data_34274 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of temporin B in SDS micelles ; _BMRB_accession_number 34274 _BMRB_flat_file_name bmr34274.str _Entry_type original _Submission_date 2018-05-12 _Accession_date 2018-05-12 _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 Manzo G. . . 2 Mason J. A. . 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" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-06-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 34272 'NMR structure of temporin B KKG6A' 34273 'NMR structure of temporin B L1FK' stop_ _Original_release_date 2018-06-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Minor sequence modifications in temporin B cause drastic changes in antibacterial potency and selectivity by fundamentally altering membrane activity ; _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 Manzo G. . . 2 Ferguson P. M. . 3 Gustilo V. B. . 4 Ali H. . . 5 Bui T. T. . 6 Drake A. F. . 7 Atkinson R. A. . 8 Batoni G. . . 9 Lorenz C. D. . 10 Phoenix D. A. . 11 Mason J. A. . stop_ _Journal_abbreviation bioRxiv _Journal_volume 312215 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Temporin-B _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 Temporin-B _Molecular_mass 1393.778 _Mol_thiol_state 'not present' _Details 'Temporin B is an antimicrobial peptide derived from Rana temporaria' ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence ; LLPIVGNLLKSLL ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 LEU 3 PRO 4 ILE 5 VAL 6 GLY 7 ASN 8 LEU 9 LEU 10 LYS 11 SER 12 LEU 13 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 'European common frog' 8407 Eukaryota Metazoa Rana temporaria 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 ; 100 mM U-98% 2H deuterated sodium dodecyl sulphate, 2 mM temporin B, 0.05 % w/w 2H 3-(trimethylsilyl)propionic-2,2,3,3-d4 acid, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'deuterated sodium dodecyl sulphate' 100 mM 'U-98% 2H' $entity_1 2 mM 'natural abundance' '3-(trimethylsilyl)propionic-2,2,3,3-d4 acid' 0.05 '% w/w' 2H stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name DYNAMO _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio and Kuszewski' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version 1.9.1.2 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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 7.00 . 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_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H 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 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 LEU H H 7.852 0.020 . 2 2 2 LEU HA H 4.252 0.020 . 3 2 2 LEU HB2 H 1.764 0.020 . 4 2 2 LEU HB3 H 1.764 0.020 . 5 2 2 LEU HG H 1.601 0.020 . 6 2 2 LEU HD1 H 0.877 0.020 . 7 2 2 LEU HD2 H 0.877 0.020 . 8 3 3 PRO HA H 4.307 0.020 . 9 3 3 PRO HB2 H 2.294 0.020 . 10 3 3 PRO HB3 H 2.136 0.020 . 11 3 3 PRO HG2 H 2.029 0.020 . 12 3 3 PRO HG3 H 2.029 0.020 . 13 3 3 PRO HD2 H 3.783 0.020 . 14 3 3 PRO HD3 H 3.947 0.020 . 15 4 4 ILE H H 8.042 0.020 . 16 4 4 ILE HA H 4.013 0.020 . 17 4 4 ILE HB H 2.088 0.020 . 18 4 4 ILE HG12 H 1.576 0.020 . 19 4 4 ILE HG13 H 1.576 0.020 . 20 4 4 ILE HG2 H 1.242 0.020 . 21 5 5 VAL H H 7.554 0.020 . 22 5 5 VAL HA H 3.677 0.020 . 23 5 5 VAL HB H 2.170 0.020 . 24 5 5 VAL HG1 H 0.995 0.020 . 25 5 5 VAL HG2 H 0.995 0.020 . 26 6 6 GLY H H 8.175 0.020 . 27 6 6 GLY HA2 H 3.921 0.020 . 28 6 6 GLY HA3 H 3.921 0.020 . 29 7 7 ASN H H 8.142 0.020 . 30 7 7 ASN HA H 4.440 0.020 . 31 7 7 ASN HB2 H 2.843 0.020 . 32 7 7 ASN HB3 H 2.843 0.020 . 33 7 7 ASN HD21 H 7.588 0.020 . 34 7 7 ASN HD22 H 7.588 0.020 . 35 8 8 LEU H H 7.958 0.020 . 36 8 8 LEU HA H 4.147 0.020 . 37 8 8 LEU HB2 H 1.876 0.020 . 38 8 8 LEU HB3 H 1.876 0.020 . 39 8 8 LEU HG H 1.740 0.020 . 40 8 8 LEU HD1 H 0.939 0.020 . 41 8 8 LEU HD2 H 0.939 0.020 . 42 9 9 LEU H H 8.370 0.020 . 43 9 9 LEU HA H 4.568 0.020 . 44 9 9 LEU HB2 H 1.708 0.020 . 45 9 9 LEU HB3 H 1.815 0.020 . 46 10 10 LYS H H 8.293 0.020 . 47 10 10 LYS HA H 3.998 0.020 . 48 10 10 LYS HB2 H 1.865 0.020 . 49 10 10 LYS HB3 H 1.865 0.020 . 50 10 10 LYS HG2 H 1.463 0.020 . 51 10 10 LYS HG3 H 1.463 0.020 . 52 10 10 LYS HD2 H 1.663 0.020 . 53 10 10 LYS HD3 H 1.663 0.020 . 54 10 10 LYS HE2 H 2.927 0.020 . 55 10 10 LYS HE3 H 2.927 0.020 . 56 10 10 LYS HZ H 7.425 0.020 . 57 11 11 SER H H 7.815 0.020 . 58 11 11 SER HA H 4.243 0.020 . 59 11 11 SER HB2 H 4.021 0.020 . 60 11 11 SER HB3 H 4.021 0.020 . 61 12 12 LEU H H 7.906 0.020 . 62 12 12 LEU HA H 4.227 0.020 . 63 12 12 LEU HB2 H 1.817 0.020 . 64 12 12 LEU HB3 H 1.817 0.020 . 65 12 12 LEU HG H 1.577 0.020 . 66 12 12 LEU HD1 H 0.886 0.020 . 67 12 12 LEU HD2 H 0.886 0.020 . 68 13 13 LEU H H 7.685 0.020 . 69 13 13 LEU HA H 4.327 0.020 . 70 13 13 LEU HB2 H 1.810 0.020 . 71 13 13 LEU HB3 H 1.810 0.020 . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 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 34274 >> _Spectral_peak_list.ID 1 >> _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.Experiment_ID 2 >> _Spectral_peak_list.Experiment_name '2D 1H-1H 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 * >> >> 1 562.552 1047.732 0.245 19.418 8.391 4.595 4196.463 2298.181 2.896 12.826 11.331 50.183 562 564 1041 1054 +1.577792e+05 +8.328093e+03 +4.179522e+06 0.00000 1 None 1 1 >> 2 591.016 1062.711 0.060 15.269 8.168 4.478 4085.096 2239.575 1.960 14.312 7.667 55.996 590 592 1056 1070 +1.586782e+05 +7.913449e+03 +3.515612e+06 0.00000 1 None 2 1 >> 3 603.644 1079.457 0.525 24.199 8.069 4.347 4035.690 2174.057 3.085 11.065 12.071 43.290 604 604 1078 1080 +7.145366e+04 +8.117500e+03 +2.054745e+05 0.00030 2 None 3 1 >> 4 628.734 1086.474 0.201 26.052 7.873 4.292 3937.524 2146.601 2.251 12.406 8.805 48.539 628 629 1083 1089 +8.535274e+04 +8.170136e+03 +9.724472e+05 0.00011 2 None 4 1 >> 6 632.782 1091.445 0.122 26.770 7.841 4.253 3921.685 2127.154 2.138 14.999 8.364 58.684 632 633 1085 1097 +1.164914e+05 +8.083308e+03 +2.194372e+06 0.00000 1 None 6 1 >> 7 621.713 1091.501 0.146 18.167 7.928 4.253 3964.994 2126.933 2.633 14.382 10.302 56.270 621 623 1084 1100 +1.654354e+05 +8.084566e+03 +5.009262e+06 0.00000 1 None 7 1 >> 10 615.320 1100.937 0.157 15.393 7.978 4.179 3990.005 2090.015 2.284 12.783 8.935 50.015 615 616 1096 1106 +1.233292e+05 +8.243261e+03 +2.050129e+06 0.00000 1 None 10 1 >> 11 562.410 1104.763 0.094 6.129 8.392 4.149 4197.019 2075.047 2.777 13.108 10.867 51.285 560 563 1096 1114 +3.505425e+05 +8.248281e+03 +1.244522e+07 0.00000 1 None 11 2 >> 14 591.408 1113.317 0.172 22.635 8.165 4.082 4083.562 2041.578 2.294 14.694 8.974 57.492 591 592 1107 1119 +1.312720e+05 +8.420711e+03 +2.640502e+06 0.00000 1 None 14 1 >> 15 559.026 1114.497 0.047 8.648 8.418 4.073 4210.257 2036.964 2.457 14.091 9.612 55.131 558 560 1106 1124 +3.197722e+05 +7.910936e+03 +9.718920e+06 0.00000 1 None 11 2 >> 16 632.887 1118.860 0.044 15.252 7.840 4.039 3921.276 2019.893 2.097 19.042 8.204 74.503 632 634 1107 1130 +2.620039e+05 +7.933058e+03 +9.170348e+06 0.00000 1 None 15 1 >> 17 603.972 1120.339 0.046 13.440 8.067 4.027 4034.406 2014.106 2.226 17.154 8.708 67.114 603 605 1110 1132 +2.677326e+05 +7.898801e+03 +9.362452e+06 0.00000 1 None 16 1 >> 18 621.359 1120.160 0.175 28.198 7.931 4.029 3966.378 2014.808 2.330 16.857 9.118 65.953 621 622 1113 1128 +1.218424e+05 +8.253589e+03 +2.918389e+06 0.00000 1 None 17 1 >> 20 666.700 1119.723 0.239 35.916 7.576 4.032 3788.982 2016.517 2.296 14.977 8.983 58.599 667 667 1118 1123 +7.872952e+04 +8.196873e+03 +4.392476e+05 0.00031 2 None 19 1 >> 21 572.145 1120.365 0.072 14.894 8.316 4.027 4158.929 2014.006 2.339 14.081 9.153 55.093 571 573 1113 1129 +2.105943e+05 +7.989595e+03 +5.865774e+06 0.00000 1 None 20 1 >> 23 653.691 1121.875 0.140 79.578 7.678 4.015 3839.878 2008.096 1.908 18.925 7.467 74.044 653 654 1117 1126 +9.557928e+04 +8.400066e+03 +1.485362e+06 0.00004 1 None 22 1 >> 25 587.176 1129.688 0.063 15.394 8.198 3.954 4100.121 1977.528 2.048 15.462 8.014 60.496 587 588 1122 1139 +1.919911e+05 +8.019273e+03 +4.143992e+06 0.00000 1 None 24 1 >> 26 562.090 1149.560 0.134 33.532 8.394 3.799 4198.271 1899.779 2.012 14.053 7.871 54.983 562 562 1147 1153 +7.884354e+04 +7.974979e+03 +5.156798e+05 0.00094 2 None 25 1 >> 29 558.964 1163.053 0.066 8.545 8.419 3.693 4210.502 1846.986 2.576 14.166 10.080 55.424 558 560 1154 1172 +2.500048e+05 +7.886135e+03 +7.966186e+06 0.00000 1 None 28 1 >> 30 572.056 1163.850 0.115 21.451 8.316 3.687 4159.276 1843.868 2.222 14.514 8.694 56.786 572 573 1159 1170 +1.078013e+05 +7.908702e+03 +1.801456e+06 0.00000 1 None 29 1 >> 31 666.828 1163.273 0.100 24.593 7.575 3.691 3788.479 1846.125 2.170 13.948 8.489 54.571 666 667 1157 1170 +1.362251e+05 +8.030326e+03 +2.606874e+06 0.00000 1 None 30 1 >> 32 614.979 1164.395 0.163 38.472 7.981 3.683 3991.342 1841.736 2.296 14.313 8.984 56.000 615 615 1162 1168 +8.085423e+04 +7.924672e+03 +5.350262e+05 0.00017 2 None 31 1 >> 33 624.000 1216.563 0.103 74.380 7.910 3.274 3956.044 1637.626 1.670 19.414 6.533 75.956 624 624 1216 1217 -6.712967e+04 +7.940056e+03 -1.339419e+05 0.01814 2 None 32 1 >> 35 682.987 1257.312 0.112 13.363 7.449 2.956 3725.260 1478.198 2.790 13.849 10.915 54.184 682 684 1250 1265 +1.721297e+05 +7.902075e+03 +5.253210e+06 0.00000 1 None 34 1 >> 36 591.068 1267.301 0.042 14.272 8.168 2.877 4084.895 1439.114 2.153 18.251 8.425 71.407 590 592 1256 1280 +2.786352e+05 +7.904595e+03 +1.016650e+07 0.00000 1 None 35 2 >> 37 614.846 1268.350 0.134 19.704 7.982 2.869 3991.862 1435.010 2.589 14.894 10.128 58.274 614 616 1261 1276 +1.404040e+05 +7.935907e+03 +4.247666e+06 0.00000 1 None 36 1 >> 38 662.389 1268.140 0.087 18.437 7.610 2.871 3805.849 1435.833 2.059 17.142 8.057 67.068 662 663 1259 1278 +2.029498e+05 +8.512418e+03 +5.318182e+06 0.00000 1 None 37 1 >> 41 559.048 1354.347 0.065 14.659 8.418 2.197 4210.172 1098.547 2.264 15.305 8.858 59.882 558 560 1346 1362 +1.968885e+05 +7.909001e+03 +5.661151e+06 0.00000 1 None 39 1 >> 42 666.555 1355.815 0.231 13.375 7.577 2.185 3789.550 1092.804 3.259 15.256 12.752 59.691 665 668 1346 1367 +2.077680e+05 +8.151500e+03 +9.312732e+06 0.00000 1 None 40 1 >> 45 603.925 1364.830 0.042 7.550 8.067 2.115 4034.588 1057.531 2.604 16.795 10.190 65.710 603 606 1354 1377 +4.122741e+05 +7.880262e+03 +1.776120e+07 0.00000 1 None 43 2 >> 47 614.944 1389.858 0.043 7.858 7.981 1.919 3991.478 959.608 2.128 13.878 8.325 54.296 614 616 1382 1400 +2.684357e+05 +7.915299e+03 +7.216936e+06 0.00000 1 None 45 8 >> 48 632.924 1390.197 0.107 15.309 7.840 1.916 3921.132 958.283 2.568 14.664 10.047 57.374 632 634 1382 1397 +1.574429e+05 +7.900669e+03 +4.692742e+06 0.00000 1 None 46 1 >> 50 587.155 1391.107 0.020 4.270 8.198 1.909 4100.201 954.723 2.100 15.372 8.216 60.143 586 588 1380 1402 +6.108618e+05 +7.992910e+03 +1.781741e+07 0.00000 1 None 48 2 >> 52 602.367 1390.564 0.124 20.724 8.079 1.913 4040.686 956.846 2.358 15.958 9.225 62.437 602 603 1383 1398 +1.797356e+05 +8.329847e+03 +4.262086e+06 0.00000 1 None 43 2 >> 57 569.135 1393.453 0.098 21.186 8.339 1.891 4170.707 945.542 2.267 14.985 8.868 58.629 567 570 1387 1400 -1.440944e+05 +7.985591e+03 -5.064574e+06 0.00000 1 None 53 4 >> 58 572.120 1392.984 0.024 4.437 8.316 1.894 4159.027 947.379 2.248 15.416 8.794 60.316 571 574 1382 1404 +5.746029e+05 +7.933599e+03 +2.091839e+07 0.00000 1 None 53 4 >> 60 651.703 1395.718 0.153 138.270 7.693 1.873 3847.658 936.683 1.980 19.043 7.747 74.504 651 652 1389 1399 +9.391618e+04 +8.410330e+03 +1.576096e+06 0.00005 1 None 55 2 >> 62 651.013 1398.071 0.315 22.591 7.699 1.854 3850.356 927.477 3.412 13.907 13.350 54.410 650 652 1394 1403 +9.135695e+04 +7.883650e+03 +2.189656e+06 0.00000 1 None 55 2 >> 64 621.758 1398.794 0.034 5.250 7.928 1.849 3964.817 924.646 2.285 14.835 8.941 58.043 620 623 1388 1410 +4.930053e+05 +8.078629e+03 +1.621247e+07 0.00000 1 None 45 8 >> 66 669.866 1402.941 0.519 24.275 7.551 1.816 3776.596 908.424 4.097 14.132 16.029 55.290 669 671 1398 1407 +8.783736e+04 +7.887566e+03 +2.204354e+06 0.00000 1 None 56 1 >> 69 628.853 1406.793 0.052 13.961 7.872 1.786 3937.059 893.352 2.288 14.736 8.950 57.655 627 630 1397 1417 +2.801085e+05 +7.992949e+03 +1.037169e+07 0.00000 1 None 45 8 >> 70 615.038 1411.755 0.044 15.143 7.980 1.747 3991.111 873.936 2.028 14.459 7.935 56.572 614 616 1402 1420 +2.378376e+05 +7.940660e+03 +6.261100e+06 0.00000 3 None 45 8 >> 71 572.181 1412.561 0.075 35.100 8.315 1.741 4158.790 870.785 2.036 19.332 7.964 75.638 572 573 1399 1419 +1.605981e+05 +8.028401e+03 +6.340292e+06 0.00000 3 None 53 4 >> 73 562.368 1414.208 0.110 13.707 8.392 1.728 4197.181 864.339 2.685 17.229 10.506 67.408 561 563 1402 1424 +2.624255e+05 +8.174103e+03 +1.055770e+07 0.00000 1 None 59 1 >> 75 587.216 1426.916 0.088 39.110 8.198 1.629 4099.964 814.619 2.012 22.226 7.873 86.959 587 588 1417 1443 +1.416150e+05 +8.065310e+03 +5.217764e+06 0.00000 1 None 61 2 >> 76 603.211 1427.712 0.149 105.788 8.073 1.623 4037.383 811.504 2.279 20.886 8.916 81.717 603 604 1418 1436 +1.081605e+05 +8.067755e+03 +2.970059e+06 0.00000 1 None 62 1 >> 77 628.941 1428.865 0.079 17.058 7.871 1.614 3936.716 806.994 2.142 15.148 8.380 59.268 628 630 1418 1436 +1.467588e+05 +7.902894e+03 +4.481634e+06 0.00000 3 None 45 8 >> 79 621.772 1432.279 0.095 27.444 7.927 1.587 3964.763 793.639 2.045 17.586 8.003 68.805 621 622 1424 1441 +1.387519e+05 +8.081296e+03 +3.273785e+06 0.00000 1 None 64 1 >> 80 572.333 1437.453 0.154 32.553 8.314 1.546 4158.195 773.396 2.112 15.516 8.264 60.708 572 573 1432 1443 +1.096230e+05 +8.317026e+03 +2.017099e+06 0.00000 1 None 65 1 >> 81 587.126 1442.808 0.091 52.645 8.198 1.504 4100.314 752.441 1.996 23.379 7.811 91.470 587 588 1426 1451 +1.173788e+05 +7.938576e+03 +4.920507e+06 0.00000 1 None 61 2 >> 84 666.378 1500.120 0.132 14.354 7.578 1.056 3790.242 528.207 2.585 15.820 10.113 61.898 665 668 1491 1511 +2.057559e+05 +8.220085e+03 +9.478983e+06 0.00000 1 None 68 1 >> 85 562.692 1506.011 0.143 20.150 8.390 1.010 4195.916 505.160 2.123 14.060 8.307 55.011 562 563 1501 1511 +1.141941e+05 +8.277145e+03 +1.914656e+06 0.00000 1 None 69 1 >> 88 603.677 1513.711 0.102 11.319 8.069 0.950 4035.560 475.034 2.471 14.062 9.666 55.016 603 605 1505 1522 +2.210841e+05 +8.167773e+03 +6.468926e+06 0.00000 1 None 72 1 >> 90 571.886 1518.683 0.085 55.231 8.318 0.911 4159.943 455.579 1.829 18.780 7.154 73.476 572 572 1511 1525 +1.049134e+05 +7.960033e+03 +1.355185e+06 0.00001 1 None 74 1 >> 95 562.788 1128.786 0.132 26.587 8.389 3.961 4195.539 1981.057 2.222 15.372 8.694 60.143 561 563 1121 1135 +6.149605e+04 +1.443570e+04 +0.000000e+00 0.00000 1 None 78 1 >> 96 590.389 1163.988 0.132 26.587 8.173 3.686 4087.551 1843.329 2.222 15.372 8.694 60.143 589 591 1156 1170 +6.010280e+04 +1.443570e+04 +0.000000e+00 0.00000 1 None 79 1 >> 97 633.016 1151.926 0.132 26.587 7.839 3.780 3920.770 1890.521 2.222 15.372 8.694 60.143 632 634 1144 1158 +7.918521e+04 +1.443570e+04 +0.000000e+00 0.00000 1 None 80 1 >> 40 562.095 585.923 0.088 3.573 8.394 8.208 4198.249 4105.015 2.127 6.656 8.323 26.043 562 563 583 589 +1.359190e+05 +8.055751e+03 +1.153386e+06 0.00000 3 None 10 85 >> 50 571.907 594.508 0.035 4.144 8.318 8.141 4159.859 4071.425 1.914 8.995 7.489 35.194 571 573 589 599 +2.795512e+05 +8.095510e+03 +3.859385e+06 0.00000 3 None 10 85 >> 54 558.769 596.696 0.198 11.617 8.420 8.124 4211.265 4062.863 2.684 10.447 10.501 40.872 558 559 592 601 +1.153643e+05 +8.019920e+03 +1.803230e+06 0.00000 1 None 25 1 >> 62 587.042 610.192 0.039 3.831 8.199 8.018 4100.645 4010.060 1.556 7.302 6.090 28.571 587 587 608 614 +1.606016e+05 +8.162779e+03 +8.962365e+05 0.00000 3 None 28 1 >> 65 753.250 613.063 0.145 37.204 6.899 7.996 3450.356 3998.826 1.782 15.156 6.970 59.299 753 753 611 614 -7.199700e+04 +8.274101e+03 -2.722821e+05 0.00278 2 None 30 1 >> 66 571.951 613.926 0.047 6.834 8.317 7.989 4159.690 3995.452 2.269 13.264 8.876 51.896 571 573 607 623 +2.766129e+05 +7.925106e+03 +7.513032e+06 0.00000 1 None 31 1 >> 69 591.074 615.198 0.026 3.062 8.168 7.979 4084.869 3990.473 1.841 9.513 7.201 37.220 590 592 610 622 +3.361322e+05 +8.003375e+03 +4.676969e+06 0.00000 3 None 10 85 >> 81 603.698 627.654 0.121 4.486 8.069 7.881 4035.476 3941.740 2.162 6.857 8.458 26.827 603 604 625 631 +1.419372e+05 +8.392525e+03 +1.378313e+06 0.00000 3 None 10 85 >> 86 586.980 630.221 0.044 17.046 8.200 7.861 4100.886 3931.697 1.884 17.283 7.370 67.619 586 588 623 642 +1.990040e+05 +7.915695e+03 +5.656340e+06 0.00000 1 None 37 2 >> 128 558.860 666.767 0.093 13.851 8.420 7.575 4210.906 3788.712 2.573 15.284 10.066 59.800 558 560 659 677 +1.940729e+05 +7.920257e+03 +6.472946e+06 0.00000 1 None 53 1 >> 132 603.954 668.002 0.084 84.800 8.067 7.566 4034.478 3783.880 2.365 26.085 9.254 102.058 603 605 658 678 +1.669471e+05 +7.909040e+03 +6.667312e+06 0.00000 1 None 55 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 HN . 'not observed' 8012.821 Hz . . . 4.773 . . 34274 1 >> 2 . . H 1 HN . 'not observed' 8012.821 Hz . . . 4.773 . . 34274 1 >> >> stop_ >> >>save_ >> ; save_