data_34416 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Winter flounder 1 in SDS micelles ; _BMRB_accession_number 34416 _BMRB_flat_file_name bmr34416.str _Entry_type original _Submission_date 2019-06-20 _Accession_date 2019-06-20 _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" 107 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 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 2583.066 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; GKGRWLERIGKAGFIIIGGA LDHL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LYS 3 GLY 4 ARG 5 TRP 6 LEU 7 GLU 8 ARG 9 ILE 10 GLY 11 LYS 12 ALA 13 GLY 14 PHE 15 ILE 16 ILE 17 ILE 18 GLY 19 GLY 20 ALA 21 LEU 22 ASP 23 HIS 24 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 U98%-D25 d25-SDS, 0.005 % w/v NA TSP, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' d25-SDS 50 mM U98%-D25 TSP 0.005 '% w/v' '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 3.931 . . 2 1 1 GLY HA3 H 3.931 . . 3 2 2 LYS H H 8.443 . . 4 2 2 LYS HA H 4.054 . . 5 2 2 LYS HB2 H 1.871 . . 6 2 2 LYS HB3 H 1.871 . . 7 2 2 LYS HD2 H 1.564 . . 8 2 2 LYS HD3 H 1.564 . . 9 2 2 LYS HE2 H 2.977 . . 10 2 2 LYS HE3 H 2.977 . . 11 3 3 GLY H H 8.466 . . 12 3 3 GLY HA2 H 3.850 . . 13 3 3 GLY HA3 H 3.850 . . 14 4 4 ARG H H 7.974 . . 15 4 4 ARG HA H 4.030 . . 16 4 4 ARG HB2 H 1.713 . . 17 4 4 ARG HB3 H 1.713 . . 18 4 4 ARG HG2 H 1.292 . . 19 4 4 ARG HG3 H 1.292 . . 20 4 4 ARG HD2 H 2.990 . . 21 4 4 ARG HD3 H 2.990 . . 22 5 5 TRP H H 8.125 . . 23 5 5 TRP HA H 4.376 . . 24 5 5 TRP HB2 H 3.330 . . 25 5 5 TRP HB3 H 3.246 . . 26 6 6 LEU H H 8.356 . . 27 6 6 LEU HA H 3.770 . . 28 6 6 LEU HB2 H 1.906 . . 29 6 6 LEU HB3 H 1.906 . . 30 6 6 LEU HD1 H 0.931 . . 31 6 6 LEU HD2 H 0.931 . . 32 7 7 GLU H H 7.896 . . 33 7 7 GLU HA H 4.075 . . 34 7 7 GLU HB2 H 2.517 . . 35 7 7 GLU HB3 H 2.517 . . 36 7 7 GLU HG2 H 2.122 . . 37 7 7 GLU HG3 H 2.122 . . 38 8 8 ARG H H 7.776 . . 39 8 8 ARG HB2 H 1.790 . . 40 8 8 ARG HB3 H 1.692 . . 41 8 8 ARG HD2 H 2.915 . . 42 8 8 ARG HD3 H 2.915 . . 43 9 9 ILE H H 7.898 . . 44 9 9 ILE HA H 4.280 . . 45 9 9 ILE HB H 1.781 . . 46 9 9 ILE HG12 H 1.618 . . 47 9 9 ILE HG13 H 1.369 . . 48 9 9 ILE HD1 H 0.924 . . 49 10 10 GLY H H 8.471 . . 50 10 10 GLY HA2 H 3.999 . . 51 10 10 GLY HA3 H 3.999 . . 52 11 11 LYS H H 8.607 . . 53 11 11 LYS HA H 4.227 . . 54 11 11 LYS HB2 H 1.822 . . 55 11 11 LYS HB3 H 1.678 . . 56 11 11 LYS HG2 H 1.469 . . 57 11 11 LYS HG3 H 1.469 . . 58 11 11 LYS HE2 H 2.989 . . 59 11 11 LYS HE3 H 2.989 . . 60 12 12 ALA H H 8.375 . . 61 12 12 ALA HA H 4.113 . . 62 12 12 ALA HB H 1.493 . . 63 13 13 GLY H H 8.287 . . 64 13 13 GLY HA2 H 4.027 . . 65 13 13 GLY HA3 H 4.027 . . 66 14 14 PHE H H 8.024 . . 67 14 14 PHE HA H 4.068 . . 68 14 14 PHE HB2 H 2.983 . . 69 14 14 PHE HB3 H 2.983 . . 70 15 15 ILE H H 7.958 . . 71 15 15 ILE HA H 4.202 . . 72 15 15 ILE HB H 1.922 . . 73 16 16 ILE H H 8.036 . . 74 16 16 ILE HA H 3.827 . . 75 16 16 ILE HB H 2.008 . . 76 16 16 ILE HD1 H 0.891 . . 77 17 17 ILE H H 7.664 . . 78 17 17 ILE HA H 3.917 . . 79 17 17 ILE HB H 2.022 . . 80 17 17 ILE HD1 H 0.930 . . 81 18 18 GLY H H 8.539 . . 82 18 18 GLY HA2 H 3.809 . . 83 18 18 GLY HA3 H 3.809 . . 84 19 19 GLY H H 8.288 . . 85 19 19 GLY HA2 H 3.916 . . 86 19 19 GLY HA3 H 3.916 . . 87 20 20 ALA H H 8.081 . . 88 20 20 ALA HA H 4.239 . . 89 20 20 ALA HB H 1.517 . . 90 21 21 LEU H H 8.055 . . 91 21 21 LEU HA H 3.895 . . 92 21 21 LEU HD1 H 0.937 . . 93 21 21 LEU HD2 H 0.937 . . 94 22 22 ASP H H 8.011 . . 95 22 22 ASP HA H 4.510 . . 96 22 22 ASP HB2 H 2.858 . . 97 22 22 ASP HB3 H 2.858 . . 98 23 23 HIS H H 7.981 . . 99 23 23 HIS HA H 4.536 . . 100 23 23 HIS HB2 H 3.396 . . 101 23 23 HIS HB3 H 3.201 . . 102 24 24 LEU H H 7.773 . . 103 24 24 LEU HA H 4.120 . . 104 24 24 LEU HB2 H 1.977 . . 105 24 24 LEU HB3 H 1.977 . . 106 24 24 LEU HD1 H 0.867 . . 107 24 24 LEU HD2 H 0.867 . . 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 34416 >> _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 * >> >> 1 644.950 1101.177 1.000 1.000 8.611 3.948 5168.188 2369.798 1.000 1.000 6.104 6.104 643 646 1099 1102 +1.184775e+10 +1.724243e+08 +0.000000e+00 0.00000 1 None 1 1 >> 2 691.805 1095.596 1.000 1.000 8.134 4.005 4882.209 2403.861 1.000 1.000 6.104 6.104 690 693 1094 1097 +3.599715e+09 +1.724243e+08 +0.000000e+00 0.00000 1 None 2 2 >> 3 696.452 1107.874 1.000 1.000 8.087 3.880 4853.848 2328.923 1.000 1.000 6.104 6.104 694 697 1106 1109 +1.055753e+10 +1.724243e+08 +0.000000e+00 0.00000 1 None 3 2 >> 4 696.258 1117.361 1.000 1.000 8.089 3.784 4855.030 2271.017 1.000 1.000 6.104 6.104 694 697 1115 1118 +1.069424e+10 +1.724243e+08 +0.000000e+00 0.00000 1 None 3 2 >> 5 707.681 1111.780 1.000 1.000 7.973 3.841 4785.308 2305.079 1.000 1.000 6.104 6.104 706 709 1110 1113 +4.421398e+09 +1.724243e+08 +0.000000e+00 0.00000 1 None 4 2 >> 6 709.424 1117.361 1.000 1.000 7.955 3.784 4774.672 2271.017 1.000 1.000 6.104 6.104 707 710 1115 1118 +2.679814e+09 +1.724243e+08 +0.000000e+00 0.00000 1 None 4 2 >> 7 727.236 1098.386 1.000 1.000 7.774 3.977 4665.954 2386.829 1.000 1.000 6.104 6.104 725 728 1096 1099 +9.471329e+08 +1.724240e+08 +0.000000e+00 0.00000 1 None 5 1 >> 8 738.079 1096.154 1.000 1.000 7.664 3.999 4599.777 2400.454 1.000 1.000 6.104 6.104 736 739 1094 1097 +1.694748e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 6 2 >> 9 717.168 1060.995 1.000 1.000 7.876 4.357 4727.403 2615.048 1.000 1.000 6.104 6.104 715 718 1059 1062 +1.806476e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 7 1 >> 10 652.114 1076.063 1.000 1.000 8.538 4.204 5124.463 2523.080 1.000 1.000 6.104 6.104 650 653 1074 1077 +1.470767e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 8 1 >> 11 676.510 1077.737 1.000 1.000 8.290 4.187 4975.566 2512.860 1.000 1.000 6.104 6.104 675 678 1076 1079 +1.041710e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 9 1 >> 12 676.703 1122.384 1.000 1.000 8.288 3.733 4974.384 2240.361 1.000 1.000 6.104 6.104 675 678 1120 1123 +4.654811e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 10 1 >> 14 675.929 1327.758 1.000 1.000 8.296 1.644 4979.111 986.859 1.000 1.000 6.104 6.104 674 677 1326 1329 +1.563446e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 12 4 >> 15 669.346 1328.316 1.000 1.000 8.363 1.639 5019.290 983.452 1.000 1.000 6.104 6.104 667 670 1326 1329 +2.440972e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 13 1 >> 16 692.386 1327.199 1.000 1.000 8.128 1.650 4878.665 990.265 1.000 1.000 6.104 6.104 690 693 1325 1328 +4.005401e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 14 3 >> 17 695.096 1408.679 1.000 1.000 8.101 0.821 4862.120 492.951 1.000 1.000 6.104 6.104 693 696 1407 1410 +5.391644e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 14 3 >> 18 675.348 1403.657 1.000 1.000 8.302 0.872 4982.656 523.608 1.000 1.000 6.104 6.104 673 676 1402 1405 +4.074783e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 15 1 >> 19 675.154 1302.086 1.000 1.000 8.304 1.905 4983.838 1143.547 1.000 1.000 6.104 6.104 673 676 1300 1303 +2.063073e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 12 4 >> 20 708.069 1344.500 1.000 1.000 7.969 1.474 4782.944 884.671 1.000 1.000 6.104 6.104 706 709 1343 1346 +4.139128e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 16 1 >> 21 703.228 1346.174 1.000 1.000 8.018 1.457 4812.488 874.452 1.000 1.000 6.104 6.104 701 704 1344 1347 +4.200488e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 17 1 >> 22 715.232 1331.106 1.000 1.000 7.896 1.610 4739.220 966.421 1.000 1.000 6.104 6.104 713 716 1329 1332 +8.692265e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 18 1 >> 23 720.847 1346.174 1.000 1.000 7.839 1.457 4704.950 874.452 1.000 1.000 6.104 6.104 719 722 1344 1347 +7.877626e+08 +1.724240e+08 +0.000000e+00 0.00000 1 None 19 1 >> 24 661.214 1404.773 1.000 1.000 8.445 0.861 5068.922 516.795 1.000 1.000 6.104 6.104 659 662 1403 1406 +7.153064e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 20 1 >> 25 727.236 1285.343 1.000 1.000 7.774 2.076 4665.954 1245.734 1.000 1.000 6.104 6.104 725 728 1283 1286 +2.950391e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 21 1 >> 26 727.624 1406.447 1.000 1.000 7.770 0.844 4663.590 506.576 1.000 1.000 6.104 6.104 726 729 1404 1407 +1.924256e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 22 1 >> 27 727.236 1060.995 1.000 1.000 7.774 4.357 4665.954 2615.048 1.000 1.000 6.104 6.104 725 728 1059 1062 +1.508227e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 23 1 >> 28 715.620 1160.891 1.000 1.000 7.892 3.341 4736.857 2005.329 1.000 1.000 6.104 6.104 714 717 1159 1162 +1.464309e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 24 2 >> 29 716.588 1175.960 1.000 1.000 7.882 3.188 4730.948 1913.360 1.000 1.000 6.104 6.104 715 718 1174 1177 +1.607899e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 24 2 >> 30 716.975 1098.944 1.000 1.000 7.878 3.971 4728.585 2383.423 1.000 1.000 6.104 6.104 715 718 1097 1100 +4.947214e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 25 1 >> 31 721.762 730.131 1.000 1.000 7.830 7.722 4699.365 4634.480 1.000 1.000 6.104 6.104 720 723 728 731 +1.232149e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 26 1 >> 32 652.057 697.000 1.000 1.000 8.539 8.058 5124.812 4836.697 1.000 1.000 6.104 6.104 650 653 695 698 +2.160405e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 27 3 >> 33 652.531 673.394 1.000 1.000 8.534 8.299 5121.917 4980.777 1.000 1.000 6.104 6.104 651 654 671 674 +1.080451e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 27 3 >> 34 649.449 658.899 1.000 1.000 8.565 8.446 5140.730 5069.248 1.000 1.000 6.104 6.104 647 650 657 660 +2.347450e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 28 1 >> 35 657.747 705.697 1.000 1.000 8.481 7.970 5090.082 4783.615 1.000 1.000 6.104 6.104 656 659 704 707 +3.936156e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 29 1 >> 36 674.818 697.828 1.000 1.000 8.307 8.050 4985.891 4831.642 1.000 1.000 6.104 6.104 673 676 696 699 +2.699571e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 30 1 >> 37 667.705 700.313 1.000 1.000 8.379 8.025 5029.304 4816.476 1.000 1.000 6.104 6.104 666 669 698 701 +5.518037e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 31 1 >> 38 673.632 707.768 1.000 1.000 8.319 7.949 4993.126 4770.977 1.000 1.000 6.104 6.104 672 675 706 709 +2.345564e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 32 1 >> 39 678.374 735.929 1.000 1.000 8.271 7.663 4964.184 4599.091 1.000 1.000 6.104 6.104 676 679 734 737 +1.700350e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 33 1 >> 40 690.466 707.354 1.000 1.000 8.148 7.953 4890.382 4773.504 1.000 1.000 6.104 6.104 688 691 705 708 +3.858852e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 34 2 >> 41 688.095 714.808 1.000 1.000 8.172 7.877 4904.853 4728.005 1.000 1.000 6.104 6.104 686 689 713 716 +1.525910e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 34 2 >> 42 692.837 717.293 1.000 1.000 8.124 7.852 4875.911 4712.839 1.000 1.000 6.104 6.104 691 694 715 718 +1.961388e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 35 1 >> 43 649.923 675.050 1.000 1.000 8.560 8.282 5137.836 4970.667 1.000 1.000 6.104 6.104 648 651 673 676 +1.325840e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 27 3 >> 44 676.207 1346.168 1.000 1.000 8.293 1.457 4977.415 874.490 1.000 1.000 6.104 6.104 674 677 1344 1347 +2.079252e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 12 4 >> 45 653.967 1328.593 1.000 1.000 8.519 1.636 5113.152 981.757 1.000 1.000 6.104 6.104 652 655 1327 1330 +7.540852e+08 +1.724240e+08 +0.000000e+00 0.00000 1 None 36 1 >> 46 1098.747 1297.475 1.000 1.000 3.996 1.952 2398.431 1171.690 1.000 1.000 6.104 6.104 1097 1100 1295 1298 +2.105128e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 37 2 >> 47 1121.258 1328.283 1.000 1.000 3.767 1.639 2261.036 983.653 1.000 1.000 6.104 6.104 1119 1122 1326 1329 +3.518495e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 38 1 >> 48 1110.299 1346.465 1.000 1.000 3.879 1.454 2327.925 872.680 1.000 1.000 6.104 6.104 1108 1111 1344 1347 +4.607814e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 39 1 >> 49 1117.111 1345.455 1.000 1.000 3.809 1.464 2286.345 878.845 1.000 1.000 6.104 6.104 1115 1118 1343 1346 +4.421136e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 40 1 >> 50 1115.630 1305.051 1.000 1.000 3.824 1.875 2295.384 1125.451 1.000 1.000 6.104 6.104 1114 1117 1303 1306 +2.711963e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 41 1 >> 51 737.500 1074.500 1.000 1.000 7.670 4.220 4603.310 2532.620 1.000 1.000 6.104 6.104 736 739 1073 1076 +1.153696e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 42 1 >> 52 737.750 1120.157 1.000 1.000 7.667 3.755 4601.784 2253.954 1.000 1.000 6.104 6.104 736 739 1118 1121 +1.176232e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 6 2 >> 53 695.500 1402.657 1.000 1.000 8.097 0.883 4859.657 529.711 1.000 1.000 6.104 6.104 694 697 1401 1404 +8.064422e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 14 3 >> 54 694.250 1089.909 1.000 1.000 8.109 4.063 4867.287 2438.571 1.000 1.000 6.104 6.104 692 695 1088 1091 +1.979053e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 2 2 >> 55 674.250 1309.631 1.000 1.000 8.313 1.829 4989.357 1097.492 1.000 1.000 6.104 6.104 672 675 1308 1311 +1.087761e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 12 4 >> 57 1096.998 1116.091 1.000 1.000 4.014 3.797 2409.108 2278.769 1.000 1.000 6.104 6.104 1094 1098 1114 1118 +6.241687e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 37 2 >> 59 1299.372 1083.364 1.000 1.000 1.956 4.129 1173.918 2478.521 1.000 1.000 6.104 6.104 1297 1301 1081 1085 +1.516292e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 45 1 >> 60 1069.191 1316.818 1.000 1.000 4.297 1.755 2578.829 1053.627 1.000 1.000 6.104 6.104 1067 1071 1314 1318 +1.672611e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 46 1 >> 61 1098.285 1328.818 1.000 1.000 4.001 1.633 2401.251 980.385 1.000 1.000 6.104 6.104 1096 1100 1326 1330 +6.454411e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 47 1 >> 62 1100.603 1345.727 1.000 1.000 3.977 1.461 2387.108 877.180 1.000 1.000 6.104 6.104 1098 1102 1343 1347 +4.160480e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 48 1 >> 63 1108.327 1303.727 1.000 1.000 3.899 1.889 2339.962 1133.528 1.000 1.000 6.104 6.104 1106 1110 1301 1305 +3.058473e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 49 1 >> 64 1207.454 1298.818 1.000 1.000 2.891 1.939 1734.939 1163.490 1.000 1.000 6.104 6.104 1205 1209 1296 1300 +4.728225e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 50 1 >> 65 668.022 1118.313 1.000 1.000 8.376 3.774 5027.371 2265.206 1.000 1.000 6.104 6.104 666 670 1116 1120 +7.512447e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 51 1 >> 66 677.499 1095.293 1.000 1.000 8.280 4.008 4969.529 2405.710 1.000 1.000 6.104 6.104 675 679 1093 1097 +6.450882e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 52 1 >> 67 701.717 1324.960 1.000 1.000 8.034 1.673 4821.709 1003.936 1.000 1.000 6.104 6.104 699 703 1322 1326 +5.279097e+09 +1.724240e+08 +0.000000e+00 0.00000 1 None 53 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 . . . 4.746 . . 34416 1 >> 2 . . H 1 HN . . 12500 Hz . . . 4.723 . . 34416 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 . . 34416 1 >> >> stop_ >> >>save_ >> ; save_