data_30343 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PawL-Derived Peptide PLP-10 (trans conformer) ; _BMRB_accession_number 30343 _BMRB_flat_file_name bmr30343.str _Entry_type original _Submission_date 2017-09-11 _Accession_date 2017-11-27 _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" 33 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_ _Original_release_date 2017-11-27 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 . _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 634.679 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 6 _Mol_residue_sequence ; GSPLFD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 PRO 4 LEU 5 PHE 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 . . . . . . 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_ROESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _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_TOCSY_20_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY 20' _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' 1.5 0.3 mM 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 ROESY' '2D DQF-COSY' '2D 1H-1H TOCSY 20' 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 H H 8.739 0.001 1 2 1 1 GLY HA2 H 3.701 0.001 2 3 1 1 GLY HA3 H 4.133 0.002 2 4 2 2 SER H H 8.264 0.001 1 5 2 2 SER HA H 4.877 0.003 1 6 2 2 SER HB2 H 3.766 0.001 2 7 2 2 SER HB3 H 4.122 0.001 2 8 3 3 PRO HA H 4.199 0.001 1 9 3 3 PRO HB2 H 1.695 0.002 2 10 3 3 PRO HB3 H 2.324 0.002 2 11 3 3 PRO HG2 H 1.878 0.001 2 12 3 3 PRO HG3 H 2.036 0.001 2 13 3 3 PRO HD2 H 3.790 0.003 2 14 3 3 PRO HD3 H 3.606 0.004 2 15 4 4 LEU H H 7.781 0.001 1 16 4 4 LEU HA H 4.232 0.002 1 17 4 4 LEU HB2 H 1.417 0.004 1 18 4 4 LEU HG H 1.322 0.013 1 19 4 4 LEU HD1 H 0.728 0.002 2 20 4 4 LEU HD2 H 0.791 0.0 2 21 5 5 PHE H H 7.343 0.001 1 22 5 5 PHE HA H 4.647 0.0 1 23 5 5 PHE HB2 H 2.932 0.002 2 24 5 5 PHE HB3 H 3.081 0.001 2 25 5 5 PHE HD1 H 7.135 0.001 1 26 5 5 PHE HD2 H 7.135 0.001 1 27 5 5 PHE HE1 H 7.266 0.0 1 28 5 5 PHE HE2 H 7.266 0.0 1 29 5 5 PHE HZ H 7.227 0.0 1 30 6 6 ASP H H 8.705 0.001 1 31 6 6 ASP HA H 4.295 0.001 1 32 6 6 ASP HB2 H 2.493 0.002 2 33 6 6 ASP HB3 H 2.823 0.001 2 stop_ save_ save_spectral_peak_list_1 _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_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 30343 >> _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 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 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 H >># INAME 2 H >># CYANAFORMAT HH >> 1 8.740 3.699 1 T 1.359e+06 0.00e+00 a 0 H.1 HA2.1 >> 2 8.738 4.133 1 T 1.303e+06 0.00e+00 a 0 H.1 HA3.1 >> 3 8.706 4.294 1 T 7.844e+05 0.00e+00 a 0 H.6 HA.6 >> 4 8.706 2.823 1 T 7.644e+05 0.00e+00 a 0 H.6 HB3.6 >> 5 8.706 2.492 1 T 7.853e+05 0.00e+00 a 0 H.6 HB2.6 >> 6 7.344 4.647 1 T 9.257e+05 0.00e+00 a 0 H.5 HA.5 >> 7 7.344 2.932 1 T 1.350e+06 0.00e+00 a 0 H.5 HB2.5 >> 8 7.344 3.081 1 T 1.389e+06 0.00e+00 a 0 H.5 HB3.5 >> 9 7.782 4.232 1 T 9.017e+05 0.00e+00 a 0 H.4 HA.4 >> 10 8.264 4.879 1 T 1.749e+06 0.00e+00 a 0 H.2 HA.2 >> 11 8.265 3.767 1 T 9.122e+05 0.00e+00 a 0 H.2 HB2.2 >> 12 8.265 4.121 1 T 8.876e+05 0.00e+00 a 0 H.2 HB3.2 >> 13 7.782 1.420 1 T 1.182e+06 0.00e+00 a 0 H.4 HB2.4 >> 14 7.782 1.314 1 T 7.311e+05 0.00e+00 a 0 H.4 HG.4 >> 15 7.782 0.791 1 T 3.252e+05 0.00e+00 a 0 H.4 QD2.4 >> 16 7.782 0.729 1 T 3.011e+05 0.00e+00 a 0 H.4 QD1.4 >> 17 3.787 4.200 1 T 3.494e+05 0.00e+00 a 0 HD2.3 HA.3 >> 18 3.790 3.604 1 T 1.357e+06 0.00e+00 a 0 HD2.3 - >> 19 3.790 2.324 1 T 3.955e+05 0.00e+00 a 0 HD2.3 - >> 20 3.788 2.036 1 T 6.175e+05 0.00e+00 a 0 HD2.3 HG3.3 >> 21 3.790 1.878 1 T 3.439e+05 0.00e+00 a 0 HD2.3 HG2.3 >> 22 3.788 1.695 1 T 4.416e+05 0.00e+00 a 0 HD2.3 HB2.3 >> 23 3.605 4.199 1 T 2.201e+05 0.00e+00 a 0 HD3.3 HA.3 >> 24 2.323 4.200 1 T 1.526e+05 0.00e+00 a 0 HB3.3 HA.3 >> 25 2.035 4.198 1 T 3.053e+05 0.00e+00 a 0 HG3.3 HA.3 >> 26 1.878 4.200 1 T 2.199e+05 0.00e+00 a 0 HG2.3 HA.3 >> 27 1.699 4.200 1 T 1.874e+05 0.00e+00 a 0 HB2.3 HA.3 >> 28 3.609 2.324 1 T 4.003e+05 0.00e+00 a 0 HD3.3 HB3.3 >> 29 3.609 2.036 1 T 4.100e+05 0.00e+00 a 0 HD3.3 HG3.3 >> 30 3.609 1.878 1 T 5.207e+05 0.00e+00 a 0 HD3.3 HG2.3 >> 31 3.608 1.695 1 T 3.930e+05 0.00e+00 a 0 HD3.3 HB2.3 >> 32 2.324 3.608 1 T 4.728e+05 0.00e+00 a 0 HB3.3 HD3.3 >> 33 2.323 3.790 1 T 3.073e+05 0.00e+00 a 0 HB3.3 - >> 34 2.034 3.789 1 T 7.035e+05 0.00e+00 a 0 HG3.3 - >> 35 2.035 3.609 1 T 3.565e+05 0.00e+00 a 0 HG3.3 HD3.3 >> 36 1.878 3.609 1 T 2.549e+05 0.00e+00 a 0 HG2.3 HD3.3 >> 37 1.878 3.787 1 T 2.849e+05 0.00e+00 a 0 HG2.3 - >> 38 1.695 3.609 1 T 3.577e+05 0.00e+00 a 0 HB2.3 HD3.3 >> 39 1.695 3.787 1 T 2.605e+05 0.00e+00 a 0 HB2.3 - >> 40 2.036 2.322 1 T 4.426e+05 0.00e+00 a 0 HG3.3 HB3.3 >> 41 1.878 2.322 1 T 5.220e+05 0.00e+00 a 0 HG2.3 HB3.3 >> 42 1.695 2.323 1 T 8.815e+05 0.00e+00 a 0 HB2.3 HB3.3 >> 43 1.876 1.694 1 T 4.501e+05 0.00e+00 a 0 HG2.3 HB2.3 >> 44 2.036 1.694 1 T 4.145e+05 0.00e+00 a 0 HG3.3 HB2.3 >> 45 2.036 1.877 1 T 7.537e+05 0.00e+00 a 0 HG3.3 HG2.3 >> 46 2.324 1.694 1 T 1.066e+06 0.00e+00 a 0 HB3.3 HB2.3 >> 47 2.325 1.879 1 T 4.576e+05 0.00e+00 a 0 HB3.3 HG2.3 >> 48 2.325 2.037 1 T 5.157e+05 0.00e+00 a 0 HB3.3 HG3.3 >> 49 7.266 7.135 1 T 3.936e+06 0.00e+00 a 0 QE.5 QD.5 >> 50 7.227 7.266 1 T 3.930e+06 0.00e+00 a 0 HZ.5 QE.5 >> 51 7.135 7.135 1 T 5.991e+06 0.00e+00 a 0 QD.5 QD.5 >> 52 7.226 7.227 1 T 3.301e+06 0.00e+00 a 0 HZ.5 HZ.5 >> 53 7.266 7.266 1 T 6.646e+06 0.00e+00 a 0 QE.5 QE.5 >> 54 7.135 1.304 1 T -6.905e+03 0.00e+00 a 0 - - >> 55 7.135 1.404 1 T -5.022e+02 0.00e+00 a 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 . . 12 . . . . . . . 30343 1 >> 2 . . H 1 H . . 12 . . . . . . . 30343 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 30343 >> _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 3 >> _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 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 H >># INAME 2 H >># CYANAFORMAT HH >> 1 8.739 4.295 1 T -8.043e+05 0.00e+00 a 0 H.1 HA.6 >> 2 8.705 4.647 1 T -1.117e+06 0.00e+00 a 0 H.6 HA.5 >> 3 7.782 3.609 1 T -2.049e+05 0.00e+00 a 0 H.4 HD3.3 >> 4 7.135 2.932 1 T -9.155e+05 0.00e+00 a 0 QD.5 HB2.5 >> 5 7.135 3.081 1 T -1.114e+06 0.00e+00 a 0 QD.5 HB3.5 >> 6 7.135 4.648 1 T -6.615e+05 0.00e+00 a 0 QD.5 HA.5 >> 7 8.738 3.702 1 T -7.290e+05 0.00e+00 a 0 H.1 HA2.1 >> 8 8.705 4.295 1 T -9.930e+05 0.00e+00 a 0 H.6 HA.6 >> 9 8.262 4.123 1 T -2.057e+05 0.00e+00 a 0 H.2 HB3.2 >> 10 8.743 4.136 1 T -2.302e+05 0.00e+00 a 0 H.1 HA3.1 >> 11 8.264 3.765 1 T -2.698e+05 0.00e+00 a 0 H.2 HB2.2 >> 12 8.740 2.822 1 T -3.127e+05 0.00e+00 a 0 H.1 HB3.6 >> 13 8.705 2.823 1 T -1.696e+05 0.00e+00 a 0 H.6 HB3.6 >> 14 8.705 2.937 1 T -3.020e+05 0.00e+00 a 0 H.6 HB2.5 >> 15 8.705 3.079 1 T -4.481e+05 0.00e+00 a 0 H.6 HB3.5 >> 16 8.264 4.873 1 T -2.559e+05 0.00e+00 a 0 H.2 HA.2 >> 17 7.342 4.646 1 T -2.540e+05 0.00e+00 a 0 H.5 HA.5 >> 18 7.781 7.342 1 T -4.959e+05 0.00e+00 a 0 H.4 H.5 >> 20 7.781 4.230 1 T -4.521e+05 0.00e+00 a 0 H.4 HA.4 >> 21 7.342 2.932 1 T -1.840e+05 0.00e+00 a 0 H.5 HB2.5 >> 22 7.781 1.690 1 T -1.842e+05 0.00e+00 a 0 H.4 HB2.3 >> 23 7.781 1.411 1 T -4.949e+05 0.00e+00 a 0 H.4 HB2.4 >> 24 7.781 1.345 1 T -1.271e+05 0.00e+00 a 0 H.4 HG.4 >> 25 7.342 1.422 1 T -1.765e+05 0.00e+00 a 0 H.5 HB2.4 >> 27 8.739 8.264 1 T -4.250e+05 0.00e+00 a 0 H.1 H.2 >> 28 8.705 8.314 1 T 1.113e+05 0.00e+00 a 0 - - >> 30 8.705 2.493 1 T -3.982e+05 0.00e+00 a 0 H.6 HB2.6 >> 31 8.739 2.493 1 T -1.045e+05 0.00e+00 a 0 H.1 HB2.6 >> 32 4.296 2.497 1 T -2.280e+05 0.00e+00 a 0 HA.6 HB2.6 >> 33 4.230 1.417 1 T -1.963e+05 0.00e+00 a 0 HA.4 HB2.4 >> 34 4.230 1.306 1 T -1.187e+05 0.00e+00 a 0 - - >> 35 4.230 0.724 1 T -1.759e+05 0.00e+00 a 0 HA.4 QD1.4 >> 37 7.779 4.200 1 T -4.037e+05 0.00e+00 a 0 H.4 HA.3 >> 38 4.200 2.321 1 T -3.742e+05 0.00e+00 a 0 HA.3 HB3.3 >> 39 4.200 1.700 1 T -1.730e+05 0.00e+00 a 0 HA.3 HB2.3 >> 40 2.326 2.037 1 T -2.018e+05 0.00e+00 a 0 HB3.3 HG3.3 >> 41 2.326 1.878 1 T -7.122e+05 0.00e+00 a 0 HB3.3 HG2.3 >> 42 2.325 1.695 1 T -3.672e+06 0.00e+00 a 0 HB3.3 HB2.3 >> 43 3.601 2.037 1 T -4.932e+05 0.00e+00 a 0 HD3.3 HG3.3 >> 44 3.794 2.037 1 T -2.283e+05 0.00e+00 a 0 HD2.3 HG3.3 >> 45 3.795 1.878 1 T -4.502e+05 0.00e+00 a 0 HD2.3 HG2.3 >> 46 3.599 1.878 1 T -1.519e+05 0.00e+00 a 0 HD3.3 HG2.3 >> 47 3.599 1.695 1 T -2.410e+05 0.00e+00 a 0 HD3.3 HB2.3 >> 49 7.266 4.706 1 T -1.802e+05 0.00e+00 a 0 - - >> 50 7.226 4.707 1 T -1.111e+05 0.00e+00 a 0 - - >> 51 7.135 1.304 1 T -1.915e+05 0.00e+00 a 0 - - >> 52 7.135 1.411 1 T -2.015e+05 0.00e+00 a 0 QD.5 HB2.4 >> 53 7.136 2.491 1 T -1.861e+05 0.00e+00 a 0 QD.5 HB2.6 >> 54 8.706 8.628 1 T 3.961e+05 0.00e+00 a 0 - - >> 55 2.037 1.695 1 T -3.106e+05 0.00e+00 a 0 HG3.3 HB2.3 >> 56 2.038 1.878 1 T -1.451e+05 0.00e+00 a 0 HG3.3 HG2.3 >> 57 1.883 1.695 1 T 1.317e+06 0.00e+00 a 0 HG2.3 HB2.3 >>; >> >> 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 . . . . . . . 30343 2 >> 2 . . H 1 H . . 12 . . . . . . . 30343 2 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_3 _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_3 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_3 >> _Spectral_peak_list.Entry_ID 30343 >> _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 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 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 H >># INAME 2 C >># CYANAFORMAT HC >> 1 4.236 55.628 1 T 1.136e+06 0.00e+00 a 0 HA.4 CA.4 >> 2 4.292 54.965 1 T 1.088e+06 0.00e+00 a 0 HA.6 CA.6 >> 3 3.700 45.463 1 T 5.335e+05 0.00e+00 a 0 HA2.1 CA.1 >> 4 4.130 45.437 1 T 4.770e+05 0.00e+00 a 0 HA3.1 CA.1 >> 5 4.647 56.761 1 T 3.506e+05 0.00e+00 a 0 HA.5 CA.5 >> 6 4.878 56.672 1 T 5.572e+05 0.00e+00 a 0 HA.2 CA.2 >> 7 3.797 50.401 1 T 8.240e+05 0.00e+00 a 0 - - >> 8 4.196 65.567 1 T 1.189e+06 0.00e+00 a 0 HA.3 CA.3 >> 9 3.081 39.831 1 T 6.898e+05 0.00e+00 a 0 HB3.5 CB.5 >> 10 2.930 39.831 1 T 6.210e+05 0.00e+00 a 0 HB2.5 CB.5 >> 11 2.824 37.729 1 T 5.523e+05 0.00e+00 a 0 HB3.6 CB.6 >> 12 1.697 32.006 1 T 5.102e+05 0.00e+00 a 0 HB2.3 CB.3 >> 13 2.322 32.006 1 T 7.583e+05 0.00e+00 a 0 HB3.3 CB.3 >> 14 4.121 64.182 1 T 8.508e+05 0.00e+00 a 0 HB3.2 CB.2 >> 15 2.492 37.698 1 T 6.077e+05 0.00e+00 a 0 HB2.6 CB.6 >> 16 1.313 43.071 1 T 6.992e+05 0.00e+00 a 0 HG.4 - >> 17 1.419 43.097 1 T 7.007e+05 0.00e+00 a 0 HB2.4 CB.4 >> 18 1.315 26.691 1 T 1.892e+05 0.00e+00 a 0 HG.4 CG.4 >> 19 2.036 28.186 1 T 8.544e+05 0.00e+00 a 0 HG3.3 CG.3 >> 20 1.879 28.223 1 T 4.878e+05 0.00e+00 a 0 HG2.3 CG.3 >> 21 3.597 50.410 1 T 8.573e+05 0.00e+00 a 0 - CD.3 >> 22 0.790 22.782 1 T 2.355e+05 0.00e+00 a 0 QD2.4 CD2.4 >> 23 0.729 22.918 1 T 3.064e+06 0.00e+00 a 0 QD1.4 CD1.4 >>; >> >> 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 . . . . . . . 30343 3 >> 2 . . C 13 C . . 160 . . . . . . . 30343 3 >> >> stop_ >> >>save_ >> ; save_