data_30344 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PawL-Derived Peptide PLP-10 (cis conformer) ; _BMRB_accession_number 30344 _BMRB_flat_file_name bmr30344.str _Entry_type original _Submission_date 2017-09-11 _Accession_date 2017-09-11 _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 Fisher M. . . 2 Mylne J. S. . 3 Howard M. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 28 "13C chemical shifts" 15 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-08 update BMRB 'update entry citation' 2018-03-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 30337 'PawL-Derived Peptide PLP-12' stop_ _Original_release_date 2017-10-05 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A family of small, cyclic peptides buried in preproalbumin since the Eocene epoch ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30417166 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fisher Mark F. . 2 Zhang Jingjing . . 3 Taylor Nicolas L. . 4 Howard Mark J. . 5 Berkowitz Oliver . . 6 Debowski Aleksandra W. . 7 Behsaz Bahar . . 8 Whelan James . . 9 Pevzner Pavel A. . 10 Mylne Joshua S. . stop_ _Journal_abbreviation 'Plant Direct' _Journal_name_full 'Plant direct' _Journal_volume 2 _Journal_issue 2 _Journal_ISSN 2475-4455 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e00042 _Page_last e00042 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ASP-LEU-PHE-VAL-PRO-PRO-ILE-ASP _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 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GLY-SER-PRO-LEU-PHE-ASP _Molecular_mass 634.679 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 6 _Mol_residue_sequence ; GSPLFD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 PRO 4 4 LEU 5 5 PHE 6 6 ASP 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 'Zinnia violacea' 34245 Eukaryota Viridiplantae Zinnia Violacea 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 '1.0 mg/mL PLP-10, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CcpNMR _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_3 _Saveframe_category software _Name YASARA _Version 16.7.22 loop_ _Vendor _Address _Electronic_address 'Elmar Krieger' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_80_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY 80' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_20_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY 20' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_ROESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _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 4.5 0.5 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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS 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_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-1H TOCSY 80' '2D 1H-1H TOCSY 20' '2D DQF-COSY' '2D 1H-1H ROESY' 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 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 GLY HA2 H 3.620 0.002 2 2 1 1 GLY HA3 H 3.798 0.001 2 3 1 1 GLY H H 7.472 0.001 1 4 1 1 GLY CA C 46.217 0.013 1 5 2 2 SER H H 8.171 0.001 1 6 2 2 SER HA H 4.523 0.001 1 7 2 2 SER HB2 H 3.749 0.001 1 8 2 2 SER CA C 57.091 . 1 9 2 2 SER CB C 63.921 . 1 10 3 3 PRO HA H 4.582 0.001 1 11 3 3 PRO HB2 H 2.149 0.004 2 12 3 3 PRO HB3 H 2.183 . 2 13 3 3 PRO HG2 H 1.949 0.002 2 14 3 3 PRO HG3 H 1.656 0.005 2 15 3 3 PRO HD2 H 3.486 0.004 2 16 3 3 PRO HD3 H 3.567 0.003 2 17 3 3 PRO CA C 63.999 . 1 18 3 3 PRO CB C 33.876 . 1 19 3 3 PRO CG C 24.245 . 1 20 3 3 PRO CD C 50.284 . 1 21 4 4 LEU H H 8.139 0.001 1 22 4 4 LEU HA H 4.484 0.004 1 23 4 4 LEU HB2 H 1.638 0.001 1 24 4 4 LEU HG H 1.449 0.001 1 25 4 4 LEU HD1 H 0.803 0.0 1 26 4 4 LEU CA C 54.771 . 1 27 4 4 LEU CB C 42.670 . 1 28 4 4 LEU CG C 27.304 . 1 29 4 4 LEU CD1 C 24.908 . 1 30 5 5 PHE H H 8.467 0.001 1 31 5 5 PHE HA H 4.267 0.003 1 32 5 5 PHE HB2 H 3.069 0.001 2 33 5 5 PHE HB3 H 2.967 0.004 2 34 5 5 PHE HD1 H 7.181 0.005 1 35 5 5 PHE HD2 H 7.181 0.005 1 36 5 5 PHE CA C 59.546 . 1 37 5 5 PHE CB C 40.447 0.027 1 38 6 6 ASP H H 8.299 0.001 1 39 6 6 ASP HA H 4.355 0.001 1 40 6 6 ASP HB2 H 2.644 0.0 2 41 6 6 ASP HB3 H 2.697 0.0 2 42 6 6 ASP CA C 52.941 . 1 43 6 6 ASP CB C 37.059 . 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-13C HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 C C 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 30344 >> _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 1 >> _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' >> _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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 H >># INAME 2 C >># CYANAFORMAT HC >> 1 4.584 63.999 1 T 2.199e+05 0.00e+00 a 0 HA.3 CA.3 >> 2 4.523 57.091 1 T 3.536e+05 0.00e+00 a 0 HA.2 CA.2 >> 3 4.486 54.771 1 T 2.279e+05 0.00e+00 a 0 HA.4 CA.4 >> 4 4.356 52.941 1 T 5.189e+05 0.00e+00 a 0 HA.6 CA.6 >> 5 4.271 59.546 1 T 5.572e+05 0.00e+00 a 0 HA.5 CA.5 >> 6 3.799 50.448 1 T 9.588e+05 0.00e+00 a 0 HA3.1 - >> 7 3.799 46.230 1 T 2.813e+05 0.00e+00 a 0 HA3.1 CA.1 >> 8 3.621 46.204 1 T 3.684e+05 0.00e+00 a 0 HA2.1 CA.1 >> 9 3.069 40.473 1 T 6.070e+05 0.00e+00 a 0 HB2.5 CB.5 >> 10 2.960 40.420 1 T 2.778e+05 0.00e+00 a 0 HB3.5 CB.5 >> 11 3.748 63.921 1 T 1.417e+06 0.00e+00 a 0 HB2.2 CB.2 >> 12 1.638 42.670 1 T 2.807e+05 0.00e+00 a 0 HB2.4 CB.4 >> 13 2.697 37.059 1 T 3.922e+05 0.00e+00 a 0 HB3.6 CB.6 >> 14 2.644 37.059 1 T 3.791e+05 0.00e+00 a 0 HB2.6 CB.6 >> 15 2.156 33.876 1 T 6.782e+05 0.00e+00 a 0 HB2.3 CB.3 >> 16 1.450 42.866 1 T 5.538e+05 0.00e+00 a 0 HG.4 - >> 17 1.450 27.304 1 T 1.768e+05 0.00e+00 a 0 HG.4 CG.4 >> 18 1.949 24.245 1 T 2.572e+05 0.00e+00 a 0 HG2.3 CG.3 >> 19 0.803 24.908 1 T 2.529e+06 0.00e+00 a 0 QD1.4 CD1.4 >> 20 3.566 50.284 1 T 4.485e+05 0.00e+00 a 0 HD3.3 CD.3 >> 21 3.484 50.284 1 T 2.621e+05 0.00e+00 a 0 HD2.3 CD.3 >>; >> >> 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 . . 12 ppm . . . 4.7 . . 30344 1 >> 2 . . C 13 C . . 160 ppm . . . 10 . . 30344 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H ROESY' _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_2 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_2 >> _Spectral_peak_list.Entry_ID 30344 >> _Spectral_peak_list.ID 2 >> _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 5 >> _Spectral_peak_list.Experiment_name '2D 1H-1H ROESY' >> _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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 H >># INAME 2 H >># CYANAFORMAT HH >> 1 8.468 4.486 1 T -2.630e+05 0.00e+00 a 0 H.5 HA.4 >> 2 8.139 3.566 1 T -9.597e+04 0.00e+00 a 0 H.4 HD3.3 >> 3 8.299 4.266 1 T -2.433e+05 0.00e+00 a 0 H.6 HA.5 >> 4 7.473 4.356 1 T -1.597e+05 0.00e+00 a 0 H.1 HA.6 >> 5 8.170 3.621 1 T -3.661e+05 0.00e+00 a 0 H.2 HA2.1 >> 6 7.180 4.266 1 T -3.084e+05 0.00e+00 a 0 QD.5 HA.5 >> 8 8.466 4.263 1 T -2.010e+05 0.00e+00 a 0 H.5 HA.5 >> 13 8.468 7.343 1 T 8.380e+04 0.00e+00 a 0 - - >> 14 8.468 7.190 1 T -1.160e+05 0.00e+00 a 0 - - >> 15 8.468 8.140 1 T -1.416e+05 0.00e+00 a 0 H.5 H.4 >> 18 7.181 3.068 1 T -5.036e+05 0.00e+00 a 0 QD.5 HB2.5 >> 19 7.181 2.968 1 T -4.358e+05 0.00e+00 a 0 QD.5 HB3.5 >> 20 8.468 1.449 1 T -2.571e+05 0.00e+00 a 0 H.5 HG.4 >> 21 8.139 1.450 1 T -1.364e+05 0.00e+00 a 0 H.4 HG.4 >> 22 8.139 1.638 1 T -2.245e+05 0.00e+00 a 0 H.4 HB2.4 >> 23 8.172 3.751 1 T -4.486e+05 0.00e+00 a 0 H.2 HB2.2 >> 24 8.170 4.524 1 T -1.481e+05 0.00e+00 a 0 H.2 HA.2 >> 25 8.139 4.524 1 T -1.557e+05 0.00e+00 a 0 H.4 HA.2 >> 26 8.297 7.471 1 T -1.419e+05 0.00e+00 a 0 H.6 H.1 >> 27 8.299 4.353 1 T -1.428e+05 0.00e+00 a 0 H.6 HA.6 >> 28 7.471 3.617 1 T -3.220e+05 0.00e+00 a 0 H.1 HA2.1 >> 29 8.466 3.071 1 T -2.481e+05 0.00e+00 a 0 H.5 HB2.5 >> 30 8.466 2.972 1 T -2.583e+05 0.00e+00 a 0 H.5 HB3.5 >> 32 8.273 8.139 1 T 1.652e+05 0.00e+00 a 0 - - >> 33 8.466 8.389 1 T 1.799e+05 0.00e+00 a 0 - - >> 34 3.480 1.949 1 T -2.312e+05 0.00e+00 a 0 HD2.3 HG2.3 >> 35 2.143 1.652 1 T -5.408e+05 0.00e+00 a 0 HB2.3 HG3.3 >> 36 2.150 1.949 1 T -1.134e+05 0.00e+00 a 0 HB2.3 HG2.3 >> 38 1.949 1.652 1 T -9.613e+05 0.00e+00 a 0 HG2.3 HG3.3 >> 39 3.569 1.652 1 T -2.341e+05 0.00e+00 a 0 HD3.3 HG3.3 >> 40 3.572 1.948 1 T -1.031e+05 0.00e+00 a 0 HD3.3 HG2.3 >> 42 1.652 1.448 1 T -2.228e+05 0.00e+00 a 0 HG3.3 HG.4 >> 43 1.652 0.841 1 T -1.580e+05 0.00e+00 a 0 - - >> 44 8.300 2.972 1 T -6.995e+04 0.00e+00 a 0 H.6 HB3.5 >> 45 8.468 1.637 1 T -8.487e+04 0.00e+00 a 0 H.5 HB2.4 >> 47 8.300 7.173 1 T -7.623e+04 0.00e+00 a 0 H.6 QD.5 >> 49 3.601 4.122 1 T -6.464e+05 0.00e+00 a 0 - - >> 50 8.139 4.476 1 T -2.872e+04 0.00e+00 a 0 H.4 HA.4 >> 51 4.524 3.750 1 T -1.838e+05 0.00e+00 a 0 - - >> 53 3.485 1.662 1 T -3.193e+04 0.00e+00 a 0 HD2.3 HG3.3 >> 54 2.146 4.582 1 T -4.370e+05 0.00e+00 a 0 HB2.3 HA.3 >> 57 2.145 3.492 1 T -9.444e+04 0.00e+00 a 0 HB2.3 HD2.3 >> 58 1.954 3.492 1 T -2.480e+05 0.00e+00 a 0 HG2.3 HD2.3 >> 59 1.954 3.571 1 T -1.059e+05 0.00e+00 a 0 HG2.3 HD3.3 >> 60 2.183 1.651 1 T 1.126e+05 0.00e+00 a 0 HB3.3 HG3.3 >> 61 2.183 4.581 1 T -1.154e+05 0.00e+00 a 0 HB3.3 HA.3 >>; >> >> 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 . . 12 ppm . . . 4.7 . . 30344 2 >> 2 . . H 1 H . . 12 ppm . . . 4.7 . . 30344 2 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_3 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H TOCSY 80' _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_3 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_3 >> _Spectral_peak_list.Entry_ID 30344 >> _Spectral_peak_list.ID 3 >> _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 TOCSY 80' >> _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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 H >># INAME 2 H >># CYANAFORMAT HH >> 1 8.139 4.487 1 T 4.856e+05 0.00e+00 a 0 H.4 HA.4 >> 2 8.468 4.269 1 T 3.519e+05 0.00e+00 a 0 H.5 HA.5 >> 4 8.468 3.068 1 T 2.241e+05 0.00e+00 a 0 H.5 HB2.5 >> 5 8.468 2.964 1 T 2.509e+05 0.00e+00 a 0 H.5 HB3.5 >> 7 3.483 1.947 1 T 2.282e+05 0.00e+00 a 0 HD2.3 HG2.3 >> 8 3.485 1.664 1 T 1.252e+05 0.00e+00 a 0 HD2.3 HG3.3 >> 9 3.565 2.154 1 T 4.704e+05 0.00e+00 a 0 HD3.3 HB2.3 >> 10 3.562 1.946 1 T 2.540e+05 0.00e+00 a 0 HD3.3 HG2.3 >> 11 3.565 1.663 1 T 2.860e+05 0.00e+00 a 0 HD3.3 HG3.3 >> 12 8.299 4.356 1 T 2.902e+05 0.00e+00 a 0 H.6 HA.6 >> 13 8.300 2.645 1 T 8.729e+05 0.00e+00 a 0 H.6 HB2.6 >> 14 8.300 2.698 1 T 9.488e+05 0.00e+00 a 0 H.6 HB3.6 >> 15 8.138 1.639 1 T 4.354e+05 0.00e+00 a 0 H.4 HB2.4 >> 16 8.138 1.449 1 T 4.189e+05 0.00e+00 a 0 H.4 HG.4 >> 17 8.138 0.804 1 T 1.503e+05 0.00e+00 a 0 H.4 QD1.4 >> 18 7.473 3.621 1 T 6.724e+05 0.00e+00 a 0 H.1 HA2.1 >> 19 7.472 3.797 1 T 1.019e+06 0.00e+00 a 0 H.1 HA3.1 >> 20 8.170 4.523 1 T 3.941e+05 0.00e+00 a 0 H.2 HA.2 >> 21 8.171 3.749 1 T 7.283e+05 0.00e+00 a 0 H.2 HB2.2 >> 22 7.186 4.265 1 T 2.826e+03 0.00e+00 a 0 - - >> 23 8.468 7.343 1 T 7.790e+03 0.00e+00 a 0 - - >> 24 8.468 7.190 1 T -5.955e+03 0.00e+00 a 0 H.5 QD.5 >> 25 8.468 8.140 1 T 3.948e+03 0.00e+00 a 0 H.5 H.4 >> 28 7.180 7.181 1 T 3.397e+06 0.00e+00 a 0 QD.5 QD.5 >> 29 7.203 7.203 1 T 1.496e+06 0.00e+00 a 0 - - >> 30 7.249 7.251 1 T 4.292e+06 0.00e+00 a 0 - - >> 33 8.468 1.449 1 T -2.326e+03 0.00e+00 a 0 H.5 HG.4 >> 34 2.152 1.950 1 T 3.847e+05 0.00e+00 a 0 HB2.3 HG2.3 >> 38 2.146 4.582 1 T 5.136e+05 0.00e+00 a 0 HB2.3 HA.3 >> 39 2.146 4.582 1 T 5.136e+05 0.00e+00 a 0 - - >> 40 2.145 3.492 1 T 4.849e+05 0.00e+00 a 0 - - >> 41 1.954 3.492 1 T 1.409e+05 0.00e+00 a 0 - - >> 42 2.150 1.660 1 T 3.620e+05 0.00e+00 a 0 HB2.3 HG3.3 >>; >> >> 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 . . 12 ppm . . . 4.7 . . 30344 3 >> 2 . . H 1 H . . 12 ppm . . . 4.7 . . 30344 3 >> >> stop_ >> >>save_ >> ; save_