data_34404 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of pleurocidin KR in SDS micelles ; _BMRB_accession_number 34404 _BMRB_flat_file_name bmr34404.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" 81 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 2830.240 _Mol_thiol_state 'not present' _Details 'Sequence modification of the antimicrobial peptide extracted from Winter Flounder fish' ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; GWGSFFRRAAHVGRHVGRAA LTHYL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 TRP 3 GLY 4 SER 5 PHE 6 PHE 7 ARG 8 ARG 9 ALA 10 ALA 11 HIS 12 VAL 13 GLY 14 ARG 15 HIS 16 VAL 17 GLY 18 ARG 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 _Details $entity_1 'chemical synthesis' . . . . . 'This sequence is a modification of the original isolated peptide pleurocidin' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details ; 0.5 mM NA Pleurocidin KR, 50 mM U-98% 2D deuterated sodium dodecyl sulphate, 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-d, 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' 50 mM '[U-98% 2D]' Tris(hydroxymethyl-d3)-amino-d2-methane 5 mM '[U-98% 2D]' 3-(Trimethylsilyl)propionic-2,2,3,3-d 0.05 '% w/w' '[U-99.9% 2D]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_2 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing 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_ ######################### # 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_1 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 8.020 0.020 1 2 2 2 TRP HA H 4.286 0.020 1 3 2 2 TRP HB2 H 3.278 0.020 1 4 2 2 TRP HB3 H 3.278 0.020 1 5 3 3 GLY H H 8.561 0.020 1 6 3 3 GLY HA2 H 3.751 0.020 1 7 3 3 GLY HA3 H 3.751 0.020 1 8 4 4 SER H H 8.487 0.020 1 9 4 4 SER HA H 3.958 0.020 1 10 4 4 SER HB2 H 3.806 0.020 1 11 4 4 SER HB3 H 3.806 0.020 1 12 5 5 PHE H H 8.210 0.020 1 13 5 5 PHE HA H 4.280 0.020 1 14 5 5 PHE HB2 H 3.097 0.020 1 15 5 5 PHE HB3 H 3.097 0.020 1 16 6 6 PHE H H 8.196 0.020 1 17 6 6 PHE HA H 4.265 0.020 1 18 6 6 PHE HB2 H 3.003 0.020 1 19 6 6 PHE HB3 H 3.003 0.020 1 20 7 7 ARG H H 7.779 0.020 1 21 7 7 ARG HA H 4.091 0.020 1 22 7 7 ARG HD2 H 3.145 0.020 1 23 7 7 ARG HD3 H 3.145 0.020 1 24 9 9 ALA H H 8.043 0.020 1 25 9 9 ALA HA H 4.018 0.020 1 26 9 9 ALA HB H 1.387 0.020 1 27 10 10 ALA H H 8.417 0.020 1 28 10 10 ALA HA H 4.117 0.020 1 29 10 10 ALA HB H 1.547 0.020 1 30 12 12 VAL H H 8.003 0.020 1 31 12 12 VAL HA H 3.921 0.020 1 32 12 12 VAL HB H 2.189 0.020 1 33 12 12 VAL HG1 H 1.040 0.020 2 34 12 12 VAL HG2 H 0.970 0.020 2 35 13 13 GLY H H 8.599 0.020 1 36 13 13 GLY HA2 H 3.741 0.020 1 37 13 13 GLY HA3 H 3.741 0.020 1 38 14 14 ARG H H 8.223 0.020 1 39 14 14 ARG HA H 3.972 0.020 1 40 15 15 HIS H H 7.940 0.020 1 41 15 15 HIS HA H 4.520 0.020 1 42 15 15 HIS HB2 H 3.379 0.020 2 43 15 15 HIS HB3 H 3.337 0.020 2 44 16 16 VAL H H 8.402 0.020 1 45 16 16 VAL HA H 3.829 0.020 1 46 16 16 VAL HB H 2.168 0.020 1 47 16 16 VAL HG1 H 1.041 0.020 2 48 16 16 VAL HG2 H 0.962 0.020 2 49 17 17 GLY H H 8.003 0.020 1 50 17 17 GLY HA2 H 3.921 0.020 1 51 17 17 GLY HA3 H 3.921 0.020 1 52 18 18 ARG H H 8.100 0.020 1 53 18 18 ARG HA H 4.071 0.020 1 54 18 18 ARG HB2 H 1.797 0.020 1 55 18 18 ARG HB3 H 1.797 0.020 1 56 20 20 ALA H H 8.169 0.020 1 57 20 20 ALA HA H 3.962 0.020 1 58 20 20 ALA HB H 1.214 0.020 1 59 21 21 LEU H H 8.293 0.020 1 60 21 21 LEU HA H 4.141 0.020 1 61 21 21 LEU HB2 H 1.798 0.020 1 62 21 21 LEU HB3 H 1.798 0.020 1 63 21 21 LEU HD1 H 0.932 0.020 1 64 21 21 LEU HD2 H 0.932 0.020 1 65 22 22 THR H H 8.314 0.020 1 66 22 22 THR HA H 4.274 0.020 1 67 22 22 THR HB H 3.921 0.020 1 68 22 22 THR HG2 H 1.260 0.020 1 69 23 23 HIS H H 8.495 0.020 1 70 23 23 HIS HA H 4.531 0.020 1 71 23 23 HIS HB2 H 3.359 0.020 2 72 23 23 HIS HB3 H 3.214 0.020 2 73 24 24 TYR H H 8.017 0.020 1 74 24 24 TYR HA H 4.196 0.020 1 75 25 25 LEU H H 8.160 0.020 1 76 25 25 LEU HA H 4.165 0.020 1 77 25 25 LEU HB2 H 1.800 0.020 1 78 25 25 LEU HB3 H 1.800 0.020 1 79 25 25 LEU HG H 1.589 0.020 1 80 25 25 LEU HD1 H 0.932 0.020 1 81 25 25 LEU HD2 H 0.932 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 34404 >> _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 * >> >> 1 472.740 1168.706 1.000 1.000 8.585 3.760 6870.544 3008.872 1.000 1.000 5.549 5.549 471 474 1167 1170 -5.869246e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 1 4 >> 2 471.283 1396.030 1.000 1.000 8.595 2.184 6878.630 1747.528 1.000 1.000 5.549 5.549 469 472 1394 1397 -1.987281e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 1 4 >> 3 469.713 1558.602 1.000 1.000 8.606 1.056 6887.337 845.477 1.000 1.000 5.549 5.549 468 471 1557 1560 -1.507804e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 1 4 >> 4 469.489 1568.935 1.000 1.000 8.607 0.985 6888.581 788.143 1.000 1.000 5.549 5.549 467 470 1567 1570 -1.223650e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 1 4 >> 5 484.285 1055.044 1.000 1.000 8.505 4.548 6806.482 3639.544 1.000 1.000 5.549 5.549 482 485 1053 1056 -3.880696e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 2 5 >> 6 484.397 1135.640 1.000 1.000 8.504 3.989 6805.860 3192.341 1.000 1.000 5.549 5.549 482 485 1134 1137 -9.384200e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 3 1 >> 7 484.397 1157.684 1.000 1.000 8.504 3.836 6805.860 3070.029 1.000 1.000 5.549 5.549 482 485 1156 1159 -8.542180e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 4 1 >> 8 483.949 1225.881 1.000 1.000 8.507 3.363 6808.348 2691.625 1.000 1.000 5.549 5.549 482 485 1224 1227 -3.372712e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 5 2 >> 9 484.285 1245.169 1.000 1.000 8.505 3.230 6806.482 2584.603 1.000 1.000 5.549 5.549 482 485 1243 1246 -4.598072e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 5 2 >> 10 494.149 1113.597 1.000 1.000 8.436 4.142 6751.750 3314.653 1.000 1.000 5.549 5.549 492 495 1112 1115 -2.559165e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 6 1 >> 11 493.589 1486.271 1.000 1.000 8.440 1.558 6754.859 1246.813 1.000 1.000 5.549 5.549 492 495 1484 1487 -5.744185e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 7 1 >> 12 510.179 1090.864 1.000 1.000 8.325 4.299 6662.809 3440.787 1.000 1.000 5.549 5.549 508 511 1089 1092 -2.991072e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 8 1 >> 13 511.075 1111.530 1.000 1.000 8.319 4.156 6657.833 3326.119 1.000 1.000 5.549 5.549 509 512 1110 1113 -4.320864e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 9 1 >> 14 510.515 1142.529 1.000 1.000 8.323 3.941 6660.943 3154.118 1.000 1.000 5.549 5.549 509 512 1141 1144 -2.706772e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 10 1 >> 15 511.412 1445.628 1.000 1.000 8.317 1.840 6655.968 1472.326 1.000 1.000 5.549 5.549 509 512 1444 1447 -6.866057e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 11 2 >> 16 511.188 1454.583 1.000 1.000 8.318 1.778 6657.211 1422.637 1.000 1.000 5.549 5.549 509 512 1453 1456 -3.950662e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 11 2 >> 17 511.188 1484.893 1.000 1.000 8.318 1.567 6657.211 1254.458 1.000 1.000 5.549 5.549 509 512 1483 1486 -3.955209e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 12 2 >> 18 509.282 1527.603 1.000 1.000 8.332 1.271 6667.785 1017.478 1.000 1.000 5.549 5.549 507 510 1526 1529 -2.199856e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 12 2 >> 19 510.179 1575.134 1.000 1.000 8.325 0.942 6662.809 753.742 1.000 1.000 5.549 5.549 508 511 1573 1576 -3.038082e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 13 1 >> 20 520.379 1171.461 1.000 1.000 8.255 3.741 6606.210 2993.583 1.000 1.000 5.549 5.549 518 521 1169 1172 -2.458758e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 14 1 >> 21 521.388 1135.640 1.000 1.000 8.248 3.989 6600.613 3192.341 1.000 1.000 5.549 5.549 519 522 1134 1137 -2.495769e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 15 1 >> 22 526.768 1092.242 1.000 1.000 8.210 4.290 6570.759 3433.142 1.000 1.000 5.549 5.549 525 528 1090 1093 -3.880272e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 16 1 >> 23 526.544 1110.153 1.000 1.000 8.212 4.166 6572.003 3333.764 1.000 1.000 5.549 5.549 525 528 1108 1111 -3.127772e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 17 1 >> 24 525.647 1139.085 1.000 1.000 8.218 3.965 6576.979 3173.229 1.000 1.000 5.549 5.549 524 527 1137 1140 -2.469849e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 18 1 >> 25 526.544 1236.903 1.000 1.000 8.212 3.287 6572.003 2630.469 1.000 1.000 5.549 5.549 525 528 1235 1238 -2.914734e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 19 3 >> 26 526.993 1259.636 1.000 1.000 8.209 3.129 6569.515 2504.335 1.000 1.000 5.549 5.549 525 528 1258 1261 -3.911906e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 19 3 >> 27 527.105 1276.857 1.000 1.000 8.208 3.010 6568.893 2408.778 1.000 1.000 5.549 5.549 525 528 1275 1278 -4.202964e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 19 3 >> 28 521.052 1425.651 1.000 1.000 8.250 1.978 6602.479 1583.171 1.000 1.000 5.549 5.549 519 522 1424 1427 -4.336894e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 20 1 >> 29 531.700 1108.775 1.000 1.000 8.176 4.175 6543.393 3341.409 1.000 1.000 5.549 5.549 530 533 1107 1110 -4.390905e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 21 1 >> 30 530.804 1139.774 1.000 1.000 8.182 3.960 6548.368 3169.407 1.000 1.000 5.549 5.549 529 532 1138 1141 -2.487677e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 22 1 >> 31 532.261 1253.436 1.000 1.000 8.172 3.172 6540.283 2538.735 1.000 1.000 5.549 5.549 530 533 1251 1254 -3.429560e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 23 1 >> 32 532.149 1277.546 1.000 1.000 8.173 3.005 6540.904 2404.956 1.000 1.000 5.549 5.549 530 533 1276 1279 -2.606894e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 24 1 >> 33 531.812 1444.939 1.000 1.000 8.175 1.844 6542.771 1476.148 1.000 1.000 5.549 5.549 530 533 1443 1446 -7.230810e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 25 1 >> 34 531.364 1478.694 1.000 1.000 8.178 1.610 6545.258 1288.858 1.000 1.000 5.549 5.549 529 532 1477 1480 -3.180411e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 26 1 >> 35 524.975 1533.114 1.000 1.000 8.223 1.233 6580.710 986.900 1.000 1.000 5.549 5.549 523 526 1531 1534 -2.011924e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 27 1 >> 36 530.355 1532.425 1.000 1.000 8.185 1.238 6550.856 990.722 1.000 1.000 5.549 5.549 528 531 1530 1533 -3.090538e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 28 1 >> 37 531.588 1575.134 1.000 1.000 8.177 0.942 6544.015 753.742 1.000 1.000 5.549 5.549 530 533 1573 1576 -4.092928e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 29 1 >> 38 552.213 1091.553 1.000 1.000 8.034 4.295 6429.574 3436.965 1.000 1.000 5.549 5.549 550 553 1090 1093 -5.520730e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 30 3 >> 39 553.110 1102.575 1.000 1.000 8.028 4.218 6424.598 3375.809 1.000 1.000 5.549 5.549 551 554 1101 1104 -7.547746e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 30 3 >> 40 552.998 1141.840 1.000 1.000 8.028 3.946 6425.220 3157.940 1.000 1.000 5.549 5.549 551 554 1140 1143 -9.900517e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 31 4 >> 41 552.550 1158.373 1.000 1.000 8.032 3.831 6427.708 3066.206 1.000 1.000 5.549 5.549 551 554 1156 1159 -3.162244e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 31 4 >> 42 551.877 1238.281 1.000 1.000 8.036 3.277 6431.439 2622.824 1.000 1.000 5.549 5.549 550 553 1236 1239 -7.485238e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 32 2 >> 43 552.550 1249.303 1.000 1.000 8.032 3.201 6427.708 2561.669 1.000 1.000 5.549 5.549 551 554 1247 1250 -5.622621e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 32 2 >> 44 550.308 1107.397 1.000 1.000 8.047 4.185 6440.147 3349.053 1.000 1.000 5.549 5.549 548 551 1105 1108 -6.348886e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 30 3 >> 45 550.196 1132.885 1.000 1.000 8.048 4.008 6440.769 3207.629 1.000 1.000 5.549 5.549 548 551 1131 1134 -5.477350e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 31 4 >> 46 550.196 1156.995 1.000 1.000 8.048 3.841 6440.769 3073.851 1.000 1.000 5.549 5.549 548 551 1155 1158 -2.526887e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 31 4 >> 47 554.343 1280.302 1.000 1.000 8.019 2.986 6417.756 2389.667 1.000 1.000 5.549 5.549 552 555 1278 1281 -3.477571e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 33 1 >> 48 549.299 1438.051 1.000 1.000 8.054 1.892 6445.745 1514.371 1.000 1.000 5.549 5.549 547 550 1436 1439 -5.171627e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 34 1 >> 49 549.747 1472.494 1.000 1.000 8.051 1.653 6443.257 1323.258 1.000 1.000 5.549 5.549 548 551 1470 1473 -2.194387e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 35 3 >> 50 549.411 1491.093 1.000 1.000 8.053 1.524 6445.123 1220.057 1.000 1.000 5.549 5.549 547 550 1489 1492 -8.248173e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 35 3 >> 51 549.523 1507.626 1.000 1.000 8.053 1.410 6444.501 1128.323 1.000 1.000 5.549 5.549 548 551 1506 1509 -3.919721e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 35 3 >> 52 551.877 1529.669 1.000 1.000 8.036 1.257 6431.439 1006.011 1.000 1.000 5.549 5.549 550 553 1528 1531 -2.110758e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 36 1 >> 53 558.378 1557.913 1.000 1.000 7.991 1.061 6395.366 849.299 1.000 1.000 5.549 5.549 556 559 1556 1559 -2.787434e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 37 1 >> 54 564.207 1560.668 1.000 1.000 7.951 1.042 6363.023 834.009 1.000 1.000 5.549 5.549 562 565 1559 1562 -3.120266e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 38 1 >> 55 563.983 1509.693 1.000 1.000 7.952 1.396 6364.268 1116.856 1.000 1.000 5.549 5.549 562 565 1508 1511 -4.067555e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 39 1 >> 56 564.095 1393.275 1.000 1.000 7.952 2.203 6363.646 1762.818 1.000 1.000 5.549 5.549 562 565 1391 1394 -2.401192e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 40 1 >> 57 564.656 1219.682 1.000 1.000 7.948 3.406 6360.536 2726.025 1.000 1.000 5.549 5.549 563 566 1218 1221 -3.357311e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 41 2 >> 58 564.319 1230.015 1.000 1.000 7.950 3.335 6362.402 2668.692 1.000 1.000 5.549 5.549 562 565 1228 1231 -3.739748e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 41 2 >> 59 564.319 1133.574 1.000 1.000 7.950 4.003 6362.402 3203.807 1.000 1.000 5.549 5.549 562 565 1132 1135 -3.217552e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 42 1 >> 60 564.095 1057.110 1.000 1.000 7.952 4.533 6363.646 3628.077 1.000 1.000 5.549 5.549 562 565 1055 1058 -3.441052e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 43 1 >> 61 585.056 1119.797 1.000 1.000 7.806 4.099 6247.339 3280.252 1.000 1.000 5.549 5.549 583 586 1118 1121 -2.304589e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 44 1 >> 62 585.729 1440.117 1.000 1.000 7.802 1.878 6243.607 1502.904 1.000 1.000 5.549 5.549 584 587 1438 1441 -5.379320e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 45 3 >> 63 538.874 1165.950 1.000 1.000 8.126 3.779 6503.587 3024.162 1.000 1.000 5.549 5.549 537 540 1164 1167 -1.322246e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 46 1 >> 64 585.505 1253.436 1.000 1.000 7.803 3.172 6244.851 2538.735 1.000 1.000 5.549 5.549 584 587 1251 1254 -1.077274e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 47 1 >> 65 585.841 1457.339 1.000 1.000 7.801 1.759 6242.985 1407.348 1.000 1.000 5.549 5.549 584 587 1455 1458 -1.401351e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 45 3 >> 66 586.401 1475.938 1.000 1.000 7.797 1.630 6239.875 1304.147 1.000 1.000 5.549 5.549 584 587 1474 1477 -1.277932e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 45 3 >> 67 495.719 1555.846 1.000 1.000 8.426 1.076 6743.042 860.766 1.000 1.000 5.549 5.549 494 497 1554 1557 -1.575084e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 48 2 >> 68 495.495 1570.312 1.000 1.000 8.427 0.975 6744.286 780.498 1.000 1.000 5.549 5.549 493 496 1568 1571 -1.502476e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 48 2 >> 69 506.816 1559.979 1.000 1.000 8.349 1.047 6681.468 837.832 1.000 1.000 5.549 5.549 505 508 1558 1561 -1.954279e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 49 1 >> 70 484.226 506.305 1.000 1.000 8.505 8.352 6806.810 6684.302 1.000 1.000 5.549 5.549 482 485 504 507 -2.091242e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 2 5 >> 71 484.497 513.749 1.000 1.000 8.503 8.301 6805.306 6642.997 1.000 1.000 5.549 5.549 482 485 512 515 -1.377196e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 2 5 >> 72 485.582 554.979 1.000 1.000 8.496 8.015 6799.290 6414.226 1.000 1.000 5.549 5.549 484 487 553 556 -3.382664e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 2 5 >> 73 483.684 644.884 1.000 1.000 8.509 7.391 6809.818 5915.377 1.000 1.000 5.549 5.549 482 485 643 646 -2.813520e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 2 5 >> 74 494.255 510.886 1.000 1.000 8.436 8.320 6751.162 6658.883 1.000 1.000 5.549 5.549 492 495 509 512 -2.823975e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 50 1 >> 75 494.798 550.971 1.000 1.000 8.432 8.043 6748.154 6436.467 1.000 1.000 5.549 5.549 493 496 549 552 -2.513332e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 51 1 >> 76 510.519 550.971 1.000 1.000 8.323 8.043 6660.921 6436.467 1.000 1.000 5.549 5.549 509 512 549 552 -3.026457e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 52 1 >> 77 531.933 589.910 1.000 1.000 8.175 7.773 6542.104 6220.406 1.000 1.000 5.549 5.549 530 533 588 591 -1.956306e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 53 1 >> 78 527.867 677.524 1.000 1.000 8.203 7.165 6564.664 5734.267 1.000 1.000 5.549 5.549 526 529 676 679 -2.428421e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 54 2 >> 79 531.391 694.703 1.000 1.000 8.178 7.046 6545.111 5638.946 1.000 1.000 5.549 5.549 529 532 693 696 -1.594912e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 54 2 >> 80 532.746 648.892 1.000 1.000 8.169 7.364 6537.591 5893.136 1.000 1.000 5.549 5.549 531 534 647 650 -1.360643e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 55 1 >> 81 553.346 648.320 1.000 1.000 8.026 7.368 6423.286 5896.313 1.000 1.000 5.549 5.549 551 554 646 649 -1.588486e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 56 1 >> 82 554.160 717.609 1.000 1.000 8.020 6.887 6418.774 5511.851 1.000 1.000 5.549 5.549 552 555 716 719 -1.557641e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 57 1 >> 83 551.178 584.757 1.000 1.000 8.041 7.808 6435.318 6249.002 1.000 1.000 5.549 5.549 549 552 583 586 -3.221830e+09 +1.446960e+08 +0.000000e+00 0.00000 1 None 58 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 . . 11363.636 Hz . . . 4.756 . . 34404 1 >> 2 . . H 1 H-aliphatic . . 11363.636 Hz . . . 4.756 . . 34404 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 . . 34404 1 >> >> stop_ >> >>save_ >> ; save_