY HA2 H 3.914 . . 72 12 12 GLY HA3 H 3.914 . . 73 13 13 LYS H H 8.284 . . 74 13 13 LYS HA H 4.220 . . 75 13 13 LYS HG2 H 1.428 . . 76 13 13 LYS HG3 H 1.428 . . 77 13 13 LYS HD2 H 1.780 . . 78 13 13 LYS HD3 H 1.780 . . 79 13 13 LYS HE2 H 2.983 . . 80 13 13 LYS HE3 H 2.983 . . 81 14 14 GLY H H 8.249 . . 82 14 14 GLY HA2 H 3.887 . . 83 14 14 GLY HA3 H 3.887 . . 84 15 15 VAL H H 8.558 . . 85 15 15 VAL HA H 3.582 . . 86 15 15 VAL HB H 2.289 . . 87 15 15 VAL HG1 H 1.041 . . 88 15 15 VAL HG2 H 0.917 . . 89 16 16 LYS H H 7.437 . . 90 16 16 LYS HG2 H 1.555 . . 91 16 16 LYS HG3 H 1.555 . . 92 16 16 LYS HE2 H 2.825 . . 93 16 16 LYS HE3 H 2.825 . . 94 17 17 ILE H H 8.118 . . 95 17 17 ILE HA H 4.324 . . 96 17 17 ILE HG12 H 1.365 . . 97 17 17 ILE HG13 H 1.208 . . 98 18 18 ILE H H 7.791 . . 99 18 18 ILE HA H 4.471 . . 100 18 18 ILE HB H 1.826 . . 101 18 18 ILE HG12 H 1.707 . . 102 18 18 ILE HD1 H 0.937 . . 103 19 19 GLY H H 8.090 . . 104 19 19 GLY HA2 H 4.068 . . 105 19 19 GLY HA3 H 4.068 . . 106 20 20 GLY H H 8.161 . . 107 20 20 GLY HA2 H 3.834 . . 108 20 20 GLY HA3 H 3.834 . . 109 21 21 ALA H H 8.566 . . 110 21 21 ALA HA H 4.057 . . 111 21 21 ALA HB H 1.528 . . 112 22 22 ALA H H 8.454 . . 113 22 22 ALA HA H 4.036 . . 114 22 22 ALA HB H 1.509 . . 115 23 23 LEU H H 7.851 . . 116 23 23 LEU HA H 4.337 . . 117 23 23 LEU HB2 H 1.791 . . 118 23 23 LEU HB3 H 1.791 . . 119 23 23 LEU HG H 1.564 . . 120 23 23 LEU HD1 H 0.930 . . 121 23 23 LEU HD2 H 0.930 . . 122 24 24 ASP H H 7.879 . . 123 24 24 ASP HA H 4.563 . . 124 24 24 ASP HB2 H 2.948 . . 125 24 24 ASP HB3 H 2.824 . . 126 25 25 HIS H H 8.025 . . 127 25 25 HIS HB2 H 3.435 . . 128 25 25 HIS HB3 H 3.435 . . 129 26 26 LEU H H 7.660 . . 130 26 26 LEU HA H 4.118 . . 131 26 26 LEU HG H 1.701 . . 132 26 26 LEU HD1 H 1.024 . . 133 26 26 LEU HD2 H 1.024 . . 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 34410 >> _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 * >> >> 1 654.311 1105.000 1.000 1.000 8.586 4.009 5153.069 2406.483 1.000 1.000 6.104 6.104 652 655 1103 1106 -1.178854e+10 +1.808148e+08 +0.000000e+00 0.00000 1 None 1 3 >> 2 650.814 1095.625 1.000 1.000 8.621 4.105 5174.415 2463.704 1.000 1.000 6.104 6.104 649 652 1094 1097 -3.123716e+09 +1.808148e+08 +0.000000e+00 0.00000 1 None 1 3 >> 3 656.060 1121.125 1.000 1.000 8.568 3.845 5142.396 2308.064 1.000 1.000 6.104 6.104 654 657 1119 1122 -3.861759e+09 +1.808148e+08 +0.000000e+00 0.00000 1 None 1 3 >> 4 678.986 1065.625 1.000 1.000 8.335 4.410 5002.463 2646.809 1.000 1.000 6.104 6.104 677 680 1064 1067 -6.194216e+09 +1.808148e+08 +0.000000e+00 0.00000 1 None 2 1 >> 5 684.038 1067.500 1.000 1.000 8.283 4.391 4971.630 2635.365 1.000 1.000 6.104 6.104 682 685 1066 1069 -1.444854e+09 +1.808148e+08 +0.000000e+00 0.00000 1 None 3 1 >> 6 694.918 1076.125 1.000 1.000 8.173 4.303 4905.221 2582.722 1.000 1.000 6.104 6.104 693 696 1074 1077 -4.456430e+09 +1.808148e+08 +0.000000e+00 0.00000 1 None 4 1 >> 7 720.565 1117.375 1.000 1.000 7.912 3.884 4748.686 2330.952 1.000 1.000 6.104 6.104 719 722 1115 1118 -3.689401e+09 +1.808148e+08 +0.000000e+00 0.00000 1 None 5 1 >> 8 678.792 1175.125 1.000 1.000 8.337 3.296 5003.649 1978.474 1.000 1.000 6.104 6.104 677 680 1173 1176 -9.913785e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 6 1 >> 9 695.113 1175.125 1.000 1.000 8.171 3.296 4904.035 1978.474 1.000 1.000 6.104 6.104 693 696 1173 1176 -2.553780e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 7 1 >> 10 714.154 1179.250 1.000 1.000 7.977 3.254 4787.820 1953.297 1.000 1.000 6.104 6.104 712 715 1177 1180 -1.216492e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 8 2 >> 11 714.236 1306.341 1.000 1.000 7.976 1.962 4787.318 1177.596 1.000 1.000 6.104 6.104 712 715 1304 1307 -4.983570e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 8 2 >> 12 667.157 1311.876 1.000 1.000 8.455 1.906 5074.664 1143.811 1.000 1.000 6.104 6.104 665 668 1310 1313 -4.899308e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 9 2 >> 13 667.344 1325.715 1.000 1.000 8.453 1.765 5073.524 1059.348 1.000 1.000 6.104 6.104 665 668 1324 1327 -2.033438e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 9 2 >> 14 701.345 1290.081 1.000 1.000 8.107 2.127 4865.996 1276.840 1.000 1.000 6.104 6.104 699 702 1288 1291 -1.826117e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 10 2 >> 15 695.740 1291.119 1.000 1.000 8.164 2.117 4900.204 1270.505 1.000 1.000 6.104 6.104 694 697 1289 1292 -2.439962e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 11 1 >> 16 695.554 1349.932 1.000 1.000 8.166 1.519 4901.344 911.539 1.000 1.000 6.104 6.104 694 697 1348 1351 -3.390094e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 12 2 >> 17 649.969 1402.172 1.000 1.000 8.630 0.987 5179.568 592.691 1.000 1.000 6.104 6.104 648 651 1400 1403 -3.783961e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 13 1 >> 18 693.125 1370.689 1.000 1.000 8.191 1.308 4916.168 784.844 1.000 1.000 6.104 6.104 691 694 1369 1372 -1.853828e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 12 2 >> 19 761.501 1401.480 1.000 1.000 7.496 0.995 4498.832 596.914 1.000 1.000 6.104 6.104 760 763 1399 1402 -1.099361e+10 +1.808150e+08 +0.000000e+00 0.00000 1 None 14 1 >> 20 651.188 679.293 1.000 1.000 8.617 8.339 5172.134 5004.793 1.000 1.000 6.104 6.104 649 652 677 680 -5.704744e+08 +1.808150e+08 +0.000000e+00 0.00005 1 None 15 1 >> 21 666.313 697.878 1.000 1.000 8.464 8.150 5079.814 4891.362 1.000 1.000 6.104 6.104 664 667 696 699 -5.272731e+08 +1.808150e+08 +0.000000e+00 0.00020 1 None 16 2 >> 22 654.503 694.705 1.000 1.000 8.584 8.182 5151.899 4910.728 1.000 1.000 6.104 6.104 653 656 693 696 -1.896217e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 17 1 >> 23 678.124 693.345 1.000 1.000 8.343 8.196 5007.729 4919.028 1.000 1.000 6.104 6.104 676 679 691 694 -1.793784e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 18 1 >> 24 669.214 719.635 1.000 1.000 8.434 7.928 5062.109 4758.564 1.000 1.000 6.104 6.104 667 670 718 721 -1.172739e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 16 2 >> 25 689.934 721.448 1.000 1.000 8.223 7.910 4935.644 4747.498 1.000 1.000 6.104 6.104 688 691 719 722 -5.439474e+08 +1.808150e+08 +0.000000e+00 0.00012 1 None 19 1 >> 26 700.294 726.888 1.000 1.000 8.118 7.855 4872.411 4714.298 1.000 1.000 6.104 6.104 698 701 725 728 -7.989365e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 20 1 >> 27 693.871 705.130 1.000 1.000 8.183 8.076 4911.615 4847.096 1.000 1.000 6.104 6.104 692 695 703 706 -9.738601e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 21 2 >> 28 697.186 710.116 1.000 1.000 8.150 8.025 4891.380 4816.663 1.000 1.000 6.104 6.104 695 698 708 711 -8.633317e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 21 2 >> 29 677.088 721.448 1.000 1.000 8.354 7.910 5014.052 4747.498 1.000 1.000 6.104 6.104 675 678 719 722 -9.111114e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 22 1 >> 30 1155.639 1095.203 1.000 1.000 3.488 4.109 2093.205 2466.278 1.000 1.000 6.104 6.104 1154 1157 1093 1096 -2.087647e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 23 1 >> 31 1391.341 1215.485 1.000 1.000 1.091 2.886 654.595 1732.137 1.000 1.000 6.104 6.104 1389 1392 1213 1216 -2.463960e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 24 1 >> 32 1103.062 1266.581 1.000 1.000 4.022 2.366 2414.108 1420.272 1.000 1.000 6.104 6.104 1101 1104 1265 1268 -1.416968e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 25 1 >> 33 1096.296 1199.889 1.000 1.000 4.091 3.045 2455.406 1827.327 1.000 1.000 6.104 6.104 1094 1097 1198 1201 -3.272017e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 26 1 >> 34 698.802 1136.182 1.000 1.000 8.133 3.692 4881.516 2216.165 1.000 1.000 6.104 6.104 697 700 1134 1137 -1.510290e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 27 1 >> 35 698.802 1267.636 1.000 1.000 8.133 2.356 4881.516 1413.830 1.000 1.000 6.104 6.104 697 700 1266 1269 -1.121750e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 10 2 >> 36 1215.257 1062.924 1.000 1.000 2.881 4.437 1729.328 2663.294 1.000 1.000 6.104 6.104 1213 1216 1061 1064 -1.870740e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 28 2 >> 37 1215.999 1092.073 1.000 1.000 2.874 4.141 1724.800 2485.382 1.000 1.000 6.104 6.104 1214 1217 1090 1093 -1.696165e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 28 2 >> 38 1117.209 1064.149 1.000 1.000 3.878 4.425 2327.763 2655.818 1.000 1.000 6.104 6.104 1115 1118 1062 1065 -1.340649e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 29 1 >> 39 1189.539 1064.884 1.000 1.000 3.143 4.417 1886.295 2651.333 1.000 1.000 6.104 6.104 1188 1191 1063 1066 -4.053992e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 30 1 >> 40 1196.092 1063.904 1.000 1.000 3.076 4.427 1846.298 2657.313 1.000 1.000 6.104 6.104 1194 1197 1062 1065 -3.491946e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 31 1 >> 41 1412.053 1062.879 1.000 1.000 0.880 4.438 528.180 2663.571 1.000 1.000 6.104 6.104 1410 1413 1061 1064 -9.839779e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 32 2 >> 42 1412.053 1098.545 1.000 1.000 0.880 4.075 528.180 2445.879 1.000 1.000 6.104 6.104 1410 1413 1097 1100 -1.431645e+10 +1.808150e+08 +0.000000e+00 0.00000 1 None 32 2 >> 43 1378.955 1138.670 1.000 1.000 1.217 3.667 730.192 2200.976 1.000 1.000 6.104 6.104 1377 1380 1137 1140 -9.244260e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 33 1 >> 44 700.842 1066.727 1.000 1.000 8.112 4.399 4869.064 2640.082 1.000 1.000 6.104 6.104 699 702 1065 1068 -7.712244e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 34 2 >> 45 699.611 1048.909 1.000 1.000 8.125 4.580 4876.578 2748.835 1.000 1.000 6.104 6.104 698 701 1047 1050 -5.384281e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 34 2 >> 46 676.223 1102.788 1.000 1.000 8.363 4.032 5019.331 2419.985 1.000 1.000 6.104 6.104 674 677 1101 1104 -3.125316e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 35 1 >> 47 700.739 1400.852 1.000 1.000 8.113 1.001 4869.695 600.744 1.000 1.000 6.104 6.104 699 702 1399 1402 -1.111220e+10 +1.808150e+08 +0.000000e+00 0.00000 1 None 36 1 >> 48 678.590 1329.693 1.000 1.000 8.339 1.725 5004.884 1035.065 1.000 1.000 6.104 6.104 677 680 1328 1331 -4.130063e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 37 1 >> 49 694.853 1330.750 1.000 1.000 8.173 1.714 4905.619 1028.615 1.000 1.000 6.104 6.104 693 696 1329 1332 -1.025003e+10 +1.808150e+08 +0.000000e+00 0.00000 1 None 38 1 >> 50 656.285 1402.966 1.000 1.000 8.566 0.979 5141.019 587.844 1.000 1.000 6.104 6.104 654 657 1401 1404 -3.590794e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 39 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 . . . 4.816 . . 34410 1 >> 2 . . H 1 HN . . 12500 Hz . . . 4.823 . . 34410 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 . . 34410 1 >> >> stop_ >> >>save_ >> ; save_