data_34405 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of pleurocidin VA in SDS micelles ; _BMRB_accession_number 34405 _BMRB_flat_file_name bmr34405.str _Entry_type original _Submission_date 2019-05-21 _Accession_date 2019-05-21 _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 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" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-04 original BMRB . stop_ _Original_release_date 2020-06-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A pleurocidin analogue with greater conformational flexibility, enhanced antimicrobial potency and in vivo therapeutic efficacy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33247193 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Manzo Giorgia . . 2 Hind Charlotte K. . 3 Ferguson Philip M. . 4 Amison Richard T. . 5 Hodgson-Casson Alice C. . 6 Ciazynska Katarzyna A. . 7 Weller Bethany J. . 8 Clarke Maria . . 9 Lam Carolyn . . 10 Man Rico . . 11 Shaughnessy Blaze . . 12 Clifford Melanie . . 13 Bui Tam T. . 14 Drake Alex F. . 15 Atkinson 'R Andrew' A. . 16 Lam Jenny . . 17 Pitchford Simon C. . 18 Page Clive P. . 19 Phoenix David A. . 20 Lorenz Christian D. . 21 Sutton 'J Mark' M. . 22 Mason 'A James' J. . stop_ _Journal_abbreviation 'Commun. Biol.' _Journal_name_full 'Communications biology' _Journal_volume 3 _Journal_issue 1 _Journal_ISSN 2399-3642 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 697 _Page_last 697 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Pleurocidin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 2662.077 _Mol_thiol_state 'not present' _Details ; Analogue of the antimicrobial peptide pleurocidin, originally extracted from Winter Flounder fish, obtained through sequence optimisation. ; ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; GWGSFFKKAAHAGKHAGKAA LTHYL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 TRP 3 GLY 4 SER 5 PHE 6 PHE 7 LYS 8 LYS 9 ALA 10 ALA 11 HIS 12 ALA 13 GLY 14 LYS 15 HIS 16 ALA 17 GLY 18 LYS 19 ALA 20 ALA 21 LEU 22 THR 23 HIS 24 TYR 25 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 Pleurocidin VA, 50 mM U-98% 2D deuterated sodium dodecyl sulphate (SDS-d25), 5 mM U-98% 2D Tris(hydroxymethyl-d3)-amino-d2-methane, 0.05 % w/w U-99.9% 2D 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 0.5 mM 'natural abundance' 'deuterated sodium dodecyl sulphate (SDS-d25)' 50 mM '[U-98% 2D]' Tris(hydroxymethyl-d3)-amino-d2-methane 5 mM '[U-98% 2D]' '3-(trimethylsilyl)propionic-2,2,3,3-d4 acid, sodium salt' 0.05 '% w/w' '[U-99.9% 2D]' 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 NMRDraw _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 'structure calculation' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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 310 . 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 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 unit_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 TRP H H 8.021 0.020 1 2 2 2 TRP HA H 4.306 0.020 1 3 2 2 TRP HB2 H 3.299 0.020 1 4 2 2 TRP HB3 H 3.299 0.020 1 5 3 3 GLY H H 8.630 0.020 1 6 3 3 GLY HA2 H 3.749 0.020 1 7 3 3 GLY HA3 H 3.749 0.020 1 8 4 4 SER H H 8.491 0.020 1 9 4 4 SER HA H 3.971 0.020 1 10 4 4 SER HB2 H 3.819 0.020 1 11 4 4 SER HB3 H 3.819 0.020 1 12 5 5 PHE H H 8.158 0.020 1 13 5 5 PHE HA H 4.263 0.020 1 14 5 5 PHE HB2 H 3.110 0.020 2 15 5 5 PHE HB3 H 3.000 0.020 2 16 6 6 PHE H H 8.029 0.020 1 17 6 6 PHE HA H 4.217 0.020 1 18 6 6 PHE HB2 H 3.244 0.020 2 19 6 6 PHE HB3 H 3.011 0.020 2 20 8 8 LYS H H 8.002 0.020 1 21 8 8 LYS HA H 4.037 0.020 1 22 9 9 ALA H H 8.144 0.020 1 23 9 9 ALA HA H 4.016 0.020 1 24 9 9 ALA HB H 1.587 0.020 1 25 10 10 ALA H H 8.266 0.020 1 26 10 10 ALA HA H 4.167 0.020 1 27 10 10 ALA HB H 1.572 0.020 1 28 11 11 HIS H H 8.165 0.020 1 29 11 11 HIS HA H 4.519 0.020 1 30 11 11 HIS HB2 H 3.374 0.020 1 31 12 12 ALA H H 8.463 0.020 1 32 12 12 ALA HA H 4.194 0.020 1 33 12 12 ALA HB H 1.474 0.020 1 34 13 13 GLY H H 8.644 0.020 1 35 13 13 GLY HA2 H 3.735 0.020 1 36 13 13 GLY HA3 H 3.735 0.020 1 37 14 14 LYS H H 8.213 0.020 1 38 14 14 LYS HA H 3.972 0.020 1 39 14 14 LYS HB2 H 1.889 0.020 2 40 14 14 LYS HB3 H 1.683 0.020 2 41 14 14 LYS HD2 H 1.585 0.020 1 42 14 14 LYS HD3 H 1.585 0.020 1 43 14 14 LYS HE2 H 2.958 0.020 1 44 14 14 LYS HE3 H 2.958 0.020 1 45 15 15 HIS H H 8.513 0.020 1 46 15 15 HIS HA H 4.555 0.020 1 47 15 15 HIS HB2 H 3.362 0.020 2 48 15 15 HIS HB3 H 3.236 0.020 2 49 16 16 ALA H H 8.422 0.020 1 50 16 16 ALA HA H 4.213 0.020 1 51 16 16 ALA HB H 1.476 0.020 1 52 17 17 GLY H H 8.019 0.020 1 53 17 17 GLY HA2 H 3.930 0.020 1 54 17 17 GLY HA3 H 3.930 0.020 1 55 18 18 LYS H H 7.694 0.020 1 56 18 18 LYS HA H 4.047 0.020 1 57 18 18 LYS HB2 H 1.834 0.020 2 58 18 18 LYS HB3 H 1.682 0.020 2 59 18 18 LYS HG2 H 1.266 0.020 1 60 18 18 LYS HG3 H 1.266 0.020 1 61 18 18 LYS HD2 H 1.558 0.020 1 62 18 18 LYS HD3 H 1.558 0.020 1 63 18 18 LYS HE2 H 2.934 0.020 1 64 18 18 LYS HE3 H 2.934 0.020 1 65 19 19 ALA H H 8.061 0.020 1 66 19 19 ALA HA H 4.311 0.020 1 67 19 19 ALA HB H 1.516 0.020 1 68 20 20 ALA H H 8.209 0.020 1 69 20 20 ALA HA H 3.994 0.020 1 70 20 20 ALA HB H 1.382 0.020 1 71 21 21 LEU H H 8.296 0.020 1 72 21 21 LEU HA H 4.152 0.020 1 73 21 21 LEU HB2 H 1.835 0.020 1 74 21 21 LEU HB3 H 1.835 0.020 1 75 21 21 LEU HD1 H 0.961 0.020 2 76 21 21 LEU HD2 H 0.933 0.020 2 77 22 22 THR H H 8.303 0.020 1 78 22 22 THR HA H 4.272 0.020 1 79 22 22 THR HB H 3.938 0.020 1 80 22 22 THR HG2 H 1.266 0.020 1 81 23 23 HIS H H 7.903 0.020 1 82 23 23 HIS HA H 4.462 0.020 1 83 23 23 HIS HB2 H 3.388 0.020 2 84 23 23 HIS HB3 H 3.312 0.020 2 85 24 24 TYR H H 8.166 0.020 1 86 24 24 TYR HA H 4.117 0.020 1 87 24 24 TYR HB2 H 3.202 0.020 2 88 24 24 TYR HB3 H 3.202 0.020 2 89 25 25 LEU H H 8.144 0.020 1 90 25 25 LEU HA H 4.178 0.020 1 91 25 25 LEU HB2 H 1.807 0.020 1 92 25 25 LEU HB3 H 1.807 0.020 1 93 25 25 LEU HD1 H 0.934 0.020 1 94 25 25 LEU HD2 H 0.934 0.020 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $software_3 stop_ _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 2 H H-aliphatic 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 34405 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Chem_shift_reference_ID 1 >> _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 >> _Spectral_peak_list.Experiment_ID 2 >> _Spectral_peak_list.Experiment_name '2D 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 * >> >> 1 460.658 491.461 1.000 1.000 8.667 8.449 6935.981 6761.864 1.000 1.000 5.549 5.549 459 462 489 492 -1.714903e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 1 2 >> 2 461.905 523.982 1.000 1.000 8.658 8.224 6929.064 6581.418 1.000 1.000 5.549 5.549 460 463 522 525 -1.619255e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 1 2 >> 3 485.590 553.546 1.000 1.000 8.494 8.019 6797.642 6417.377 1.000 1.000 5.549 5.549 484 487 552 555 -2.835300e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 2 1 >> 4 490.078 538.764 1.000 1.000 8.463 8.121 6772.740 6499.398 1.000 1.000 5.549 5.549 488 491 537 540 -1.371946e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 3 1 >> 5 512.018 553.546 1.000 1.000 8.311 8.019 6651.001 6417.377 1.000 1.000 5.549 5.549 510 513 552 555 -3.923641e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 4 1 >> 6 525.731 551.575 1.000 1.000 8.216 8.032 6574.916 6428.313 1.000 1.000 5.549 5.549 524 527 550 553 -4.511210e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 5 2 >> 7 531.715 552.068 1.000 1.000 8.174 8.029 6541.714 6425.579 1.000 1.000 5.549 5.549 530 533 550 553 -8.607149e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 6 1 >> 8 525.980 567.835 1.000 1.000 8.214 7.920 6573.532 6338.091 1.000 1.000 5.549 5.549 524 527 566 569 -2.362791e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 5 2 >> 9 541.189 567.835 1.000 1.000 8.108 7.920 6489.145 6338.091 1.000 1.000 5.549 5.549 539 542 566 569 -2.351857e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 7 1 >> 10 545.677 567.835 1.000 1.000 8.077 7.920 6464.244 6338.091 1.000 1.000 5.549 5.549 544 547 566 569 -2.704947e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 8 1 >> 11 553.904 567.835 1.000 1.000 8.020 7.920 6418.592 6338.091 1.000 1.000 5.549 5.549 552 555 566 569 -5.829298e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 9 3 >> 12 553.406 578.183 1.000 1.000 8.024 7.848 6421.358 6280.676 1.000 1.000 5.549 5.549 551 554 576 579 -2.904133e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 9 3 >> 13 553.156 600.849 1.000 1.000 8.025 7.691 6422.742 6154.911 1.000 1.000 5.549 5.549 551 554 599 602 -1.415788e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 9 3 >> 14 547.671 601.834 1.000 1.000 8.063 7.684 6453.177 6149.443 1.000 1.000 5.549 5.549 546 549 600 603 -2.180735e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 10 1 >> 15 532.213 600.356 1.000 1.000 8.171 7.694 6538.947 6157.645 1.000 1.000 5.549 5.549 530 533 598 601 -2.776771e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 11 2 >> 16 584.871 1024.144 1.000 1.000 7.805 4.756 6246.769 3806.193 1.000 1.000 5.549 5.549 583 586 1022 1025 -5.442395e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 12 1 >> 17 570.973 1065.788 1.000 1.000 7.902 4.467 6323.884 3575.125 1.000 1.000 5.549 5.549 569 572 1064 1067 -1.930765e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 13 1 >> 18 567.039 1070.593 1.000 1.000 7.929 4.434 6345.709 3548.463 1.000 1.000 5.549 5.549 565 568 1069 1072 -1.861683e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 14 1 >> 19 546.323 1064.186 1.000 1.000 8.073 4.478 6460.655 3584.012 1.000 1.000 5.549 5.549 544 547 1062 1065 -1.133139e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 15 1 >> 20 540.030 1060.983 1.000 1.000 8.116 4.501 6495.575 3601.787 1.000 1.000 5.549 5.549 538 541 1059 1062 -1.912764e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 16 1 >> 21 532.950 1057.246 1.000 1.000 8.165 4.526 6534.861 3622.524 1.000 1.000 5.549 5.549 531 534 1055 1058 -1.855516e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 17 1 >> 22 482.340 1051.373 1.000 1.000 8.516 4.567 6815.678 3655.110 1.000 1.000 5.549 5.549 480 483 1049 1052 -3.648449e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 18 1 >> 23 488.371 1057.780 1.000 1.000 8.475 4.523 6782.213 3619.561 1.000 1.000 5.549 5.549 486 489 1056 1059 -1.675994e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 19 2 >> 24 495.451 1057.780 1.000 1.000 8.425 4.523 6742.928 3619.561 1.000 1.000 5.549 5.549 493 496 1056 1059 -9.376660e+08 +1.411550e+08 +0.000000e+00 0.00000 1 None 20 1 >> 25 489.420 1107.432 1.000 1.000 8.467 4.178 6776.393 3344.056 1.000 1.000 5.549 5.549 487 490 1105 1108 -1.952888e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 19 2 >> 26 494.664 1103.161 1.000 1.000 8.431 4.208 6747.293 3367.756 1.000 1.000 5.549 5.549 493 496 1101 1104 -1.372124e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 21 1 >> 27 483.126 1135.729 1.000 1.000 8.511 3.982 6811.313 3187.049 1.000 1.000 5.549 5.549 481 484 1134 1137 -8.242945e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 22 2 >> 28 483.651 1153.881 1.000 1.000 8.507 3.856 6808.403 3086.326 1.000 1.000 5.549 5.549 482 485 1152 1155 -5.681716e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 22 2 >> 29 475.260 1169.364 1.000 1.000 8.565 3.749 6854.964 3000.417 1.000 1.000 5.549 5.549 473 476 1167 1170 -2.285493e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 23 1 >> 30 461.624 1170.432 1.000 1.000 8.660 3.742 6930.625 2994.491 1.000 1.000 5.549 5.549 460 463 1168 1171 -6.103258e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 24 1 >> 31 524.296 1170.966 1.000 1.000 8.225 3.738 6582.876 2991.529 1.000 1.000 5.549 5.549 522 525 1169 1172 -3.541027e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 25 1 >> 32 534.261 1160.288 1.000 1.000 8.156 3.812 6527.586 3050.778 1.000 1.000 5.549 5.549 532 535 1158 1161 -2.015136e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 26 1 >> 33 540.030 1159.220 1.000 1.000 8.116 3.819 6495.575 3056.702 1.000 1.000 5.549 5.549 538 541 1157 1160 -1.886002e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 27 1 >> 34 553.666 1158.153 1.000 1.000 8.022 3.827 6419.915 3062.627 1.000 1.000 5.549 5.549 552 555 1156 1159 -2.264484e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 28 4 >> 35 553.928 1143.203 1.000 1.000 8.020 3.930 6418.460 3145.575 1.000 1.000 5.549 5.549 552 555 1141 1144 -1.099858e+10 +1.411550e+08 +0.000000e+00 0.00000 1 None 28 4 >> 36 553.928 1110.636 1.000 1.000 8.020 4.156 6418.460 3326.282 1.000 1.000 5.549 5.549 552 555 1109 1112 -8.929800e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 28 4 >> 37 553.928 1089.814 1.000 1.000 8.020 4.301 6418.460 3441.816 1.000 1.000 5.549 5.549 552 555 1088 1091 -6.329664e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 28 4 >> 38 570.711 1135.729 1.000 1.000 7.904 3.982 6325.339 3187.049 1.000 1.000 5.549 5.549 569 572 1134 1137 -1.523130e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 29 1 >> 39 566.253 1136.263 1.000 1.000 7.935 3.979 6350.074 3184.086 1.000 1.000 5.549 5.549 564 567 1134 1137 -1.483478e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 30 1 >> 40 599.556 1126.653 1.000 1.000 7.704 4.045 6165.288 3237.409 1.000 1.000 5.549 5.549 598 601 1125 1128 -3.553165e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 31 3 >> 41 599.818 1141.602 1.000 1.000 7.702 3.942 6163.833 3154.462 1.000 1.000 5.549 5.549 598 601 1140 1143 -1.859110e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 31 3 >> 42 600.867 1103.695 1.000 1.000 7.695 4.204 6158.013 3364.793 1.000 1.000 5.549 5.549 599 602 1102 1105 -1.150016e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 31 3 >> 43 547.897 1088.746 1.000 1.000 8.062 4.308 6451.925 3447.741 1.000 1.000 5.549 5.549 546 549 1087 1090 -2.063431e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 32 1 >> 44 542.652 1088.746 1.000 1.000 8.098 4.308 6481.025 3447.741 1.000 1.000 5.549 5.549 541 544 1087 1090 -1.867516e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 33 1 >> 45 533.999 1093.017 1.000 1.000 8.158 4.278 6529.041 3424.042 1.000 1.000 5.549 5.549 532 535 1091 1094 -3.149550e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 34 3 >> 46 534.523 1105.297 1.000 1.000 8.155 4.193 6526.131 3355.906 1.000 1.000 5.549 5.549 533 536 1103 1106 -4.428314e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 34 3 >> 47 532.950 1113.839 1.000 1.000 8.165 4.134 6534.861 3308.507 1.000 1.000 5.549 5.549 531 534 1112 1115 -5.048480e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 34 3 >> 48 512.758 1111.703 1.000 1.000 8.305 4.149 6646.896 3320.357 1.000 1.000 5.549 5.549 511 514 1110 1113 -6.377350e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 35 2 >> 49 512.758 1092.483 1.000 1.000 8.305 4.282 6646.896 3427.004 1.000 1.000 5.549 5.549 511 514 1090 1093 -2.875153e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 35 2 >> 50 511.971 1143.737 1.000 1.000 8.311 3.927 6651.262 3142.612 1.000 1.000 5.549 5.549 510 513 1142 1145 -2.854873e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 36 1 >> 51 525.345 1138.398 1.000 1.000 8.218 3.964 6577.056 3172.236 1.000 1.000 5.549 5.549 523 526 1136 1139 -7.672764e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 37 1 >> 52 538.719 1129.856 1.000 1.000 8.125 4.023 6502.851 3219.635 1.000 1.000 5.549 5.549 537 540 1128 1131 -2.929234e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 38 1 >> 53 547.372 1107.432 1.000 1.000 8.065 4.178 6454.835 3344.056 1.000 1.000 5.549 5.549 545 548 1105 1108 -2.412366e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 39 2 >> 54 546.323 1114.373 1.000 1.000 8.073 4.130 6460.655 3305.545 1.000 1.000 5.549 5.549 544 547 1112 1115 -1.794611e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 39 2 >> 55 568.875 1220.619 1.000 1.000 7.916 3.394 6335.524 2716.024 1.000 1.000 5.549 5.549 567 570 1219 1222 -2.187193e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 40 2 >> 56 569.662 1230.229 1.000 1.000 7.911 3.327 6331.159 2662.701 1.000 1.000 5.549 5.549 568 571 1228 1231 -2.079528e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 40 2 >> 57 553.928 1235.034 1.000 1.000 8.020 3.294 6418.460 2636.039 1.000 1.000 5.549 5.549 552 555 1233 1236 -1.066895e+10 +1.411550e+08 +0.000000e+00 0.00000 1 None 41 1 >> 58 546.586 1249.983 1.000 1.000 8.071 3.190 6459.200 2553.092 1.000 1.000 5.549 5.549 545 548 1248 1251 -3.820926e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 42 1 >> 59 532.688 1232.364 1.000 1.000 8.167 3.312 6536.316 2650.851 1.000 1.000 5.549 5.549 531 534 1230 1233 -4.341927e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 43 1 >> 60 533.212 1250.517 1.000 1.000 8.164 3.186 6533.406 2550.129 1.000 1.000 5.549 5.549 531 534 1249 1252 -7.059694e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 44 2 >> 61 532.950 1276.144 1.000 1.000 8.165 3.009 6534.861 2407.933 1.000 1.000 5.549 5.549 531 534 1274 1277 -6.439022e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 44 2 >> 62 554.190 1277.212 1.000 1.000 8.018 3.001 6417.005 2402.008 1.000 1.000 5.549 5.549 552 555 1275 1278 -3.947633e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 45 1 >> 63 483.126 1244.644 1.000 1.000 8.511 3.227 6811.313 2582.716 1.000 1.000 5.549 5.549 481 484 1243 1246 -4.560993e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 46 2 >> 64 482.340 1223.288 1.000 1.000 8.516 3.375 6815.678 2701.213 1.000 1.000 5.549 5.549 480 483 1221 1224 -2.986499e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 46 2 >> 65 497.287 1226.492 1.000 1.000 8.413 3.353 6732.743 2683.438 1.000 1.000 5.549 5.549 495 498 1224 1227 -9.302072e+08 +1.411550e+08 +0.000000e+00 0.00000 1 None 47 1 >> 66 460.424 1497.726 1.000 1.000 8.668 1.473 6937.281 1178.450 1.000 1.000 5.549 5.549 458 461 1496 1499 -2.048424e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 48 1 >> 67 465.376 1496.864 1.000 1.000 8.634 1.478 6909.802 1183.233 1.000 1.000 5.549 5.549 463 466 1495 1498 -2.159384e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 49 1 >> 68 472.530 1492.985 1.000 1.000 8.584 1.505 6870.109 1204.756 1.000 1.000 5.549 5.549 471 474 1491 1494 -1.314107e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 50 1 >> 69 479.683 1494.709 1.000 1.000 8.535 1.493 6830.417 1195.190 1.000 1.000 5.549 5.549 478 481 1493 1496 -1.236622e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 51 1 >> 70 490.689 1496.433 1.000 1.000 8.458 1.481 6769.352 1185.624 1.000 1.000 5.549 5.549 489 492 1494 1497 -4.422720e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 52 1 >> 71 498.118 1496.433 1.000 1.000 8.407 1.481 6728.133 1185.624 1.000 1.000 5.549 5.549 496 499 1494 1497 -1.872011e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 53 1 >> 72 511.049 1446.869 1.000 1.000 8.317 1.825 6656.381 1460.639 1.000 1.000 5.549 5.549 509 512 1445 1448 -8.306898e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 54 1 >> 73 525.356 1434.802 1.000 1.000 8.218 1.909 6576.996 1527.599 1.000 1.000 5.549 5.549 523 526 1433 1436 -6.264989e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 55 1 >> 74 534.986 1443.852 1.000 1.000 8.151 1.846 6523.564 1477.379 1.000 1.000 5.549 5.549 533 536 1442 1445 -1.129162e+10 +1.411550e+08 +0.000000e+00 0.00000 1 None 56 1 >> 75 546.266 1438.680 1.000 1.000 8.073 1.882 6460.972 1506.076 1.000 1.000 5.549 5.549 544 547 1437 1440 -8.986504e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 57 1 >> 76 552.870 1433.508 1.000 1.000 8.027 1.918 6424.333 1534.773 1.000 1.000 5.549 5.549 551 554 1432 1435 -3.607814e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 58 1 >> 77 600.743 1439.973 1.000 1.000 7.695 1.873 6158.698 1498.902 1.000 1.000 5.549 5.549 599 602 1438 1441 -7.708713e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 59 4 >> 78 601.018 1471.867 1.000 1.000 7.694 1.652 6157.172 1321.936 1.000 1.000 5.549 5.549 599 602 1470 1473 -1.129880e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 59 4 >> 79 601.018 1485.228 1.000 1.000 7.694 1.559 6157.172 1247.802 1.000 1.000 5.549 5.549 599 602 1483 1486 -2.135528e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 59 4 >> 80 600.468 1509.363 1.000 1.000 7.697 1.392 6160.225 1113.882 1.000 1.000 5.549 5.549 598 601 1507 1510 -1.597291e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 59 4 >> 81 568.277 1510.656 1.000 1.000 7.921 1.383 6338.841 1106.708 1.000 1.000 5.549 5.549 566 569 1509 1512 -2.576387e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 60 1 >> 82 553.970 1527.465 1.000 1.000 8.020 1.266 6418.226 1013.442 1.000 1.000 5.549 5.549 552 555 1525 1528 -1.433433e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 61 1 >> 83 529.758 1531.775 1.000 1.000 8.188 1.236 6552.570 989.528 1.000 1.000 5.549 5.549 528 531 1530 1533 -7.101680e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 62 2 >> 84 511.324 1527.896 1.000 1.000 8.315 1.263 6654.854 1011.051 1.000 1.000 5.549 5.549 509 512 1526 1529 -1.972191e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 63 2 >> 85 510.499 1573.581 1.000 1.000 8.321 0.947 6659.434 757.559 1.000 1.000 5.549 5.549 508 511 1572 1575 -1.279475e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 63 2 >> 86 535.811 1575.305 1.000 1.000 8.146 0.935 6518.984 747.994 1.000 1.000 5.549 5.549 534 537 1573 1576 -2.533547e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 64 1 >> 87 530.033 1510.656 1.000 1.000 8.186 1.383 6551.043 1106.708 1.000 1.000 5.549 5.549 528 531 1509 1512 -4.478238e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 62 2 >> 88 526.457 1510.656 1.000 1.000 8.210 1.383 6570.889 1106.708 1.000 1.000 5.549 5.549 524 527 1509 1512 -5.725492e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 65 1 >> 89 513.525 1498.157 1.000 1.000 8.300 1.470 6642.641 1176.059 1.000 1.000 5.549 5.549 512 515 1496 1499 -3.951789e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 66 2 >> 90 514.626 1483.073 1.000 1.000 8.293 1.574 6636.535 1259.759 1.000 1.000 5.549 5.549 513 516 1481 1484 -6.238309e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 66 2 >> 91 541.864 1493.417 1.000 1.000 8.104 1.502 6485.398 1202.365 1.000 1.000 5.549 5.549 540 543 1491 1494 -5.004095e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 67 1 >> 92 552.319 1494.278 1.000 1.000 8.031 1.496 6427.386 1197.582 1.000 1.000 5.549 5.549 550 553 1492 1495 -1.079003e+10 +1.411550e+08 +0.000000e+00 0.00000 1 None 68 1 >> 93 546.541 1506.777 1.000 1.000 8.071 1.410 6459.445 1128.231 1.000 1.000 5.549 5.549 545 548 1505 1508 -2.066831e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 69 1 >> 94 536.912 1495.140 1.000 1.000 8.138 1.490 6512.877 1192.799 1.000 1.000 5.549 5.549 535 538 1493 1496 -2.714446e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 70 1 >> 95 534.711 1480.918 1.000 1.000 8.153 1.589 6525.090 1271.716 1.000 1.000 5.549 5.549 533 536 1479 1482 -2.925226e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 71 1 >> 96 547.092 1473.591 1.000 1.000 8.067 1.640 6456.392 1312.370 1.000 1.000 5.549 5.549 545 548 1472 1475 -3.134374e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 72 1 >> 97 553.178 1054.139 1.000 1.000 8.025 4.548 6422.622 3639.760 1.000 1.000 5.549 5.549 551 555 1052 1056 -1.157391e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 73 1 >> 98 460.059 1105.571 1.000 1.000 8.671 4.191 6939.305 3354.381 1.000 1.000 5.549 5.549 458 462 1103 1107 -8.608117e+08 +1.411550e+08 +0.000000e+00 0.00000 1 None 74 1 >> 99 489.405 1225.930 1.000 1.000 8.467 3.357 6776.476 2686.555 1.000 1.000 5.549 5.549 487 491 1223 1227 -1.494633e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 75 1 >> 100 531.057 600.252 1.000 1.000 8.179 7.695 6545.363 6158.223 1.000 1.000 5.549 5.549 529 533 598 602 -2.793481e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 11 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 . . 11363.636 Hz . . . 4.754 . . 34405 1 >> 2 . . H 1 H-aliphatic . . 11363.636 Hz . . . 4.750 . . 34405 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 . . 34405 1 >> >> stop_ >> >>save_ >> ; save_