data_20104 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; structural studies of antimicrobial peptide XT-7 and its Lysine mutated peptide ; _BMRB_accession_number 20104 _BMRB_flat_file_name bmr20104.str _Entry_type new _Submission_date 2009-09-24 _Accession_date 2009-09-24 _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 Subasinghage Anusha P. . 2 Hewage Chandralal M. . 3 Conlon Michael J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 structure_coordinate_set 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-17 update BMRB 'PDBj annotated the coordinate file' 2010-06-17 update BMRB 'complete natural source information' 2010-02-25 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 20103 [Lysine4]XT-7 20105 BI-32169 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Development of potent anti-infective agents from Silurana tropicalis: Conformational analysis of the amphipathic, alpha-helical antimicrobial peptide XT-7 and its non-haemolytic analogue [G4K]XT-7 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20116461 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Subasinghage Anusha P. . 2 Conlon Michael J. . 3 Hewage Chandralal M. . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_volume 1804 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1020 _Page_last 1028 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name xt-7 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'XT-7 peptde' $XT-7 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_XT-7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common XT-7 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence GLLGPLLKIAAKVGSNLL loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 LEU 4 GLY 5 PRO 6 LEU 7 LEU 8 LYS 9 ILE 10 ALA 11 ALA 12 LYS 13 VAL 14 GLY 15 SER 16 ASN 17 LEU 18 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value SP P84381 "RecName: Full=Antimicrobial peptide 7; AltName: Full=XT-7 [Xenopus (Silurana) tropicalis]" 100.00 18 100.00 100.00 5.49e-01 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $XT-7 frog 8364 Eukaryota Metazoa Xenopus tropicalis 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 $XT-7 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details 'The added TSP used as reference material at 0.00ppm' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $XT-7 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.11 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 'chemical shift calculation' stop_ _Details . save_ save_SYBYL _Saveframe_category software _Name SYBYL _Version 6.8.1 loop_ _Vendor _Address _Electronic_address Tripos . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_1D_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1D _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 temperature 298 . K pH 3.2 . pH pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'XT-7 peptde' _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 4.038 0.000 2 2 1 1 GLY HA3 H 3.954 0.000 2 3 2 2 LEU H H 8.917 0.001 1 4 2 2 LEU HA H 4.389 0.000 1 5 2 2 LEU HB2 H 1.722 0.000 2 6 2 2 LEU HB3 H 1.722 0.000 2 7 2 2 LEU HD1 H 0.957 0.000 . 8 2 2 LEU HD2 H 0.927 0.000 . 9 2 2 LEU HG H 1.656 0.000 1 10 3 3 LEU H H 8.421 0.001 1 11 3 3 LEU HA H 4.387 0.004 1 12 3 3 LEU HB2 H 1.716 0.000 2 13 3 3 LEU HB3 H 1.716 0.000 2 14 3 3 LEU HD1 H 0.923 0.000 . 15 3 3 LEU HD2 H 0.923 0.000 . 16 4 4 GLY H H 8.638 0.001 1 17 4 4 GLY HA2 H 4.127 0.000 2 18 4 4 GLY HA3 H 3.821 0.006 2 19 5 5 PRO HA H 4.257 0.002 1 20 5 5 PRO HB2 H 2.398 0.000 2 21 5 5 PRO HB3 H 2.214 0.001 2 22 5 5 PRO HD2 H 3.748 0.000 2 23 5 5 PRO HD3 H 3.675 0.002 2 24 6 6 LEU H H 7.820 0.002 1 25 6 6 LEU HA H 4.102 0.001 1 26 6 6 LEU HB2 H 1.897 0.003 2 27 6 6 LEU HB3 H 1.897 0.003 2 28 6 6 LEU HD1 H 0.911 0.000 . 29 6 6 LEU HD2 H 0.911 0.000 . 30 7 7 LEU H H 8.442 0.009 1 31 7 7 LEU HA H 4.104 0.001 1 32 7 7 LEU HB2 H 2.043 0.005 2 33 7 7 LEU HB3 H 1.918 0.004 2 34 7 7 LEU HD1 H 0.919 0.001 . 35 7 7 LEU HD2 H 0.853 0.005 . 36 8 8 LYS H H 8.006 0.002 1 37 8 8 LYS HA H 4.047 0.003 1 38 8 8 LYS HB2 H 1.645 0.000 2 39 8 8 LYS HB3 H 1.524 0.000 2 40 9 9 ILE H H 7.963 0.002 1 41 9 9 ILE HA H 3.815 0.002 1 42 9 9 ILE HB H 2.038 0.003 1 43 9 9 ILE HD1 H 0.870 0.003 . 44 9 9 ILE HG12 H 1.873 0.002 2 45 9 9 ILE HG13 H 1.156 0.001 2 46 9 9 ILE HG2 H 0.930 0.001 . 47 10 10 ALA H H 8.521 0.001 1 48 10 10 ALA HA H 3.978 0.002 1 49 10 10 ALA HB H 1.476 0.001 . 50 11 11 ALA H H 8.184 0.002 1 51 11 11 ALA HA H 4.114 0.001 1 52 11 11 ALA HB H 1.530 0.003 . 53 12 12 LYS H H 7.771 0.002 1 54 12 12 LYS HA H 4.247 0.002 1 55 12 12 LYS HB2 H 2.029 0.001 2 56 12 12 LYS HB3 H 2.029 0.001 2 57 13 13 VAL H H 8.206 0.002 1 58 13 13 VAL HA H 4.029 0.003 1 59 13 13 VAL HB H 2.249 0.009 1 60 13 13 VAL HG1 H 1.055 0.001 . 61 13 13 VAL HG2 H 0.985 0.007 . 62 14 14 GLY H H 8.434 0.004 1 63 14 14 GLY HA2 H 3.929 0.007 2 64 14 14 GLY HA3 H 3.929 0.007 2 65 15 15 SER H H 8.207 0.001 1 66 15 15 SER HA H 4.312 0.003 1 67 15 15 SER HB2 H 3.950 0.005 2 68 15 15 SER HB3 H 3.950 0.005 2 69 16 16 ASN H H 8.293 0.002 1 70 16 16 ASN HA H 4.677 0.001 1 71 16 16 ASN HB2 H 2.879 0.001 2 72 16 16 ASN HB3 H 2.879 0.001 2 73 16 16 ASN HD21 H 7.668 0.001 2 74 16 16 ASN HD22 H 7.000 0.001 2 75 17 17 LEU H H 8.081 0.001 1 76 17 17 LEU HA H 4.262 0.002 1 77 17 17 LEU HB2 H 1.789 0.000 2 78 17 17 LEU HB3 H 1.614 0.000 2 79 17 17 LEU HD1 H 0.923 0.000 . 80 17 17 LEU HD2 H 0.923 0.000 . 81 18 18 LEU H H 7.806 0.004 1 82 18 18 LEU HA H 4.303 0.000 1 83 18 18 LEU HB2 H 1.791 0.000 2 84 18 18 LEU HB3 H 1.661 0.000 2 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H H 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 20104 >> _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.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >> 1 4.390 8.420 1 U 1.93e+004 0 e 0 10 9 >> 2 4.389 8.638 1 U 8.15e+003 0 e 0 10 13 >> 3 4.389 8.917 1 U 4.58e+003 0 e 0 4 3 >> 4 3.924 8.429 1 U 8.83e+004 0 e 0 57 56 >> 5 4.250 7.772 1 U 3.46e+003 0 e 0 49 48 >> 6 4.101 7.820 1 U 3.27e+003 0 e 0 22 21 >> 7 4.049 8.007 1 U 8.67e+003 0 e 0 32 31 >> 8 4.105 8.421 1 U 1.15e+003 0 e 0 26 25 >> 9 4.127 8.639 1 U 6.51e+004 0 e 0 14 13 >> 10 4.315 8.206 1 U 2.19e+003 0 e 0 59 58 >> 11 4.260 8.080 1 U 4.8e+003 0 e 0 67 66 >> 12 3.817 7.962 1 U 1.12e+003 0 e 0 36 35 >> 13 4.303 7.808 1 U 4.79e+003 0 e 0 72 71 >> 14 4.678 8.293 1 U 1.08e+003 0 e 0 62 61 >> 15 4.114 8.184 1 U 3.76e+003 0 e 0 46 45 >> 16 3.978 8.520 1 U 1.58e+003 0 e 0 43 42 >> 17 4.038 8.917 1 U 3.74e+004 0 e 0 1 3 >> 18 3.954 8.917 1 U 3.57e+004 0 e 0 2 3 >> 19 3.826 8.637 1 U 1.08e+004 0 e 0 15 13 >> 20 3.815 8.521 1 U 3.41e+003 0 e 0 36 42 >> 21 4.312 8.294 1 U 2.4e+003 0 e 0 59 61 >> 22 4.047 8.520 1 U 3.07e+003 0 e 0 32 42 >> 23 4.103 8.521 1 U 1.06e+003 0 e 0 26 42 >> 24 4.246 8.294 1 U 138 0 e 0 49 61 >> 25 4.246 8.434 1 U 367 0 e 0 49 56 >> 26 4.308 8.081 1 U 2.41e+003 0 e 0 59 66 >> 27 4.254 8.009 1 U 2.85e+003 0 e 0 16 31 >> 28 4.259 7.820 1 U 1.13e+003 0 e 0 16 21 >> 29 4.111 7.772 1 U 1.34e+003 0 e 0 46 48 >> 30 4.042 7.771 1 U 1.33e+003 0 e 0 32 48 >> 31 4.049 7.965 1 U 1.84e+003 0 e 0 32 35 >> 32 4.102 7.965 1 U 1.06e+003 0 e 0 22 35 >> 33 4.105 8.006 1 U 2.37e+003 0 e 0 26 31 >> 34 4.381 7.822 1 U 2.87e+003 0 e 0 10 21 >> 35 4.676 8.081 1 U 391 0 e 0 62 66 >> 36 3.924 8.081 1 U 373 0 e 0 57 66 >> 37 3.817 7.768 1 U 2.13e+003 0 e 0 36 48 >> 38 3.982 7.771 1 U 456 0 e 0 43 48 >> 39 3.816 8.181 1 U 242 0 e 0 36 45 >> 40 3.813 8.204 1 U 252 0 e 0 36 51 >> 41 4.028 8.208 1 U 9.18e+003 0 e 0 52 51 >> 42 3.945 8.207 1 U 2.59e+003 0 e 0 60 58 >> 43 3.955 8.291 1 U 2.01e+003 0 e 0 60 61 >> 44 4.026 8.294 1 U 1.53e+003 0 e 0 52 61 >> 45 3.748 8.638 1 U 4.67e+003 0 e 0 19 13 >> 46 3.677 8.639 1 U 4.74e+003 0 e 0 20 13 >> 47 3.747 7.822 1 U 712 0 e 0 19 21 >> 48 3.673 7.820 1 U 588 0 e 0 20 21 >> 49 7.806 8.082 1 U 3.1e+003 0 e 0 71 66 >> 50 7.821 8.010 1 U 163 0 e 0 21 31 >> 51 7.959 8.009 1 U 4.07e+004 0 e 0 35 31 >> 52 8.079 8.204 1 U 2.18e+003 0 e 0 66 58 >> 53 8.080 8.295 1 U 3.28e+004 0 e 0 66 61 >> 54 7.801 8.295 1 U 3.71e+003 0 e 0 71 61 >> 55 8.003 8.448 1 U 2.46e+004 0 e 0 31 25 >> 56 7.961 8.520 1 U 4.08e+004 0 e 0 35 42 >> 57 7.821 8.447 1 U 6.94e+004 0 e 0 21 25 >> 58 7.776 8.520 1 U 5.78e+003 0 e 0 48 42 >> 59 7.965 8.442 1 U 477 0 e 0 35 25 >> 60 8.208 8.293 1 U 1.6e+004 0 e 0 58 61 >> 61 8.207 8.432 1 U 6e+003 0 e 0 58 56 >> 62 8.288 8.432 1 U 246 0 e 0 61 56 >> 63 8.185 8.521 1 U 2.8e+004 0 e 0 45 42 >> 64 7.963 8.185 1 U 810 0 e 0 35 45 >> 65 8.422 8.637 1 U 2.71e+004 0 e 0 9 13 >> 66 8.419 8.917 1 U 3.41e+004 0 e 0 9 3 >> 67 8.639 8.921 1 U 50.8 0 e 0 13 3 >> 68 7.818 8.639 1 U 4.95e+003 0 e 0 21 13 >> 69 2.878 8.294 1 U 7.61e+004 0 e 0 65 61 >> 70 2.880 8.081 1 U 1.44e+003 0 e 0 65 66 >> 71 2.256 8.207 1 U 4.82e+004 0 e 0 53 51 >> 72 2.255 8.432 1 U 7.63e+003 0 e 0 53 56 >> 73 1.722 8.918 1 U 1.18e+005 0 e 0 6 3 >> 74 1.656 8.918 1 U 510 0 e 0 5 3 >> 75 1.716 8.420 1 U 1.82e+005 0 e 0 11 9 >> 76 1.716 8.638 1 U 4.11e+004 0 e 0 11 13 >> 77 0.922 8.423 1 U 1.85e+004 0 e 0 12 9 >> 78 0.923 8.636 1 U 2.47e+004 0 e 0 12 13 >> 79 0.957 8.915 1 U 1e+004 0 e 0 7 3 >> 80 0.927 8.917 1 U 2.01e+004 0 e 0 8 3 >> 81 2.047 8.446 1 U 4.44e+004 0 e 0 27 25 >> 82 1.915 8.446 1 U 3.13e+003 0 e 0 28 25 >> 83 2.044 8.521 1 U 2.12e+003 0 e 0 37 42 >> 84 1.922 8.006 1 U 1.18e+004 0 e 0 28 31 >> 85 2.038 8.006 1 U 5.24e+003 0 e 0 27 31 >> 86 1.475 8.520 1 U 1.5e+005 0 e 0 44 42 >> 87 1.475 8.184 1 U 2.32e+004 0 e 0 44 45 >> 88 1.528 8.183 1 U 9.49e+004 0 e 0 47 45 >> 89 2.027 7.771 1 U 7.39e+004 0 e 0 50 48 >> 90 1.533 7.770 1 U 5.94e+004 0 e 0 47 48 >> 91 2.030 8.205 1 U 7.16e+004 0 e 0 50 51 >> 92 0.931 7.963 1 U 3.18e+004 0 e 0 41 35 >> 93 0.870 7.962 1 U 2.81e+004 0 e 0 40 35 >> 94 0.928 8.521 1 U 3.62e+004 0 e 0 41 42 >> 95 0.869 8.521 1 U 2.57e+004 0 e 0 40 42 >> 96 1.157 7.962 1 U 3.18e+004 0 e 0 39 35 >> 97 1.157 8.522 1 U 256 0 e 0 39 42 >> 98 2.038 7.964 1 U 5.22e+003 0 e 0 37 35 >> 99 1.875 7.963 1 U 1.46e+003 0 e 0 38 35 >> 100 1.875 8.522 1 U 2.79e+003 0 e 0 38 42 >> 101 1.789 8.081 1 U 7.4e+003 0 e 0 68 66 >> 102 2.398 7.821 1 U 1.55e+004 0 e 0 17 21 >> 103 2.215 7.820 1 U 425 0 e 0 18 21 >> 104 2.213 8.638 1 U 579 0 e 0 18 13 >> 105 0.849 8.446 1 U 2.31e+004 0 e 0 30 25 >> 106 0.919 8.448 1 U 3.12e+004 0 e 0 29 25 >> 107 0.920 8.005 1 U 2.28e+004 0 e 0 29 31 >> 108 0.858 8.002 1 U 1.32e+004 0 e 0 30 31 >> 109 1.054 8.207 1 U 7.72e+004 0 e 0 54 51 >> 110 0.990 8.207 1 U 3.97e+004 0 e 0 55 51 >> 111 1.056 8.432 1 U 6.5e+003 0 e 0 54 56 >> 112 0.975 8.430 1 U 3.64e+003 0 e 0 55 56 >> 113 1.645 8.007 1 U 5.81e+003 0 e 0 33 31 >> 114 1.524 8.007 1 U 6.52e+003 0 e 0 34 31 >> 115 1.900 7.820 1 U 1.86e+004 0 e 0 23 21 >> 116 1.526 8.445 1 U 1.06e+004 0 e 0 47 56 >> 117 0.911 7.816 1 U 9.66e+004 0 e 0 24 21 >> 118 1.614 8.081 1 U 4.01e+003 0 e 0 69 66 >> 119 1.791 7.811 1 U 852 0 e 0 73 71 >> 120 1.661 7.813 1 U 1.06e+003 0 e 0 74 71 >> 121 0.923 8.081 1 U 1.08e+003 0 e 0 70 66 >> 122 2.879 7.666 1 U 1.9e+003 0 e 0 65 63 >> 123 2.879 6.999 1 U 532 0 e 0 65 64 >> 124 7.001 7.669 1 U 1.06e+004 0 e 0 64 63 >> 125 4.247 8.206 1 U 3.28e+003 0 e 0 49 51 >> 126 3.826 8.433 1 U 4.13e+003 0 e 0 15 25 >> 127 4.030 8.440 1 U 3.71e+003 0 e 0 52 56 >> 128 0.875 1.156 1 U 2.15e+003 0 e 0 40 39 >> 129 0.931 3.815 1 U 6.82e+003 0 e 0 41 36 >> 130 0.872 3.814 1 U 1.43e+004 0 e 0 40 36 >> 131 1.477 3.978 1 U 6.58e+004 0 e 0 44 43 >> 132 1.533 4.115 1 U 1.2e+004 0 e 0 47 46 >> 133 1.893 4.103 1 U 1.45e+003 0 e 0 23 22 >> 134 1.871 3.815 1 U 1.7e+003 0 e 0 38 36 >> 135 2.035 3.813 1 U 2e+003 0 e 0 37 36 >> 136 2.258 3.975 1 U 1e+004 0 e 0 53 43 >> 137 4.034 8.084 1 U 471 0 e 0 52 66 >> 138 1.155 3.818 1 U 2.14e+003 0 e 0 39 36 >> 139 1.155 1.870 1 U 9.79e+004 0 e 0 39 38 >> 140 1.155 2.035 1 U 3.18e+004 0 e 0 39 37 >> 141 1.054 2.239 1 U 1.48e+004 0 e 0 54 53 >> 142 0.991 2.237 1 U 3.02e+004 0 e 0 55 53 >> 143 0.929 2.040 1 U 1.58e+004 0 e 0 41 37 >> 144 0.866 2.038 1 U 9.47e+003 0 e 0 40 37 >> 145 3.815 7.819 1 U 3.54e+003 0 e 0 15 21 >> 146 8.003 8.522 1 U 1.07e+003 0 e 0 31 42 >> 147 7.772 8.439 1 U 2.98e+003 0 e 0 48 56 >> 148 3.976 8.204 1 U 2.95e+003 0 e 0 43 51 >> 149 4.114 8.435 1 U 1.15e+003 0 e 0 46 56 >> 150 3.815 8.003 1 U 1.47e+003 0 e 0 15 31 >> 151 3.979 8.432 1 U 3.23e+003 0 e 0 43 56 >> 152 4.115 8.207 1 U 911 0 e 0 46 58 >> 153 3.942 7.802 1 U 211 0 e 0 57 71 >> 154 7.770 8.203 1 U 1.53e+004 0 e 0 48 51 >> 155 7.771 8.187 1 U 1.53e+004 0 e 0 48 45 >> 156 3.976 8.185 1 U 1.17e+003 0 e 0 43 45 >> 157 3.927 8.207 1 U 2.59e+003 0 e 0 57 58 >> 158 4.264 7.803 1 U 3.46e+003 0 e 0 67 71 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Sweep_width >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 2 H 1 H . 6000 . . 20104 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 >> >> 2 $SPARKY . . 20104 1 >> >> stop_ >> >>save_ >> ; save_