data_18160 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18160 _Entry.Title ; Solution NMR structure of the C-terminal extension of two bacterial light, oxygen, voltage (LOV) photoreceptor proteins from Pseudomonas putida ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-12-23 _Entry.Accession_date 2011-12-23 _Entry.Last_release_date 2013-07-08 _Entry.Original_release_date 2013-07-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; C-terminal extension of the light, oxygen, voltage (LOV) photoreceptor protein PpSB2-LOV Residues: 120 - 148 ; _Entry.BMRB_internal_directory_name . 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.Entry_ID 1 Raj Rani . . . 18160 2 Justin Lecher . . . 18160 3 Rudolf Hartmann . . . 18160 4 Ulrich Krauss . . . 18160 5 Karl-Erich Jaeger . . . 18160 6 Dieter Willbold . . . 18160 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18160 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institute for Structural Biochemistry (ICS-6) - Research Centre Juelich' . 18160 2 . 'Institute of Molecular Enzymtechnology (IMET) - Research Centre Juelich' . 18160 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Jalpha-helix . 18160 'light, oxygen, voltage (LOV) domain' . 18160 photoreceptor . 18160 'synthetic peptide' . 18160 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18160 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 214 18160 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 1 . . 2013-07-08 2011-12-23 original author . 18160 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2YON 'BMRB Entry Tracking System' 18160 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18160 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23746326 _Citation.Full_citation . _Citation.Title 'Conservation of Dark Recovery Kinetic Parameters and Structural Features in the Pseudomonadaceae "Short" Light, Oxygen, Voltage (LOV) Protein Family: Implications for the Design of LOV-Based Optogenetic Tools' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 52 _Citation.Journal_issue 26 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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 4460 _Citation.Page_last 4473 _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Raj Rani . . . 18160 1 2 Katrin Jentzsch . . . 18160 1 3 Justin Lecher . . . 18160 1 4 Rudolf Hartmann . . . 18160 1 5 Dieter Willbold . . . 18160 1 6 Karl-Erich Jaeger . . . 18160 1 7 Ulrich Krauss . . . 18160 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18160 _Assembly.ID 1 _Assembly.Name SB2Jalpha _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 3420.7601 _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 AceSB2Pep 1 $AceSB2Pep A . yes 'molten globule' no no . . . 18160 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AceSB2Pep _Entity.Sf_category entity _Entity.Sf_framecode AceSB2Pep _Entity.Entry_ID 18160 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AceSB2Pep _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XTAQVFAEERVRELEAEVAE LRRQQGQAKH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Jalpha helix (residues 120 - 148)' _Entity.Mutation 'N-terminally acetylation' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3420.7601 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UniProt Q88JB0 . Q88JB0 . . . . . . . . . . . . . . 18160 1 2 no PDB 2YON . "Solution Nmr Structure Of The C-terminal Extension Of Two Bacterial Light, Oxygen, Voltage (lov) Photoreceptor Proteins From Ps" . . . . . 96.67 30 100.00 100.00 1.09e-08 . . . . 18160 1 3 no GB AAN68347 . "sensory box protein, putative [Pseudomonas putida KT2440]" . . . . . 96.67 151 100.00 100.00 1.20e-08 . . . . 18160 1 4 no GB AEV23113 . "flavin mononucleotide-based fluorescent protein [synthetic construct]" . . . . . 96.67 148 100.00 100.00 1.39e-08 . . . . 18160 1 5 no GB KMU97968 . "histidine kinase [Pseudomonas putida]" . . . . . 96.67 148 100.00 100.00 1.33e-08 . . . . 18160 1 6 no GB KMY35015 . "histidine kinase [Pseudomonas putida]" . . . . . 96.67 148 100.00 100.00 1.33e-08 . . . . 18160 1 7 no REF NP_744883 . "sensory box protein [Pseudomonas putida KT2440]" . . . . . 96.67 151 100.00 100.00 1.20e-08 . . . . 18160 1 8 no REF WP_010953652 . "signal transduction histidine kinase [Pseudomonas putida]" . . . . . 96.67 151 100.00 100.00 1.20e-08 . . . . 18160 1 9 no REF WP_029615462 . "PAS sensor domain-containing protein [Pseudomonas putida]" . . . . . 96.67 148 100.00 100.00 1.33e-08 . . . . 18160 1 stop_ 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 . ACE . 18160 1 2 . THR . 18160 1 3 . ALA . 18160 1 4 . GLN . 18160 1 5 . VAL . 18160 1 6 . PHE . 18160 1 7 . ALA . 18160 1 8 . GLU . 18160 1 9 . GLU . 18160 1 10 . ARG . 18160 1 11 . VAL . 18160 1 12 . ARG . 18160 1 13 . GLU . 18160 1 14 . LEU . 18160 1 15 . GLU . 18160 1 16 . ALA . 18160 1 17 . GLU . 18160 1 18 . VAL . 18160 1 19 . ALA . 18160 1 20 . GLU . 18160 1 21 . LEU . 18160 1 22 . ARG . 18160 1 23 . ARG . 18160 1 24 . GLN . 18160 1 25 . GLN . 18160 1 26 . GLY . 18160 1 27 . GLN . 18160 1 28 . ALA . 18160 1 29 . LYS . 18160 1 30 . HIS . 18160 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 . ACE 1 1 18160 1 . THR 2 2 18160 1 . ALA 3 3 18160 1 . GLN 4 4 18160 1 . VAL 5 5 18160 1 . PHE 6 6 18160 1 . ALA 7 7 18160 1 . GLU 8 8 18160 1 . GLU 9 9 18160 1 . ARG 10 10 18160 1 . VAL 11 11 18160 1 . ARG 12 12 18160 1 . GLU 13 13 18160 1 . LEU 14 14 18160 1 . GLU 15 15 18160 1 . ALA 16 16 18160 1 . GLU 17 17 18160 1 . VAL 18 18 18160 1 . ALA 19 19 18160 1 . GLU 20 20 18160 1 . LEU 21 21 18160 1 . ARG 22 22 18160 1 . ARG 23 23 18160 1 . GLN 24 24 18160 1 . GLN 25 25 18160 1 . GLY 26 26 18160 1 . GLN 27 27 18160 1 . ALA 28 28 18160 1 . LYS 29 29 18160 1 . HIS 30 30 18160 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 18160 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $AceSB2Pep . 303 organism . 'Pseudomonas putida' 'Pseudomonas putida' . . Bacteria . Pseudomonas putida KT2440 . . . . . . . . . . . . . . . . . . . . 18160 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 18160 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $AceSB2Pep . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18160 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 18160 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 . _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 . _Chem_comp.Processing_site EBI _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 CC=O SMILES CACTVS 3.341 18160 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 18160 ACE CC=O SMILES_CANONICAL CACTVS 3.341 18160 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18160 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 18160 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 18160 ACE O=CC SMILES ACDLabs 10.04 18160 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 18160 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18160 ACE 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 C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 18160 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 18160 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 18160 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 18160 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 18160 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 18160 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 18160 ACE 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 . DOUB C O no N 1 . 18160 ACE 2 . SING C CH3 no N 2 . 18160 ACE 3 . SING C H no N 3 . 18160 ACE 4 . SING CH3 H1 no N 4 . 18160 ACE 5 . SING CH3 H2 no N 5 . 18160 ACE 6 . SING CH3 H3 no N 6 . 18160 ACE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_PpSB2-Jalpha _Sample.Sf_category sample _Sample.Sf_framecode PpSB2-Jalpha _Sample.Entry_ID 18160 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 25%TFE _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 AceSB2Pep 'natural abundance' . . 1 $AceSB2Pep . . 1.0 . . mM . . . . 18160 1 2 'sodium phosphate' 'natural abundance' . . . . . . 100.0 . . mM . . . . 18160 1 3 'sodium chloride' 'natural abundance' . . . . . . 50.0 . . mM . . . . 18160 1 4 2,2,2-Trifluoroethanol 'natural abundance' . . . . . . 25.0 . . % . . . . 18160 1 5 H2O 'natural abundance' . . . . . . 65.0 . . % . . . . 18160 1 6 'deuterium oxide' 'natural abundance' . . . . . . 10.0 . . % . . . . 18160 1 stop_ save_ ####################### # Sample conditions # ####################### save_Standard _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Standard _Sample_condition_list.Entry_ID 18160 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'Standard Conditions' 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' 150.0 . mM 18160 1 pH 6.300 . pH 18160 1 pressure 1.000 . atm 18160 1 temperature 298.000 . K 18160 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 18160 _Software.ID 1 _Software.Name ANALYSIS _Software.Version 2.2 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 18160 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 18160 1 'data evaluation' 18160 1 stop_ save_ save_NmrPipe _Software.Sf_category software _Software.Sf_framecode NmrPipe _Software.Entry_ID 18160 _Software.ID 2 _Software.Name NMRPipe _Software.Version 7.3.2012.114.11.33 _Software.Details 'NMRPipe Spectral Processing and Analysis System' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NIH 'Laboratory of Chemical Physics, NIDDK, NIH, USA' http://spin.niddk.nih.gov/NMRPipe/ 18160 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID conversion 18160 2 processing 18160 2 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18160 _Software.ID 3 _Software.Name VNMRJ _Software.Version 2.3A _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Agilent Technologies (formerly Varian)' 'Lake Forest, CA, USA' http://www.varianinc.com/cgi-bin/nav?products/nmr/software/vnmrj 18160 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data recording' 18160 3 'spectrometer operation' 18160 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_VARIAN_900 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode VARIAN_900 _NMR_spectrometer.Entry_ID 18160 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 18160 _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 'VARIAN 900' Varian VNMRS . 900 . . . 18160 1 stop_ save_ save_900_ColdProbe _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode 900_ColdProbe _NMR_spectrometer_probe.Entry_ID 18160 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer Varian _NMR_spectrometer_probe.Model '900MHz Z-axis PFG triple resonance cold probe' _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter 5.0 _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 18160 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 18160 _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 1H-1H NOESY' no . . . . . . . . . . 1 $PpSB2-Jalpha isotropic . . 1 $Standard . . . 1 $VARIAN_900 1 $900_ColdProbe . . . . . . . . . . . . . . 18160 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18160 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TFE H . . . . ppm 5.02 internal direct 1.0 . . . . . . . . . 18160 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_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 18160 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Standard _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 1H-1H NOESY' 1 $PpSB2-Jalpha isotropic 18160 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.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 1 1 ACE H1 H 1 2.092 0.002 . 1 . 249 . . 1 ACE HA1 . 18160 1 2 . 1 1 1 1 ACE H2 H 1 2.092 0.002 . 1 . 249 . . 1 ACE HA2 . 18160 1 3 . 1 1 1 1 ACE H3 H 1 2.092 0.002 . 1 . 249 . . 1 ACE HA3 . 18160 1 4 . 1 1 2 2 THR H H 1 7.890 0.002 . 1 . 1 . . 2 THR H . 18160 1 5 . 1 1 2 2 THR HA H 1 4.274 0.004 . 1 . 2 . . 2 THR HA . 18160 1 6 . 1 1 2 2 THR HB H 1 4.246 0.001 . 1 . 3 . . 2 THR HB . 18160 1 7 . 1 1 2 2 THR HG21 H 1 1.230 0.003 . 1 . 4 . . 2 THR HG21 . 18160 1 8 . 1 1 2 2 THR HG22 H 1 1.230 0.003 . 1 . 4 . . 2 THR HG22 . 18160 1 9 . 1 1 2 2 THR HG23 H 1 1.230 0.003 . 1 . 4 . . 2 THR HG23 . 18160 1 10 . 1 1 3 3 ALA H H 1 8.417 0.001 . 1 . 5 . . 3 ALA H . 18160 1 11 . 1 1 3 3 ALA HA H 1 4.278 0.003 . 1 . 6 . . 3 ALA HA . 18160 1 12 . 1 1 3 3 ALA HB1 H 1 1.426 0.004 . 1 . 7 . . 3 ALA HB1 . 18160 1 13 . 1 1 3 3 ALA HB2 H 1 1.426 0.004 . 1 . 7 . . 3 ALA HB2 . 18160 1 14 . 1 1 3 3 ALA HB3 H 1 1.426 0.004 . 1 . 7 . . 3 ALA HB3 . 18160 1 15 . 1 1 4 4 GLN H H 1 8.223 0.001 . 1 . 8 . . 4 GLN H . 18160 1 16 . 1 1 4 4 GLN HA H 1 4.195 0.002 . 1 . 140 . . 4 GLN HA . 18160 1 17 . 1 1 4 4 GLN HB2 H 1 2.012 0.002 . 2 . 10 . . 4 GLN HB2 . 18160 1 18 . 1 1 4 4 GLN HB3 H 1 2.013 0.001 . 2 . 247 . . 4 GLN HB3 . 18160 1 19 . 1 1 4 4 GLN HG2 H 1 2.324 0.001 . 2 . 246 . . 4 GLN HG2 . 18160 1 20 . 1 1 4 4 GLN HG3 H 1 2.325 0.002 . 2 . 9 . . 4 GLN HG3 . 18160 1 21 . 1 1 4 4 GLN HE21 H 1 7.600 0.001 . 1 . 145 . . 4 GLN HE21 . 18160 1 22 . 1 1 4 4 GLN HE22 H 1 6.753 0.001 . 1 . 146 . . 4 GLN HE22 . 18160 1 23 . 1 1 5 5 VAL H H 1 7.774 0.002 . 1 . 11 . . 5 VAL H . 18160 1 24 . 1 1 5 5 VAL HA H 1 3.947 0.002 . 1 . 12 . . 5 VAL HA . 18160 1 25 . 1 1 5 5 VAL HB H 1 2.006 0.002 . 1 . 13 . . 5 VAL HB . 18160 1 26 . 1 1 5 5 VAL HG11 H 1 0.912 0.003 . 2 . 14 . . 5 VAL HG11 . 18160 1 27 . 1 1 5 5 VAL HG12 H 1 0.912 0.003 . 2 . 14 . . 5 VAL HG12 . 18160 1 28 . 1 1 5 5 VAL HG13 H 1 0.912 0.003 . 2 . 14 . . 5 VAL HG13 . 18160 1 29 . 1 1 5 5 VAL HG21 H 1 0.837 0.002 . 2 . 15 . . 5 VAL HG21 . 18160 1 30 . 1 1 5 5 VAL HG22 H 1 0.837 0.002 . 2 . 15 . . 5 VAL HG22 . 18160 1 31 . 1 1 5 5 VAL HG23 H 1 0.837 0.002 . 2 . 15 . . 5 VAL HG23 . 18160 1 32 . 1 1 6 6 PHE H H 1 8.051 0.001 . 1 . 16 . . 6 PHE H . 18160 1 33 . 1 1 6 6 PHE HA H 1 4.540 0.002 . 1 . 17 . . 6 PHE HA . 18160 1 34 . 1 1 6 6 PHE HB2 H 1 3.209 0.005 . 2 . 19 . . 6 PHE HB2 . 18160 1 35 . 1 1 6 6 PHE HB3 H 1 3.038 0.001 . 2 . 18 . . 6 PHE HB3 . 18160 1 36 . 1 1 6 6 PHE HD1 H 1 7.264 0.001 . 3 . 157 . . 6 PHE HD1 . 18160 1 37 . 1 1 6 6 PHE HD2 H 1 7.264 0.001 . 3 . 157 . . 6 PHE HD2 . 18160 1 38 . 1 1 6 6 PHE HE1 H 1 7.319 0.002 . 3 . 158 . . 6 PHE HE1 . 18160 1 39 . 1 1 6 6 PHE HE2 H 1 7.319 0.002 . 3 . 158 . . 6 PHE HE2 . 18160 1 40 . 1 1 7 7 ALA H H 1 8.142 0.001 . 1 . 20 . . 7 ALA H . 18160 1 41 . 1 1 7 7 ALA HA H 1 4.157 0.002 . 1 . 21 . . 7 ALA HA . 18160 1 42 . 1 1 7 7 ALA HB1 H 1 1.463 0.003 . 1 . 22 . . 7 ALA HB1 . 18160 1 43 . 1 1 7 7 ALA HB2 H 1 1.463 0.003 . 1 . 22 . . 7 ALA HB2 . 18160 1 44 . 1 1 7 7 ALA HB3 H 1 1.463 0.003 . 1 . 22 . . 7 ALA HB3 . 18160 1 45 . 1 1 8 8 GLU H H 1 8.390 0.003 . 1 . 27 . . 8 GLU H . 18160 1 46 . 1 1 8 8 GLU HA H 1 3.958 0.001 . 1 . 28 . . 8 GLU HA . 18160 1 47 . 1 1 8 8 GLU HB2 H 1 2.061 0.002 . 2 . 30 . . 8 GLU HB2 . 18160 1 48 . 1 1 8 8 GLU HB3 H 1 2.113 0.001 . 2 . 29 . . 8 GLU HB3 . 18160 1 49 . 1 1 8 8 GLU HG2 H 1 2.407 0.002 . 2 . 31 . . 8 GLU HG2 . 18160 1 50 . 1 1 8 8 GLU HG3 H 1 2.288 0.001 . 2 . 32 . . 8 GLU HG3 . 18160 1 51 . 1 1 9 9 GLU H H 1 8.379 0.004 . 1 . 33 . . 9 GLU H . 18160 1 52 . 1 1 9 9 GLU HA H 1 4.080 0.002 . 1 . 34 . . 9 GLU HA . 18160 1 53 . 1 1 9 9 GLU HB2 H 1 2.111 0.002 . 2 . 35 . . 9 GLU HB2 . 18160 1 54 . 1 1 9 9 GLU HB3 H 1 2.066 0.002 . 2 . 36 . . 9 GLU HB3 . 18160 1 55 . 1 1 9 9 GLU HG2 H 1 2.326 0.002 . 2 . 136 . . 9 GLU HG2 . 18160 1 56 . 1 1 9 9 GLU HG3 H 1 2.368 0.004 . 2 . 135 . . 9 GLU HG3 . 18160 1 57 . 1 1 10 10 ARG H H 1 7.918 0.003 . 1 . 23 . . 10 ARG H . 18160 1 58 . 1 1 10 10 ARG HA H 1 4.205 0.003 . 1 . 24 . . 10 ARG HA . 18160 1 59 . 1 1 10 10 ARG HB2 H 1 1.897 0.003 . 2 . 25 . . 10 ARG HB2 . 18160 1 60 . 1 1 10 10 ARG HB3 H 1 1.975 0.002 . 2 . 26 . . 10 ARG HB3 . 18160 1 61 . 1 1 10 10 ARG HG2 H 1 1.626 0.003 . 2 . 132 . . 10 ARG HG2 . 18160 1 62 . 1 1 10 10 ARG HG3 H 1 1.681 0.003 . 2 . 131 . . 10 ARG HG3 . 18160 1 63 . 1 1 10 10 ARG HD2 H 1 3.123 0.002 . 2 . 149 . . 10 ARG HD2 . 18160 1 64 . 1 1 10 10 ARG HD3 H 1 3.305 0.002 . 2 . 150 . . 10 ARG HD3 . 18160 1 65 . 1 1 10 10 ARG HE H 1 7.267 0.002 . 1 . 236 . . 10 ARG HE . 18160 1 66 . 1 1 11 11 VAL H H 1 7.982 0.001 . 1 . 37 . . 11 VAL H . 18160 1 67 . 1 1 11 11 VAL HA H 1 3.654 0.002 . 1 . 38 . . 11 VAL HA . 18160 1 68 . 1 1 11 11 VAL HB H 1 2.182 0.001 . 1 . 39 . . 11 VAL HB . 18160 1 69 . 1 1 11 11 VAL HG11 H 1 1.043 0.003 . 2 . 40 . . 11 VAL HG11 . 18160 1 70 . 1 1 11 11 VAL HG12 H 1 1.043 0.003 . 2 . 40 . . 11 VAL HG12 . 18160 1 71 . 1 1 11 11 VAL HG13 H 1 1.043 0.003 . 2 . 40 . . 11 VAL HG13 . 18160 1 72 . 1 1 11 11 VAL HG21 H 1 0.935 0.003 . 2 . 41 . . 11 VAL HG21 . 18160 1 73 . 1 1 11 11 VAL HG22 H 1 0.935 0.003 . 2 . 41 . . 11 VAL HG22 . 18160 1 74 . 1 1 11 11 VAL HG23 H 1 0.935 0.003 . 2 . 41 . . 11 VAL HG23 . 18160 1 75 . 1 1 12 12 ARG H H 1 7.931 0.003 . 1 . 42 . . 12 ARG H . 18160 1 76 . 1 1 12 12 ARG HA H 1 4.114 0.002 . 1 . 43 . . 12 ARG HA . 18160 1 77 . 1 1 12 12 ARG HB2 H 1 1.910 0.002 . 2 . 44 . . 12 ARG HB2 . 18160 1 78 . 1 1 12 12 ARG HB3 H 1 1.973 0.001 . 2 . 240 . . 12 ARG HB3 . 18160 1 79 . 1 1 12 12 ARG HG2 H 1 1.827 0.001 . 2 . 133 . . 12 ARG HG2 . 18160 1 80 . 1 1 12 12 ARG HG3 H 1 1.681 0.004 . 2 . 134 . . 12 ARG HG3 . 18160 1 81 . 1 1 12 12 ARG HD2 H 1 3.232 0.004 . 2 . 245 . . 12 ARG HD2 . 18160 1 82 . 1 1 12 12 ARG HD3 H 1 3.229 0.006 . 2 . 244 . . 12 ARG HD3 . 18160 1 83 . 1 1 12 12 ARG HE H 1 7.522 0.001 . 1 . 239 . . 12 ARG HE . 18160 1 84 . 1 1 13 13 GLU H H 1 8.069 0.003 . 1 . 45 . . 13 GLU H . 18160 1 85 . 1 1 13 13 GLU HA H 1 4.097 0.003 . 1 . 46 . . 13 GLU HA . 18160 1 86 . 1 1 13 13 GLU HB2 H 1 2.142 0.002 . 2 . 50 . . 13 GLU HB2 . 18160 1 87 . 1 1 13 13 GLU HB3 H 1 2.233 0.001 . 2 . 49 . . 13 GLU HB3 . 18160 1 88 . 1 1 13 13 GLU HG2 H 1 2.482 0.003 . 2 . 47 . . 13 GLU HG2 . 18160 1 89 . 1 1 13 13 GLU HG3 H 1 2.299 0.003 . 2 . 48 . . 13 GLU HG3 . 18160 1 90 . 1 1 14 14 LEU H H 1 8.178 0.001 . 1 . 51 . . 14 LEU H . 18160 1 91 . 1 1 14 14 LEU HA H 1 4.207 0.003 . 1 . 52 . . 14 LEU HA . 18160 1 92 . 1 1 14 14 LEU HB2 H 1 1.884 0.002 . 2 . 53 . . 14 LEU HB2 . 18160 1 93 . 1 1 14 14 LEU HB3 H 1 1.662 0.003 . 2 . 54 . . 14 LEU HB3 . 18160 1 94 . 1 1 14 14 LEU HG H 1 1.727 0.002 . 1 . 128 . . 14 LEU HG . 18160 1 95 . 1 1 14 14 LEU HD11 H 1 0.893 0.001 . 2 . 159 . . 14 LEU HD11 . 18160 1 96 . 1 1 14 14 LEU HD12 H 1 0.893 0.001 . 2 . 159 . . 14 LEU HD12 . 18160 1 97 . 1 1 14 14 LEU HD13 H 1 0.893 0.001 . 2 . 159 . . 14 LEU HD13 . 18160 1 98 . 1 1 14 14 LEU HD21 H 1 0.917 0.005 . 2 . 160 . . 14 LEU HD21 . 18160 1 99 . 1 1 14 14 LEU HD22 H 1 0.917 0.005 . 2 . 160 . . 14 LEU HD22 . 18160 1 100 . 1 1 14 14 LEU HD23 H 1 0.917 0.005 . 2 . 160 . . 14 LEU HD23 . 18160 1 101 . 1 1 15 15 GLU H H 1 8.662 0.001 . 1 . 55 . . 15 GLU H . 18160 1 102 . 1 1 15 15 GLU HA H 1 3.912 0.002 . 1 . 56 . . 15 GLU HA . 18160 1 103 . 1 1 15 15 GLU HB2 H 1 2.187 0.002 . 2 . 57 . . 15 GLU HB2 . 18160 1 104 . 1 1 15 15 GLU HB3 H 1 2.021 0.001 . 2 . 58 . . 15 GLU HB3 . 18160 1 105 . 1 1 15 15 GLU HG2 H 1 2.213 0.005 . 2 . 69 . . 15 GLU HG2 . 18160 1 106 . 1 1 15 15 GLU HG3 H 1 2.544 0.001 . 2 . 68 . . 15 GLU HG3 . 18160 1 107 . 1 1 16 16 ALA H H 1 7.885 0.001 . 1 . 59 . . 16 ALA H . 18160 1 108 . 1 1 16 16 ALA HA H 1 4.214 0.004 . 1 . 60 . . 16 ALA HA . 18160 1 109 . 1 1 16 16 ALA HB1 H 1 1.562 0.003 . 1 . 61 . . 16 ALA HB1 . 18160 1 110 . 1 1 16 16 ALA HB2 H 1 1.562 0.003 . 1 . 61 . . 16 ALA HB2 . 18160 1 111 . 1 1 16 16 ALA HB3 H 1 1.562 0.003 . 1 . 61 . . 16 ALA HB3 . 18160 1 112 . 1 1 17 17 GLU H H 1 8.082 0.003 . 1 . 62 . . 17 GLU H . 18160 1 113 . 1 1 17 17 GLU HA H 1 4.104 0.002 . 1 . 63 . . 17 GLU HA . 18160 1 114 . 1 1 17 17 GLU HB2 H 1 2.178 0.002 . 2 . 65 . . 17 GLU HB2 . 18160 1 115 . 1 1 17 17 GLU HB3 H 1 2.260 0.001 . 2 . 64 . . 17 GLU HB3 . 18160 1 116 . 1 1 17 17 GLU HG2 H 1 2.278 0.002 . 2 . 67 . . 17 GLU HG2 . 18160 1 117 . 1 1 17 17 GLU HG3 H 1 2.457 0.003 . 2 . 66 . . 17 GLU HG3 . 18160 1 118 . 1 1 18 18 VAL H H 1 8.513 0.001 . 1 . 70 . . 18 VAL H . 18160 1 119 . 1 1 18 18 VAL HA H 1 3.624 0.002 . 1 . 71 . . 18 VAL HA . 18160 1 120 . 1 1 18 18 VAL HB H 1 2.135 0.001 . 1 . 72 . . 18 VAL HB . 18160 1 121 . 1 1 18 18 VAL HG11 H 1 0.929 0.001 . 2 . 74 . . 18 VAL HG11 . 18160 1 122 . 1 1 18 18 VAL HG12 H 1 0.929 0.001 . 2 . 74 . . 18 VAL HG12 . 18160 1 123 . 1 1 18 18 VAL HG13 H 1 0.929 0.001 . 2 . 74 . . 18 VAL HG13 . 18160 1 124 . 1 1 18 18 VAL HG21 H 1 1.055 0.002 . 2 . 73 . . 18 VAL HG21 . 18160 1 125 . 1 1 18 18 VAL HG22 H 1 1.055 0.002 . 2 . 73 . . 18 VAL HG22 . 18160 1 126 . 1 1 18 18 VAL HG23 H 1 1.055 0.002 . 2 . 73 . . 18 VAL HG23 . 18160 1 127 . 1 1 19 19 ALA H H 1 8.071 0.002 . 1 . 75 . . 19 ALA H . 18160 1 128 . 1 1 19 19 ALA HA H 1 4.050 0.002 . 1 . 76 . . 19 ALA HA . 18160 1 129 . 1 1 19 19 ALA HB1 H 1 1.541 0.001 . 1 . 77 . . 19 ALA HB1 . 18160 1 130 . 1 1 19 19 ALA HB2 H 1 1.541 0.001 . 1 . 77 . . 19 ALA HB2 . 18160 1 131 . 1 1 19 19 ALA HB3 H 1 1.541 0.001 . 1 . 77 . . 19 ALA HB3 . 18160 1 132 . 1 1 20 20 GLU H H 1 7.848 0.001 . 1 . 78 . . 20 GLU H . 18160 1 133 . 1 1 20 20 GLU HA H 1 4.310 0.005 . 1 . 79 . . 20 GLU HA . 18160 1 134 . 1 1 20 20 GLU HB2 H 1 2.106 0.002 . 2 . 82 . . 20 GLU HB2 . 18160 1 135 . 1 1 20 20 GLU HB3 H 1 2.165 0.002 . 2 . 83 . . 20 GLU HB3 . 18160 1 136 . 1 1 20 20 GLU HG2 H 1 2.264 0.003 . 2 . 80 . . 20 GLU HG2 . 18160 1 137 . 1 1 20 20 GLU HG3 H 1 2.442 0.009 . 2 . 81 . . 20 GLU HG3 . 18160 1 138 . 1 1 21 21 LEU H H 1 8.245 0.001 . 1 . 84 . . 21 LEU H . 18160 1 139 . 1 1 21 21 LEU HA H 1 4.075 0.002 . 1 . 85 . . 21 LEU HA . 18160 1 140 . 1 1 21 21 LEU HB2 H 1 1.911 0.003 . 2 . 87 . . 21 LEU HB2 . 18160 1 141 . 1 1 21 21 LEU HB3 H 1 1.612 0.002 . 2 . 86 . . 21 LEU HB3 . 18160 1 142 . 1 1 21 21 LEU HG H 1 1.773 0.001 . 1 . 88 . . 21 LEU HG . 18160 1 143 . 1 1 21 21 LEU HD11 H 1 0.871 0.001 . 2 . 161 . . 21 LEU HD11 . 18160 1 144 . 1 1 21 21 LEU HD12 H 1 0.871 0.001 . 2 . 161 . . 21 LEU HD12 . 18160 1 145 . 1 1 21 21 LEU HD13 H 1 0.871 0.001 . 2 . 161 . . 21 LEU HD13 . 18160 1 146 . 1 1 21 21 LEU HD21 H 1 0.928 0.001 . 2 . 162 . . 21 LEU HD21 . 18160 1 147 . 1 1 21 21 LEU HD22 H 1 0.928 0.001 . 2 . 162 . . 21 LEU HD22 . 18160 1 148 . 1 1 21 21 LEU HD23 H 1 0.928 0.001 . 2 . 162 . . 21 LEU HD23 . 18160 1 149 . 1 1 22 22 ARG H H 1 8.506 0.001 . 1 . 89 . . 22 ARG H . 18160 1 150 . 1 1 22 22 ARG HA H 1 4.007 0.002 . 1 . 90 . . 22 ARG HA . 18160 1 151 . 1 1 22 22 ARG HB2 H 1 1.915 0.003 . 2 . 92 . . 22 ARG HB2 . 18160 1 152 . 1 1 22 22 ARG HB3 H 1 1.894 0.001 . 2 . 91 . . 22 ARG HB3 . 18160 1 153 . 1 1 22 22 ARG HG2 H 1 1.617 0.002 . 2 . 130 . . 22 ARG HG2 . 18160 1 154 . 1 1 22 22 ARG HG3 H 1 1.880 0.002 . 2 . 129 . . 22 ARG HG3 . 18160 1 155 . 1 1 22 22 ARG HD2 H 1 3.131 0.002 . 2 . 153 . . 22 ARG HD2 . 18160 1 156 . 1 1 22 22 ARG HD3 H 1 3.132 0.002 . 2 . 154 . . 22 ARG HD3 . 18160 1 157 . 1 1 22 22 ARG HE H 1 7.157 0.001 . 1 . 241 . . 22 ARG HE . 18160 1 158 . 1 1 23 23 ARG H H 1 7.997 0.001 . 1 . 93 . . 23 ARG H . 18160 1 159 . 1 1 23 23 ARG HA H 1 4.079 0.001 . 1 . 94 . . 23 ARG HA . 18160 1 160 . 1 1 23 23 ARG HB2 H 1 2.024 0.001 . 2 . 97 . . 23 ARG HB2 . 18160 1 161 . 1 1 23 23 ARG HB3 H 1 2.023 0.001 . 2 . 234 . . 23 ARG HB3 . 18160 1 162 . 1 1 23 23 ARG HG2 H 1 1.565 0.003 . 2 . 96 . . 23 ARG HG2 . 18160 1 163 . 1 1 23 23 ARG HG3 H 1 1.772 0.001 . 2 . 95 . . 23 ARG HG3 . 18160 1 164 . 1 1 23 23 ARG HD2 H 1 3.186 0.001 . 2 . 151 . . 23 ARG HD2 . 18160 1 165 . 1 1 23 23 ARG HD3 H 1 3.290 0.001 . 2 . 152 . . 23 ARG HD3 . 18160 1 166 . 1 1 23 23 ARG HE H 1 7.805 0.001 . 1 . 235 . . 23 ARG HE . 18160 1 167 . 1 1 24 24 GLN H H 1 8.177 0.001 . 1 . 98 . . 24 GLN H . 18160 1 168 . 1 1 24 24 GLN HA H 1 4.082 0.003 . 1 . 99 . . 24 GLN HA . 18160 1 169 . 1 1 24 24 GLN HB2 H 1 2.232 0.002 . 2 . 102 . . 24 GLN HB2 . 18160 1 170 . 1 1 24 24 GLN HB3 H 1 2.162 0.002 . 2 . 103 . . 24 GLN HB3 . 18160 1 171 . 1 1 24 24 GLN HG2 H 1 2.426 0.003 . 2 . 100 . . 24 GLN HG2 . 18160 1 172 . 1 1 24 24 GLN HG3 H 1 2.624 0.001 . 2 . 101 . . 24 GLN HG3 . 18160 1 173 . 1 1 24 24 GLN HE21 H 1 7.830 0.003 . 1 . 144 . . 24 GLN HE21 . 18160 1 174 . 1 1 24 24 GLN HE22 H 1 6.669 0.003 . 1 . 143 . . 24 GLN HE22 . 18160 1 175 . 1 1 25 25 GLN H H 1 8.110 0.001 . 1 . 104 . . 25 GLN H . 18160 1 176 . 1 1 25 25 GLN HA H 1 4.200 0.003 . 1 . 105 . . 25 GLN HA . 18160 1 177 . 1 1 25 25 GLN HB2 H 1 2.141 0.002 . 2 . 109 . . 25 GLN HB2 . 18160 1 178 . 1 1 25 25 GLN HB3 H 1 2.181 0.004 . 2 . 108 . . 25 GLN HB3 . 18160 1 179 . 1 1 25 25 GLN HG2 H 1 2.416 0.002 . 2 . 107 . . 25 GLN HG2 . 18160 1 180 . 1 1 25 25 GLN HG3 H 1 2.542 0.001 . 2 . 106 . . 25 GLN HG3 . 18160 1 181 . 1 1 25 25 GLN HE21 H 1 6.692 0.002 . 1 . 142 . . 25 GLN HE21 . 18160 1 182 . 1 1 25 25 GLN HE22 H 1 7.393 0.001 . 1 . 141 . . 25 GLN HE22 . 18160 1 183 . 1 1 26 26 GLY H H 1 8.047 0.002 . 1 . 137 . . 26 GLY H . 18160 1 184 . 1 1 26 26 GLY HA2 H 1 4.005 0.002 . 2 . 138 . . 26 GLY HA2 . 18160 1 185 . 1 1 26 26 GLY HA3 H 1 3.942 0.004 . 2 . 139 . . 26 GLY HA3 . 18160 1 186 . 1 1 27 27 GLN H H 1 7.884 0.001 . 1 . 110 . . 27 GLN H . 18160 1 187 . 1 1 27 27 GLN HA H 1 4.331 0.003 . 1 . 111 . . 27 GLN HA . 18160 1 188 . 1 1 27 27 GLN HB2 H 1 2.015 0.003 . 2 . 114 . . 27 GLN HB2 . 18160 1 189 . 1 1 27 27 GLN HB3 H 1 2.170 0.004 . 2 . 113 . . 27 GLN HB3 . 18160 1 190 . 1 1 27 27 GLN HG2 H 1 2.404 0.001 . 2 . 248 . . 27 GLN HG2 . 18160 1 191 . 1 1 27 27 GLN HG3 H 1 2.408 0.003 . 2 . 112 . . 27 GLN HG3 . 18160 1 192 . 1 1 27 27 GLN HE21 H 1 7.503 0.001 . 1 . 148 . . 27 GLN HE21 . 18160 1 193 . 1 1 27 27 GLN HE22 H 1 6.800 0.004 . 1 . 147 . . 27 GLN HE22 . 18160 1 194 . 1 1 28 28 ALA H H 1 8.038 0.002 . 1 . 115 . . 28 ALA H . 18160 1 195 . 1 1 28 28 ALA HA H 1 4.306 0.006 . 1 . 116 . . 28 ALA HA . 18160 1 196 . 1 1 28 28 ALA HB1 H 1 1.393 0.002 . 1 . 117 . . 28 ALA HB1 . 18160 1 197 . 1 1 28 28 ALA HB2 H 1 1.393 0.002 . 1 . 117 . . 28 ALA HB2 . 18160 1 198 . 1 1 28 28 ALA HB3 H 1 1.393 0.002 . 1 . 117 . . 28 ALA HB3 . 18160 1 199 . 1 1 29 29 LYS H H 1 8.116 0.001 . 1 . 118 . . 29 LYS H . 18160 1 200 . 1 1 29 29 LYS HA H 1 4.284 0.006 . 1 . 119 . . 29 LYS HA . 18160 1 201 . 1 1 29 29 LYS HB2 H 1 1.728 0.002 . 2 . 120 . . 29 LYS HB2 . 18160 1 202 . 1 1 29 29 LYS HB3 H 1 1.831 0.002 . 2 . 121 . . 29 LYS HB3 . 18160 1 203 . 1 1 29 29 LYS HG2 H 1 1.397 0.003 . 2 . 123 . . 29 LYS HG2 . 18160 1 204 . 1 1 29 29 LYS HG3 H 1 1.461 0.001 . 2 . 122 . . 29 LYS HG3 . 18160 1 205 . 1 1 29 29 LYS HD2 H 1 1.684 0.001 . 2 . 242 . . 29 LYS HD2 . 18160 1 206 . 1 1 29 29 LYS HD3 H 1 1.731 0.001 . 2 . 243 . . 29 LYS HD3 . 18160 1 207 . 1 1 29 29 LYS HE2 H 1 3.002 0.001 . 1 . 155 . . 29 LYS HE2 . 18160 1 208 . 1 1 29 29 LYS HE3 H 1 3.002 0.001 . 1 . 156 . . 29 LYS HE3 . 18160 1 209 . 1 1 30 30 HIS H H 1 7.939 0.002 . 1 . 124 . . 30 HIS H . 18160 1 210 . 1 1 30 30 HIS HA H 1 4.465 0.001 . 1 . 125 . . 30 HIS HA . 18160 1 211 . 1 1 30 30 HIS HB2 H 1 3.073 0.002 . 2 . 127 . . 30 HIS HB2 . 18160 1 212 . 1 1 30 30 HIS HB3 H 1 3.230 0.006 . 2 . 126 . . 30 HIS HB3 . 18160 1 213 . 1 1 30 30 HIS HD2 H 1 7.171 0.001 . 1 . 237 . . 30 HIS HD2 . 18160 1 214 . 1 1 30 30 HIS HE1 H 1 8.381 0.001 . 1 . 238 . . 30 HIS HE1 . 18160 1 stop_ save_