data_30414 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30414 _Entry.Title ; Lactam cyclised mimetic of a fragment of p21 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-02-25 _Entry.Accession_date 2018-02-25 _Entry.Last_release_date 2018-04-25 _Entry.Original_release_date 2018-04-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30414 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 K. Wegener K. L. . . 30414 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 30414 'PIP-box motif' . 30414 constrained . 30414 p21 . 30414 peptidomimetic . 30414 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30414 spectral_peak_list 1 30414 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 91 30414 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-05-06 2018-02-25 update BMRB 'update entry citation' 30414 1 . . 2018-06-25 2018-02-25 original author 'original release' 30414 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CIV . 30414 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30414 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29917264 _Citation.Full_citation . _Citation.Title ; Rational design of a 310-helical PIP-box mimetic targeting PCNA - the human sliding clamp ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full . _Citation.Journal_volume 24 _Citation.Journal_issue 44 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 11325 _Citation.Page_last 11331 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 K. Wegener K. L. . . 30414 1 2 A. McGrath A. E. . . 30414 1 3 N. Dixon N. E. . . 30414 1 4 A. Oakley A. J. . . 30414 1 5 D. Scanlon D. B. . . 30414 1 6 A. Abell A. D. . . 30414 1 7 J. Bruning J. B. . . 30414 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30414 _Assembly.ID 1 _Assembly.Name p21 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A C yes . . . . . . 30414 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30414 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GRKRRQXSMTEFYH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1801.061 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 139 GLY . 30414 1 2 140 ARG . 30414 1 3 141 LYS . 30414 1 4 142 ARG . 30414 1 5 143 ARG . 30414 1 6 144 GLN . 30414 1 7 145 DAB . 30414 1 8 146 SER . 30414 1 9 147 MET . 30414 1 10 148 THR . 30414 1 11 149 GLU . 30414 1 12 150 PHE . 30414 1 13 151 TYR . 30414 1 14 152 HIS . 30414 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30414 1 . ARG 2 2 30414 1 . LYS 3 3 30414 1 . ARG 4 4 30414 1 . ARG 5 5 30414 1 . GLN 6 6 30414 1 . DAB 7 7 30414 1 . SER 8 8 30414 1 . MET 9 9 30414 1 . THR 10 10 30414 1 . GLU 11 11 30414 1 . PHE 12 12 30414 1 . TYR 13 13 30414 1 . HIS 14 14 30414 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30414 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30414 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30414 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30414 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DAB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAB _Chem_comp.Entry_ID 30414 _Chem_comp.ID DAB _Chem_comp.Provenance PDB _Chem_comp.Name '2,4-DIAMINOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code DAB _Chem_comp.PDB_code DAB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAB _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N2 O2' _Chem_comp.Formula_weight 118.134 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1B4H _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CN)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30414 DAB C(CN)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30414 DAB InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 InChI InChI 1.03 30414 DAB NCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30414 DAB NCC[CH](N)C(O)=O SMILES CACTVS 3.341 30414 DAB O=C(O)C(N)CCN SMILES ACDLabs 10.04 30414 DAB OGNSCSPNOLGXSM-VKHMYHEASA-N InChIKey InChI 1.03 30414 DAB stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 30414 DAB '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30414 DAB stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 5.023 . 19.617 . 15.440 . -1.730 0.370 -0.144 1 . 30414 DAB CA CA CA CA . C . . S 0 . . . 1 no no . . . . 3.913 . 20.238 . 16.167 . -0.275 0.523 -0.275 2 . 30414 DAB C C C C . C . . N 0 . . . 1 no no . . . . 2.618 . 20.237 . 15.378 . 0.171 -0.036 -1.601 3 . 30414 DAB O O O O . O . . N 0 . . . 1 no no . . . . 2.614 . 20.486 . 14.180 . -0.437 -0.949 -2.107 4 . 30414 DAB CB CB CB CB . C . . N 0 . . . 1 no no . . . . 4.246 . 21.725 . 16.419 . 0.421 -0.231 0.857 5 . 30414 DAB CG CG CG CG . C . . N 0 . . . 1 no no . . . . 5.328 . 21.739 . 17.514 . -0.032 0.337 2.203 6 . 30414 DAB ND ND ND ND . N . . N 0 . . . 1 no no . . . . 4.895 . 21.609 . 18.856 . 0.636 -0.388 3.292 7 . 30414 DAB OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 1.527 . 19.883 . 16.072 . 1.245 0.479 -2.220 8 . 30414 DAB H H H 1HN . H . . N 0 . . . 1 no no . . . . 5.894 . 19.617 . 15.970 . -1.969 0.660 0.791 9 . 30414 DAB H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 5.151 . 20.054 . 14.527 . -1.923 -0.618 -0.200 10 . 30414 DAB HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.782 . 19.647 . 17.103 . -0.015 1.581 -0.221 11 . 30414 DAB HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 4.540 . 22.277 . 15.496 . 1.500 -0.117 0.760 12 . 30414 DAB HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 3.353 . 22.344 . 16.668 . 0.161 -1.288 0.803 13 . 30414 DAB HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 6.088 . 20.954 . 17.292 . -1.112 0.223 2.301 14 . 30414 DAB HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 5.945 . 22.661 . 17.412 . 0.227 1.394 2.257 15 . 30414 DAB HD1 HD1 HD1 1HD . H . . N 0 . . . 1 no no . . . . 5.611 . 21.618 . 19.581 . 0.309 0.018 4.155 16 . 30414 DAB HD2 HD2 HD2 2HD . H . . N 0 . . . 1 no no . . . . 4.329 . 20.765 . 18.949 . 0.288 -1.334 3.266 17 . 30414 DAB HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 0.715 . 19.882 . 15.577 . 1.531 0.120 -3.071 18 . 30414 DAB stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 30414 DAB 2 . SING N H no N 2 . 30414 DAB 3 . SING N H2 no N 3 . 30414 DAB 4 . SING CA C no N 4 . 30414 DAB 5 . SING CA CB no N 5 . 30414 DAB 6 . SING CA HA no N 6 . 30414 DAB 7 . DOUB C O no N 7 . 30414 DAB 8 . SING C OXT no N 8 . 30414 DAB 9 . SING CB CG no N 9 . 30414 DAB 10 . SING CB HB2 no N 10 . 30414 DAB 11 . SING CB HB3 no N 11 . 30414 DAB 12 . SING CG ND no N 12 . 30414 DAB 13 . SING CG HG2 no N 13 . 30414 DAB 14 . SING CG HG3 no N 14 . 30414 DAB 15 . SING ND HD1 no N 15 . 30414 DAB 16 . SING ND HD2 no N 16 . 30414 DAB 17 . SING OXT HXT no N 17 . 30414 DAB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30414 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.3 mM NA ACR2, 0.1 mM NA DSS, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ACR2 'natural abundance' . . 1 $entity_1 . . 1.3 . . mM 0.05 . . . 30414 1 2 DSS 'natural abundance' . . . . . . 0.1 . . mM 0.005 . . . 30414 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30414 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 30414 1 pH 5.95 0.01 pH 30414 1 pressure 1 . atm 30414 1 temperature 298 0.1 K 30414 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30414 _Software.ID 1 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30414 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30414 1 'structure calculation' 30414 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30414 _Software.ID 2 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30414 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30414 2 'peak picking' 30414 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30414 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30414 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 600 . . . 30414 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30414 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30414 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30414 1 3 '2D COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30414 1 4 '1D 1H' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30414 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30414 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30414 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30414 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' . . . 30414 1 2 '2D TOCSY' . . . 30414 1 3 '2D COSY' . . . 30414 1 4 '1D 1H' . . . 30414 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ARG HA H 1 4.365 0.005 . 1 . . 79 . C 140 ARG HA . 30414 1 2 . 1 1 2 2 ARG HB2 H 1 1.830 0.007 . 2 . . 78 . C 140 ARG HB2 . 30414 1 3 . 1 1 2 2 ARG HB3 H 1 1.747 0.0 . 2 . . 80 . C 140 ARG HB3 . 30414 1 4 . 1 1 2 2 ARG HG2 H 1 1.637 0.004 . 1 . . 82 . C 140 ARG HG2 . 30414 1 5 . 1 1 2 2 ARG HG3 H 1 1.637 0.004 . 1 . . 81 . C 140 ARG HG3 . 30414 1 6 . 1 1 2 2 ARG HD2 H 1 3.197 0.001 . 1 . . 83 . C 140 ARG HD2 . 30414 1 7 . 1 1 2 2 ARG HD3 H 1 3.197 0.001 . 1 . . 84 . C 140 ARG HD3 . 30414 1 8 . 1 1 3 3 LYS H H 1 8.523 0.002 . 1 . . 48 . C 141 LYS H . 30414 1 9 . 1 1 3 3 LYS HA H 1 4.320 0.003 . 1 . . 70 . C 141 LYS HA . 30414 1 10 . 1 1 3 3 LYS HB2 H 1 1.769 0.001 . 1 . . 73 . C 141 LYS HB2 . 30414 1 11 . 1 1 3 3 LYS HB3 H 1 1.769 0.001 . 1 . . 72 . C 141 LYS HB3 . 30414 1 12 . 1 1 3 3 LYS HG2 H 1 1.443 0.004 . 1 . . 76 . C 141 LYS HG2 . 30414 1 13 . 1 1 3 3 LYS HG3 H 1 1.443 0.004 . 1 . . 77 . C 141 LYS HG3 . 30414 1 14 . 1 1 3 3 LYS HD2 H 1 1.675 0.003 . 1 . . 74 . C 141 LYS HD2 . 30414 1 15 . 1 1 3 3 LYS HD3 H 1 1.675 0.003 . 1 . . 75 . C 141 LYS HD3 . 30414 1 16 . 1 1 3 3 LYS HE2 H 1 3.000 0.002 . 1 . . 71 . C 141 LYS HE2 . 30414 1 17 . 1 1 3 3 LYS HE3 H 1 3.000 0.002 . 1 . . 69 . C 141 LYS HE3 . 30414 1 18 . 1 1 4 4 ARG H H 1 8.487 0.001 . 1 . . 40 . C 142 ARG H . 30414 1 19 . 1 1 4 4 ARG HA H 1 4.323 . . 1 . . 30 . C 142 ARG HA . 30414 1 20 . 1 1 4 4 ARG HB2 H 1 1.808 . . 2 . . 85 . C 142 ARG HB2 . 30414 1 21 . 1 1 4 4 ARG HB3 H 1 1.744 0.0 . 2 . . 86 . C 142 ARG HB3 . 30414 1 22 . 1 1 4 4 ARG HG2 H 1 1.619 . . 1 . . 88 . C 142 ARG HG2 . 30414 1 23 . 1 1 4 4 ARG HG3 H 1 1.619 0.0 . 1 . . 87 . C 142 ARG HG3 . 30414 1 24 . 1 1 5 5 ARG H H 1 8.488 0.002 . 1 . . 47 . C 143 ARG H . 30414 1 25 . 1 1 5 5 ARG HA H 1 4.306 0.009 . 1 . . 18 . C 143 ARG HA . 30414 1 26 . 1 1 5 5 ARG HB2 H 1 1.813 0.003 . 2 . . 19 . C 143 ARG HB2 . 30414 1 27 . 1 1 5 5 ARG HB3 H 1 1.747 0.01 . 2 . . 20 . C 143 ARG HB3 . 30414 1 28 . 1 1 5 5 ARG HG2 H 1 1.615 0.003 . 1 . . 21 . C 143 ARG HG2 . 30414 1 29 . 1 1 5 5 ARG HG3 H 1 1.616 0.003 . 1 . . 31 . C 143 ARG HG3 . 30414 1 30 . 1 1 5 5 ARG HD2 H 1 3.186 . . 1 . . 33 . C 143 ARG HD2 . 30414 1 31 . 1 1 5 5 ARG HD3 H 1 3.186 . . 1 . . 32 . C 143 ARG HD3 . 30414 1 32 . 1 1 6 6 GLN H H 1 8.549 0.003 . 1 . . 25 . C 144 GLN H . 30414 1 33 . 1 1 6 6 GLN HA H 1 4.327 0.02 . 1 . . 29 . C 144 GLN HA . 30414 1 34 . 1 1 6 6 GLN HB2 H 1 2.044 0.006 . 2 . . 26 . C 144 GLN HB2 . 30414 1 35 . 1 1 6 6 GLN HB3 H 1 1.940 0.011 . 2 . . 27 . C 144 GLN HB3 . 30414 1 36 . 1 1 6 6 GLN HG2 H 1 2.341 0.005 . 1 . . 24 . C 144 GLN HG2 . 30414 1 37 . 1 1 6 6 GLN HG3 H 1 2.341 0.005 . 1 . . 28 . C 144 GLN HG3 . 30414 1 38 . 1 1 6 6 GLN HE21 H 1 6.894 0.001 . 1 . . 2 . C 144 GLN HE21 . 30414 1 39 . 1 1 6 6 GLN HE22 H 1 7.546 0.002 . 1 . . 3 . C 144 GLN HE22 . 30414 1 40 . 1 1 7 7 DAB H H 1 8.467 0.004 . 1 . . 42 . C 145 DAB H . 30414 1 41 . 1 1 7 7 DAB HA H 1 4.415 0.006 . 1 . . 43 . C 145 DAB HA . 30414 1 42 . 1 1 7 7 DAB HB2 H 1 2.032 0.006 . 1 . . 11 . C 145 DAB HB3 . 30414 1 43 . 1 1 7 7 DAB HB3 H 1 2.032 0.006 . 1 . . 12 . C 145 DAB HB3 . 30414 1 44 . 1 1 7 7 DAB HD1 H 1 7.882 0.003 . 1 . . 15 . C 145 DAB HD1 . 30414 1 45 . 1 1 7 7 DAB HG2 H 1 3.328 0.004 . 2 . . 13 . C 145 DAB HG3 . 30414 1 46 . 1 1 7 7 DAB HG3 H 1 3.319 0.023 . 2 . . 14 . C 145 DAB HG3 . 30414 1 47 . 1 1 8 8 SER H H 1 8.703 0.004 . 1 . . 38 . C 146 SER H . 30414 1 48 . 1 1 8 8 SER HA H 1 4.399 0.005 . 1 . . 66 . C 146 SER HA . 30414 1 49 . 1 1 8 8 SER HB2 H 1 4.045 0.011 . 2 . . 67 . C 146 SER HB2 . 30414 1 50 . 1 1 8 8 SER HB3 H 1 3.842 0.006 . 2 . . 68 . C 146 SER HB3 . 30414 1 51 . 1 1 9 9 MET H H 1 8.842 0.002 . 1 . . 37 . C 147 MET H . 30414 1 52 . 1 1 9 9 MET HA H 1 4.554 0.002 . 1 . . 61 . C 147 MET HA . 30414 1 53 . 1 1 9 9 MET HB2 H 1 2.244 0.002 . 1 . . 64 . C 147 MET HB2 . 30414 1 54 . 1 1 9 9 MET HB3 H 1 2.244 0.002 . 1 . . 65 . C 147 MET HB3 . 30414 1 55 . 1 1 9 9 MET HG2 H 1 2.775 . . 2 . . 62 . C 147 MET HG2 . 30414 1 56 . 1 1 9 9 MET HG3 H 1 2.700 . . 2 . . 63 . C 147 MET HG3 . 30414 1 57 . 1 1 10 10 THR H H 1 7.893 0.005 . 1 . . 44 . C 148 THR H . 30414 1 58 . 1 1 10 10 THR HA H 1 4.025 0.003 . 1 . . 45 . C 148 THR HA . 30414 1 59 . 1 1 10 10 THR HB H 1 4.224 0.005 . 1 . . 49 . C 148 THR HB . 30414 1 60 . 1 1 10 10 THR HG21 H 1 1.179 0.004 . 1 . . 50 . C 148 THR HG21 . 30414 1 61 . 1 1 10 10 THR HG22 H 1 1.179 0.004 . 1 . . 50 . C 148 THR HG22 . 30414 1 62 . 1 1 10 10 THR HG23 H 1 1.179 0.004 . 1 . . 50 . C 148 THR HG23 . 30414 1 63 . 1 1 11 11 GLU H H 1 7.658 0.003 . 1 . . 56 . C 149 GLU H . 30414 1 64 . 1 1 11 11 GLU HA H 1 4.203 0.005 . 1 . . 55 . C 149 GLU HA . 30414 1 65 . 1 1 11 11 GLU HB2 H 1 1.779 0.002 . 2 . . 57 . C 149 GLU HB2 . 30414 1 66 . 1 1 11 11 GLU HB3 H 1 1.714 0.002 . 2 . . 58 . C 149 GLU HB3 . 30414 1 67 . 1 1 11 11 GLU HG2 H 1 1.979 0.005 . 2 . . 59 . C 149 GLU HG2 . 30414 1 68 . 1 1 11 11 GLU HG3 H 1 1.362 0.003 . 2 . . 60 . C 149 GLU HG3 . 30414 1 69 . 1 1 12 12 PHE H H 1 7.735 0.003 . 1 . . 9 . C 150 PHE H . 30414 1 70 . 1 1 12 12 PHE HA H 1 4.667 0.001 . 1 . . 10 . C 150 PHE HA . 30414 1 71 . 1 1 12 12 PHE HB2 H 1 2.806 0.005 . 2 . . 4 . C 150 PHE HB2 . 30414 1 72 . 1 1 12 12 PHE HB3 H 1 3.189 0.005 . 2 . . 6 . C 150 PHE HB3 . 30414 1 73 . 1 1 12 12 PHE HD1 H 1 7.248 0.001 . 1 . . 5 . C 150 PHE HD1 . 30414 1 74 . 1 1 12 12 PHE HD2 H 1 7.248 0.001 . 1 . . 5 . C 150 PHE HD2 . 30414 1 75 . 1 1 12 12 PHE HE1 H 1 7.287 0.005 . 1 . . 7 . C 150 PHE HE1 . 30414 1 76 . 1 1 12 12 PHE HE2 H 1 7.287 0.005 . 1 . . 7 . C 150 PHE HE2 . 30414 1 77 . 1 1 12 12 PHE HZ H 1 7.195 0.001 . 1 . . 8 . C 150 PHE HZ . 30414 1 78 . 1 1 13 13 TYR H H 1 7.882 0.005 . 1 . . 52 . C 151 TYR H . 30414 1 79 . 1 1 13 13 TYR HA H 1 4.633 0.002 . 1 . . 54 . C 151 TYR HA . 30414 1 80 . 1 1 13 13 TYR HB2 H 1 3.069 0.004 . 2 . . 51 . C 151 TYR HB2 . 30414 1 81 . 1 1 13 13 TYR HB3 H 1 2.917 0.005 . 2 . . 53 . C 151 TYR HB3 . 30414 1 82 . 1 1 13 13 TYR HD1 H 1 7.106 0.005 . 1 . . 35 . C 151 TYR HD1 . 30414 1 83 . 1 1 13 13 TYR HD2 H 1 7.106 0.005 . 1 . . 35 . C 151 TYR HD2 . 30414 1 84 . 1 1 13 13 TYR HE1 H 1 6.811 0.004 . 1 . . 34 . C 151 TYR HE1 . 30414 1 85 . 1 1 13 13 TYR HE2 H 1 6.811 0.004 . 1 . . 34 . C 151 TYR HE2 . 30414 1 86 . 1 1 14 14 HIS H H 1 7.943 0.003 . 1 . . 41 . C 152 HIS H . 30414 1 87 . 1 1 14 14 HIS HA H 1 4.432 0.009 . 1 . . 46 . C 152 HIS HA . 30414 1 88 . 1 1 14 14 HIS HB2 H 1 3.231 0.008 . 2 . . 16 . C 152 HIS HB2 . 30414 1 89 . 1 1 14 14 HIS HB3 H 1 3.098 0.002 . 2 . . 17 . C 152 HIS HB3 . 30414 1 90 . 1 1 14 14 HIS HD2 H 1 7.206 0.003 . 1 . . 36 . C 152 HIS HD2 . 30414 1 91 . 1 1 14 14 HIS HE1 H 1 8.530 0.001 . 1 . . 1 . C 152 HIS HE1 . 30414 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 30414 _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 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 # Position F1 Position F2 Assign F1 Assign F2 Height Volume Line Width F1 (Hz) Line Width F2 (Hz) Merit Details Fit Method Vol. Method 1 89 4.31171 1.81569 143ArgHa 143ArgHbb -9.18391e-05 -7.79473e-04 30.83566 27.28173 1.00000 None parabolic box sum 2 90 4.30640 1.76259 143ArgHa 143ArgHba -5.71181e-05 -4.57379e-04 33.67433 60.36747 1.00000 None parabolic box sum 3 98 4.29722 1.61324 143ArgHa 143ArgHg* -1.97367e-05 -1.29278e-04 29.31402 15.01808 1.00000 None parabolic box sum 4 244 1.73734 8.54238 143ArgHba 144GlnH -1.93783e-05 -1.60074e-04 85.95849 68.31409 1.00000 None parabolic box sum 5 243 1.81331 8.54823 143ArgHbb 144GlnH -1.93879e-05 -1.51496e-04 45.50700 57.57751 1.00000 None parabolic box sum 6 146 4.34181 8.46408 144GlnHa 145DabH -3.93933e-04 -0.00278 34.24172 28.40018 1.00000 None parabolic box sum 7 225 4.33428 2.04286 144GlnHa 144GlnHbb -3.42841e-05 -2.75511e-04 19.97271 18.47916 1.00000 None parabolic box sum 8 116 1.92803 8.55013 144GlnHba 144GlnH -5.89841e-05 -4.25670e-04 35.11459 13.72540 1.00000 None parabolic box sum 9 56 6.89431 7.54537 144GlnHe2a 144GlnHe2b -0.00331 -0.02252 26.96365 14.02658 1.00000 None parabolic box sum 10 214 7.54143 6.89456 144GlnHe2b 144GlnHe2a -0.00325 -0.02169 28.52713 13.16718 1.00000 None parabolic box sum 11 112 2.34477 8.55096 144GlnHg* 144GlnH -1.56660e-05 -8.49605e-05 36.77893 9.76026 1.00000 None parabolic box sum 12 235 2.33538 1.95314 144GlnHg* 144GlnHba -1.10824e-04 -9.14750e-04 27.30237 21.01064 1.00000 None parabolic box sum 13 236 2.34069 2.05270 144GlnHg* 144GlnHbb -1.35434e-04 -0.00112 29.14266 24.15478 1.00000 None parabolic box sum 14 190 8.45994 3.32983 145DabH 145DabHgb -3.23791e-05 -2.42751e-04 28.04886 35.43267 1.00000 None parabolic box sum 15 199 8.46259 2.03854 145DabH 145DabHb* -4.35878e-05 -3.40745e-04 29.01371 39.48292 1.00000 None parabolic box sum 16 71 4.42447 8.46594 145DabHa 145DabH -7.06955e-05 -5.23403e-04 91.49198 14.67363 1.00000 None parabolic box sum 17 75 4.41532 7.88391 145DabHa 145DabHd1 -6.30059e-05 -4.81727e-04 32.58483 19.57841 1.00000 None parabolic box sum 18 80 4.40945 3.33463 145DabHa 145DabHgb -3.69880e-05 -3.18959e-04 23.38909 18.06422 1.00000 None parabolic box sum 19 81 4.41133 3.34027 145DabHa 145DabHga -5.22552e-05 -3.40917e-04 24.29119 14.50800 1.00000 None parabolic box sum 20 223 4.40994 2.04020 145DabHa 145DabHb* -8.29367e-05 -6.79927e-04 27.78207 36.13704 1.00000 None parabolic box sum 21 74 2.03302 8.46473 145DabHb* 145DabH -1.64739e-04 -0.00123 43.90799 15.78262 1.00000 None parabolic box sum 22 78 2.02654 7.88071 145DabHb* 145DabHd1 -1.67266e-04 -0.00130 70.35182 14.86104 1.00000 None parabolic box sum 23 240 2.03065 3.32987 145DabHb* 145DabHg* -3.23993e-04 -0.00271 46.60797 26.96365 1.00000 None parabolic box sum 24 242 2.02566 8.70018 145DabHb* 146SerH -1.52035e-05 -1.33570e-04 48.80073 22.98418 1.00000 None parabolic box sum 25 183 7.88313 8.70777 145DabHd1 146SerH -2.04642e-05 -1.44360e-04 28.39789 14.03861 1.00000 None parabolic box sum 26 189 7.88120 3.33115 145DabHd1 145DabHgb -2.06619e-04 -0.00166 28.52340 25.51365 1.00000 None parabolic box sum 27 196 7.88385 2.04253 145DabHd1 145DabHb* -6.57587e-05 -5.49663e-04 29.44097 71.25621 1.00000 None parabolic box sum 28 201 7.88385 1.71334 145DabHd1 149GluHba -3.04738e-05 -2.43166e-04 26.34210 29.93357 1.00000 None parabolic box sum 29 234 3.32583 2.02833 145DabHg* 145DabHb* -2.31382e-04 -0.00201 33.24392 42.00122 1.00000 None parabolic box sum 30 73 3.32521 8.47160 145DabHga 145DabH -7.39212e-05 -5.57268e-04 37.53889 15.80411 1.00000 None parabolic box sum 31 77 3.27923 7.88071 145DabHga 145DabHd1 -3.84972e-05 -2.85056e-04 76.35240 10.64745 1.00000 None parabolic box sum 32 72 3.32333 8.46972 145DabHgb 145DabH -7.39212e-05 -5.57268e-04 37.53889 15.80411 1.00000 None parabolic box sum 33 76 3.32654 7.88071 145DabHgb 145DabHd1 -2.78662e-04 -0.00210 37.90168 15.37828 1.00000 None parabolic box sum 34 128 3.32670 4.42020 145DabHgb 145DabHa -5.84040e-05 -3.97432e-04 46.83148 10.45890 1.00000 None parabolic box sum 35 185 8.68540 7.87534 146SerH 145DabHd1 -1.92399e-05 -1.42356e-04 84.68788 15.02868 1.00000 None parabolic box sum 36 139 4.40241 8.84254 146SerHa 147MetH -1.01466e-04 -7.57101e-04 31.24258 16.80192 1.00000 None parabolic box sum 37 230 4.39401 4.05619 146SerHa 146SerHbb -3.00165e-05 -3.34165e-04 12.46826 17.40914 1.00000 None parabolic box sum 38 231 4.39268 3.84912 146SerHa 146SerHba -2.15416e-05 -2.13313e-04 10.23022 17.32203 1.00000 None parabolic box sum 39 149 3.84267 8.70291 146SerHba 146SerH -4.23769e-05 -2.65585e-04 27.36713 12.39576 1.00000 None parabolic box sum 40 150 3.83786 8.84245 146SerHba 147MetH -1.49067e-05 -8.78605e-05 30.69582 15.32427 1.00000 None parabolic box sum 41 152 3.83706 7.89355 146SerHba 148ThrH -3.75012e-05 -2.27295e-04 28.34831 11.80373 1.00000 None parabolic box sum 42 153 3.83305 7.65617 146SerHba 149GluH -2.57356e-05 -1.90319e-04 27.07484 16.98675 1.00000 None parabolic box sum 43 227 3.84713 4.04557 146SerHba 146SerHbb -9.21512e-04 -0.00638 29.85390 14.07243 1.00000 None parabolic box sum 44 88 4.04038 3.85357 146SerHbb 146SerHba -6.51383e-04 -0.00493 29.88772 15.34762 1.00000 None parabolic box sum 45 147 4.04931 8.70050 146SerHbb 146SerH -2.75105e-05 -2.16197e-04 27.46341 19.20473 1.00000 None parabolic box sum 46 148 4.05011 8.84085 146SerHbb 147MetH -1.91751e-05 -1.36096e-04 24.87176 22.71868 1.00000 None parabolic box sum 47 186 8.85068 7.88182 147MetH 148ThrH -1.79944e-05 -1.52390e-04 37.06005 17.06613 1.00000 None parabolic box sum 48 140 4.55681 8.84336 147MetHa 147MetH -3.99194e-05 -2.86004e-04 32.55904 18.26209 1.00000 None parabolic box sum 49 156 4.55246 7.89274 147MetHa 148ThrH -5.97306e-05 -4.87672e-04 115.42669 18.95256 1.00000 None parabolic box sum 50 222 4.55329 2.24595 147MetHa 147MetHb* -5.88811e-05 -4.45116e-04 27.41642 16.21590 1.00000 None parabolic box sum 51 161 2.24307 7.89514 147MetHb* 148ThrH -5.97111e-05 -4.13018e-04 30.67232 14.16556 1.00000 None parabolic box sum 52 241 2.24191 8.84435 147MetHb* 147MetH -7.40076e-05 -5.56774e-04 30.60469 17.37877 1.00000 None parabolic box sum 53 181 7.88964 7.65627 148ThrH 149GluH -7.04658e-05 -4.42782e-04 30.56343 10.60619 1.00000 None parabolic box sum 54 182 7.89560 8.83943 148ThrH 147MetH -2.55597e-05 -1.51772e-04 27.58721 14.12659 1.00000 None parabolic box sum 55 209 7.89713 1.18549 148ThrH 148ThrHg2* -5.29225e-05 -3.70808e-04 26.45185 13.02190 1.00000 None parabolic box sum 56 216 4.01836 1.17987 148ThrHa 148ThrHg2* -1.12589e-04 -7.92749e-04 28.75351 13.18695 1.00000 None parabolic box sum 57 229 4.02632 4.22211 148ThrHa 148ThrHb -1.35908e-04 -0.00105 42.33878 20.36416 1.00000 None parabolic box sum 58 126 4.22056 7.89439 148ThrHb 148ThrH -8.50218e-05 -6.36868e-04 30.98696 16.72483 1.00000 None parabolic box sum 59 217 4.22941 1.18253 148ThrHb 148ThrHg2* -1.34948e-04 -0.00107 29.51920 15.30636 1.00000 None parabolic box sum 60 228 4.22278 4.02699 148ThrHb 148ThrHa -1.60565e-04 -9.82534e-04 29.34039 10.13967 1.00000 None parabolic box sum 61 127 1.17172 7.89627 148ThrHg2* 148ThrH -8.79868e-05 -6.70641e-04 31.69764 15.94310 1.00000 None parabolic box sum 62 168 1.17951 7.65776 148ThrHg2* 149GluH -1.78353e-05 -1.25548e-04 45.45886 14.35670 1.00000 None parabolic box sum 63 239 1.17315 4.02838 148ThrHg2* 148ThrHa -1.05460e-04 -7.20897e-04 30.55598 12.48259 1.00000 None parabolic box sum 64 178 7.65405 7.89740 149GluH 148ThrH -7.61237e-05 -5.72613e-04 25.98533 16.84977 1.00000 None parabolic box sum 65 188 7.65555 4.02587 149GluH 148ThrHa -1.46052e-04 -0.00103 31.27066 13.15142 1.00000 None parabolic box sum 66 198 7.65687 1.97881 149GluH 149GluHgb -7.55337e-05 -5.89027e-04 30.09032 27.51499 1.00000 None parabolic box sum 67 203 7.65555 1.36689 149GluH 149GluHga -3.23263e-05 -2.50231e-04 34.66984 25.61567 1.00000 None parabolic box sum 68 206 7.65687 1.71466 149GluH 149GluHba -4.71496e-05 -4.03713e-04 31.11334 27.10521 1.00000 None parabolic box sum 69 208 7.66085 1.77572 149GluH 149GluHbb -4.41090e-05 -3.62347e-04 29.84387 24.08429 1.00000 None parabolic box sum 70 79 4.20517 7.73555 149GluHa 150PheH -1.37686e-04 -0.00113 30.45396 18.23386 1.00000 None parabolic box sum 71 219 4.19888 1.71613 149GluHa 149GluHba -1.56563e-04 -0.00130 28.92143 28.34831 1.00000 None parabolic box sum 72 220 4.20021 1.77719 149GluHa 149GluHbb -1.35382e-04 -0.00109 28.92946 27.41699 1.00000 None parabolic box sum 73 221 4.20419 1.36172 149GluHa 149GluHga -3.01615e-05 -1.94435e-04 24.04130 16.33454 1.00000 None parabolic box sum 74 226 4.19756 1.98180 149GluHa 149GluHgb -3.15110e-05 -2.30538e-04 25.39616 27.09088 1.00000 None parabolic box sum 75 136 1.71457 7.65776 149GluHba 149GluH -1.26634e-04 -9.10355e-04 67.54123 14.25382 1.00000 None parabolic box sum 76 163 1.71056 7.88071 149GluHba 145DabHd1 -6.21800e-05 -4.63647e-04 65.37884 16.22908 1.00000 None parabolic box sum 77 166 1.71377 7.73314 149GluHba 150PheH -2.82159e-05 -2.64875e-04 66.90278 21.47515 1.00000 None parabolic box sum 78 135 1.78033 7.65696 149GluHbb 149GluH -1.03704e-04 -7.07354e-04 71.91587 13.40503 1.00000 None parabolic box sum 79 162 1.77712 7.88151 149GluHbb (145Dab/148Thr)(Hd1/H) -4.36668e-05 -3.55103e-04 73.51774 17.14407 1.00000 None parabolic box sum 80 165 1.78033 7.73635 149GluHbb 150PheH -2.82188e-05 -2.10030e-04 66.90163 15.06622 1.00000 None parabolic box sum 81 138 1.35995 7.65776 149GluHga 149GluH -7.82498e-05 -5.64696e-04 36.50039 14.65013 1.00000 None parabolic box sum 82 167 1.36155 7.73555 149GluHga 150PheH -3.46600e-05 -2.52923e-04 29.20456 16.37122 1.00000 None parabolic box sum 83 169 1.36396 7.88151 149GluHga (145Dab/148Thr)(Hd1/H) -1.54066e-04 -0.00111 35.70949 15.02352 1.00000 None parabolic box sum 84 170 1.36337 7.29120 149GluHga 150PheHe* -2.32624e-05 -1.52192e-04 28.12709 12.10834 1.00000 None parabolic box sum 85 237 1.35880 1.97296 149GluHga 149GluHgb -6.94165e-04 -0.00580 35.70547 28.67098 1.00000 None parabolic box sum 86 50 1.97781 7.88024 149GluHgb 145DabHd1 -4.14455e-04 -0.00311 40.76958 15.60639 1.00000 None parabolic box sum 87 137 1.97521 7.65696 149GluHgb 149GluH -1.67078e-04 -0.00121 34.57757 14.41401 1.00000 None parabolic box sum 88 164 1.97521 7.73234 149GluHgb 150PheH -5.49968e-05 -4.73964e-04 33.53392 20.33435 1.00000 None parabolic box sum 89 171 1.98685 7.29195 149GluHgb 150PheHe* -1.69401e-05 -1.29683e-04 27.19519 19.50275 1.00000 None parabolic box sum 90 172 1.98605 7.24704 149GluHgb 150PheHd* -1.73793e-05 -1.23840e-04 28.34946 16.29413 1.00000 None parabolic box sum 91 238 1.97736 1.36104 149GluHgb 149GluHga -6.84658e-04 -0.00564 34.10704 28.27266 1.00000 None parabolic box sum 92 179 7.72896 7.88160 150PheH 151TyrH -9.99167e-05 -6.71338e-04 22.94406 18.20177 1.00000 None parabolic box sum 93 192 7.73519 2.80817 150PheH 150PheHba -7.88136e-05 -5.07785e-04 30.60813 24.60583 1.00000 None parabolic box sum 94 193 7.72722 3.17718 150PheH 150PheHbb -2.95944e-05 -1.88232e-04 42.33964 9.96716 1.00000 None parabolic box sum 95 197 7.74050 1.98014 150PheH 149GluHgb -3.65986e-05 -2.96133e-04 27.17714 26.00539 1.00000 None parabolic box sum 96 204 7.74315 1.37087 150PheH 149GluHga -2.06587e-05 -1.23149e-04 29.66449 15.01693 1.00000 None parabolic box sum 97 205 7.74050 1.71599 150PheH 149GluHba -1.87829e-05 -1.59807e-04 21.92219 23.61949 1.00000 None parabolic box sum 98 207 7.73519 1.78236 150PheH 149GluHbb -2.96233e-05 -2.03768e-04 78.19929 13.98245 1.00000 None parabolic box sum 99 58 2.80191 7.24784 150PheHba 150PheHd* -2.94727e-04 -0.00212 32.60718 14.59454 1.00000 None parabolic box sum 100 59 2.80191 7.28232 150PheHba 150PheHe* -5.53600e-05 -3.99558e-04 29.01543 41.96282 1.00000 None parabolic box sum 101 61 2.80446 7.73555 150PheHba 150PheH -1.04842e-04 -8.32102e-04 31.92574 17.19422 1.00000 None parabolic box sum 102 84 2.79987 3.19658 150PheHba 150PheHbb -6.35028e-04 -0.00505 37.54863 27.66859 1.00000 None parabolic box sum 103 125 2.79799 4.66707 150PheHba 150PheHa -4.54525e-06 -1.03346e-04 40.75468 59.65623 1.00000 None parabolic box sum 104 160 2.81088 7.87830 150PheHba 151TyrH -3.79495e-05 -2.79059e-04 30.69353 15.21380 1.00000 None parabolic box sum 105 57 3.18526 7.24784 150PheHbb 150PheHd* -1.26302e-04 -9.16496e-04 32.74358 14.28162 1.00000 None parabolic box sum 106 62 3.19261 7.73555 150PheHbb 150PheH -3.86770e-05 -3.25185e-04 31.11592 19.63285 1.00000 None parabolic box sum 107 85 3.18280 2.80990 150PheHbb 150PheHba -8.57549e-04 -0.00539 32.59113 19.68615 1.00000 None parabolic box sum 108 159 3.19342 7.87830 150PheHbb 151TyrH -3.22545e-05 -2.57098e-04 26.80719 18.66628 1.00000 None parabolic box sum 109 173 3.18927 7.28232 150PheHbb 150PheHe* -2.02497e-05 -1.33017e-04 30.95774 13.17320 1.00000 None parabolic box sum 110 210 7.24675 2.81198 150PheHd* 150PheHba -1.05496e-04 -0.00109 28.59218 33.41070 1.00000 None parabolic box sum 111 211 7.24675 3.18896 150PheHd* 150PheHbb -6.53941e-05 -5.94863e-04 26.15268 25.37267 1.00000 None parabolic box sum 112 180 7.88409 7.73664 151TyrH 150PheH -6.41045e-05 -6.16796e-04 48.68668 15.84165 1.00000 None parabolic box sum 113 191 7.88385 2.91303 151TyrH 151TyrHba -4.96459e-05 -4.18645e-04 31.89479 28.78503 1.00000 None parabolic box sum 114 194 7.89182 3.07895 151TyrH 151TyrHbb -1.65502e-05 -1.66758e-04 64.98224 31.87072 1.00000 None parabolic box sum 115 155 4.63346 7.94326 151TyrHa 152HisH -1.06018e-04 -8.56534e-04 40.10705 20.95161 1.00000 None parabolic box sum 116 130 2.91273 7.87910 151TyrHba 151TyrH -9.88288e-05 -7.80541e-04 35.56735 17.86964 1.00000 None parabolic box sum 117 158 2.92476 7.94246 151TyrHba 152HisH -2.13518e-05 -1.57715e-04 32.97914 13.15944 1.00000 None parabolic box sum 118 175 2.91339 7.10910 151TyrHba 151TyrHd* -6.47374e-05 -5.49733e-04 33.79526 16.85035 1.00000 None parabolic box sum 119 232 2.91700 3.06772 151TyrHba 151TyrHbb -0.00153 -0.01126 34.63316 16.97987 1.00000 None parabolic box sum 120 129 3.06411 7.88009 151TyrHbb 151TyrH -4.37511e-05 -3.45206e-04 29.45902 17.45843 1.00000 None parabolic box sum 121 157 3.06911 7.94246 151TyrHbb 152HisH -3.70586e-05 -2.50636e-04 38.61751 12.09688 1.00000 None parabolic box sum 122 174 3.07298 7.11070 151TyrHbb 151TyrHd* -6.71116e-05 -5.73814e-04 32.38366 16.38440 1.00000 None parabolic box sum 123 233 3.06434 2.92436 151TyrHbb 151TyrHba -0.00100 -0.01056 31.57155 24.09059 1.00000 None parabolic box sum 124 132 7.09941 6.81686 151TyrHd* 151TyrHe* -0.00108 -0.00619 28.21105 9.70180 1.00000 None parabolic box sum 125 212 7.10339 2.91950 151TyrHd* 151TyrHba -3.08369e-05 -2.30151e-04 33.31642 19.65177 1.00000 None parabolic box sum 126 213 7.10472 3.07613 151TyrHd* 151TyrHbb -2.05290e-05 -2.56005e-04 29.09910 27.72074 1.00000 None parabolic box sum 127 131 6.81332 7.09867 151TyrHe* 151TyrHd* -0.00120 -0.00659 28.27610 8.83381 1.00000 None parabolic box sum 128 53 4.44099 7.93845 152HisHa 152HisH -7.15723e-05 -4.30277e-04 34.80109 10.83257 1.00000 None parabolic box sum 129 69 3.09718 7.94166 152HisHba 152HisH -2.40208e-05 -1.71886e-04 51.18893 12.83534 1.00000 None parabolic box sum 130 68 3.23592 7.94807 152HisHbb 152HisH -1.43287e-05 -1.15574e-04 29.37707 14.39280 1.00000 None parabolic box sum 131 92 1.74357 8.48799 (143Arg/142Arg)Hba 143ArgH -1.32048e-04 -9.86248e-04 73.10911 16.47610 1.00000 None parabolic box sum 132 91 1.80811 8.48472 (143Arg/142Arg)Hbb 143ArgH -9.77265e-05 -7.51216e-04 81.62741 15.82503 1.00000 None parabolic box sum 133 93 1.61858 8.48636 (143Arg/142Arg)Hg* 143ArgH -3.94598e-05 -2.84441e-04 42.31299 14.21456 1.00000 None parabolic box sum 134 142 4.29621 8.54926 (143Arg/144Gln)Ha 144GlnH -2.25271e-04 -0.00169 36.06540 16.15888 1.00000 None parabolic box sum 135 115 2.03751 8.55074 (144Gln/145Dab)Hb* 144GlnH -3.35037e-05 -2.49717e-04 42.22989 15.67058 1.00000 None parabolic box sum 136 195 7.88385 1.98279 (145Dab/148Thr)(Hd1/H) 149GluHgb -2.68653e-04 -0.00219 27.51757 32.28279 1.00000 None parabolic box sum 137 200 7.88253 1.77838 (145Dab/148Thr)(Hd1/H) 149GluHbb -3.03027e-05 -2.27907e-04 25.20789 22.30016 1.00000 None parabolic box sum 138 202 7.88120 1.36025 (145Dab/148Thr)(Hd1/H) 149GluHga -1.00892e-04 -7.89094e-04 27.62905 26.69830 1.00000 None parabolic box sum 139 145 4.40568 8.70366 (146Ser/145Dab)Ha 146SerH -1.15809e-04 -8.36777e-04 33.39465 14.90173 1.00000 None parabolic box sum 140 52 4.02713 7.89195 (148Thr/146Ser)(Ha/Hbb) (148Thr/151Tyr)H -1.74083e-04 -0.00120 30.82420 13.93746 1.00000 None parabolic box sum 141 151 4.02392 7.65777 (148Thr/146Ser)(Ha/Hbb) 149GluH -1.52840e-04 -0.00110 28.25833 14.76676 1.00000 None parabolic box sum 142 187 7.89447 4.02720 (148Thr/151Tyr)H (148Thr/146Ser)(Ha/Hbb) -1.20949e-04 -9.17015e-04 29.58282 17.89973 1.00000 None parabolic box sum 143 134 4.21277 7.65671 (149Glu/148Thr)H* 149GluH -9.79822e-05 -7.58237e-04 38.20658 15.49950 1.00000 None parabolic box sum 144 114 4.32278 8.48638 {*}Ha (143Arg/142Arg)H -4.83303e-04 -0.00385 34.65895 25.19844 1.00000 None parabolic box sum ; 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 2 . 9615.39 Hz . . . 4.804 . . 30414 1 2 . . H 1 H 1 . 9615.39 Hz . . . 4.805 . . 30414 1 stop_ save_