data_30747 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the orbitide xanthoxycyclin D ; _BMRB_accession_number 30747 _BMRB_flat_file_name bmr30747.str _Entry_type original _Submission_date 2020-04-28 _Accession_date 2020-04-28 _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 Rosengren K. J. . 2 Payne C. D. . 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" 37 "13C chemical shifts" 20 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-18 original BMRB . stop_ _Original_release_date 2020-04-29 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The genetic origin of evolidine, the first cyclopeptide discovered in plants, and related orbitides ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fisher M. F. . 2 Chetty T. . . 3 Payne C. D. . 4 Crayn D. . . 5 Berkowitz O. . . 6 Rosengren K. J. . 7 Whelan J. . . 8 Mylne J. S. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Xanthoxycyclin D' _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 833.971 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 8 _Mol_residue_sequence ; GTVAVQFL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 THR 3 VAL 4 ALA 5 VAL 6 GLN 7 PHE 8 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 'Melicope xanthoxyloides' 1312821 Eukaryota Viridiplantae Melicope xanthoxyloides 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 '8 mg/mL Xanthoxycyclin D, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 8 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TopSpin _Version 4.0.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 700 _Details 'equipped with cryoprobe.' 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_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _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 3.5 . 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 water C 13 protons ppm 4.769 internal indirect . . . 0.25144953 water H 1 protons ppm 4.769 internal direct . . . 1 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-13C HSQC' 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 1 1 GLY H H 8.119 0.000 1 2 1 1 GLY HA2 H 3.842 0.000 2 3 1 1 GLY HA3 H 4.096 0.000 2 4 1 1 GLY CA C 45.643 0.000 1 5 2 2 THR H H 7.535 0.000 1 6 2 2 THR HA H 4.718 0.000 1 7 2 2 THR HB H 4.522 0.000 1 8 2 2 THR HG2 H 1.060 0.000 1 9 2 2 THR CB C 71.624 0.000 1 10 2 2 THR CG2 C 21.417 0.000 1 11 3 3 VAL H H 8.247 0.001 1 12 3 3 VAL HA H 3.706 0.000 1 13 3 3 VAL HB H 2.006 0.000 1 14 3 3 VAL HG2 H 0.932 0.000 2 15 3 3 VAL CA C 64.980 0.000 1 16 3 3 VAL CB C 31.535 0.000 1 17 3 3 VAL CG1 C 21.487 0.000 2 18 3 3 VAL CG2 C 20.811 0.000 2 19 4 4 ALA H H 7.858 0.000 1 20 4 4 ALA HA H 4.219 0.000 1 21 4 4 ALA HB H 1.382 0.000 1 22 4 4 ALA CA C 53.580 0.000 1 23 4 4 ALA CB C 19.646 0.000 1 24 5 5 VAL H H 7.605 0.000 1 25 5 5 VAL HA H 4.092 0.000 1 26 5 5 VAL HB H 1.969 0.000 1 27 5 5 VAL HG2 H 0.697 0.000 2 28 5 5 VAL CA C 60.994 0.000 1 29 5 5 VAL CB C 32.747 0.000 1 30 5 5 VAL CG1 C 19.949 0.000 2 31 5 5 VAL CG2 C 22.303 0.000 2 32 6 6 GLN H H 8.831 0.000 1 33 6 6 GLN HA H 4.168 0.000 1 34 6 6 GLN HB2 H 2.061 0.000 2 35 6 6 GLN HB3 H 2.061 0.000 2 36 6 6 GLN HG2 H 2.399 0.000 2 37 6 6 GLN HG3 H 2.315 0.000 2 38 6 6 GLN CA C 59.712 0.000 1 39 6 6 GLN CB C 27.898 0.000 1 40 6 6 GLN CG C 33.633 0.000 1 41 7 7 PHE H H 8.319 0.000 1 42 7 7 PHE HA H 4.506 0.000 1 43 7 7 PHE HB2 H 3.304 0.000 2 44 7 7 PHE HB3 H 2.969 0.000 2 45 7 7 PHE HD1 H 7.225 0.000 3 46 7 7 PHE HD2 H 7.225 0.000 3 47 7 7 PHE HE1 H 7.351 0.000 3 48 7 7 PHE HE2 H 7.351 0.000 3 49 7 7 PHE CA C 59.362 0.000 1 50 7 7 PHE CB C 38.319 0.000 1 51 8 8 LEU H H 7.288 0.000 1 52 8 8 LEU HA H 4.413 0.000 1 53 8 8 LEU HB2 H 1.696 0.000 2 54 8 8 LEU HB3 H 1.611 0.000 2 55 8 8 LEU HG H 1.283 0.000 1 56 8 8 LEU CA C 54.070 0.000 1 57 8 8 LEU CG C 26.313 0.000 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 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 30747 >> _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 >>; >># Number of dimensions 2 >>#INAME 1 1H >>#INAME 2 1H >> 2 4.096 8.119 1 U 1.933e+05 0.00e+00 e 0 4 2 0 >> 3 3.842 8.119 1 U 1.968e+05 0.00e+00 e 0 5 2 0 >> 4 4.506 8.319 1 U 2.896e+03 0.00e+00 e 0 88 86 0 >> 5 3.304 8.319 3 U 0.000e+00 0.00e+00 - 0 90 86 0 >> 6 2.969 8.319 3 U 0.000e+00 0.00e+00 - 0 91 86 0 >> 7 4.413 7.288 1 U 1.209e+05 0.00e+00 e 0 111 109 0 >> 8 1.696 7.288 1 U 1.598e+04 0.00e+00 e 0 113 109 0 >> 9 1.611 7.288 1 U 7.282e+04 0.00e+00 e 0 114 109 0 >> 10 1.283 7.288 1 U 4.772e+04 0.00e+00 e 0 117 109 0 >> 11 0.846 7.288 1 U 2.190e+04 0.00e+00 e 0 128 109 0 >> 12 1.969 7.605 1 U 1.176e+05 0.00e+00 e 0 54 50 0 >> 13 0.771 7.605 1 U 3.346e+04 0.00e+00 e 0 55 50 0 >> 14 0.697 7.605 1 U 1.643e+04 0.00e+00 e 0 56 50 0 >> 15 4.092 7.605 1 U 1.375e+05 0.00e+00 e 0 52 50 0 >> 16 3.706 8.247 1 U 6.585e+04 0.00e+00 e 0 24 22 0 >> 17 2.006 8.247 1 U 8.188e+04 0.00e+00 e 0 26 22 0 >> 18 1.003 8.247 1 U 2.730e+04 0.00e+00 e 0 27 22 0 >> 19 0.932 8.247 3 U 0.000e+00 0.00e+00 - 0 28 22 0 >> 20 4.219 7.858 1 U 1.364e+05 0.00e+00 e 0 42 40 0 >> 21 1.382 7.858 1 U 2.288e+04 0.00e+00 e 0 43 40 0 >> 22 4.522 7.535 1 U 3.095e+04 0.00e+00 e 0 13 9 0 >> 23 1.060 7.535 1 U 4.629e+04 0.00e+00 e 0 14 9 0 >> 24 3.842 7.535 1 U 4.394e+04 0.00e+00 e 0 5 9 0 >> 25 4.096 7.535 1 U 4.115e+04 0.00e+00 e 0 4 9 0 >> 26 4.168 7.535 4 U 3.520e+04 0.00e+00 e 0 70 9 0 >> 27 4.522 8.247 3 U 1.875e+05 0.00e+00 e 0 13 22 0 >> 28 4.506 7.288 1 U 4.236e+04 0.00e+00 e 0 88 109 0 >> 29 3.304 7.288 1 U 7.304e+03 0.00e+00 e 0 90 109 0 >> 30 2.969 7.288 1 U 1.243e+04 0.00e+00 e 0 91 109 0 >> 31 1.969 7.288 1 U 1.507e+04 0.00e+00 e 0 54 109 0 >> 32 4.219 7.605 1 U 4.265e+04 0.00e+00 e 0 42 50 0 >> 33 1.382 7.605 1 U 4.613e+04 0.00e+00 e 0 43 50 0 >> 34 4.168 8.831 3 U 0.000e+00 0.00e+00 - 0 70 68 0 >> 35 2.399 8.831 3 U 0.000e+00 0.00e+00 - 0 76 68 0 >> 36 2.315 8.831 3 U 0.000e+00 0.00e+00 - 0 77 68 0 >> 37 2.061 8.831 3 U 0.000e+00 0.00e+00 - 0 74 68 0 >> 38 0.697 7.288 1 U 1.958e+04 0.00e+00 e 0 56 109 0 >> 39 1.003 7.858 1 U 1.226e+04 0.00e+00 e 0 27 40 0 >> 40 1.060 7.858 1 U 6.773e+03 0.00e+00 e 0 14 40 0 >> 41 1.060 8.247 1 U 2.256e+04 0.00e+00 e 0 14 22 0 >> 42 1.382 8.247 1 U 8.279e+03 0.00e+00 e 0 43 22 0 >> 43 0.846 8.119 1 U 1.251e+04 0.00e+00 e 0 128 2 0 >> 44 0.697 8.119 1 U 4.523e+03 0.00e+00 e 0 56 2 0 >> 45 4.413 8.119 1 U 4.520e+04 0.00e+00 e 0 111 2 0 >> 46 0.771 7.858 1 U 7.565e+03 0.00e+00 e 0 55 40 0 >> 47 2.006 7.858 1 U 6.454e+04 0.00e+00 e 0 26 40 0 >> 48 3.706 7.858 1 U 1.798e+04 0.00e+00 e 0 24 40 0 >> 49 4.522 7.858 3 U 4.886e+04 0.00e+00 e 0 13 40 0 >> 51 4.506 8.119 2 U 1.557e+04 0.00e+00 e 0 88 2 0 >> 52 4.718 7.535 1 U 3.036e+04 0.00e+00 e 0 11 9 0 >> 53 4.092 8.831 1 U 3.455e+03 0.00e+00 e 0 52 68 0 >> 54 4.522 7.605 3 U 2.544e+04 0.00e+00 e 0 13 50 0 >> 55 1.969 7.535 1 U 1.034e+04 0.00e+00 e 0 54 9 0 >> 56 1.611 7.535 1 U 1.342e+04 0.00e+00 e 0 114 9 0 >> 57 1.696 7.535 1 U 4.381e+03 0.00e+00 e 0 113 9 0 >> 58 1.611 8.119 1 U 5.290e+03 0.00e+00 e 0 114 2 0 >> 59 1.696 8.119 1 U 1.388e+03 0.00e+00 e 0 113 2 0 >> 60 1.060 8.119 1 U 5.524e+03 0.00e+00 e 0 14 2 0 >> 61 1.060 7.605 1 U 1.193e+04 0.00e+00 e 0 14 50 0 >> 62 0.846 7.225 1 U 7.462e+04 0.00e+00 e 0 128 93 0 >> 63 0.771 7.225 1 U 7.346e+03 0.00e+00 e 0 55 93 0 >> 64 0.697 7.225 1 U 2.064e+04 0.00e+00 e 0 56 93 0 >> 65 0.846 7.306 1 U 3.971e+04 0.00e+00 e 0 128 102 0 >> 66 0.771 7.306 1 U 4.314e+03 0.00e+00 e 0 55 102 0 >> 67 0.697 7.306 1 U 7.321e+03 0.00e+00 e 0 56 102 0 >> 68 0.846 7.351 1 U 6.522e+04 0.00e+00 e 0 128 94 0 >> 69 0.697 7.351 1 U 2.069e+04 0.00e+00 e 0 56 94 0 >> 70 3.304 7.351 3 U 0.000e+00 0.00e+00 - 0 90 94 0 >> 71 2.969 7.351 3 U 0.000e+00 0.00e+00 - 0 91 94 0 >> 72 2.969 7.225 1 U 0.000e+00 0.00e+00 e 0 91 93 0 >> 73 3.304 7.225 1 U 0.000e+00 0.00e+00 e 0 90 93 0 >> 74 4.506 7.225 1 U 0.000e+00 0.00e+00 e 0 88 93 0 >> 76 0.846 7.535 1 U 6.920e+03 0.00e+00 e 0 128 9 0 >> 77 0.697 7.535 1 U 2.193e+03 0.00e+00 e 0 56 9 0 >> 79 3.304 7.288 3 U 0.000e+00 0.00e+00 - 0 90 109 0 >> 80 2.969 7.288 2 U 3.077e+03 0.00e+00 e 0 91 109 0 >> 81 0.771 7.351 1 U 1.691e+04 0.00e+00 e 0 55 94 0 >> 82 4.096 3.842 1 U 1.750e+06 0.00e+00 e 0 4 5 0 >> 83 4.718 4.522 3 U 0.000e+00 0.00e+00 - 0 11 13 0 >> 84 4.718 1.060 1 U 4.149e+04 0.00e+00 e 0 11 14 0 >> 85 4.522 1.060 1 U 1.754e+05 0.00e+00 e 0 13 14 0 >> 86 3.706 2.006 1 U 1.154e+05 0.00e+00 e 0 24 26 0 >> 87 3.706 1.003 1 U 4.207e+04 0.00e+00 e 0 24 27 0 >> 88 3.706 0.932 1 U 3.993e+04 0.00e+00 e 0 24 28 0 >> 89 2.006 1.003 1 U 6.068e+04 0.00e+00 e 0 26 27 0 >> 90 2.006 0.932 1 U 6.775e+05 0.00e+00 e 0 26 28 0 >> 91 1.003 0.932 3 U 0.000e+00 0.00e+00 - 0 27 28 0 >> 92 4.219 1.382 1 U 7.298e+05 0.00e+00 e 0 42 43 0 >> 93 4.092 1.969 1 U 0.000e+00 0.00e+00 e 0 52 54 0 >> 94 4.092 0.771 1 U 4.433e+04 0.00e+00 e 0 52 55 0 >> 95 4.092 0.697 1 U 1.553e+05 0.00e+00 e 0 52 56 0 >> 96 1.969 0.771 1 U 1.309e+05 0.00e+00 e 0 54 55 0 >> 97 1.969 0.697 1 U 3.745e+05 0.00e+00 e 0 54 56 0 >> 98 0.771 0.697 3 U 0.000e+00 0.00e+00 - 0 55 56 0 >> 99 4.168 2.399 3 U 0.000e+00 0.00e+00 - 0 70 76 0 >> 100 4.168 2.315 3 U 0.000e+00 0.00e+00 - 0 70 77 0 >> 101 4.168 2.061 1 U 2.570e+04 0.00e+00 e 0 70 74 0 >> 102 2.399 2.315 1 U 5.795e+06 0.00e+00 e 0 76 77 0 >> 103 2.399 2.061 3 U 0.000e+00 0.00e+00 - 0 76 74 0 >> 104 2.315 2.061 1 U 0.000e+00 0.00e+00 e 0 77 74 0 >> 105 4.506 3.304 3 U 5.829e+04 0.00e+00 e 0 88 90 0 >> 106 4.506 2.969 3 U 1.043e+05 0.00e+00 e 0 88 91 0 >> 107 3.304 2.969 3 U 3.703e+05 0.00e+00 e 0 90 91 0 >> 108 4.413 1.696 1 U 1.207e+05 0.00e+00 e 0 111 113 0 >> 109 4.413 1.611 1 U 2.389e+05 0.00e+00 e 0 111 114 0 >> 110 4.413 1.283 1 U 1.978e+04 0.00e+00 e 0 111 117 0 >> 111 4.413 0.846 1 U 1.525e+05 0.00e+00 e 0 111 128 0 >> 112 1.611 1.696 1 U 5.815e+06 0.00e+00 e 0 114 113 0 >> 113 1.696 1.283 1 U 3.924e+04 0.00e+00 e 0 113 117 0 >> 114 1.696 0.846 1 U 0.000e+00 0.00e+00 e 0 113 128 0 >> 115 1.611 1.283 3 U 3.443e+05 0.00e+00 e 0 114 117 0 >> 116 1.611 0.846 1 U 1.791e+05 0.00e+00 e 0 114 128 0 >> 117 1.283 0.846 1 U 1.952e+06 0.00e+00 e 0 117 128 0 >> 118 7.535 8.119 1 U 3.923e+04 0.00e+00 e 0 9 2 0 >> 119 7.288 8.119 1 U 9.822e+04 0.00e+00 e 0 109 2 0 >> 120 8.119 7.535 1 U 3.770e+04 0.00e+00 e 0 2 9 0 >> 121 7.605 7.858 1 U 9.877e+04 0.00e+00 e 0 50 40 0 >> 124 7.858 8.247 1 U 3.065e+04 0.00e+00 e 0 40 22 0 >> 125 5.159 7.858 1 U 8.677e+04 0.00e+00 e 0 15 40 0 >> 126 5.159 8.245 1 U 1.032e+04 0.00e+00 e 0 15 22 0 >> 127 5.159 7.605 1 U 5.734e+03 0.00e+00 e 0 15 50 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 >> >> 1 . . H 1 H . . 11.9967 ppm . . . 4.769 . . 30747 1 >> 2 . . H 1 H . . 11.9967 ppm . . . 4.769 . . 30747 1 >> >> stop_ >> >>save_ >> ; save_