data_50934 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50934 _Entry.Title ; Assignment of HPr48, an N-terminal fragment of the disordered histidine phosphocarrier protein HPr ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-06 _Entry.Accession_date 2021-05-06 _Entry.Last_release_date 2021-05-06 _Entry.Original_release_date 2021-05-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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.ORCID _Entry_author.Entry_ID 1 'Jose Luis' Neira . . . 0000-0002-4933-0428 50934 2 Martina Palomino-Schatzlein . . . 0000-0003-3576-5938 50934 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Instituto de Biologia Molecular y Celular, Universidad Miguel Hernandez' . 50934 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50934 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 90 50934 '15N chemical shifts' 45 50934 '1H chemical shifts' 278 50934 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 . . 2021-11-09 2021-05-06 update BMRB 'update entry citation' 50934 1 . . 2021-09-17 2021-05-06 original author 'original release' 50934 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50934 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34537288 _Citation.DOI 10.1016/j.bbagen.2021.130015 _Citation.Full_citation . _Citation.Title ; An N-terminal half fragment of the histidine phosphocarrier protein, HPr, is disordered but binds to HPr partners and shows antibacterial properties ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta Gen. Subj.' _Citation.Journal_name_full 'Biochimica et biophysica acta. General subjects' _Citation.Journal_volume 1865 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1872-8006 _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 130015 _Citation.Page_last 130015 _Citation.Year 2021 _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 'Jose Luis' Neira . . . . 50934 1 2 Martina Palomino-Schatzlein . . . . 50934 1 3 Estefania Hurtado-Gomez . . . . 50934 1 4 'Maria G.' Ortore . . . . 50934 1 5 Alberto Falco . . . . 50934 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50934 _Assembly.ID 1 _Assembly.Name HPr48 _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 no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 HPr48 1 $entity_1 . . yes native no no . . . 50934 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50934 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LAERRVNVGWAEGLHARPAS IFVRAATATGVPVTIAKADG SPVNAASX ; _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 48 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details Homoserine _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 . LEU . 50934 1 2 . ALA . 50934 1 3 . GLU . 50934 1 4 . ARG . 50934 1 5 . ARG . 50934 1 6 . VAL . 50934 1 7 . ASN . 50934 1 8 . VAL . 50934 1 9 . GLY . 50934 1 10 . TRP . 50934 1 11 . ALA . 50934 1 12 . GLU . 50934 1 13 . GLY . 50934 1 14 . LEU . 50934 1 15 . HIS . 50934 1 16 . ALA . 50934 1 17 . ARG . 50934 1 18 . PRO . 50934 1 19 . ALA . 50934 1 20 . SER . 50934 1 21 . ILE . 50934 1 22 . PHE . 50934 1 23 . VAL . 50934 1 24 . ARG . 50934 1 25 . ALA . 50934 1 26 . ALA . 50934 1 27 . THR . 50934 1 28 . ALA . 50934 1 29 . THR . 50934 1 30 . GLY . 50934 1 31 . VAL . 50934 1 32 . PRO . 50934 1 33 . VAL . 50934 1 34 . THR . 50934 1 35 . ILE . 50934 1 36 . ALA . 50934 1 37 . LYS . 50934 1 38 . ALA . 50934 1 39 . ASP . 50934 1 40 . GLY . 50934 1 41 . SER . 50934 1 42 . PRO . 50934 1 43 . VAL . 50934 1 44 . ASN . 50934 1 45 . ALA . 50934 1 46 . ALA . 50934 1 47 . SER . 50934 1 48 . HSE . 50934 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 . LEU 1 1 50934 1 . ALA 2 2 50934 1 . GLU 3 3 50934 1 . ARG 4 4 50934 1 . ARG 5 5 50934 1 . VAL 6 6 50934 1 . ASN 7 7 50934 1 . VAL 8 8 50934 1 . GLY 9 9 50934 1 . TRP 10 10 50934 1 . ALA 11 11 50934 1 . GLU 12 12 50934 1 . GLY 13 13 50934 1 . LEU 14 14 50934 1 . HIS 15 15 50934 1 . ALA 16 16 50934 1 . ARG 17 17 50934 1 . PRO 18 18 50934 1 . ALA 19 19 50934 1 . SER 20 20 50934 1 . ILE 21 21 50934 1 . PHE 22 22 50934 1 . VAL 23 23 50934 1 . ARG 24 24 50934 1 . ALA 25 25 50934 1 . ALA 26 26 50934 1 . THR 27 27 50934 1 . ALA 28 28 50934 1 . THR 29 29 50934 1 . GLY 30 30 50934 1 . VAL 31 31 50934 1 . PRO 32 32 50934 1 . VAL 33 33 50934 1 . THR 34 34 50934 1 . ILE 35 35 50934 1 . ALA 36 36 50934 1 . LYS 37 37 50934 1 . ALA 38 38 50934 1 . ASP 39 39 50934 1 . GLY 40 40 50934 1 . SER 41 41 50934 1 . PRO 42 42 50934 1 . VAL 43 43 50934 1 . ASN 44 44 50934 1 . ALA 45 45 50934 1 . ALA 46 46 50934 1 . SER 47 47 50934 1 . HSE 48 48 50934 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50934 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli C41 . . . . . . . . . . . . 50934 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50934 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pet15b . . . 50934 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HSE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HSE _Chem_comp.Entry_ID 50934 _Chem_comp.ID HSE _Chem_comp.Provenance PDB _Chem_comp.Name L-HOMOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HSE _Chem_comp.PDB_code HSE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code HSE _Chem_comp.Number_atoms_all 17 _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/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _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 H9 N O3' _Chem_comp.Formula_weight 119.119 _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 1EBU _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(CO)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 50934 HSE C(CO)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50934 HSE InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 InChI InChI 1.03 50934 HSE N[C@@H](CCO)C(O)=O SMILES_CANONICAL CACTVS 3.341 50934 HSE N[CH](CCO)C(O)=O SMILES CACTVS 3.341 50934 HSE O=C(O)C(N)CCO SMILES ACDLabs 10.04 50934 HSE UKAUYVFTDYCKQA-VKHMYHEASA-N InChIKey InChI 1.03 50934 HSE 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-amino-4-hydroxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50934 HSE L-homoserine 'SYSTEMATIC NAME' ACDLabs 10.04 50934 HSE 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 NA NA NA NA . N . . N 0 . . . 1 N N . . . . 38.590 . 23.620 . 61.202 . 1.734 0.369 0.174 1 . 50934 HSE C1 C1 C1 C1 . C . . S 0 . . . 1 N N . . . . 39.987 . 23.730 . 61.744 . 0.278 0.519 0.296 2 . 50934 HSE C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 39.848 . 23.878 . 63.264 . -0.174 -0.032 1.623 3 . 50934 HSE C3 C3 C3 C3 . C . . N 0 . . . 1 N N . . . . 40.654 . 24.925 . 61.000 . -0.410 -0.246 -0.835 4 . 50934 HSE O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 40.876 . 23.981 . 63.977 . 0.434 -0.939 2.139 5 . 50934 HSE O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 38.651 . 23.875 . 63.662 . -1.252 0.484 2.233 6 . 50934 HSE C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 42.098 . 25.192 . 61.412 . 0.048 0.314 -2.183 7 . 50934 HSE O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 42.680 . 26.296 . 60.710 . -0.594 -0.400 -3.240 8 . 50934 HSE HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 38.682 . 23.521 . 60.191 . 1.977 0.653 -0.763 9 . 50934 HSE HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 37.985 . 24.393 . 61.480 . 1.930 -0.618 0.237 10 . 50934 HSE H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 40.647 . 22.848 . 61.573 . 0.015 1.575 0.233 11 . 50934 HSE H31 H31 H31 1H3 . H . . N 0 . . . 1 N N . . . . 40.583 . 24.785 . 59.896 . -0.147 -1.302 -0.772 12 . 50934 HSE H32 H32 H32 2H3 . H . . N 0 . . . 1 N N . . . . 40.038 . 25.847 . 61.114 . -1.490 -0.134 -0.744 13 . 50934 HSE HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N N . . . . 38.564 . 23.966 . 64.603 . -1.542 0.130 3.084 14 . 50934 HSE H41 H41 H41 1H4 . H . . N 0 . . . 1 N N . . . . 42.179 . 25.332 . 62.515 . -0.214 1.370 -2.246 15 . 50934 HSE H42 H42 H42 2H4 . H . . N 0 . . . 1 N N . . . . 42.721 . 24.274 . 61.300 . 1.129 0.202 -2.273 16 . 50934 HSE HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N N . . . . 43.579 . 26.462 . 60.966 . -0.278 -0.017 -4.069 17 . 50934 HSE 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 NA C1 N N 1 . 50934 HSE 2 . SING NA HN1 N N 2 . 50934 HSE 3 . SING NA HN2 N N 3 . 50934 HSE 4 . SING C1 C2 N N 4 . 50934 HSE 5 . SING C1 C3 N N 5 . 50934 HSE 6 . SING C1 H1 N N 6 . 50934 HSE 7 . DOUB C2 O1 N N 7 . 50934 HSE 8 . SING C2 O2 N N 8 . 50934 HSE 9 . SING C3 C4 N N 9 . 50934 HSE 10 . SING C3 H31 N N 10 . 50934 HSE 11 . SING C3 H32 N N 11 . 50934 HSE 12 . SING O2 HO2 N N 12 . 50934 HSE 13 . SING C4 O3 N N 13 . 50934 HSE 14 . SING C4 H41 N N 14 . 50934 HSE 15 . SING C4 H42 N N 15 . 50934 HSE 16 . SING O3 HO3 N N 16 . 50934 HSE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50934 _Sample.ID 1 _Sample.Name HPR48 _Sample.Type solution _Sample.Sub_type . _Sample.Details '490 uM HPr48 in 0.5 M Urea, 50 mM Tris, pH 7.0 and 2 % NaN3.' _Sample.Aggregate_sample_number 1 _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 HPr48 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 490 . . uM . . . . 50934 1 2 urea 'natural abundance' . . . . . . 0.5 . . M . . . . 50934 1 3 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 50934 1 4 'sodium azide' 'natural abundance' . . . . . . 2 . . % . . . . 50934 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 50934 _Sample_condition_list.ID 1 _Sample_condition_list.Name HPR48 _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' 0.05 . M 50934 1 pH 7 . pH 50934 1 pressure 1 . atm 50934 1 temperature 283 . K 50934 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50934 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50934 1 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 50934 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600 MHz Spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50934 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50934 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50934 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50934 1 4 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50934 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50934 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50934 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 50934 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name HPR48 _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 C 13 TSP 'methyl protons' . . . . ppm 0 internal direct . . . . . . 50934 1 H 1 TSP 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 50934 1 N 15 TSP 'methyl protons' . . . . ppm 0 internal direct . . . . . . 50934 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 50934 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name HPr48 _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 1H-15N HSQC' . . . 50934 1 2 '3D HNCACB' . . . 50934 1 3 '3D HNCA' . . . 50934 1 4 '3D H(CCO)NH' . . . 50934 1 5 '3D 1H-15N NOESY' . . . 50934 1 6 '3D 1H-15N TOCSY' . . . 50934 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50934 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 1 1 LEU H H 1 8.39 0.01 . 1 . . . . . 1 LEU H . 50934 1 2 . 1 . 1 1 1 LEU HA H 1 4.27 0.01 . 1 . . . . . 1 LEU HA . 50934 1 3 . 1 . 1 1 1 LEU HB2 H 1 1.55 0.01 . 2 . . . . . 1 LEU HB2 . 50934 1 4 . 1 . 1 1 1 LEU HB3 H 1 1.55 0.01 . 2 . . . . . 1 LEU HB3 . 50934 1 5 . 1 . 1 1 1 LEU HG H 1 1.53 0.01 . 1 . . . . . 1 LEU HG . 50934 1 6 . 1 . 1 1 1 LEU HD11 H 1 0.92 0.01 . 2 . . . . . 1 LEU MD1 . 50934 1 7 . 1 . 1 1 1 LEU HD12 H 1 0.92 0.01 . 2 . . . . . 1 LEU MD1 . 50934 1 8 . 1 . 1 1 1 LEU HD13 H 1 0.92 0.01 . 2 . . . . . 1 LEU MD1 . 50934 1 9 . 1 . 1 1 1 LEU HD21 H 1 0.92 0.01 . 2 . . . . . 1 LEU MD2 . 50934 1 10 . 1 . 1 1 1 LEU HD22 H 1 0.92 0.01 . 2 . . . . . 1 LEU MD2 . 50934 1 11 . 1 . 1 1 1 LEU HD23 H 1 0.92 0.01 . 2 . . . . . 1 LEU MD2 . 50934 1 12 . 1 . 1 1 1 LEU CA C 13 55.35 0.01 . 1 . . . . . 1 LEU CA . 50934 1 13 . 1 . 1 1 1 LEU CB C 13 41.72 0.01 . 1 . . . . . 1 LEU CB . 50934 1 14 . 1 . 1 1 1 LEU N N 15 124.04 0.01 . 1 . . . . . 1 LEU N . 50934 1 15 . 1 . 1 2 2 ALA H H 1 8.47 0.01 . 1 . . . . . 2 ALA H . 50934 1 16 . 1 . 1 2 2 ALA HA H 1 4.23 0.01 . 1 . . . . . 2 ALA HA . 50934 1 17 . 1 . 1 2 2 ALA HB1 H 1 1.41 0.01 . 1 . . . . . 2 ALA HB . 50934 1 18 . 1 . 1 2 2 ALA HB2 H 1 1.41 0.01 . 1 . . . . . 2 ALA HB . 50934 1 19 . 1 . 1 2 2 ALA HB3 H 1 1.41 0.01 . 1 . . . . . 2 ALA HB . 50934 1 20 . 1 . 1 2 2 ALA CA C 13 52.63 0.01 . 1 . . . . . 2 ALA CA . 50934 1 21 . 1 . 1 2 2 ALA CB C 13 19.05 0.01 . 1 . . . . . 2 ALA CB . 50934 1 22 . 1 . 1 2 2 ALA N N 15 125.05 0.01 . 1 . . . . . 2 ALA N . 50934 1 23 . 1 . 1 3 3 GLU H H 1 8.25 0.01 . 1 . . . . . 3 GLU H . 50934 1 24 . 1 . 1 3 3 GLU HA H 1 4.09 0.01 . 1 . . . . . 3 GLU HA . 50934 1 25 . 1 . 1 3 3 GLU HB2 H 1 1.94 0.01 . 2 . . . . . 3 GLU HB2 . 50934 1 26 . 1 . 1 3 3 GLU HB3 H 1 1.94 0.01 . 2 . . . . . 3 GLU HB3 . 50934 1 27 . 1 . 1 3 3 GLU HG2 H 1 2.29 0.01 . 2 . . . . . 3 GLU HG2 . 50934 1 28 . 1 . 1 3 3 GLU HG3 H 1 2.29 0.01 . 2 . . . . . 3 GLU HG3 . 50934 1 29 . 1 . 1 3 3 GLU CA C 13 57.13 0.01 . 1 . . . . . 3 GLU CA . 50934 1 30 . 1 . 1 3 3 GLU CB C 13 29.84 0.01 . 1 . . . . . 3 GLU CB . 50934 1 31 . 1 . 1 3 3 GLU N N 15 119.85 0.01 . 1 . . . . . 3 GLU N . 50934 1 32 . 1 . 1 4 4 ARG H H 1 8.50 0.01 . 1 . . . . . 4 ARG H . 50934 1 33 . 1 . 1 4 4 ARG HA H 1 4.30 0.01 . 1 . . . . . 4 ARG HA . 50934 1 34 . 1 . 1 4 4 ARG HB2 H 1 1.89 0.01 . 2 . . . . . 4 ARG HB2 . 50934 1 35 . 1 . 1 4 4 ARG HB3 H 1 1.89 0.01 . 2 . . . . . 4 ARG HB3 . 50934 1 36 . 1 . 1 4 4 ARG HG2 H 1 1.69 0.01 . 2 . . . . . 4 ARG HG2 . 50934 1 37 . 1 . 1 4 4 ARG HG3 H 1 1.69 0.01 . 2 . . . . . 4 ARG HG3 . 50934 1 38 . 1 . 1 4 4 ARG HD2 H 1 3.19 0.01 . 2 . . . . . 4 ARG HD2 . 50934 1 39 . 1 . 1 4 4 ARG HD3 H 1 3.19 0.01 . 2 . . . . . 4 ARG HD3 . 50934 1 40 . 1 . 1 4 4 ARG CA C 13 56.11 0.01 . 1 . . . . . 4 ARG CA . 50934 1 41 . 1 . 1 4 4 ARG CB C 13 30.45 0.01 . 1 . . . . . 4 ARG CB . 50934 1 42 . 1 . 1 4 4 ARG N N 15 122.92 0.01 . 1 . . . . . 4 ARG N . 50934 1 43 . 1 . 1 5 5 ARG H H 1 8.58 0.01 . 1 . . . . . 5 ARG H . 50934 1 44 . 1 . 1 5 5 ARG HA H 1 4.34 0.01 . 1 . . . . . 5 ARG HA . 50934 1 45 . 1 . 1 5 5 ARG HB2 H 1 1.81 0.01 . 2 . . . . . 5 ARG HB2 . 50934 1 46 . 1 . 1 5 5 ARG HB3 H 1 1.81 0.01 . 2 . . . . . 5 ARG HB3 . 50934 1 47 . 1 . 1 5 5 ARG HG2 H 1 1.66 0.01 . 2 . . . . . 5 ARG HG2 . 50934 1 48 . 1 . 1 5 5 ARG HG3 H 1 1.66 0.01 . 2 . . . . . 5 ARG HG3 . 50934 1 49 . 1 . 1 5 5 ARG HD2 H 1 3.19 0.01 . 2 . . . . . 5 ARG HD2 . 50934 1 50 . 1 . 1 5 5 ARG HD3 H 1 3.19 0.01 . 2 . . . . . 5 ARG HD3 . 50934 1 51 . 1 . 1 5 5 ARG CA C 13 56.11 0.01 . 1 . . . . . 5 ARG CA . 50934 1 52 . 1 . 1 5 5 ARG CB C 13 30.71 0.01 . 1 . . . . . 5 ARG CB . 50934 1 53 . 1 . 1 5 5 ARG N N 15 123.51 0.01 . 1 . . . . . 5 ARG N . 50934 1 54 . 1 . 1 6 6 VAL H H 1 8.37 0.01 . 1 . . . . . 6 VAL H . 50934 1 55 . 1 . 1 6 6 VAL HA H 1 4.09 0.01 . 1 . . . . . 6 VAL HA . 50934 1 56 . 1 . 1 6 6 VAL HB H 1 2.08 0.01 . 1 . . . . . 6 VAL HB . 50934 1 57 . 1 . 1 6 6 VAL HG11 H 1 0.89 0.01 . 2 . . . . . 6 VAL HG1 . 50934 1 58 . 1 . 1 6 6 VAL HG12 H 1 0.89 0.01 . 2 . . . . . 6 VAL HG1 . 50934 1 59 . 1 . 1 6 6 VAL HG13 H 1 0.89 0.01 . 2 . . . . . 6 VAL HG1 . 50934 1 60 . 1 . 1 6 6 VAL HG21 H 1 0.89 0.01 . 2 . . . . . 6 VAL HG2 . 50934 1 61 . 1 . 1 6 6 VAL HG22 H 1 0.89 0.01 . 2 . . . . . 6 VAL HG2 . 50934 1 62 . 1 . 1 6 6 VAL HG23 H 1 0.89 0.01 . 2 . . . . . 6 VAL HG2 . 50934 1 63 . 1 . 1 6 6 VAL CA C 13 62.28 0.01 . 1 . . . . . 6 VAL CA . 50934 1 64 . 1 . 1 6 6 VAL CB C 13 32.75 0.01 . 1 . . . . . 6 VAL CB . 50934 1 65 . 1 . 1 6 6 VAL N N 15 121.46 0.01 . 1 . . . . . 6 VAL N . 50934 1 66 . 1 . 1 7 7 ASN H H 1 8.67 0.01 . 1 . . . . . 7 ASN H . 50934 1 67 . 1 . 1 7 7 ASN HA H 1 4.68 0.01 . 1 . . . . . 7 ASN HA . 50934 1 68 . 1 . 1 7 7 ASN HB2 H 1 2.74 0.01 . 2 . . . . . 7 ASN HB2 . 50934 1 69 . 1 . 1 7 7 ASN HB3 H 1 2.74 0.01 . 2 . . . . . 7 ASN HB3 . 50934 1 70 . 1 . 1 7 7 ASN CA C 13 53.07 0.01 . 1 . . . . . 7 ASN CA . 50934 1 71 . 1 . 1 7 7 ASN CB C 13 38.65 0.01 . 1 . . . . . 7 ASN CB . 50934 1 72 . 1 . 1 7 7 ASN N N 15 122.91 0.01 . 1 . . . . . 7 ASN N . 50934 1 73 . 1 . 1 8 8 VAL H H 1 8.31 0.01 . 1 . . . . . 8 VAL H . 50934 1 74 . 1 . 1 8 8 VAL HA H 1 4.13 0.01 . 1 . . . . . 8 VAL HA . 50934 1 75 . 1 . 1 8 8 VAL HB H 1 2.09 0.01 . 1 . . . . . 8 VAL HB . 50934 1 76 . 1 . 1 8 8 VAL HG11 H 1 0.89 0.01 . 2 . . . . . 8 VAL HG1 . 50934 1 77 . 1 . 1 8 8 VAL HG12 H 1 0.89 0.01 . 2 . . . . . 8 VAL HG1 . 50934 1 78 . 1 . 1 8 8 VAL HG13 H 1 0.89 0.01 . 2 . . . . . 8 VAL HG1 . 50934 1 79 . 1 . 1 8 8 VAL HG21 H 1 0.89 0.01 . 2 . . . . . 8 VAL HG2 . 50934 1 80 . 1 . 1 8 8 VAL HG22 H 1 0.89 0.01 . 2 . . . . . 8 VAL HG2 . 50934 1 81 . 1 . 1 8 8 VAL HG23 H 1 0.89 0.01 . 2 . . . . . 8 VAL HG2 . 50934 1 82 . 1 . 1 8 8 VAL CA C 13 62.73 0.01 . 1 . . . . . 8 VAL CA . 50934 1 83 . 1 . 1 8 8 VAL CB C 13 32.35 0.01 . 1 . . . . . 8 VAL CB . 50934 1 84 . 1 . 1 8 8 VAL N N 15 120.86 0.01 . 1 . . . . . 8 VAL N . 50934 1 85 . 1 . 1 9 9 GLY H H 1 8.64 0.01 . 1 . . . . . 9 GLY H . 50934 1 86 . 1 . 1 9 9 GLY HA2 H 1 3.99 0.01 . 2 . . . . . 9 GLY HA2 . 50934 1 87 . 1 . 1 9 9 GLY CA C 13 45.26 0.01 . 1 . . . . . 9 GLY CA . 50934 1 88 . 1 . 1 9 9 GLY N N 15 112.38 0.01 . 1 . . . . . 9 GLY N . 50934 1 89 . 1 . 1 10 10 TRP H H 1 8.14 0.01 . 1 . . . . . 10 TRP H . 50934 1 90 . 1 . 1 10 10 TRP HA H 1 4.54 0.01 . 1 . . . . . 10 TRP HA . 50934 1 91 . 1 . 1 10 10 TRP HB2 H 1 3.26 0.01 . 2 . . . . . 10 TRP HB2 . 50934 1 92 . 1 . 1 10 10 TRP HB3 H 1 3.26 0.01 . 2 . . . . . 10 TRP HB3 . 50934 1 93 . 1 . 1 10 10 TRP HD1 H 1 7.28 0.01 . 1 . . . . . 10 TRP HD1 . 50934 1 94 . 1 . 1 10 10 TRP HE1 H 1 10.24 0.01 . 1 . . . . . 10 TRP HE1 . 50934 1 95 . 1 . 1 10 10 TRP HE3 H 1 7.61 0.01 . 1 . . . . . 10 TRP HE3 . 50934 1 96 . 1 . 1 10 10 TRP HZ2 H 1 7.48 0.01 . 1 . . . . . 10 TRP HZ2 . 50934 1 97 . 1 . 1 10 10 TRP CA C 13 58.05 0.01 . 1 . . . . . 10 TRP CA . 50934 1 98 . 1 . 1 10 10 TRP CB C 13 29.15 0.01 . 1 . . . . . 10 TRP CB . 50934 1 99 . 1 . 1 10 10 TRP N N 15 121.57 0.01 . 1 . . . . . 10 TRP N . 50934 1 100 . 1 . 1 10 10 TRP NE1 N 15 129.66 0.01 . 1 . . . . . 10 TRP NE1 . 50934 1 101 . 1 . 1 11 11 ALA H H 1 8.21 0.01 . 1 . . . . . 11 ALA H . 50934 1 102 . 1 . 1 11 11 ALA HA H 1 4.13 0.01 . 1 . . . . . 11 ALA HA . 50934 1 103 . 1 . 1 11 11 ALA HB1 H 1 1.16 0.01 . 1 . . . . . 11 ALA MB . 50934 1 104 . 1 . 1 11 11 ALA HB2 H 1 1.16 0.01 . 1 . . . . . 11 ALA MB . 50934 1 105 . 1 . 1 11 11 ALA HB3 H 1 1.16 0.01 . 1 . . . . . 11 ALA MB . 50934 1 106 . 1 . 1 11 11 ALA CA C 13 52.55 0.01 . 1 . . . . . 11 ALA CA . 50934 1 107 . 1 . 1 11 11 ALA CB C 13 19.25 0.01 . 1 . . . . . 11 ALA CB . 50934 1 108 . 1 . 1 11 11 ALA N N 15 125.65 0.01 . 1 . . . . . 11 ALA N . 50934 1 109 . 1 . 1 12 12 GLU H H 1 8.45 0.01 . 1 . . . . . 12 GLU H . 50934 1 110 . 1 . 1 12 12 GLU HA H 1 4.13 0.01 . 1 . . . . . 12 GLU HA . 50934 1 111 . 1 . 1 12 12 GLU HB2 H 1 1.95 0.01 . 2 . . . . . 12 GLU HB2 . 50934 1 112 . 1 . 1 12 12 GLU HB3 H 1 1.95 0.01 . 2 . . . . . 12 GLU HB3 . 50934 1 113 . 1 . 1 12 12 GLU HG2 H 1 2.27 0.01 . 2 . . . . . 12 GLU HG2 . 50934 1 114 . 1 . 1 12 12 GLU HG3 H 1 2.27 0.01 . 2 . . . . . 12 GLU HG3 . 50934 1 115 . 1 . 1 12 12 GLU CA C 13 56.71 0.01 . 1 . . . . . 12 GLU CA . 50934 1 116 . 1 . 1 12 12 GLU CB C 13 30.05 0.01 . 1 . . . . . 12 GLU CB . 50934 1 117 . 1 . 1 12 12 GLU N N 15 120.51 0.01 . 1 . . . . . 12 GLU N . 50934 1 118 . 1 . 1 13 13 GLY H H 1 8.43 0.01 . 1 . . . . . 13 GLY H . 50934 1 119 . 1 . 1 13 13 GLY HA2 H 1 3.92 0.01 . 2 . . . . . 13 GLY HA2 . 50934 1 120 . 1 . 1 13 13 GLY CA C 13 45.26 0.01 . 1 . . . . . 13 GLY CA . 50934 1 121 . 1 . 1 13 13 GLY N N 15 109.15 0.01 . 1 . . . . . 13 GLY N . 50934 1 122 . 1 . 1 14 14 LEU H H 1 8.09 0.01 . 1 . . . . . 14 LEU H . 50934 1 123 . 1 . 1 14 14 LEU HA H 1 4.23 0.01 . 1 . . . . . 14 LEU HA . 50934 1 124 . 1 . 1 14 14 LEU HB2 H 1 1.46 0.01 . 2 . . . . . 14 LEU HB2 . 50934 1 125 . 1 . 1 14 14 LEU HB3 H 1 1.46 0.01 . 2 . . . . . 14 LEU HB3 . 50934 1 126 . 1 . 1 14 14 LEU HG H 1 1.55 0.01 . 1 . . . . . 14 LEU HG . 50934 1 127 . 1 . 1 14 14 LEU HD11 H 1 0.96 0.01 . 2 . . . . . 14 LEU MD1 . 50934 1 128 . 1 . 1 14 14 LEU HD12 H 1 0.96 0.01 . 2 . . . . . 14 LEU MD1 . 50934 1 129 . 1 . 1 14 14 LEU HD13 H 1 0.96 0.01 . 2 . . . . . 14 LEU MD1 . 50934 1 130 . 1 . 1 14 14 LEU HD21 H 1 0.96 0.01 . 2 . . . . . 14 LEU MD2 . 50934 1 131 . 1 . 1 14 14 LEU HD22 H 1 0.96 0.01 . 2 . . . . . 14 LEU MD2 . 50934 1 132 . 1 . 1 14 14 LEU HD23 H 1 0.96 0.01 . 2 . . . . . 14 LEU MD2 . 50934 1 133 . 1 . 1 14 14 LEU CA C 13 55.44 0.01 . 1 . . . . . 14 LEU CA . 50934 1 134 . 1 . 1 14 14 LEU CB C 13 41.72 0.01 . 1 . . . . . 14 LEU CB . 50934 1 135 . 1 . 1 14 14 LEU N N 15 121.27 0.01 . 1 . . . . . 14 LEU N . 50934 1 136 . 1 . 1 15 15 HIS H H 1 8.41 0.01 . 1 . . . . . 15 HIS H . 50934 1 137 . 1 . 1 15 15 HIS HA H 1 4.68 0.01 . 1 . . . . . 15 HIS HA . 50934 1 138 . 1 . 1 15 15 HIS HB2 H 1 3.12 0.01 . 2 . . . . . 15 HIS HB2 . 50934 1 139 . 1 . 1 15 15 HIS HB3 H 1 3.12 0.01 . 2 . . . . . 15 HIS HB3 . 50934 1 140 . 1 . 1 15 15 HIS HD2 H 1 7.03 0.01 . 1 . . . . . 15 HIS HE1 . 50934 1 141 . 1 . 1 15 15 HIS CA C 13 55.44 0.01 . 1 . . . . . 15 HIS CA . 50934 1 142 . 1 . 1 15 15 HIS CB C 13 30.05 0.01 . 1 . . . . . 15 HIS CB . 50934 1 143 . 1 . 1 15 15 HIS N N 15 118.97 0.01 . 1 . . . . . 15 HIS N . 50934 1 144 . 1 . 1 16 16 ALA H H 1 8.28 0.01 . 1 . . . . . 16 ALA H . 50934 1 145 . 1 . 1 16 16 ALA HA H 1 4.27 0.01 . 1 . . . . . 16 ALA HA . 50934 1 146 . 1 . 1 16 16 ALA HB1 H 1 1.35 0.01 . 1 . . . . . 16 ALA HB . 50934 1 147 . 1 . 1 16 16 ALA HB2 H 1 1.35 0.01 . 1 . . . . . 16 ALA HB . 50934 1 148 . 1 . 1 16 16 ALA HB3 H 1 1.35 0.01 . 1 . . . . . 16 ALA HB . 50934 1 149 . 1 . 1 16 16 ALA CA C 13 52.32 0.01 . 1 . . . . . 16 ALA CA . 50934 1 150 . 1 . 1 16 16 ALA CB C 13 18.75 0.01 . 1 . . . . . 16 ALA CB . 50934 1 151 . 1 . 1 16 16 ALA N N 15 124.77 0.01 . 1 . . . . . 16 ALA N . 50934 1 152 . 1 . 1 17 17 ARG H H 1 8.53 0.01 . 1 . . . . . 17 ARG H . 50934 1 153 . 1 . 1 17 17 ARG HA H 1 4.58 0.01 . 1 . . . . . 17 ARG HA . 50934 1 154 . 1 . 1 17 17 ARG HB2 H 1 1.83 0.01 . 2 . . . . . 17 ARG HB2 . 50934 1 155 . 1 . 1 17 17 ARG HB3 H 1 1.83 0.01 . 2 . . . . . 17 ARG HB3 . 50934 1 156 . 1 . 1 17 17 ARG HG2 H 1 1.66 0.01 . 2 . . . . . 17 ARG HG2 . 50934 1 157 . 1 . 1 17 17 ARG HG3 H 1 1.66 0.01 . 2 . . . . . 17 ARG HG3 . 50934 1 158 . 1 . 1 17 17 ARG HD2 H 1 3.18 0.01 . 2 . . . . . 17 ARG HD2 . 50934 1 159 . 1 . 1 17 17 ARG HD3 H 1 3.18 0.01 . 2 . . . . . 17 ARG HD3 . 50934 1 160 . 1 . 1 17 17 ARG CA C 13 53.96 0.01 . 1 . . . . . 17 ARG CA . 50934 1 161 . 1 . 1 17 17 ARG CB C 13 30.15 0.01 . 1 . . . . . 17 ARG CB . 50934 1 162 . 1 . 1 17 17 ARG N N 15 122.09 0.01 . 1 . . . . . 17 ARG N . 50934 1 163 . 1 . 1 18 18 PRO HA H 1 4.43 0.01 . 1 . . . . . 18 PRO HA . 50934 1 164 . 1 . 1 18 18 PRO HB2 H 1 1.95 0.01 . 2 . . . . . 18 PRO HB2 . 50934 1 165 . 1 . 1 18 18 PRO HB3 H 1 1.95 0.01 . 2 . . . . . 18 PRO HB3 . 50934 1 166 . 1 . 1 18 18 PRO HG2 H 1 2.38 0.01 . 2 . . . . . 18 PRO HG2 . 50934 1 167 . 1 . 1 18 18 PRO HG3 H 1 2.38 0.01 . 2 . . . . . 18 PRO HG3 . 50934 1 168 . 1 . 1 18 18 PRO HD2 H 1 3.86 0.01 . 2 . . . . . 18 PRO HD2 . 50934 1 169 . 1 . 1 18 18 PRO HD3 H 1 3.86 0.01 . 2 . . . . . 18 PRO HD3 . 50934 1 170 . 1 . 1 18 18 PRO CA C 13 63.03 0.01 . 1 . . . . . 18 PRO CA . 50934 1 171 . 1 . 1 18 18 PRO CB C 13 31.82 0.01 . 1 . . . . . 18 PRO CB . 50934 1 172 . 1 . 1 19 19 ALA H H 1 8.64 0.01 . 1 . . . . . 19 ALA H . 50934 1 173 . 1 . 1 19 19 ALA HA H 1 4.30 0.01 . 1 . . . . . 19 ALA HA . 50934 1 174 . 1 . 1 19 19 ALA HB1 H 1 1.46 0.01 . 1 . . . . . 19 ALA HB . 50934 1 175 . 1 . 1 19 19 ALA HB2 H 1 1.46 0.01 . 1 . . . . . 19 ALA HB . 50934 1 176 . 1 . 1 19 19 ALA HB3 H 1 1.46 0.01 . 1 . . . . . 19 ALA HB . 50934 1 177 . 1 . 1 19 19 ALA CA C 13 52.55 0.01 . 1 . . . . . 19 ALA CA . 50934 1 178 . 1 . 1 19 19 ALA CB C 13 19.05 0.01 . 1 . . . . . 19 ALA CB . 50934 1 179 . 1 . 1 19 19 ALA N N 15 124.69 0.01 . 1 . . . . . 19 ALA N . 50934 1 180 . 1 . 1 20 20 SER H H 1 8.33 0.01 . 1 . . . . . 20 SER H . 50934 1 181 . 1 . 1 20 20 SER HA H 1 4.41 0.01 . 1 . . . . . 20 SER HA . 50934 1 182 . 1 . 1 20 20 SER HB2 H 1 3.92 0.01 . 2 . . . . . 20 SER HB2 . 50934 1 183 . 1 . 1 20 20 SER HB3 H 1 3.92 0.01 . 2 . . . . . 20 SER HB3 . 50934 1 184 . 1 . 1 20 20 SER CA C 13 58.27 0.01 . 1 . . . . . 20 SER CA . 50934 1 185 . 1 . 1 20 20 SER CB C 13 63.64 0.01 . 1 . . . . . 20 SER CB . 50934 1 186 . 1 . 1 20 20 SER N N 15 114.76 0.01 . 1 . . . . . 20 SER N . 50934 1 187 . 1 . 1 21 21 ILE H H 1 8.21 0.01 . 1 . . . . . 21 ILE H . 50934 1 188 . 1 . 1 21 21 ILE HA H 1 4.20 0.01 . 1 . . . . . 21 ILE HA . 50934 1 189 . 1 . 1 21 21 ILE HB H 1 1.80 0.01 . 1 . . . . . 21 ILE HB . 50934 1 190 . 1 . 1 21 21 ILE HG12 H 1 1.29 0.01 . 2 . . . . . 21 ILE HG12 . 50934 1 191 . 1 . 1 21 21 ILE HG21 H 1 0.83 0.01 . 1 . . . . . 21 ILE HG2 . 50934 1 192 . 1 . 1 21 21 ILE HG22 H 1 0.83 0.01 . 1 . . . . . 21 ILE HG2 . 50934 1 193 . 1 . 1 21 21 ILE HG23 H 1 0.83 0.01 . 1 . . . . . 21 ILE HG2 . 50934 1 194 . 1 . 1 21 21 ILE HD11 H 1 0.83 0.01 . 1 . . . . . 21 ILE HD1 . 50934 1 195 . 1 . 1 21 21 ILE HD12 H 1 0.83 0.01 . 1 . . . . . 21 ILE HD1 . 50934 1 196 . 1 . 1 21 21 ILE HD13 H 1 0.83 0.01 . 1 . . . . . 21 ILE HD1 . 50934 1 197 . 1 . 1 21 21 ILE CA C 13 61.24 0.01 . 1 . . . . . 21 ILE CA . 50934 1 198 . 1 . 1 21 21 ILE CB C 13 38.61 0.01 . 1 . . . . . 21 ILE CB . 50934 1 199 . 1 . 1 21 21 ILE N N 15 122.12 0.01 . 1 . . . . . 21 ILE N . 50934 1 200 . 1 . 1 22 22 PHE H H 1 8.43 0.01 . 1 . . . . . 22 PHE H . 50934 1 201 . 1 . 1 22 22 PHE HA H 1 4.62 0.01 . 1 . . . . . 22 PHE HA . 50934 1 202 . 1 . 1 22 22 PHE HB2 H 1 3.03 0.01 . 2 . . . . . 22 PHE HB2 . 50934 1 203 . 1 . 1 22 22 PHE HB3 H 1 3.03 0.01 . 2 . . . . . 22 PHE HB3 . 50934 1 204 . 1 . 1 22 22 PHE HD1 H 1 7.27 0.01 . 3 . . . . . 22 PHE HD1 . 50934 1 205 . 1 . 1 22 22 PHE HD2 H 1 7.27 0.01 . 3 . . . . . 22 PHE HD2 . 50934 1 206 . 1 . 1 22 22 PHE CA C 13 57.67 0.01 . 1 . . . . . 22 PHE CA . 50934 1 207 . 1 . 1 22 22 PHE CB C 13 39.53 0.01 . 1 . . . . . 22 PHE CB . 50934 1 208 . 1 . 1 22 22 PHE N N 15 124.78 0.01 . 1 . . . . . 22 PHE N . 50934 1 209 . 1 . 1 23 23 VAL H H 1 8.17 0.01 . 1 . . . . . 23 VAL H . 50934 1 210 . 1 . 1 23 23 VAL HA H 1 4.02 0.01 . 1 . . . . . 23 VAL HA . 50934 1 211 . 1 . 1 23 23 VAL HB H 1 1.94 0.01 . 1 . . . . . 23 VAL HB . 50934 1 212 . 1 . 1 23 23 VAL HG11 H 1 0.87 0.01 . 2 . . . . . 23 VAL MG1 . 50934 1 213 . 1 . 1 23 23 VAL HG12 H 1 0.87 0.01 . 2 . . . . . 23 VAL MG1 . 50934 1 214 . 1 . 1 23 23 VAL HG13 H 1 0.87 0.01 . 2 . . . . . 23 VAL MG1 . 50934 1 215 . 1 . 1 23 23 VAL CA C 13 61.61 0.01 . 1 . . . . . 23 VAL CA . 50934 1 216 . 1 . 1 23 23 VAL CB C 13 32.92 0.01 . 1 . . . . . 23 VAL CB . 50934 1 217 . 1 . 1 23 23 VAL N N 15 124.45 0.01 . 1 . . . . . 23 VAL N . 50934 1 218 . 1 . 1 24 24 ARG H H 1 8.50 0.01 . 1 . . . . . 24 ARG H . 50934 1 219 . 1 . 1 24 24 ARG HA H 1 4.25 0.01 . 1 . . . . . 24 ARG HA . 50934 1 220 . 1 . 1 24 24 ARG HB2 H 1 1.84 0.01 . 4 . . . . . 24 ARG HB2 . 50934 1 221 . 1 . 1 24 24 ARG HB3 H 1 1.84 0.01 . 4 . . . . . 24 ARG HB3 . 50934 1 222 . 1 . 1 24 24 ARG HG2 H 1 1.73 0.01 . 4 . . . . . 24 ARG HG2 . 50934 1 223 . 1 . 1 24 24 ARG HG3 H 1 1.73 0.01 . 4 . . . . . 24 ARG HG3 . 50934 1 224 . 1 . 1 24 24 ARG HD2 H 1 3.24 0.01 . 2 . . . . . 24 ARG HD2 . 50934 1 225 . 1 . 1 24 24 ARG HD3 H 1 3.24 0.01 . 2 . . . . . 24 ARG HD3 . 50934 1 226 . 1 . 1 24 24 ARG CA C 13 56.11 0.01 . 1 . . . . . 24 ARG CA . 50934 1 227 . 1 . 1 24 24 ARG CB C 13 30.51 0.01 . 1 . . . . . 24 ARG CB . 50934 1 228 . 1 . 1 24 24 ARG N N 15 126.09 0.01 . 1 . . . . . 24 ARG N . 50934 1 229 . 1 . 1 25 25 ALA H H 1 8.56 0.01 . 1 . . . . . 25 ALA H . 50934 1 230 . 1 . 1 25 25 ALA HA H 1 4.40 0.01 . 1 . . . . . 25 ALA HA . 50934 1 231 . 1 . 1 25 25 ALA HB1 H 1 1.42 0.01 . 1 . . . . . 25 ALA HB . 50934 1 232 . 1 . 1 25 25 ALA HB2 H 1 1.42 0.01 . 1 . . . . . 25 ALA HB . 50934 1 233 . 1 . 1 25 25 ALA HB3 H 1 1.42 0.01 . 1 . . . . . 25 ALA HB . 50934 1 234 . 1 . 1 25 25 ALA CA C 13 52.68 0.01 . 1 . . . . . 25 ALA CA . 50934 1 235 . 1 . 1 25 25 ALA CB C 13 19.05 0.01 . 1 . . . . . 25 ALA CB . 50934 1 236 . 1 . 1 25 25 ALA N N 15 126.55 0.01 . 1 . . . . . 25 ALA N . 50934 1 237 . 1 . 1 26 26 ALA H H 1 8.56 0.01 . 1 . . . . . 26 ALA H . 50934 1 238 . 1 . 1 26 26 ALA HA H 1 4.30 0.01 . 1 . . . . . 26 ALA HA . 50934 1 239 . 1 . 1 26 26 ALA HB1 H 1 1.40 0.01 . 1 . . . . . 26 ALA HB . 50934 1 240 . 1 . 1 26 26 ALA HB2 H 1 1.40 0.01 . 1 . . . . . 26 ALA HB . 50934 1 241 . 1 . 1 26 26 ALA HB3 H 1 1.40 0.01 . 1 . . . . . 26 ALA HB . 50934 1 242 . 1 . 1 26 26 ALA CA C 13 52.55 0.01 . 1 . . . . . 26 ALA CA . 50934 1 243 . 1 . 1 26 26 ALA CB C 13 18.73 0.01 . 1 . . . . . 26 ALA CB . 50934 1 244 . 1 . 1 26 26 ALA N N 15 124.22 0.01 . 1 . . . . . 26 ALA N . 50934 1 245 . 1 . 1 27 27 THR H H 1 8.33 0.01 . 1 . . . . . 27 THR H . 50934 1 246 . 1 . 1 27 27 THR HA H 1 4.27 0.01 . 1 . . . . . 27 THR HA . 50934 1 247 . 1 . 1 27 27 THR HB H 1 4.30 0.01 . 1 . . . . . 27 THR HB . 50934 1 248 . 1 . 1 27 27 THR HG21 H 1 1.15 0.01 . 1 . . . . . 27 THR HG1 . 50934 1 249 . 1 . 1 27 27 THR HG22 H 1 1.15 0.01 . 1 . . . . . 27 THR HG1 . 50934 1 250 . 1 . 1 27 27 THR HG23 H 1 1.15 0.01 . 1 . . . . . 27 THR HG1 . 50934 1 251 . 1 . 1 27 27 THR CA C 13 61.61 0.01 . 1 . . . . . 27 THR CA . 50934 1 252 . 1 . 1 27 27 THR CB C 13 69.72 0.01 . 1 . . . . . 27 THR CB . 50934 1 253 . 1 . 1 27 27 THR N N 15 113.02 0.01 . 1 . . . . . 27 THR N . 50934 1 254 . 1 . 1 28 28 ALA H H 1 8.57 0.01 . 1 . . . . . 28 ALA H . 50934 1 255 . 1 . 1 28 28 ALA HA H 1 4.38 0.01 . 1 . . . . . 28 ALA HA . 50934 1 256 . 1 . 1 28 28 ALA HB1 H 1 1.40 0.01 . 1 . . . . . 28 ALA HB . 50934 1 257 . 1 . 1 28 28 ALA HB2 H 1 1.40 0.01 . 1 . . . . . 28 ALA HB . 50934 1 258 . 1 . 1 28 28 ALA HB3 H 1 1.40 0.01 . 1 . . . . . 28 ALA HB . 50934 1 259 . 1 . 1 28 28 ALA CA C 13 52.69 0.01 . 1 . . . . . 28 ALA CA . 50934 1 260 . 1 . 1 28 28 ALA CB C 13 19.05 0.01 . 1 . . . . . 28 ALA CB . 50934 1 261 . 1 . 1 28 28 ALA N N 15 127.12 0.01 . 1 . . . . . 28 ALA N . 50934 1 262 . 1 . 1 29 29 THR H H 1 8.22 0.01 . 1 . . . . . 29 THR H . 50934 1 263 . 1 . 1 29 29 THR HA H 1 4.33 0.01 . 1 . . . . . 29 THR HA . 50934 1 264 . 1 . 1 29 29 THR HB H 1 4.36 0.01 . 1 . . . . . 29 THR HB . 50934 1 265 . 1 . 1 29 29 THR HG21 H 1 1.20 0.01 . 1 . . . . . 29 THR HG1 . 50934 1 266 . 1 . 1 29 29 THR HG22 H 1 1.20 0.01 . 1 . . . . . 29 THR HG1 . 50934 1 267 . 1 . 1 29 29 THR HG23 H 1 1.20 0.01 . 1 . . . . . 29 THR HG1 . 50934 1 268 . 1 . 1 29 29 THR CA C 13 61.89 0.01 . 1 . . . . . 29 THR CA . 50934 1 269 . 1 . 1 29 29 THR CB C 13 70.15 0.01 . 1 . . . . . 29 THR CB . 50934 1 270 . 1 . 1 29 29 THR N N 15 113.41 0.01 . 1 . . . . . 29 THR N . 50934 1 271 . 1 . 1 30 30 GLY H H 1 8.51 0.01 . 1 . . . . . 30 GLY H . 50934 1 272 . 1 . 1 30 30 GLY HA2 H 1 3.99 0.01 . 2 . . . . . 30 GLY HA2 . 50934 1 273 . 1 . 1 30 30 GLY CA C 13 45.16 0.01 . 1 . . . . . 30 GLY CA . 50934 1 274 . 1 . 1 30 30 GLY N N 15 111.59 0.01 . 1 . . . . . 30 GLY N . 50934 1 275 . 1 . 1 31 31 VAL H H 1 7.80 0.01 . 1 . . . . . 31 VAL H . 50934 1 276 . 1 . 1 31 31 VAL HA H 1 4.31 0.01 . 1 . . . . . 31 VAL HA . 50934 1 277 . 1 . 1 31 31 VAL HB H 1 1.99 0.01 . 1 . . . . . 31 VAL HB . 50934 1 278 . 1 . 1 31 31 VAL HG11 H 1 0.86 0.01 . 2 . . . . . 31 VAL MG1 . 50934 1 279 . 1 . 1 31 31 VAL HG12 H 1 0.86 0.01 . 2 . . . . . 31 VAL MG1 . 50934 1 280 . 1 . 1 31 31 VAL HG13 H 1 0.86 0.01 . 2 . . . . . 31 VAL MG1 . 50934 1 281 . 1 . 1 31 31 VAL CA C 13 59.12 0.01 . 1 . . . . . 31 VAL CA . 50934 1 282 . 1 . 1 31 31 VAL CB C 13 33.52 0.01 . 1 . . . . . 31 VAL CB . 50934 1 283 . 1 . 1 31 31 VAL N N 15 118.14 0.01 . 1 . . . . . 31 VAL N . 50934 1 284 . 1 . 1 32 32 PRO HA H 1 4.54 0.01 . 1 . . . . . 32 PRO HA . 50934 1 285 . 1 . 1 32 32 PRO HB2 H 1 1.97 0.01 . 2 . . . . . 32 PRO HB2 . 50934 1 286 . 1 . 1 32 32 PRO HB3 H 1 1.97 0.01 . 2 . . . . . 32 PRO HB3 . 50934 1 287 . 1 . 1 32 32 PRO HG2 H 1 2.35 0.01 . 2 . . . . . 32 PRO HG2 . 50934 1 288 . 1 . 1 32 32 PRO HG3 H 1 2.35 0.01 . 2 . . . . . 32 PRO HG3 . 50934 1 289 . 1 . 1 32 32 PRO HD2 H 1 3.88 0.01 . 2 . . . . . 32 PRO HD2 . 50934 1 290 . 1 . 1 32 32 PRO HD3 H 1 3.88 0.01 . 2 . . . . . 32 PRO HD3 . 50934 1 291 . 1 . 1 32 32 PRO CA C 13 62.90 0.01 . 1 . . . . . 32 PRO CA . 50934 1 292 . 1 . 1 32 32 PRO CB C 13 31.43 0.01 . 1 . . . . . 32 PRO CB . 50934 1 293 . 1 . 1 33 33 VAL H H 1 8.43 0.01 . 1 . . . . . 33 VAL H . 50934 1 294 . 1 . 1 33 33 VAL HA H 1 4.09 0.01 . 1 . . . . . 33 VAL HA . 50934 1 295 . 1 . 1 33 33 VAL HB H 1 2.04 0.01 . 1 . . . . . 33 VAL HB . 50934 1 296 . 1 . 1 33 33 VAL HG11 H 1 1.02 0.01 . 2 . . . . . 33 VAL MG1 . 50934 1 297 . 1 . 1 33 33 VAL HG12 H 1 1.02 0.01 . 2 . . . . . 33 VAL MG1 . 50934 1 298 . 1 . 1 33 33 VAL HG13 H 1 1.02 0.01 . 2 . . . . . 33 VAL MG1 . 50934 1 299 . 1 . 1 33 33 VAL CA C 13 61.84 0.01 . 1 . . . . . 33 VAL CA . 50934 1 300 . 1 . 1 33 33 VAL CB C 13 32.75 0.01 . 1 . . . . . 33 VAL CB . 50934 1 301 . 1 . 1 33 33 VAL N N 15 120.84 0.01 . 1 . . . . . 33 VAL N . 50934 1 302 . 1 . 1 34 34 THR H H 1 8.45 0.01 . 1 . . . . . 34 THR H . 50934 1 303 . 1 . 1 34 34 THR HA H 1 4.27 0.01 . 1 . . . . . 34 THR HA . 50934 1 304 . 1 . 1 34 34 THR HB H 1 4.23 0.01 . 1 . . . . . 34 THR HB . 50934 1 305 . 1 . 1 34 34 THR HG21 H 1 1.18 0.01 . 1 . . . . . 34 THR HG1 . 50934 1 306 . 1 . 1 34 34 THR HG22 H 1 1.18 0.01 . 1 . . . . . 34 THR HG1 . 50934 1 307 . 1 . 1 34 34 THR HG23 H 1 1.18 0.01 . 1 . . . . . 34 THR HG1 . 50934 1 308 . 1 . 1 34 34 THR CA C 13 62.13 0.01 . 1 . . . . . 34 THR CA . 50934 1 309 . 1 . 1 34 34 THR CB C 13 69.92 0.01 . 1 . . . . . 34 THR CB . 50934 1 310 . 1 . 1 34 34 THR N N 15 119.84 0.01 . 1 . . . . . 34 THR N . 50934 1 311 . 1 . 1 35 35 ILE H H 1 8.43 0.01 . 1 . . . . . 35 ILE H . 50934 1 312 . 1 . 1 35 35 ILE HA H 1 4.23 0.01 . 1 . . . . . 35 ILE HA . 50934 1 313 . 1 . 1 35 35 ILE HB H 1 1.84 0.01 . 1 . . . . . 35 ILE HB . 50934 1 314 . 1 . 1 35 35 ILE HG12 H 1 1.38 0.01 . 2 . . . . . 35 ILE HG12 . 50934 1 315 . 1 . 1 35 35 ILE HG21 H 1 1.02 0.01 . 1 . . . . . 35 ILE HG2 . 50934 1 316 . 1 . 1 35 35 ILE HG22 H 1 1.02 0.01 . 1 . . . . . 35 ILE HG2 . 50934 1 317 . 1 . 1 35 35 ILE HG23 H 1 1.02 0.01 . 1 . . . . . 35 ILE HG2 . 50934 1 318 . 1 . 1 35 35 ILE HD11 H 1 1.02 0.01 . 1 . . . . . 35 ILE HD1 . 50934 1 319 . 1 . 1 35 35 ILE HD12 H 1 1.02 0.01 . 1 . . . . . 35 ILE HD1 . 50934 1 320 . 1 . 1 35 35 ILE HD13 H 1 1.02 0.01 . 1 . . . . . 35 ILE HD1 . 50934 1 321 . 1 . 1 35 35 ILE CA C 13 60.80 0.01 . 1 . . . . . 35 ILE CA . 50934 1 322 . 1 . 1 35 35 ILE CB C 13 38.61 0.01 . 1 . . . . . 35 ILE CB . 50934 1 323 . 1 . 1 35 35 ILE N N 15 124.78 0.01 . 1 . . . . . 35 ILE N . 50934 1 324 . 1 . 1 36 36 ALA H H 1 8.57 0.01 . 1 . . . . . 36 ALA H . 50934 1 325 . 1 . 1 36 36 ALA HA H 1 4.34 0.01 . 1 . . . . . 36 ALA HA . 50934 1 326 . 1 . 1 36 36 ALA HB1 H 1 1.35 0.01 . 1 . . . . . 36 ALA HB . 50934 1 327 . 1 . 1 36 36 ALA HB2 H 1 1.35 0.01 . 1 . . . . . 36 ALA HB . 50934 1 328 . 1 . 1 36 36 ALA HB3 H 1 1.35 0.01 . 1 . . . . . 36 ALA HB . 50934 1 329 . 1 . 1 36 36 ALA CA C 13 52.32 0.01 . 1 . . . . . 36 ALA CA . 50934 1 330 . 1 . 1 36 36 ALA CB C 13 19.25 0.01 . 1 . . . . . 36 ALA CB . 50934 1 331 . 1 . 1 36 36 ALA N N 15 129.23 0.01 . 1 . . . . . 36 ALA N . 50934 1 332 . 1 . 1 37 37 LYS H H 1 8.57 0.01 . 1 . . . . . 37 LYS H . 50934 1 333 . 1 . 1 37 37 LYS HA H 1 4.27 0.01 . 1 . . . . . 37 LYS HA . 50934 1 334 . 1 . 1 37 37 LYS HB2 H 1 1.78 0.01 . 2 . . . . . 37 LYS HB2 . 50934 1 335 . 1 . 1 37 37 LYS HB3 H 1 1.78 0.01 . 2 . . . . . 37 LYS HB3 . 50934 1 336 . 1 . 1 37 37 LYS HG2 H 1 1.52 0.01 . 2 . . . . . 37 LYS HG2 . 50934 1 337 . 1 . 1 37 37 LYS HG3 H 1 1.52 0.01 . 2 . . . . . 37 LYS HG3 . 50934 1 338 . 1 . 1 37 37 LYS CA C 13 56.11 0.01 . 1 . . . . . 37 LYS CA . 50934 1 339 . 1 . 1 37 37 LYS CB C 13 32.81 0.01 . 1 . . . . . 37 LYS CB . 50934 1 340 . 1 . 1 37 37 LYS N N 15 121.76 0.01 . 1 . . . . . 37 LYS N . 50934 1 341 . 1 . 1 38 38 ALA H H 1 8.66 0.01 . 1 . . . . . 38 ALA H . 50934 1 342 . 1 . 1 38 38 ALA HA H 1 4.37 0.01 . 1 . . . . . 38 ALA HA . 50934 1 343 . 1 . 1 38 38 ALA HB1 H 1 1.29 0.01 . 1 . . . . . 38 ALA MB . 50934 1 344 . 1 . 1 38 38 ALA HB2 H 1 1.29 0.01 . 1 . . . . . 38 ALA MB . 50934 1 345 . 1 . 1 38 38 ALA HB3 H 1 1.29 0.01 . 1 . . . . . 38 ALA MB . 50934 1 346 . 1 . 1 38 38 ALA CA C 13 52.62 0.01 . 1 . . . . . 38 ALA CA . 50934 1 347 . 1 . 1 38 38 ALA CB C 13 18.73 0.01 . 1 . . . . . 38 ALA CB . 50934 1 348 . 1 . 1 38 38 ALA N N 15 126.45 0.01 . 1 . . . . . 38 ALA N . 50934 1 349 . 1 . 1 39 39 ASP H H 1 8.43 0.01 . 1 . . . . . 39 ASP H . 50934 1 350 . 1 . 1 39 39 ASP HA H 1 4.63 0.01 . 1 . . . . . 39 ASP HA . 50934 1 351 . 1 . 1 39 39 ASP HB2 H 1 2.76 0.01 . 2 . . . . . 39 ASP HB2 . 50934 1 352 . 1 . 1 39 39 ASP HB3 H 1 2.76 0.01 . 2 . . . . . 39 ASP HB3 . 50934 1 353 . 1 . 1 39 39 ASP CA C 13 54.25 0.01 . 1 . . . . . 39 ASP CA . 50934 1 354 . 1 . 1 39 39 ASP CB C 13 41.35 0.01 . 1 . . . . . 39 ASP CB . 50934 1 355 . 1 . 1 39 39 ASP N N 15 119.61 0.01 . 1 . . . . . 39 ASP N . 50934 1 356 . 1 . 1 40 40 GLY H H 1 8.46 0.01 . 1 . . . . . 40 GLY H . 50934 1 357 . 1 . 1 40 40 GLY HA2 H 1 3.94 0.01 . 2 . . . . . 40 GLY HA2 . 50934 1 358 . 1 . 1 40 40 GLY CA C 13 45.22 0.01 . 1 . . . . . 40 GLY CA . 50934 1 359 . 1 . 1 40 40 GLY N N 15 109.15 0.01 . 1 . . . . . 40 GLY N . 50934 1 360 . 1 . 1 41 41 SER H H 1 8.37 0.01 . 1 . . . . . 41 SER H . 50934 1 361 . 1 . 1 41 41 SER HA H 1 4.71 0.01 . 1 . . . . . 41 SER HA . 50934 1 362 . 1 . 1 41 41 SER HB2 H 1 3.85 0.01 . 2 . . . . . 41 SER HB2 . 50934 1 363 . 1 . 1 41 41 SER CA C 13 56.97 0.01 . 1 . . . . . 41 SER CA . 50934 1 364 . 1 . 1 41 41 SER CB C 13 62.94 0.01 . 1 . . . . . 41 SER CB . 50934 1 365 . 1 . 1 41 41 SER N N 15 117.62 0.01 . 1 . . . . . 41 SER N . 50934 1 366 . 1 . 1 42 42 PRO HA H 1 4.49 0.01 . 1 . . . . . 42 PRO HA . 50934 1 367 . 1 . 1 42 42 PRO HB2 H 1 2.03 0.01 . 2 . . . . . 42 PRO HB2 . 50934 1 368 . 1 . 1 42 42 PRO HB3 H 1 2.03 0.01 . 2 . . . . . 42 PRO HB3 . 50934 1 369 . 1 . 1 42 42 PRO HG2 H 1 2.32 0.01 . 2 . . . . . 42 PRO HG2 . 50934 1 370 . 1 . 1 42 42 PRO HG3 H 1 2.32 0.01 . 2 . . . . . 42 PRO HG3 . 50934 1 371 . 1 . 1 42 42 PRO HD2 H 1 3.85 0.01 . 2 . . . . . 42 PRO HD2 . 50934 1 372 . 1 . 1 42 42 PRO HD3 H 1 3.85 0.01 . 2 . . . . . 42 PRO HD3 . 50934 1 373 . 1 . 1 42 42 PRO CA C 13 63.10 0.01 . 1 . . . . . 42 PRO CA . 50934 1 374 . 1 . 1 42 42 PRO CB C 13 31.83 0.01 . 1 . . . . . 42 PRO CB . 50934 1 375 . 1 . 1 43 43 VAL H H 1 8.50 0.01 . 1 . . . . . 43 VAL H . 50934 1 376 . 1 . 1 43 43 VAL HA H 1 4.16 0.01 . 1 . . . . . 43 VAL HA . 50934 1 377 . 1 . 1 43 43 VAL HB H 1 2.01 0.01 . 1 . . . . . 43 VAL HB . 50934 1 378 . 1 . 1 43 43 VAL HG11 H 1 0.94 0.01 . 2 . . . . . 43 VAL MG1 . 50934 1 379 . 1 . 1 43 43 VAL HG12 H 1 0.94 0.01 . 2 . . . . . 43 VAL MG1 . 50934 1 380 . 1 . 1 43 43 VAL HG13 H 1 0.94 0.01 . 2 . . . . . 43 VAL MG1 . 50934 1 381 . 1 . 1 43 43 VAL CA C 13 62.45 0.01 . 1 . . . . . 43 VAL CA . 50934 1 382 . 1 . 1 43 43 VAL CB C 13 32.53 0.01 . 1 . . . . . 43 VAL CB . 50934 1 383 . 1 . 1 43 43 VAL N N 15 121.47 0.01 . 1 . . . . . 43 VAL N . 50934 1 384 . 1 . 1 44 44 ASN H H 1 8.63 0.01 . 1 . . . . . 44 ASN H . 50934 1 385 . 1 . 1 44 44 ASN HA H 1 4.79 0.01 . 1 . . . . . 44 ASN HA . 50934 1 386 . 1 . 1 44 44 ASN HB2 H 1 2.79 0.01 . 2 . . . . . 44 ASN HB2 . 50934 1 387 . 1 . 1 44 44 ASN HB3 H 1 2.79 0.01 . 2 . . . . . 44 ASN HB3 . 50934 1 388 . 1 . 1 44 44 ASN CA C 13 52.92 0.01 . 1 . . . . . 44 ASN CA . 50934 1 389 . 1 . 1 44 44 ASN CB C 13 38.83 0.01 . 1 . . . . . 44 ASN CB . 50934 1 390 . 1 . 1 44 44 ASN N N 15 122.47 0.01 . 1 . . . . . 44 ASN N . 50934 1 391 . 1 . 1 45 45 ALA H H 1 8.51 0.01 . 1 . . . . . 45 ALA H . 50934 1 392 . 1 . 1 45 45 ALA HA H 1 4.27 0.01 . 1 . . . . . 45 ALA HA . 50934 1 393 . 1 . 1 45 45 ALA HB1 H 1 1.41 0.01 . 1 . . . . . 45 ALA MB . 50934 1 394 . 1 . 1 45 45 ALA HB2 H 1 1.41 0.01 . 1 . . . . . 45 ALA MB . 50934 1 395 . 1 . 1 45 45 ALA HB3 H 1 1.41 0.01 . 1 . . . . . 45 ALA MB . 50934 1 396 . 1 . 1 45 45 ALA CA C 13 52.82 0.01 . 1 . . . . . 45 ALA CA . 50934 1 397 . 1 . 1 45 45 ALA CB C 13 19.05 0.01 . 1 . . . . . 45 ALA CB . 50934 1 398 . 1 . 1 45 45 ALA N N 15 125.37 0.01 . 1 . . . . . 45 ALA N . 50934 1 399 . 1 . 1 46 46 ALA H H 1 8.48 0.01 . 1 . . . . . 46 ALA H . 50934 1 400 . 1 . 1 46 46 ALA HA H 1 4.34 0.01 . 1 . . . . . 46 ALA HA . 50934 1 401 . 1 . 1 46 46 ALA HB1 H 1 1.41 0.01 . 1 . . . . . 46 ALA HB . 50934 1 402 . 1 . 1 46 46 ALA HB2 H 1 1.41 0.01 . 1 . . . . . 46 ALA HB . 50934 1 403 . 1 . 1 46 46 ALA HB3 H 1 1.41 0.01 . 1 . . . . . 46 ALA HB . 50934 1 404 . 1 . 1 46 46 ALA CA C 13 52.32 0.01 . 1 . . . . . 46 ALA CA . 50934 1 405 . 1 . 1 46 46 ALA CB C 13 19.05 0.01 . 1 . . . . . 46 ALA CB . 50934 1 406 . 1 . 1 46 46 ALA N N 15 123.23 0.01 . 1 . . . . . 46 ALA N . 50934 1 407 . 1 . 1 47 47 SER H H 1 8.41 0.01 . 1 . . . . . 47 SER H . 50934 1 408 . 1 . 1 47 47 SER HA H 1 4.50 0.01 . 1 . . . . . 47 SER HA . 50934 1 409 . 1 . 1 47 47 SER HB2 H 1 3.89 0.01 . 2 . . . . . 47 SER HB2 . 50934 1 410 . 1 . 1 47 47 SER HB3 H 1 3.89 0.01 . 2 . . . . . 47 SER HB3 . 50934 1 411 . 1 . 1 47 47 SER CA C 13 58.41 0.01 . 1 . . . . . 47 SER CA . 50934 1 412 . 1 . 1 47 47 SER CB C 13 63.45 0.01 . 1 . . . . . 47 SER CB . 50934 1 413 . 1 . 1 47 47 SER N N 15 115.81 0.01 . 1 . . . . . 47 SER N . 50934 1 stop_ save_