data_34284 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of aurein 2.5 in SDS micelles ; _BMRB_accession_number 34284 _BMRB_flat_file_name bmr34284.str _Entry_type original _Submission_date 2018-06-13 _Accession_date 2018-06-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 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" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-07-13 original BMRB . stop_ _Original_release_date 2018-07-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Parallel evolution of frog antimicrobial peptides produces identical conformations but subtly distinct membrane activity and spectrum of potency ; _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 Hind A. . . 5 Bui T. T. . 6 Atkinson R. A. . 7 Lorenz C. D. . 8 Phoenix D. A. . 9 Mason J. A. . 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 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 entity_1 _Molecular_mass 1651.987 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence ; GLFDIVKKVVGAFGSL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 PHE 4 ASP 5 ILE 6 VAL 7 LYS 8 LYS 9 VAL 10 VAL 11 GLY 12 ALA 13 PHE 14 GLY 15 SER 16 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 'green and golden bell frog' 8371 Eukaryota Metazoa Litoria aurea 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 ; 2 mM Aurein 2.5, 100 mM [U-98% 2H] deuterated sodium dodecyl sulphate, 0.05 % w/w 2H 3-(Trimethylsilyl)propionic-2,2,3,3-d4 acid sodium salt, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM 'natural abundance' 'deuterated sodium dodecyl sulphate' 100 mM '[U-98% 2H]' '3-(Trimethylsilyl)propionic-2,2,3,3-d4 acid sodium salt' 0.05 '% w/w' [U-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 . 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 TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 700 _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 7.0 . 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_ _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 1 1 GLY HA2 H 4.115 0.020 . 2 1 1 GLY HA3 H 4.115 0.020 . 3 2 2 LEU H H 8.722 0.020 . 4 2 2 LEU HA H 4.046 0.020 . 5 2 2 LEU HB2 H 1.676 0.020 . 6 2 2 LEU HB3 H 1.676 0.020 . 7 2 2 LEU HG H 1.586 0.020 . 8 2 2 LEU HD1 H 0.928 0.020 . 9 2 2 LEU HD2 H 0.872 0.020 . 10 3 3 PHE H H 8.510 0.020 . 11 3 3 PHE HA H 4.313 0.020 . 12 3 3 PHE HB2 H 3.218 0.020 . 13 3 3 PHE HB3 H 3.162 0.020 . 14 3 3 PHE HD1 H 7.214 0.020 . 15 3 3 PHE HD2 H 7.214 0.020 . 16 4 4 ASP H H 7.680 0.020 . 17 4 4 ASP HA H 4.292 0.020 . 18 4 4 ASP HB2 H 2.771 0.020 . 19 4 4 ASP HB3 H 2.893 0.020 . 20 5 5 ILE H H 7.661 0.020 . 21 5 5 ILE HA H 3.766 0.020 . 22 5 5 ILE HB H 2.113 0.020 . 23 5 5 ILE HG12 H 1.269 0.020 . 24 5 5 ILE HG13 H 1.736 0.020 . 25 5 5 ILE HG2 H 0.916 0.020 . 26 5 5 ILE HD1 H 0.883 0.020 . 27 6 6 VAL H H 8.002 0.020 . 28 6 6 VAL HA H 3.487 0.020 . 29 6 6 VAL HB H 2.186 0.020 . 30 6 6 VAL HG1 H 1.050 0.020 . 31 6 6 VAL HG2 H 0.922 0.020 . 32 7 7 LYS H H 7.962 0.020 . 33 7 7 LYS HA H 3.799 0.020 . 34 7 7 LYS HB2 H 1.609 0.020 . 35 7 7 LYS HB3 H 1.766 0.020 . 36 7 7 LYS HG2 H 1.285 0.020 . 37 7 7 LYS HG3 H 1.285 0.020 . 38 7 7 LYS HD2 H 1.419 0.020 . 39 7 7 LYS HD3 H 1.419 0.020 . 40 7 7 LYS HE2 H 2.798 0.020 . 41 7 7 LYS HE3 H 2.798 0.020 . 42 8 8 LYS H H 7.606 0.020 . 43 8 8 LYS HA H 4.067 0.020 . 44 8 8 LYS HB2 H 2.011 0.020 . 45 8 8 LYS HB3 H 2.011 0.020 . 46 8 8 LYS HG2 H 1.452 0.020 . 47 8 8 LYS HG3 H 1.452 0.020 . 48 8 8 LYS HD2 H 1.683 0.020 . 49 8 8 LYS HD3 H 1.683 0.020 . 50 8 8 LYS HE2 H 2.967 0.020 . 51 8 8 LYS HE3 H 2.967 0.020 . 52 8 8 LYS HZ H 7.416 0.020 . 53 9 9 VAL H H 8.043 0.020 . 54 9 9 VAL HA H 3.698 0.020 . 55 9 9 VAL HB H 2.246 0.020 . 56 9 9 VAL HG1 H 1.083 0.020 . 57 9 9 VAL HG2 H 0.983 0.020 . 58 10 10 VAL H H 8.315 0.020 . 59 10 10 VAL HA H 3.632 0.020 . 60 10 10 VAL HB H 2.112 0.020 . 61 10 10 VAL HG1 H 1.039 0.020 . 62 10 10 VAL HG2 H 0.972 0.020 . 63 11 11 GLY H H 8.001 0.020 . 64 11 11 GLY HA2 H 3.933 0.020 . 65 11 11 GLY HA3 H 3.866 0.020 . 66 12 12 ALA H H 7.736 0.020 . 67 12 12 ALA HA H 4.252 0.020 . 68 12 12 ALA HB H 1.375 0.020 . 69 13 13 PHE H H 7.918 0.020 . 70 13 13 PHE HA H 4.414 0.020 . 71 13 13 PHE HB2 H 3.111 0.020 . 72 13 13 PHE HB3 H 3.252 0.020 . 73 14 14 GLY H H 8.148 0.020 . 74 14 14 GLY HA2 H 3.989 0.020 . 75 14 14 GLY HA3 H 3.989 0.020 . 76 15 15 SER H H 7.849 0.020 . 77 15 15 SER HA H 4.543 0.020 . 78 15 15 SER HB2 H 3.924 0.020 . 79 15 15 SER HB3 H 3.924 0.020 . 80 16 16 LEU H H 7.700 0.020 . 81 16 16 LEU HA H 4.303 0.020 . 82 16 16 LEU HB2 H 1.747 0.020 . 83 16 16 LEU HB3 H 1.747 0.020 . 84 16 16 LEU HG H 1.599 0.020 . 85 16 16 LEU HD1 H 0.900 0.020 . 86 16 16 LEU HD2 H 0.861 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 34284 >> _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 * >> >> 6 451.920 1044.529 0.016 1.007 7.840 4.531 5489.721 3172.521 1.681 8.103 6.576 31.702 451 452 1041 1048 +8.051266e+06 +1.375544e+05 +6.509679e+07 0.00000 1 None 1 3 >> 7 396.975 1065.959 0.022 0.512 8.147 4.411 5704.697 3088.674 2.435 8.028 9.527 31.409 396 398 1061 1071 +1.113116e+07 +1.311381e+05 +1.905128e+08 0.00000 1 None 5 1 >> 10 438.051 1065.943 0.020 0.417 7.918 4.411 5543.987 3088.736 2.496 7.706 9.767 30.149 437 439 1061 1071 +1.270629e+07 +1.319460e+05 +2.121891e+08 0.00000 1 None 8 1 >> 13 332.758 1082.810 0.048 0.616 8.506 4.317 5955.945 3022.744 2.820 7.571 11.033 29.622 331 334 1078 1087 +8.866434e+06 +1.330756e+05 +1.735939e+08 0.00000 1 None 11 1 >> 14 422.859 1083.360 0.044 1.406 8.003 4.314 5603.426 3020.593 2.337 8.756 9.143 34.257 422 424 1079 1088 +5.705921e+06 +1.324234e+05 +9.557876e+07 0.00000 1 None 12 1 >> 17 430.175 1085.802 0.055 3.134 7.962 4.300 5574.801 3011.039 2.326 9.951 9.102 38.933 430 431 1081 1089 +4.777334e+06 +1.337613e+05 +6.137330e+07 0.00000 1 None 15 1 >> 19 478.850 1086.341 0.061 0.666 7.690 4.297 5384.359 3008.931 3.403 7.564 13.313 29.593 477 481 1081 1090 +8.710605e+06 +1.307823e+05 +2.248261e+08 0.00000 1 None 13 3 >> 20 437.731 1094.499 0.068 1.389 7.919 4.252 5545.237 2977.013 2.537 7.862 9.927 30.761 437 439 1091 1098 +5.384648e+06 +1.352985e+05 +7.845733e+07 0.00000 1 None 17 1 >> 21 470.742 1094.632 0.028 0.509 7.735 4.251 5416.081 2976.491 2.495 7.638 9.763 29.886 469 472 1090 1100 +1.249069e+07 +1.352690e+05 +2.214223e+08 0.00000 1 None 18 1 >> 23 294.310 1118.386 0.013 0.399 8.721 4.118 6106.372 2883.555 2.217 9.077 8.674 35.514 293 295 1111 1125 +2.354186e+07 +1.368614e+05 +4.226868e+08 0.00000 1 None 19 4 >> 26 415.575 1127.434 0.087 1.387 8.043 4.068 5631.924 2848.154 2.444 7.514 9.563 29.400 415 416 1124 1131 +5.064730e+06 +1.406532e+05 +5.901364e+07 0.00000 1 None 21 1 >> 27 494.010 1127.543 0.036 0.617 7.605 4.067 5325.045 2847.726 2.997 7.537 11.726 29.490 492 495 1123 1132 +1.017245e+07 +1.311722e+05 +2.084649e+08 0.00000 1 None 22 1 >> 30 422.995 1129.296 0.074 5.611 8.002 4.057 5602.892 2840.868 2.338 11.239 9.149 43.973 423 423 1127 1133 +3.042072e+06 +1.303991e+05 +1.953170e+07 0.00000 1 None 25 1 >> 31 332.559 1132.190 0.229 1.696 8.507 4.041 5956.725 2829.546 3.219 7.579 12.593 29.654 332 333 1130 1134 +3.375291e+06 +1.358731e+05 +2.939779e+07 0.00000 1 None 26 1 >> 33 484.334 1132.515 0.214 2.033 7.659 4.039 5362.904 2828.274 3.054 6.877 11.950 26.906 484 485 1132 1134 +2.751556e+06 +1.341410e+05 +1.488905e+07 0.00000 1 None 28 1 >> 34 294.299 1133.623 0.016 2.172 8.721 4.033 6106.418 2823.938 2.210 18.817 8.646 73.623 293 295 1120 1146 +1.806590e+07 +1.339499e+05 +7.183060e+08 0.00000 1 None 19 4 >> 35 294.284 1137.090 0.014 7.657 8.721 4.014 6106.474 2810.376 2.134 28.249 8.351 110.523 293 295 1117 1146 +1.783987e+07 +1.339695e+05 +8.581070e+08 0.00000 3 None 19 4 >> 37 396.969 1142.285 0.008 0.161 8.147 3.985 5704.721 2790.051 2.696 7.709 10.548 30.161 395 399 1137 1147 +3.612492e+07 +1.311749e+05 +7.068653e+08 0.00000 1 None 29 3 >> 40 450.237 1142.287 0.044 0.836 7.850 3.985 5496.310 2790.041 2.624 8.326 10.266 32.576 449 452 1138 1148 +8.380176e+06 +1.333999e+05 +2.238096e+08 0.00000 1 None 30 6 >> 41 451.644 1142.116 0.029 0.919 7.842 3.986 5490.804 2790.710 1.962 8.828 7.677 34.538 451 452 1137 1148 +8.878160e+06 +1.421575e+05 +1.245273e+08 0.00000 1 None 30 6 >> 45 422.678 1151.680 0.059 0.925 8.004 3.932 5604.133 2753.290 3.104 9.427 12.146 36.882 421 425 1145 1159 +9.880462e+06 +1.320152e+05 +3.615986e+08 0.00000 3 None 32 4 >> 47 450.234 1154.334 0.044 1.081 7.850 3.917 5496.321 2742.907 2.568 9.091 10.046 35.569 449 452 1148 1160 +7.950625e+06 +1.328724e+05 +2.427810e+08 0.00000 1 None 30 6 >> 48 451.667 1154.371 0.027 1.266 7.842 3.917 5490.712 2742.764 1.919 9.605 7.509 37.580 451 452 1147 1160 +8.663294e+06 +1.407677e+05 +1.369484e+08 0.00000 1 None 30 6 >> 50 477.617 1154.196 0.097 2.547 7.697 3.918 5389.182 2743.447 2.077 8.460 8.127 33.102 477 478 1152 1156 +3.016754e+06 +1.407201e+05 +2.450675e+07 0.00000 1 None 34 1 >> 54 423.400 1162.938 0.032 0.318 8.000 3.869 5601.309 2709.242 3.019 8.114 11.813 31.744 422 425 1157 1169 +1.958615e+07 +1.351672e+05 +4.737689e+08 0.00000 1 None 32 4 >> 56 470.708 1163.004 0.043 0.970 7.735 3.869 5416.216 2708.986 2.441 9.119 9.551 35.679 470 472 1156 1169 +7.976926e+06 +1.344133e+05 +1.684240e+08 0.00000 1 None 33 4 >> 58 430.213 1175.471 0.025 0.506 7.961 3.799 5574.652 2660.210 2.515 7.589 9.842 29.692 429 431 1171 1180 +1.320846e+07 +1.342253e+05 +2.106190e+08 0.00000 1 None 37 1 >> 59 367.176 1175.421 0.053 1.682 8.314 3.799 5821.284 2660.404 2.300 8.102 8.997 31.701 367 368 1172 1179 +4.946656e+06 +1.345986e+05 +5.395112e+07 0.00000 1 None 38 1 >> 61 493.816 1179.137 0.062 4.208 7.606 3.779 5325.806 2645.865 2.436 14.543 9.531 56.899 493 494 1173 1184 +4.589810e+06 +1.308699e+05 +8.256406e+07 0.00000 1 None 40 1 >> 62 422.871 1181.361 0.078 2.645 8.003 3.766 5603.376 2637.165 2.481 9.476 9.705 37.077 422 423 1177 1184 +3.506586e+06 +1.308628e+05 +4.208839e+07 0.00000 1 None 41 1 >> 64 484.404 1181.924 0.101 0.673 7.659 3.763 5362.630 2634.960 3.330 7.427 13.029 29.060 483 486 1177 1187 +7.631647e+06 +1.333663e+05 +1.638645e+08 0.00000 1 None 43 1 >> 65 367.085 1193.695 0.060 1.436 8.314 3.697 5821.640 2588.906 2.402 7.742 9.398 30.291 367 368 1190 1197 +4.149608e+06 +1.315527e+05 +4.439511e+07 0.00000 3 None 44 1 >> 66 415.482 1193.830 0.040 0.461 8.044 3.697 5632.285 2588.379 2.584 7.579 10.109 29.652 414 417 1188 1199 +1.331053e+07 +1.413813e+05 +2.517404e+08 0.00000 1 None 45 1 >> 68 470.620 1193.672 0.068 1.263 7.736 3.698 5416.560 2588.996 2.470 8.307 9.664 32.500 470 471 1190 1198 +6.081826e+06 +1.380894e+05 +7.796694e+07 0.00000 1 None 47 1 >> 70 367.287 1205.628 0.030 0.524 8.313 3.631 5820.850 2542.219 2.514 7.660 9.835 29.968 366 368 1201 1211 +1.230263e+07 +1.354403e+05 +2.020982e+08 0.00000 1 None 49 1 >> 71 423.094 1205.452 0.058 1.417 8.001 3.632 5602.504 2542.907 2.638 7.861 10.320 30.755 422 424 1202 1209 +5.242946e+06 +1.322332e+05 +8.067977e+07 0.00000 1 None 50 1 >> 72 437.699 1205.990 0.124 1.404 7.920 3.629 5545.361 2540.803 2.823 7.602 11.045 29.744 437 438 1203 1208 +3.807204e+06 +1.344001e+05 +3.660439e+07 0.00000 1 None 51 1 >> 73 470.911 1206.098 0.075 2.938 7.734 3.628 5415.419 2540.382 2.086 8.993 8.162 35.185 471 471 1206 1206 +2.487963e+06 +1.322312e+05 +2.478423e+06 0.00000 1 None 52 1 >> 76 415.515 1232.375 0.078 1.383 8.044 3.481 5632.157 2437.571 2.281 7.656 8.923 29.955 415 416 1229 1236 +5.417948e+06 +1.455018e+05 +6.264028e+07 0.00000 1 None 55 1 >> 78 422.987 1232.240 0.025 0.607 8.002 3.482 5602.923 2438.100 2.420 7.882 9.467 30.840 422 424 1228 1237 +9.757794e+06 +1.317748e+05 +1.577045e+08 0.00000 1 None 57 1 >> 79 430.213 1232.302 0.064 2.302 7.961 3.482 5574.650 2437.857 2.011 8.489 7.868 33.213 430 430 1230 1234 +3.294840e+06 +1.366573e+05 +1.464398e+07 0.00000 1 None 58 1 >> 82 452.989 1256.551 0.035 6.489 7.834 3.346 5485.541 2342.982 1.448 11.978 5.666 46.865 453 453 1256 1258 +2.620628e+06 +1.408714e+05 +7.539143e+06 0.00000 1 None 61 1 >> 83 397.035 1274.171 0.053 1.259 8.147 3.248 5704.461 2274.043 2.577 8.394 10.082 32.841 396 398 1270 1278 +5.091596e+06 +1.301619e+05 +8.573385e+07 0.00000 1 None 62 1 >> 86 437.923 1274.517 0.023 0.697 7.918 3.246 5544.485 2272.691 2.492 8.328 9.750 32.583 437 439 1269 1280 +1.134884e+07 +1.320930e+05 +2.090160e+08 0.00000 1 None 65 1 >> 88 332.646 1281.033 0.042 0.638 8.507 3.209 5956.382 2247.195 2.905 9.446 11.365 36.956 331 334 1275 1288 +1.298298e+07 +1.337985e+05 +3.687246e+08 0.00000 1 None 67 1 >> 90 479.380 1289.203 0.124 2.412 7.687 3.164 5382.284 2215.231 2.663 9.605 10.421 37.581 479 480 1284 1292 +3.860275e+06 +1.361483e+05 +5.434830e+07 0.00000 1 None 68 1 >> 91 396.847 1298.557 0.059 2.718 8.148 3.111 5705.197 2178.634 2.277 9.996 8.910 39.109 396 397 1295 1303 +4.079312e+06 +1.314850e+05 +5.352728e+07 0.00000 1 None 69 1 >> 93 437.904 1298.874 0.011 0.274 7.919 3.110 5544.560 2177.392 2.473 8.670 9.674 33.922 437 439 1293 1305 +2.475241e+07 +1.310487e+05 +4.776504e+08 0.00000 1 None 71 2 >> 95 479.755 1337.002 0.075 0.898 7.685 2.897 5380.818 2028.215 3.370 8.980 13.187 35.136 478 482 1332 1343 +7.995967e+06 +1.310987e+05 +2.386170e+08 0.00000 1 None 72 1 >> 98 484.933 1337.311 0.045 4.262 7.656 2.895 5360.561 2027.007 1.854 10.110 7.254 39.556 485 485 1335 1340 +3.290934e+06 +1.339272e+05 +1.779340e+07 0.00000 1 None 75 1 >> 99 479.811 1358.331 0.131 2.548 7.684 2.777 5380.599 1944.768 3.050 8.200 11.935 32.084 479 480 1356 1361 +3.550024e+06 +1.333289e+05 +3.562746e+07 0.00000 1 None 76 1 >> 100 367.293 1453.294 0.024 0.549 8.313 2.247 5820.826 1573.224 2.448 8.834 9.577 34.564 366 368 1447 1459 +1.477274e+07 +1.347904e+05 +2.795641e+08 0.00000 1 None 77 1 >> 102 415.708 1453.294 0.013 0.282 8.043 2.247 5631.403 1573.223 2.496 8.656 9.764 33.867 414 417 1447 1459 +2.751587e+07 +1.345272e+05 +5.794360e+08 0.00000 1 None 78 3 >> 107 422.842 1464.810 0.016 0.410 8.003 2.182 5603.491 1528.166 2.390 8.623 9.351 33.737 421 424 1459 1471 +1.702055e+07 +1.319798e+05 +3.606283e+08 0.00000 1 None 82 3 >> 109 430.261 1464.776 0.026 0.593 7.961 2.183 5574.463 1528.301 2.453 8.848 9.597 34.620 429 431 1459 1471 +1.298379e+07 +1.337836e+05 +2.464788e+08 0.00000 1 None 83 1 >> 113 367.192 1478.539 0.012 0.437 8.314 2.106 5821.221 1474.453 2.344 8.911 9.171 34.863 366 368 1473 1485 +2.219914e+07 +1.334710e+05 +4.136394e+08 0.00000 1 None 87 1 >> 116 422.953 1477.823 0.017 0.392 8.002 2.110 5603.055 1477.251 2.641 8.585 10.332 33.587 421 424 1472 1484 +1.722447e+07 +1.305227e+05 +3.963692e+08 0.00000 1 None 82 3 >> 118 484.321 1477.626 0.036 0.437 7.659 2.111 5362.954 1478.024 3.176 8.335 12.428 32.612 482 486 1472 1484 +1.711781e+07 +1.330439e+05 +4.535809e+08 0.00000 1 None 91 1 >> 121 493.864 1492.367 0.026 0.608 7.606 2.028 5325.616 1420.350 2.735 8.753 10.700 34.248 492 495 1486 1498 +1.309366e+07 +1.312920e+05 +3.234326e+08 0.00000 1 None 94 2 >> 122 415.668 1492.734 0.047 1.272 8.043 2.026 5631.559 1418.915 2.339 9.410 9.152 36.817 415 416 1488 1500 +7.261380e+06 +1.358658e+05 +1.292725e+08 0.00000 1 None 95 2 >> 124 493.968 1503.469 0.032 1.231 7.605 1.966 5325.208 1376.913 2.637 9.972 10.316 39.014 493 495 1496 1509 +9.021904e+06 +1.308176e+05 +2.424584e+08 0.00000 3 None 94 2 >> 126 415.688 1504.090 0.046 0.934 8.043 1.963 5631.482 1374.484 2.508 8.980 9.812 35.134 415 417 1498 1509 +8.157376e+06 +1.345130e+05 +1.627974e+08 0.00000 1 None 95 2 >> 129 430.225 1539.986 0.011 0.212 7.961 1.762 5574.605 1234.040 2.559 8.508 10.014 33.286 429 432 1534 1546 +3.090889e+07 +1.326359e+05 +6.231729e+08 0.00000 1 None 99 2 >> 131 493.861 1539.865 0.036 0.724 7.606 1.763 5325.628 1234.515 2.639 8.337 10.326 32.620 492 495 1535 1545 +8.733893e+06 +1.312643e+05 +1.851175e+08 0.00000 1 None 100 1 >> 134 477.223 1542.628 0.032 0.325 7.699 1.748 5390.725 1223.702 3.503 7.821 13.705 30.599 476 479 1537 1548 +1.975509e+07 +1.316488e+05 +4.363212e+08 0.00000 1 None 103 2 >> 137 484.380 1549.636 0.078 0.706 7.659 1.708 5362.722 1196.286 3.263 7.775 12.766 30.418 483 486 1545 1555 +9.271201e+06 +1.339230e+05 +2.055628e+08 0.00000 1 None 105 1 >> 139 294.333 1555.409 0.010 0.305 8.721 1.676 6106.284 1173.696 2.218 8.939 8.677 34.973 293 295 1549 1561 +3.083332e+07 +1.378691e+05 +5.242725e+08 0.00000 1 None 106 3 >> 141 332.429 1555.099 0.122 2.549 8.508 1.678 5957.232 1174.911 2.397 9.265 9.380 36.250 332 333 1552 1558 +3.418284e+06 +1.388151e+05 +3.882371e+07 0.00000 1 None 108 1 >> 142 477.033 1568.655 0.177 2.670 7.700 1.602 5391.467 1121.871 3.822 8.400 14.952 32.864 476 478 1566 1571 +3.436596e+06 +1.312560e+05 +5.080256e+07 0.00000 1 None 109 1 >> 143 493.863 1569.495 0.075 2.130 7.606 1.598 5325.620 1118.584 2.719 9.098 10.638 35.597 493 495 1566 1574 +4.469063e+06 +1.312861e+05 +8.039990e+07 0.00000 1 None 110 1 >> 145 294.271 1572.041 0.011 0.370 8.721 1.583 6106.525 1108.624 2.206 9.727 8.633 38.058 293 295 1565 1579 +2.397985e+07 +1.348294e+05 +4.648169e+08 0.00000 1 None 106 3 >> 148 332.545 1572.633 0.095 1.154 8.507 1.580 5956.778 1106.307 3.130 8.979 12.245 35.130 331 334 1567 1578 +7.800754e+06 +1.355268e+05 +1.949501e+08 0.00000 1 None 114 1 >> 149 430.203 1601.374 0.029 0.779 7.962 1.419 5574.692 993.859 2.480 8.878 9.705 34.735 429 431 1596 1607 +1.080456e+07 +1.329321e+05 +2.039081e+08 0.00000 1 None 115 1 >> 151 434.687 1608.241 0.069 4.710 7.936 1.381 5557.146 966.990 1.883 9.665 7.366 37.813 435 435 1607 1610 -3.239648e+06 +1.426392e+05 -1.161073e+07 0.00000 1 None 117 1 >> 152 437.867 1609.273 0.023 0.429 7.919 1.375 5544.706 962.953 2.501 7.366 9.785 28.819 437 439 1605 1614 +1.247228e+07 +1.327030e+05 +1.952725e+08 0.00000 1 None 118 1 >> 154 467.416 1609.129 0.108 0.580 7.754 1.376 5429.095 963.519 3.411 6.856 13.347 26.824 465 468 1605 1613 -7.697145e+06 +1.339190e+05 -1.496665e+08 0.00000 1 None 120 3 >> 155 470.725 1609.177 0.010 0.147 7.735 1.376 5416.147 963.331 2.532 7.456 9.905 29.170 469 472 1604 1614 +3.649342e+07 +1.346955e+05 +6.459873e+08 0.00000 1 None 120 3 >> 157 429.914 1625.224 0.087 2.010 7.963 1.286 5575.820 900.546 2.665 8.622 10.426 33.733 429 430 1623 1628 +3.467773e+06 +1.304181e+05 +3.305636e+07 0.00000 1 None 121 1 >> 158 484.507 1628.630 0.187 2.081 7.658 1.267 5362.225 887.218 3.046 8.524 11.919 33.351 483 485 1626 1632 +4.005259e+06 +1.373421e+05 +6.419124e+07 0.00000 1 None 122 1 >> 159 415.668 1662.357 0.014 0.205 8.043 1.079 5631.561 755.262 2.532 7.201 9.905 28.174 414 417 1657 1667 +2.804349e+07 +1.367620e+05 +4.816815e+08 0.00000 1 None 123 5 >> 167 367.193 1669.958 0.011 0.201 8.314 1.036 5821.220 725.521 2.406 7.710 9.413 30.167 366 368 1665 1675 +2.685098e+07 +1.332647e+05 +4.416152e+08 0.00000 1 None 127 3 >> 169 415.653 1680.272 0.050 0.975 8.043 0.979 5631.619 685.169 2.336 8.042 9.138 31.465 415 416 1675 1684 +7.084546e+06 +1.380208e+05 +9.372679e+07 0.00000 1 None 129 1 >> 171 422.996 1680.489 0.139 1.287 8.002 0.977 5602.889 684.322 3.338 6.146 13.059 24.048 422 424 1679 1682 +3.409323e+06 +1.349707e+05 +3.225500e+07 0.00000 3 None 131 1 >> 174 367.054 1690.639 0.043 2.480 8.314 0.921 5821.764 644.610 2.187 10.601 8.557 41.478 367 368 1683 1695 +4.681179e+06 +1.313076e+05 +1.197615e+08 0.00000 1 None 127 3 >> 175 415.613 1691.346 0.132 2.530 8.043 0.917 5631.776 641.841 2.206 7.448 8.631 29.142 416 416 1691 1691 +2.582282e+06 +1.419494e+05 +2.414402e+06 0.00000 1 None 133 1 >> 176 422.863 1690.802 0.027 0.656 8.003 0.920 5603.408 643.971 2.461 8.450 9.629 33.062 422 424 1685 1697 +1.024472e+07 +1.321856e+05 +1.984178e+08 0.00000 1 None 134 1 >> 178 430.191 1690.912 0.048 1.004 7.962 0.919 5574.738 643.540 2.305 7.731 9.020 30.246 430 431 1688 1694 +5.490115e+06 +1.338699e+05 +5.512334e+07 0.00000 1 None 136 1 >> 179 484.247 1691.615 0.093 2.324 7.660 0.915 5363.243 640.789 2.787 9.831 10.904 38.464 483 485 1688 1699 +4.481276e+06 +1.327025e+05 +1.021908e+08 0.00000 1 None 137 1 >> 180 294.101 1699.501 0.060 2.279 8.722 0.871 6107.192 609.935 2.172 8.238 8.499 32.230 294 294 1697 1702 +3.499394e+06 +1.341020e+05 +1.836149e+07 0.00000 1 None 138 1 >> 182 422.813 1666.022 0.055 1.436 8.003 1.058 5603.604 740.923 2.390 8.599 9.351 33.644 421 423 1661 1670 +2.315638e+07 +2.364180e+05 +0.000000e+00 0.00000 1 None 139 1 >> 183 449.815 1041.324 0.055 1.436 7.852 4.549 5497.960 3185.058 2.390 8.599 9.351 33.644 448 450 1036 1045 +6.281228e+06 +2.364180e+05 +0.000000e+00 0.00000 1 None 140 1 >> 186 470.914 1152.937 0.055 1.436 7.734 3.925 5415.407 2748.373 2.390 8.599 9.351 33.644 469 471 1148 1157 +4.470732e+06 +2.364180e+05 +0.000000e+00 0.00000 1 None 143 1 >> 187 476.007 1082.971 0.055 1.436 7.706 4.316 5395.480 3022.116 2.390 8.599 9.351 33.644 475 477 1078 1087 +5.108749e+06 +2.364180e+05 +0.000000e+00 0.00000 1 None 13 3 >> 188 477.786 1040.492 0.055 1.436 7.696 4.553 5388.522 3188.317 2.390 8.599 9.351 33.644 476 478 1035 1044 +4.654310e+06 +2.364180e+05 +0.000000e+00 0.00000 1 None 144 1 >> 189 332.986 479.116 0.055 1.436 8.505 7.690 5955.052 5384.704 2.390 8.599 9.351 33.644 331 333 474 483 +9.927997e+06 +2.364180e+05 +0.000000e+00 0.00000 1 None 145 1 >> 190 367.302 414.587 0.055 1.436 8.313 8.051 5820.793 5637.174 2.390 8.599 9.351 33.644 366 368 410 419 +1.379106e+07 +2.364180e+05 +0.000000e+00 0.00000 1 None 146 2 >> 191 367.092 424.088 0.055 1.436 8.314 7.998 5821.612 5600.001 2.390 8.599 9.351 33.644 366 368 419 428 +8.385314e+06 +2.364180e+05 +0.000000e+00 0.00000 1 None 146 2 >> 192 397.223 437.548 0.055 1.436 8.146 7.923 5703.726 5547.338 2.390 8.599 9.351 33.644 396 398 433 442 +4.987104e+06 +2.364180e+05 +0.000000e+00 0.00000 1 None 147 2 >> 193 397.223 450.613 0.055 1.436 8.146 7.850 5703.726 5496.225 2.390 8.599 9.351 33.644 396 398 446 455 +4.959944e+06 +2.364180e+05 +0.000000e+00 0.00000 1 None 147 2 >> 194 416.891 494.952 0.055 1.436 8.036 7.602 5626.773 5322.748 2.390 8.599 9.351 33.644 415 417 490 499 +9.111565e+06 +2.364180e+05 +0.000000e+00 0.00000 1 None 148 1 >> 195 423.168 483.867 0.055 1.436 8.001 7.664 5602.214 5366.117 2.390 8.599 9.351 33.644 422 424 479 488 +1.118900e+07 +2.364180e+05 +0.000000e+00 0.00000 1 None 149 2 >> 196 429.446 492.180 0.055 1.436 7.966 7.617 5577.654 5333.590 2.390 8.599 9.351 33.644 428 430 487 496 +6.144810e+06 +2.364180e+05 +0.000000e+00 0.00000 1 None 150 1 >> 197 423.378 471.199 0.055 1.436 8.000 7.734 5601.395 5415.682 2.390 8.599 9.351 33.644 422 424 466 475 +3.712272e+06 +2.364180e+05 +0.000000e+00 0.00000 1 None 149 2 >> 198 438.234 469.219 0.055 1.436 7.917 7.746 5543.271 5423.426 2.390 8.599 9.351 33.644 437 439 464 473 +9.973518e+06 +2.364180e+05 +0.000000e+00 0.00000 1 None 151 1 >> 199 434.049 460.906 0.055 1.436 7.940 7.792 5559.644 5455.953 2.390 8.599 9.351 33.644 433 435 456 465 +3.201670e+06 +2.364180e+05 +0.000000e+00 0.00000 1 None 152 2 >> 200 433.840 454.571 0.055 1.436 7.941 7.827 5560.462 5480.735 2.390 8.599 9.351 33.644 432 434 450 459 +2.925278e+06 +2.364180e+05 +0.000000e+00 0.00000 1 None 152 2 >>; >> >> 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 . . 8012.821 Hz . . . 4.638 . . 34284 1 >> 2 . . H 1 HN . . 8012.821 Hz . . . 4.640 . . 34284 1 >> >> stop_ >> >>save_ >> ; save_