data_30607 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; U-AITx-Ate1 ; _BMRB_accession_number 30607 _BMRB_flat_file_name bmr30607.str _Entry_type original _Submission_date 2019-04-28 _Accession_date 2019-04-28 _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 Elnahriry K. A. . 2 Wai D. C.C. . 3 Norton R. S. . 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" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-26 original BMRB . stop_ _Original_release_date 2019-07-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and functional characterisation of a novel peptide from the Australian sea anemone Actinia tenebrosa. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31302115 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Elnahriry K. A. . 2 Wai D. C.C. . 3 Krishnarjuna B. . . 4 Badawy N. N. . 5 Chittoor B. . . 6 MacRaild C. A. . 7 Williams-Noonan B. J. . 8 Surm J. M. . 9 Chalmers D. K. . 10 Zhang A. H. . 11 Peigneur S. . . 12 Mobli M. . . 13 Tytgat J. . . 14 Prentis P. . . 15 Norton R. S. . stop_ _Journal_abbreviation Toxicon _Journal_volume . _Journal_issue . _Journal_ASTM TOXIA6 _Journal_ISSN 0041-0101 _Journal_CSD 2043 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SER-LYS-TRP-ILE-CYS-ALA-ASN-ARG-SER-VAL-CYS-PRO-ILE _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 1478.782 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence ; SKWICANRSVCPI ; loop_ _Residue_seq_code _Residue_label 1 SER 2 LYS 3 TRP 4 ILE 5 CYS 6 ALA 7 ASN 8 ARG 9 SER 10 VAL 11 CYS 12 PRO 13 ILE 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 'sea anemones' 6105 Eukaryota Metazoa Actinia tenebrosa 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 solution _Details '1.5 mM U-AITx-Ate1, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM U-AITx-Ate1, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name XPLOR-NIH _Version 2.45 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TopSpin _Version 3.5pl7 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRFAM-SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address 'Lee, W., Tonelli, M., Markley, J.L.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 900 _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_2 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 'ionic strength' 0 . mM pH 4 . pH pressure 1 . atm temperature 283 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 4.5 . 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 dioxane H 1 'methylene protons' ppm 3.75 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' '2D DQF-COSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _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 SER HA H 4.123 0.001 . 2 1 1 SER HB2 H 3.879 0.005 . 3 1 1 SER HB3 H 3.879 0.005 . 4 2 2 LYS H H 8.610 0.004 . 5 2 2 LYS HA H 4.306 0.003 . 6 2 2 LYS HB2 H 1.661 0.008 . 7 2 2 LYS HB3 H 1.661 0.008 . 8 2 2 LYS HG2 H 1.264 0.003 . 9 2 2 LYS HG3 H 1.264 0.003 . 10 2 2 LYS HD2 H 1.611 0.000 . 11 2 2 LYS HD3 H 1.611 0.000 . 12 3 3 TRP H H 8.264 0.002 . 13 3 3 TRP HA H 4.707 0.001 . 14 3 3 TRP HB2 H 3.285 0.002 . 15 3 3 TRP HB3 H 3.191 0.001 . 16 3 3 TRP HD1 H 7.243 0.001 . 17 3 3 TRP HE1 H 10.123 0.001 . 18 3 3 TRP HE3 H 7.629 0.002 . 19 3 3 TRP HZ2 H 7.495 0.000 . 20 3 3 TRP HZ3 H 7.158 0.000 . 21 3 3 TRP HH2 H 7.243 0.002 . 22 4 4 ILE H H 8.018 0.002 . 23 4 4 ILE HA H 4.107 0.002 . 24 4 4 ILE HB H 1.756 0.002 . 25 4 4 ILE HG12 H 1.397 0.003 . 26 4 4 ILE HG13 H 1.106 0.004 . 27 4 4 ILE HD1 H 0.818 0.002 . 28 5 5 CYS H H 8.257 0.001 . 29 5 5 CYS HA H 4.507 0.004 . 30 5 5 CYS HB2 H 3.195 0.004 . 31 5 5 CYS HB3 H 2.945 0.002 . 32 6 6 ALA H H 8.408 0.001 . 33 6 6 ALA HA H 4.229 0.000 . 34 6 6 ALA HB H 1.384 0.002 . 35 7 7 ASN H H 8.097 0.001 . 36 7 7 ASN HA H 4.627 0.001 . 37 7 7 ASN HB2 H 2.949 0.004 . 38 7 7 ASN HB3 H 2.817 0.002 . 39 7 7 ASN HD21 H 7.671 0.000 . 40 7 7 ASN HD22 H 7.012 0.000 . 41 8 8 ARG H H 8.429 0.001 . 42 8 8 ARG HA H 4.197 0.002 . 43 8 8 ARG HB2 H 1.929 0.002 . 44 8 8 ARG HB3 H 1.844 0.004 . 45 8 8 ARG HG2 H 1.659 0.011 . 46 8 8 ARG HG3 H 1.659 0.011 . 47 8 8 ARG HD2 H 3.200 0.004 . 48 8 8 ARG HD3 H 3.200 0.004 . 49 8 8 ARG HE H 7.180 0.002 . 50 9 9 SER H H 8.240 0.001 . 51 9 9 SER HA H 4.384 0.001 . 52 9 9 SER HB2 H 3.916 0.002 . 53 9 9 SER HB3 H 3.916 0.002 . 54 10 10 VAL H H 7.669 0.003 . 55 10 10 VAL HA H 4.266 0.001 . 56 10 10 VAL HB H 2.140 0.000 . 57 10 10 VAL HG1 H 0.935 0.001 . 58 10 10 VAL HG2 H 0.935 0.001 . 59 11 11 CYS H H 8.296 0.001 . 60 11 11 CYS HA H 5.050 0.002 . 61 11 11 CYS HB2 H 3.179 0.005 . 62 11 11 CYS HB3 H 3.026 0.001 . 63 12 12 PRO HA H 4.496 0.004 . 64 12 12 PRO HB2 H 2.253 0.003 . 65 12 12 PRO HB3 H 2.253 0.003 . 66 12 12 PRO HG2 H 1.942 0.004 . 67 12 12 PRO HG3 H 1.942 0.004 . 68 12 12 PRO HD2 H 3.663 0.002 . 69 12 12 PRO HD3 H 3.663 0.002 . 70 13 13 ILE H H 7.926 0.000 . 71 13 13 ILE HA H 4.130 0.004 . 72 13 13 ILE HB H 1.837 0.010 . 73 13 13 ILE HG12 H 1.421 0.003 . 74 13 13 ILE HG13 H 1.149 0.000 . 75 13 13 ILE HD1 H 0.885 0.004 . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 1 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H H stop_ _Sample_label $sample_2 _Sample_conditions_label $sample_conditions_2 _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 30607 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 2 >> _Spectral_peak_list.Sample_label $sample_2 >> _Spectral_peak_list.Sample_condition_list_ID 2 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 >> _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 1 >> _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 >>; >># Number of dimensions 2 >># Number of peaks 220 >> 1 7.245 10.124 1 U 2.18e+07 0 e 0 12 13 0 >> 2 7.495 10.123 1 U 6.18e+06 0 e 0 16 13 0 >> 3 3.285 10.124 1 U 2.86e+05 0 e 0 10 13 0 >> 4 3.191 10.123 1 U 9.14e+05 0 e 0 11 13 0 >> 5 8.267 8.611 1 U 6.85e+05 0 e 0 8 3 0 >> 6 4.124 8.611 1 U 1.92e+07 0 e 0 1 3 0 >> 7 5.048 8.298 1 U 1.2e+07 0 e 0 52 51 0 >> 8 4.707 8.263 1 U 1.31e+07 0 e 0 9 8 0 >> 9 4.229 8.097 1 U 2.54e+07 0 e 0 29 31 0 >> 10 4.629 8.096 1 U 2.33e+07 0 e 0 32 31 0 >> 11 4.507 8.256 1 U 1.66e+07 0 e 0 25 24 0 >> 12 4.629 8.429 1 U 4.25e+07 0 e 0 32 37 0 >> 13 4.628 8.241 1 U 3.94e+06 0 e 0 32 44 0 >> 14 4.509 8.408 1 U 4.92e+07 0 e 0 25 28 0 >> 15 4.229 8.407 1 U 2.15e+07 0 e 0 29 28 0 >> 16 3.664 8.296 1 U 4.92e+06 0 e 0 57 51 0 >> 17 7.246 7.495 1 U 2.18e+07 0 e 0 15 16 0 >> 18 7.157 7.627 1 U 3.5e+07 0 e 0 17 14 0 >> 19 7.158 7.240 1 U 8.39e+07 0 e 0 17 15 0 >> 20 7.012 7.671 1 U 4.79e+08 0 e 0 36 35 0 >> 21 7.671 8.241 1 U 2.42e+07 0 e 0 47 44 0 >> 22 8.099 8.408 1 U 1.4e+07 0 e 0 31 28 0 >> 23 7.672 8.295 1 U 2.18e+07 0 e 0 47 51 0 >> 24 8.238 8.430 1 U 4.25e+06 0 e 0 44 37 0 >> 25 8.101 8.430 1 U 3.88e+06 0 e 0 31 37 0 >> 26 7.246 8.263 1 U 4.28e+05 0 e 0 12 8 0 >> 27 4.385 8.243 1 U 1.73e+07 0 e 0 45 44 0 >> 28 4.111 8.024 1 U 8.55e+06 0 e 0 19 18 0 >> 29 3.915 8.240 1 U 3.86e+07 0 e 0 46 44 0 >> 30 4.126 7.925 1 U 9.62e+06 0 e 0 60 59 0 >> 31 3.661 7.926 1 U 2.12e+06 0 e 0 57 59 0 >> 32 4.200 8.430 1 U 2.39e+07 0 e 0 38 37 0 >> 33 4.309 8.265 1 U 5.22e+07 0 e 0 4 8 0 >> 34 3.179 8.295 1 U 1.22e+07 0 e 0 53 51 0 >> 35 3.025 8.295 1 U 2.58e+07 0 e 0 54 51 0 >> 36 2.953 8.097 1 U 1.88e+07 0 e 0 33 31 0 >> 37 2.816 8.097 1 U 1.53e+07 0 e 0 34 31 0 >> 38 4.707 8.017 1 U 5.94e+07 0 e 0 9 18 0 >> 39 4.498 7.926 1 U 4.83e+07 0 e 0 55 59 0 >> 40 4.108 8.256 1 U 7.02e+07 0 e 0 19 24 0 >> 41 4.266 8.295 1 U 4.4e+07 0 e 0 48 51 0 >> 42 4.200 8.241 1 U 2.58e+07 0 e 0 38 44 0 >> 43 1.263 8.612 1 U 2.91e+06 0 e 0 7 3 0 >> 44 1.928 8.429 1 U 1.06e+07 0 e 0 39 37 0 >> 45 1.843 8.429 1 U 2.3e+07 0 e 0 40 37 0 >> 46 1.382 8.408 1 U 4.73e+07 0 e 0 30 28 0 >> 47 0.934 8.295 1 U 1.22e+07 0 e 0 50 51 0 >> 48 1.930 8.240 1 U 8.97e+06 0 e 0 39 44 0 >> 49 2.140 8.295 1 U 5.91e+06 0 e 0 49 51 0 >> 50 1.845 8.240 1 U 7.57e+06 0 e 0 40 44 0 >> 51 1.264 8.264 1 U 2.88e+06 0 e 0 7 8 0 >> 52 1.383 8.097 1 U 1.53e+07 0 e 0 30 31 0 >> 53 8.615 1.263 1 U 4.5e+06 0 e 0 3 7 0 >> 54 3.285 8.264 1 U 2.58e+07 0 e 0 10 8 0 >> 55 4.707 3.281 1 U 2.53e+07 0 e 0 9 10 0 >> 56 4.706 3.194 1 U 3.32e+07 0 e 0 9 11 0 >> 57 2.945 8.407 1 U 1.1e+07 0 e 0 27 28 0 >> 58 2.815 8.428 1 U 7.88e+06 0 e 0 34 37 0 >> 59 2.948 8.430 1 U 6.38e+06 0 e 0 33 37 0 >> 60 2.945 8.255 1 U 2.86e+07 0 e 0 27 24 0 >> 61 3.192 8.260 1 U 5.41e+07 0 e 0 26 24 0 >> 62 3.287 8.017 1 U 6.64e+06 0 e 0 10 18 0 >> 63 3.191 8.017 1 U 7.45e+06 0 e 0 11 18 0 >> 64 3.201 8.430 1 U 3.28e+06 0 e 0 41 37 0 >> 65 8.019 8.258 1 U 6.82e+06 0 e 0 18 24 0 >> 66 7.177 3.192 1 U 1.17e+07 0 e 0 42 41 0 >> 67 7.181 1.928 1 U 3.77e+06 0 e 0 42 39 0 >> 68 7.185 1.844 1 U 3.41e+06 0 e 0 42 40 0 >> 69 4.709 7.628 1 U 7.55e+06 0 e 0 9 14 0 >> 70 3.287 7.628 1 U 1.72e+07 0 e 0 10 14 0 >> 71 3.190 7.628 1 U 1.04e+07 0 e 0 11 14 0 >> 72 2.951 7.671 1 U 1.22e+07 0 e 0 33 35 0 >> 73 2.818 7.671 1 U 1.43e+07 0 e 0 34 35 0 >> 74 2.140 7.669 1 U 2.08e+07 0 e 0 49 47 0 >> 75 1.383 7.671 1 U 1.56e+06 0 e 0 30 35 0 >> 76 2.951 7.012 1 U 3.73e+06 0 e 0 33 36 0 >> 77 2.817 7.011 1 U 5.53e+06 0 e 0 34 36 0 >> 78 1.383 7.012 1 U 9.49e+05 0 e 0 30 36 0 >> 79 4.708 7.243 1 U 4.84e+06 0 e 0 9 12 0 >> 80 4.197 7.181 1 U 3.22e+05 0 e 0 38 42 0 >> 81 4.503 7.243 1 U 4.23e+05 0 e 0 25 12 0 >> 82 4.509 7.494 1 U 6.3e+05 0 e 0 25 16 0 >> 83 3.287 7.242 1 U 1.08e+07 0 e 0 10 12 0 >> 84 3.190 7.242 1 U 1.51e+07 0 e 0 26 12 0 >> 85 3.186 7.926 1 U 1.35e+06 0 e 0 53 59 0 >> 86 2.250 7.926 1 U 4.24e+06 0 e 0 56 59 0 >> 87 1.755 8.017 1 U 2.29e+07 0 e 0 20 18 0 >> 88 1.756 8.256 1 U 8.34e+06 0 e 0 20 24 0 >> 89 1.939 7.926 1 U 8.55e+06 0 e 0 58 59 0 >> 90 1.833 7.926 1 U 9.95e+06 0 e 0 61 59 0 >> 91 1.397 8.017 1 U 1.14e+07 0 e 0 22 18 0 >> 92 1.417 7.926 1 U 3.77e+06 0 e 0 63 59 0 >> 93 1.149 7.925 1 U 5.64e+06 0 e 0 64 59 0 >> 94 1.105 8.017 1 U 1.42e+07 0 e 0 23 18 0 >> 95 1.103 8.256 1 U 2.2e+06 0 e 0 23 24 0 >> 96 1.392 8.256 1 U 5.21e+06 0 e 0 22 24 0 >> 97 0.936 8.096 1 U 2.61e+06 0 e 0 50 31 0 >> 98 0.936 7.669 1 U 3.52e+07 0 e 0 50 47 0 >> 99 0.934 8.242 1 U 3.58e+06 0 e 0 50 44 0 >> 100 0.936 8.409 1 U 1.68e+06 0 e 0 50 28 0 >> 101 0.819 8.017 1 U 9.94e+06 0 e 0 21 18 0 >> 102 0.886 7.926 1 U 2.09e+06 0 e 0 62 59 0 >> 103 0.819 8.256 1 U 1.28e+07 0 e 0 21 24 0 >> 104 0.822 8.408 1 U 2.4e+06 0 e 0 21 28 0 >> 105 1.653 7.630 1 U 6.41e+05 0 e 0 5 14 0 >> 106 0.816 7.243 1 U 3.61e+05 0 e 0 21 12 0 >> 107 1.389 7.244 1 U 3.13e+05 0 e 0 30 12 0 >> 108 0.936 7.012 1 U 3.2e+06 0 e 0 50 36 0 >> 109 3.916 7.669 1 U 1.73e+07 0 e 0 46 47 0 >> 110 4.385 7.669 1 U 1.41e+07 0 e 0 45 47 0 >> 111 1.930 7.669 1 U 3.66e+06 0 e 0 39 47 0 >> 112 1.843 7.668 1 U 1.43e+06 0 e 0 40 47 0 >> 113 3.916 7.012 1 U 6.94e+05 0 e 0 46 36 0 >> 114 4.108 7.628 1 U 8.21e+05 0 e 0 19 14 0 >> 115 3.191 8.096 1 U 3.67e+06 0 e 0 26 31 0 >> 116 3.665 5.048 1 U 1.11e+07 0 e 0 57 52 0 >> 117 3.178 5.050 1 U 5.66e+06 0 e 0 53 52 0 >> 118 3.026 5.052 1 U 5.28e+06 0 e 0 54 52 0 >> 119 3.665 4.495 1 U 1.82e+06 0 e 0 57 55 0 >> 120 3.180 3.661 1 U 1.14e+07 0 e 0 53 57 0 >> 121 3.027 3.661 1 U 6.45e+06 0 e 0 54 57 0 >> 122 2.250 3.662 1 U 1.4e+07 0 e 0 56 57 0 >> 123 2.141 4.268 1 U 2.03e+07 0 e 0 49 48 0 >> 124 2.947 4.503 1 U 5.06e+06 0 e 0 27 25 0 >> 125 3.194 4.517 1 U 1.05e+07 0 e 0 26 25 0 >> 126 1.941 4.491 1 U 4.17e+06 0 e 0 58 55 0 >> 127 4.627 2.940 1 U 4.86e+07 0 e 0 32 33 0 >> 128 4.627 2.818 1 U 3.21e+07 0 e 0 32 34 0 >> 129 0.936 4.383 1 U 8.09e+05 0 e 0 50 45 0 >> 130 0.934 3.914 1 U 7.21e+06 0 e 0 50 46 0 >> 131 1.384 3.915 1 U 6.51e+05 0 e 0 30 46 0 >> 132 1.398 4.106 1 U 7.66e+06 0 e 0 22 19 0 >> 133 0.889 4.126 1 U 6.07e+06 0 e 0 62 60 0 >> 134 0.933 4.264 1 U 4.02e+07 0 e 0 50 48 0 >> 135 1.260 4.306 1 U 3.42e+06 0 e 0 7 4 0 >> 136 1.104 4.105 1 U 1.32e+07 0 e 0 23 19 0 >> 137 0.818 4.106 1 U 3.4e+07 0 e 0 21 19 0 >> 138 1.384 4.228 1 U 6.04e+07 0 e 0 30 29 0 >> 139 1.930 4.197 1 U 3.43e+07 0 e 0 39 38 0 >> 140 4.196 1.852 1 U 1.65e+07 0 e 0 38 40 0 >> 141 4.133 1.846 1 U 4.33e+06 0 e 0 60 61 0 >> 142 4.127 0.887 1 U 9.64e+06 0 e 0 60 62 0 >> 143 1.757 4.106 1 U 1.62e+07 0 e 0 20 19 0 >> 144 1.851 4.137 1 U 2.13e+08 0 e 0 61 60 0 >> 145 1.937 4.132 1 U 1.05e+06 0 e 0 58 60 0 >> 146 4.309 1.261 1 U 5.09e+06 0 e 0 4 7 0 >> 147 1.949 3.660 1 U 9.51e+07 0 e 0 58 57 0 >> 148 0.935 3.663 1 U 3.88e+06 0 e 0 50 57 0 >> 149 1.933 3.199 1 U 1.97e+07 0 e 0 39 41 0 >> 150 1.845 3.200 1 U 1.46e+07 0 e 0 40 41 0 >> 151 3.200 4.197 1 U 1.37e+07 0 e 0 41 38 0 >> 152 1.941 2.258 1 U 1.38e+08 0 e 0 58 56 0 >> 153 1.843 1.924 1 U 4.27e+08 0 e 0 40 39 0 >> 154 1.927 1.664 1 U 9.2e+07 0 e 0 39 43 0 >> 155 1.839 1.644 1 U 4.59e+07 0 e 0 40 43 0 >> 156 1.398 1.759 1 U 3e+07 0 e 0 22 20 0 >> 157 1.422 1.834 1 U 1.39e+07 0 e 0 63 61 0 >> 158 1.665 1.837 1 U 7.91e+07 0 e 0 43 40 0 >> 159 0.878 1.822 1 U 8.33e+08 0 e 0 62 61 0 >> 160 0.820 1.752 1 U 7e+07 0 e 0 21 20 0 >> 161 0.935 2.140 1 U 1e+08 0 e 0 50 49 0 >> 162 1.384 2.955 1 U 1.22e+07 0 e 0 30 33 0 >> 163 1.385 2.815 1 U 3.75e+07 0 e 0 30 34 0 >> 164 0.934 2.822 1 U 9.1e+06 0 e 0 50 34 0 >> 165 0.935 2.947 1 U 2.54e+07 0 e 0 50 33 0 >> 166 1.267 1.611 1 U 6.3e+07 0 e 0 7 6 0 >> 167 0.816 1.115 1 U 4.02e+07 0 e 0 21 23 0 >> 168 1.105 1.401 1 U 1.32e+08 0 e 0 23 22 0 >> 169 1.149 1.425 1 U 8.52e+07 0 e 0 64 63 0 >> 170 2.814 2.946 1 U 3.78e+08 0 e 0 34 33 0 >> 171 3.026 3.171 1 U 2.81e+08 0 e 0 54 53 0 >> 172 2.947 3.204 1 U 1.41e+08 0 e 0 27 26 0 >> 173 3.189 3.281 1 U 4.76e+08 0 e 0 11 10 0 >> 174 3.921 4.385 1 U 3.6e+07 0 e 0 46 45 0 >> 175 8.265 3.191 1 U 6.97e+07 0 e 0 8 11 0 >> 176 3.195 8.408 1 U 1.06e+07 0 e 0 26 28 0 >> 177 1.941 7.244 1 U 9.86e+04 0 e 0 58 12 0 >> 178 2.942 7.242 1 U 1.07e+06 0 e 0 27 12 0 >> 179 1.661 7.242 1 U 4.67e+05 0 e 0 5 15 0 >> 180 1.264 7.243 1 U 5.93e+04 0 e 0 7 15 0 >> 181 1.267 7.632 1 U 6.53e+04 0 e 0 7 14 0 >> 182 1.938 8.297 1 U 9.14e+05 0 e 0 58 51 0 >> 183 1.657 8.017 1 U 4.45e+05 0 e 0 5 18 0 >> 184 0.817 7.632 1 U 1.97e+05 0 e 0 21 14 0 >> 185 1.950 7.633 1 U 4.01e+05 0 e 0 58 14 0 >> 186 2.946 10.125 1 U 4.25e+05 0 e 0 27 13 0 >> 187 1.941 10.123 1 U 2.73e+04 0 e 0 58 13 0 >> 188 4.506 10.123 1 U 3.69e+05 0 e 0 25 13 0 >> 189 10.123 3.196 1 U 2.18e+07 0 e 0 13 26 0 >> 190 1.657 8.429 1 U 2.03e+07 0 e 0 43 37 0 >> 191 1.654 8.611 1 U 1.4e+07 0 e 0 5 3 0 >> 192 3.026 4.197 1 U 3.26e+06 0 e 0 54 38 0 >> 193 1.648 4.198 1 U 2.06e+07 0 e 0 43 38 0 >> 194 2.253 4.501 1 U 8.48e+06 0 e 0 56 55 0 >> 195 3.874 4.122 1 U 2.55e+07 0 e 0 2 1 0 >> 196 3.884 8.611 1 U 3.91e+06 0 e 0 2 3 0 >> 197 4.305 8.602 1 U 4.53e+06 0 e 0 4 3 0 >> 198 3.914 8.429 1 U 2.21e+05 0 e 0 46 37 0 >> 199 1.663 8.260 1 U 1.55e+07 0 e 0 5 8 0 >> 200 3.029 8.096 1 U 5.06e+05 0 e 0 54 31 0 >> 201 1.656 8.239 1 U 8.6e+05 0 e 0 43 44 0 >> 202 3.205 1.686 1 U 3.82e+07 0 e 0 41 43 0 >> 203 1.662 4.300 1 U 2.34e+07 0 e 0 5 4 0 >> 204 3.191 4.107 1 U 3.76e+06 0 e 0 11 19 0 >> 205 2.818 8.240 1 U 2.15e+06 0 e 0 34 44 0 >> 206 1.853 4.194 1 U 2.18e+08 0 e 0 40 38 0 >> 207 1.268 1.680 1 U 1.85e+08 0 e 0 7 5 0 >> 208 7.181 1.651 1 U 1.42e+07 0 e 0 42 43 0 >> 209 4.501 8.098 1 U 2.39e+06 0 e 0 25 31 0 >> 210 1.661 8.096 1 U 5.85e+05 0 e 0 43 31 0 >> 211 4.625 7.670 1 U 1.74e+05 0 e 0 32 35 0 >> 212 1.929 7.179 1 U 1.84e+06 0 e 0 39 42 0 >> 213 1.845 7.179 1 U 1.73e+06 0 e 0 40 42 0 >> 214 1.655 7.179 1 U 4.68e+06 0 e 0 43 42 0 >> 215 3.916 8.408 1 U 5.54e+05 0 e 0 46 28 0 >> 216 1.394 7.626 1 U 3.45e+05 0 e 0 22 14 0 >> 217 4.265 7.661 1 U 1.09e+07 0 e 0 48 47 0 >> 218 1.386 4.506 1 U 9.97e+05 0 e 0 30 25 0 >> 219 3.665 4.266 1 U 3.78e+05 0 e 0 57 48 0 >> 220 2.946 3.664 1 U 1.4e+06 0 e 0 27 57 0 >>; >> >> 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 >> >> 2 . . H 1 H . folded 12.0755 ppm . . . 4.85 . . 30607 1 >> >> stop_ >> >>save_ >> ; save_