data_30197 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30197 _Entry.Title ; Solution structure of Serine 65 phosphorylated UBL domain from parkin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-10-25 _Entry.Accession_date 2016-10-25 _Entry.Last_release_date 2016-11-11 _Entry.Original_release_date 2016-11-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 J. Aguirre J. D. . . 30197 2 K. Dunkerley K. M. . . 30197 3 P. Mercier P. . . . 30197 4 G. Shaw G. S. . . 30197 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PINK1 . 30197 "Parkinson's disease" . 30197 phosphorylation . 30197 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30197 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 335 30197 '15N chemical shifts' 80 30197 '1H chemical shifts' 502 30197 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 . . 2017-02-21 2016-10-25 update BMRB 'update entry citation' 30197 1 . . 2016-12-15 2016-10-25 original author 'original release' 30197 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5TR5 'BMRB Entry Tracking System' 30197 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30197 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28007983 _Citation.Full_citation . _Citation.Title ; Structure of phosphorylated parkin UBL domain and insights into PINK1-orchestrated activation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 114 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 298 _Citation.Page_last 303 _Citation.Year 2017 _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 J. Aguirre J. D. . . 30197 1 2 K. Dunkerley K. M. . . 30197 1 3 P. Mercier P. . . . 30197 1 4 G. Shaw G. S. . . 30197 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30197 _Assembly.ID 1 _Assembly.Name 'E3 ubiquitin-protein ligase parkin (E.C.6.3.2.-)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30197 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30197 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'E3 ubiquitin-protein ligase parkin' _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 ; MIVFVRFNSSHGFPVEVDSD TSIFQLKEVVAKRQGVPADQ LRVIFAGKELRNDWTVQNCD LDQQXIVHIVQRPWRK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 1-76' _Entity.Mutation . _Entity.EC_number 6.3.2.- _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8916.063 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Parkin na 30197 1 'Parkinson disease protein 2' na 30197 1 'Parkinson juvenile disease protein 2' na 30197 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 1 MET . 30197 1 2 2 ILE . 30197 1 3 3 VAL . 30197 1 4 4 PHE . 30197 1 5 5 VAL . 30197 1 6 6 ARG . 30197 1 7 7 PHE . 30197 1 8 8 ASN . 30197 1 9 9 SER . 30197 1 10 10 SER . 30197 1 11 11 HIS . 30197 1 12 12 GLY . 30197 1 13 13 PHE . 30197 1 14 14 PRO . 30197 1 15 15 VAL . 30197 1 16 16 GLU . 30197 1 17 17 VAL . 30197 1 18 18 ASP . 30197 1 19 19 SER . 30197 1 20 20 ASP . 30197 1 21 21 THR . 30197 1 22 22 SER . 30197 1 23 23 ILE . 30197 1 24 24 PHE . 30197 1 25 25 GLN . 30197 1 26 26 LEU . 30197 1 27 27 LYS . 30197 1 28 28 GLU . 30197 1 29 29 VAL . 30197 1 30 30 VAL . 30197 1 31 31 ALA . 30197 1 32 32 LYS . 30197 1 33 33 ARG . 30197 1 34 34 GLN . 30197 1 35 35 GLY . 30197 1 36 36 VAL . 30197 1 37 37 PRO . 30197 1 38 38 ALA . 30197 1 39 39 ASP . 30197 1 40 40 GLN . 30197 1 41 41 LEU . 30197 1 42 42 ARG . 30197 1 43 43 VAL . 30197 1 44 44 ILE . 30197 1 45 45 PHE . 30197 1 46 46 ALA . 30197 1 47 47 GLY . 30197 1 48 48 LYS . 30197 1 49 49 GLU . 30197 1 50 50 LEU . 30197 1 51 51 ARG . 30197 1 52 52 ASN . 30197 1 53 53 ASP . 30197 1 54 54 TRP . 30197 1 55 55 THR . 30197 1 56 56 VAL . 30197 1 57 57 GLN . 30197 1 58 58 ASN . 30197 1 59 59 CYS . 30197 1 60 60 ASP . 30197 1 61 61 LEU . 30197 1 62 62 ASP . 30197 1 63 63 GLN . 30197 1 64 64 GLN . 30197 1 65 65 SEP . 30197 1 66 66 ILE . 30197 1 67 67 VAL . 30197 1 68 68 HIS . 30197 1 69 69 ILE . 30197 1 70 70 VAL . 30197 1 71 71 GLN . 30197 1 72 72 ARG . 30197 1 73 73 PRO . 30197 1 74 74 TRP . 30197 1 75 75 ARG . 30197 1 76 76 LYS . 30197 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 . MET 1 1 30197 1 . ILE 2 2 30197 1 . VAL 3 3 30197 1 . PHE 4 4 30197 1 . VAL 5 5 30197 1 . ARG 6 6 30197 1 . PHE 7 7 30197 1 . ASN 8 8 30197 1 . SER 9 9 30197 1 . SER 10 10 30197 1 . HIS 11 11 30197 1 . GLY 12 12 30197 1 . PHE 13 13 30197 1 . PRO 14 14 30197 1 . VAL 15 15 30197 1 . GLU 16 16 30197 1 . VAL 17 17 30197 1 . ASP 18 18 30197 1 . SER 19 19 30197 1 . ASP 20 20 30197 1 . THR 21 21 30197 1 . SER 22 22 30197 1 . ILE 23 23 30197 1 . PHE 24 24 30197 1 . GLN 25 25 30197 1 . LEU 26 26 30197 1 . LYS 27 27 30197 1 . GLU 28 28 30197 1 . VAL 29 29 30197 1 . VAL 30 30 30197 1 . ALA 31 31 30197 1 . LYS 32 32 30197 1 . ARG 33 33 30197 1 . GLN 34 34 30197 1 . GLY 35 35 30197 1 . VAL 36 36 30197 1 . PRO 37 37 30197 1 . ALA 38 38 30197 1 . ASP 39 39 30197 1 . GLN 40 40 30197 1 . LEU 41 41 30197 1 . ARG 42 42 30197 1 . VAL 43 43 30197 1 . ILE 44 44 30197 1 . PHE 45 45 30197 1 . ALA 46 46 30197 1 . GLY 47 47 30197 1 . LYS 48 48 30197 1 . GLU 49 49 30197 1 . LEU 50 50 30197 1 . ARG 51 51 30197 1 . ASN 52 52 30197 1 . ASP 53 53 30197 1 . TRP 54 54 30197 1 . THR 55 55 30197 1 . VAL 56 56 30197 1 . GLN 57 57 30197 1 . ASN 58 58 30197 1 . CYS 59 59 30197 1 . ASP 60 60 30197 1 . LEU 61 61 30197 1 . ASP 62 62 30197 1 . GLN 63 63 30197 1 . GLN 64 64 30197 1 . SEP 65 65 30197 1 . ILE 66 66 30197 1 . VAL 67 67 30197 1 . HIS 68 68 30197 1 . ILE 69 69 30197 1 . VAL 70 70 30197 1 . GLN 71 71 30197 1 . ARG 72 72 30197 1 . PRO 73 73 30197 1 . TRP 74 74 30197 1 . ARG 75 75 30197 1 . LYS 76 76 30197 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 30197 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'PARK2, PRKN' . 30197 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 30197 _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' . . 469008 Escherichia coli BL21(DE3) . . plasmid . . 'pET SUMO' . . . 30197 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 30197 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID 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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _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 1BX6 _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 BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 30197 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 30197 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30197 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 30197 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 30197 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 30197 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 30197 SEP 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-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30197 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 30197 SEP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 30197 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 30197 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 30197 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 30197 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 30197 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 30197 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 30197 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 30197 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 30197 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 30197 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 30197 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 30197 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 30197 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 30197 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 30197 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 30197 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 30197 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 30197 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 30197 SEP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 30197 SEP 2 . SING N H no N 2 . 30197 SEP 3 . SING N H2 no N 3 . 30197 SEP 4 . SING CA CB no N 4 . 30197 SEP 5 . SING CA C no N 5 . 30197 SEP 6 . SING CA HA no N 6 . 30197 SEP 7 . SING CB OG no N 7 . 30197 SEP 8 . SING CB HB2 no N 8 . 30197 SEP 9 . SING CB HB3 no N 9 . 30197 SEP 10 . SING OG P no N 10 . 30197 SEP 11 . DOUB C O no N 11 . 30197 SEP 12 . SING C OXT no N 12 . 30197 SEP 13 . SING OXT HXT no N 13 . 30197 SEP 14 . DOUB P O1P no N 14 . 30197 SEP 15 . SING P O2P no N 15 . 30197 SEP 16 . SING P O3P no N 16 . 30197 SEP 17 . SING O2P HOP2 no N 17 . 30197 SEP 18 . SING O3P HOP3 no N 18 . 30197 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30197 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '300 uM [U-15N] pUBL, 25 mM HEPES, 100 mM sodium chloride, 250 uM TCEP, 200 uM DSS, 300 uM imidazole, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DSS 'natural abundance' . . . . . . 200 . . uM . . . . 30197 1 2 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 30197 1 3 TCEP 'natural abundance' . . . . . . 250 . . uM . . . . 30197 1 4 imidazole 'natural abundance' . . . . . . 300 . . uM . . . . 30197 1 5 pUBL [U-15N] . . 1 $entity_1 . . 300 . . uM . . . . 30197 1 6 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30197 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30197 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30197 1 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30197 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '300 uM [U-13C] pUBL, 25 mM HEPES, 100 mM sodium chloride, 250 uM TCEP, 200 uM DSS, 300 uM imidazole, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DSS 'natural abundance' . . . . . . 200 . . uM . . . . 30197 2 2 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 30197 2 3 TCEP 'natural abundance' . . . . . . 250 . . uM . . . . 30197 2 4 imidazole 'natural abundance' . . . . . . 300 . . uM . . . . 30197 2 5 pUBL [U-13C] . . 1 $entity_1 . . 300 . . uM . . . . 30197 2 6 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30197 2 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30197 2 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30197 2 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30197 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 400 uM [U-99% 13C; U-99% 15N] pUBL, 25 mM HEPES, 100 mM sodium chloride, 250 uM TCEP, 200 uM DSS, 300 uM imidazole, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DSS 'natural abundance' . . . . . . 200 . . uM . . . . 30197 3 2 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 30197 3 3 TCEP 'natural abundance' . . . . . . 250 . . uM . . . . 30197 3 4 imidazole 'natural abundance' . . . . . . 300 . . uM . . . . 30197 3 5 pUBL '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 30197 3 6 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30197 3 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30197 3 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30197 3 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 30197 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '400 uM pUBL, 25 mM HEPES, 100 mM sodium chloride, 250 uM TCEP, 200 uM DSS, 300 uM imidazole, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 DSS 'natural abundance' . . . . . . 200 . . uM . . . . 30197 4 2 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 30197 4 3 TCEP 'natural abundance' . . . . . . 250 . . uM . . . . 30197 4 4 imidazole 'natural abundance' . . . . . . 300 . . uM . . . . 30197 4 5 pUBL 'natural abundance' . . 1 $entity_1 . . 400 . . uM . . . . 30197 4 6 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30197 4 7 D2O 'natural abundance' . . . . . . 100 . . % . . . . 30197 4 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 30197 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 30197 1 pH 7 . pH 30197 1 pressure 1 . atm 30197 1 temperature 298 . K 30197 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30197 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30197 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30197 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30197 _Software.ID 2 _Software.Name NMRPipe _Software.Version 8.9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30197 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30197 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30197 _Software.ID 3 _Software.Name NMRView _Software.Version 8.2.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30197 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30197 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30197 _Software.ID 4 _Software.Name VNMR _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 30197 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30197 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30197 _Software.ID 5 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30197 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30197 5 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 30197 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30197 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 600 . . . 30197 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 30197 _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-15N HSQC' no . . . . . . . . . . 1 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30197 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30197 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 4 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30197 1 4 '3D HNCA' no . . . . . . . . . . 3 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30197 1 5 '3D HNCACB' no . . . . . . . . . . 3 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30197 1 6 '3D HNCO' no . . . . . . . . . . 3 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30197 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30197 1 8 '2D (HB)CB(CGCD)HD' no . . . . . . . . . . 4 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30197 1 9 '3D C(CO)NH' no . . . . . . . . . . 3 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30197 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30197 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30197 1 12 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 4 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30197 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 30197 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.251449530 . . . . . 30197 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 30197 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 30197 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 30197 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30197 1 2 '2D 1H-13C HSQC aliphatic' . . . 30197 1 3 '2D 1H-13C HSQC aromatic' . . . 30197 1 4 '3D HNCA' . . . 30197 1 5 '3D HNCACB' . . . 30197 1 6 '3D HNCO' . . . 30197 1 7 '3D HCCH-TOCSY' . . . 30197 1 8 '2D (HB)CB(CGCD)HD' . . . 30197 1 9 '3D C(CO)NH' . . . 30197 1 10 '3D 1H-15N NOESY' . . . 30197 1 11 '3D 1H-13C NOESY aliphatic' . . . 30197 1 12 '3D 1H-13C NOESY aromatic' . . . 30197 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 MET HA H 1 4.1390 0.0000 . 1 . . . A 1 MET HA . 30197 1 2 . 1 1 1 1 MET HB2 H 1 2.0550 0.0000 . 2 . . . A 1 MET HB2 . 30197 1 3 . 1 1 1 1 MET HB3 H 1 2.1320 0.0000 . 2 . . . A 1 MET HB3 . 30197 1 4 . 1 1 1 1 MET HG2 H 1 2.3250 0.0000 . 2 . . . A 1 MET HG2 . 30197 1 5 . 1 1 1 1 MET HE1 H 1 1.8970 0.0000 . 1 . . . A 1 MET HE1 . 30197 1 6 . 1 1 1 1 MET HE2 H 1 1.8970 0.0000 . 1 . . . A 1 MET HE2 . 30197 1 7 . 1 1 1 1 MET HE3 H 1 1.8970 0.0000 . 1 . . . A 1 MET HE3 . 30197 1 8 . 1 1 1 1 MET C C 13 171.0060 0.0000 . 1 . 15055 . A 1 MET C . 30197 1 9 . 1 1 1 1 MET CA C 13 55.0880 0.0000 . 1 . 15469 . A 1 MET CA . 30197 1 10 . 1 1 1 1 MET CB C 13 33.8470 0.0000 . 1 . 18368 . A 1 MET CB . 30197 1 11 . 1 1 1 1 MET CG C 13 30.4600 0.0000 . 1 . . . A 1 MET CG . 30197 1 12 . 1 1 1 1 MET CE C 13 16.9800 0.0000 . 1 . . . A 1 MET CE . 30197 1 13 . 1 1 2 2 ILE H H 1 8.7200 0.0000 . 1 . 15465 . A 2 ILE H . 30197 1 14 . 1 1 2 2 ILE HA H 1 4.7940 0.0000 . 1 . 26698 . A 2 ILE HA . 30197 1 15 . 1 1 2 2 ILE HB H 1 1.7220 0.0000 . 1 . . . A 2 ILE HB . 30197 1 16 . 1 1 2 2 ILE HG12 H 1 1.4970 0.0000 . 2 . . . A 2 ILE HG12 . 30197 1 17 . 1 1 2 2 ILE HG13 H 1 1.1460 0.0000 . 2 . . . A 2 ILE HG13 . 30197 1 18 . 1 1 2 2 ILE HG21 H 1 0.6180 0.0000 . 1 . . . A 2 ILE HG21 . 30197 1 19 . 1 1 2 2 ILE HG22 H 1 0.6180 0.0000 . 1 . . . A 2 ILE HG22 . 30197 1 20 . 1 1 2 2 ILE HG23 H 1 0.6180 0.0000 . 1 . . . A 2 ILE HG23 . 30197 1 21 . 1 1 2 2 ILE HD11 H 1 0.7600 0.0000 . 1 . . . A 2 ILE HD11 . 30197 1 22 . 1 1 2 2 ILE HD12 H 1 0.7600 0.0000 . 1 . . . A 2 ILE HD12 . 30197 1 23 . 1 1 2 2 ILE HD13 H 1 0.7600 0.0000 . 1 . . . A 2 ILE HD13 . 30197 1 24 . 1 1 2 2 ILE C C 13 175.7417 0.0000 . 1 . . . A 2 ILE C . 30197 1 25 . 1 1 2 2 ILE CA C 13 59.6130 0.0000 . 1 . 15460 . A 2 ILE CA . 30197 1 26 . 1 1 2 2 ILE CB C 13 38.7690 0.0000 . 1 . 15463 . A 2 ILE CB . 30197 1 27 . 1 1 2 2 ILE CG1 C 13 27.4110 0.0000 . 1 . 12050 . A 2 ILE CG1 . 30197 1 28 . 1 1 2 2 ILE CG2 C 13 18.1890 0.0000 . 1 . 12059 . A 2 ILE CG2 . 30197 1 29 . 1 1 2 2 ILE CD1 C 13 11.7590 0.0000 . 1 . 12029 . A 2 ILE CD1 . 30197 1 30 . 1 1 2 2 ILE N N 15 124.5210 0.0000 . 1 . 15467 . A 2 ILE N . 30197 1 31 . 1 1 3 3 VAL H H 1 8.7710 0.0000 . 1 . 20334 . A 3 VAL H . 30197 1 32 . 1 1 3 3 VAL HA H 1 4.3910 0.0000 . 1 . 26710 . A 3 VAL HA . 30197 1 33 . 1 1 3 3 VAL HB H 1 1.8480 0.0000 . 1 . 26740 . A 3 VAL HB . 30197 1 34 . 1 1 3 3 VAL HG11 H 1 0.6890 0.0000 . 2 . 26716 . A 3 VAL HG11 . 30197 1 35 . 1 1 3 3 VAL HG12 H 1 0.6890 0.0000 . 2 . 26716 . A 3 VAL HG12 . 30197 1 36 . 1 1 3 3 VAL HG13 H 1 0.6890 0.0000 . 2 . 26716 . A 3 VAL HG13 . 30197 1 37 . 1 1 3 3 VAL HG21 H 1 0.6890 0.0000 . 2 . 26716 . A 3 VAL HG21 . 30197 1 38 . 1 1 3 3 VAL HG22 H 1 0.6890 0.0000 . 2 . 26716 . A 3 VAL HG22 . 30197 1 39 . 1 1 3 3 VAL HG23 H 1 0.6890 0.0000 . 2 . 26716 . A 3 VAL HG23 . 30197 1 40 . 1 1 3 3 VAL C C 13 173.4854 0.0000 . 1 . . . A 3 VAL C . 30197 1 41 . 1 1 3 3 VAL CA C 13 59.4450 0.0000 . 1 . 20335 . A 3 VAL CA . 30197 1 42 . 1 1 3 3 VAL CB C 13 34.2960 0.0000 . 1 . 20341 . A 3 VAL CB . 30197 1 43 . 1 1 3 3 VAL CG1 C 13 21.5000 0.0000 . 2 . 11948 . A 3 VAL CG1 . 30197 1 44 . 1 1 3 3 VAL CG2 C 13 20.4740 0.0000 . 2 . 11951 . A 3 VAL CG2 . 30197 1 45 . 1 1 3 3 VAL N N 15 123.8720 0.0000 . 1 . 20336 . A 3 VAL N . 30197 1 46 . 1 1 4 4 PHE H H 1 9.0650 0.0000 . 1 . 16145 . A 4 PHE H . 30197 1 47 . 1 1 4 4 PHE HA H 1 4.6200 0.0000 . 1 . 29200 . A 4 PHE HA . 30197 1 48 . 1 1 4 4 PHE HB2 H 1 2.9100 0.0000 . 2 . 27505 . A 4 PHE HB2 . 30197 1 49 . 1 1 4 4 PHE HD1 H 1 6.9700 0.0000 . 3 . . . A 4 PHE HD1 . 30197 1 50 . 1 1 4 4 PHE HE1 H 1 7.1900 0.0000 . 3 . . . A 4 PHE HE1 . 30197 1 51 . 1 1 4 4 PHE C C 13 174.1191 0.0000 . 1 . . . A 4 PHE C . 30197 1 52 . 1 1 4 4 PHE CA C 13 58.2810 0.0000 . 1 . 15409 . A 4 PHE CA . 30197 1 53 . 1 1 4 4 PHE CB C 13 40.2670 0.0000 . 1 . 15421 . A 4 PHE CB . 30197 1 54 . 1 1 4 4 PHE CD1 C 13 131.4300 0.0000 . 3 . . . A 4 PHE CD1 . 30197 1 55 . 1 1 4 4 PHE CE1 C 13 131.1270 0.0000 . 3 . . . A 4 PHE CE1 . 30197 1 56 . 1 1 4 4 PHE N N 15 126.2540 0.0000 . 1 . 16146 . A 4 PHE N . 30197 1 57 . 1 1 5 5 VAL H H 1 8.2260 0.0000 . 1 . 16167 . A 5 VAL H . 30197 1 58 . 1 1 5 5 VAL HA H 1 4.7940 0.0000 . 1 . 26698 . A 5 VAL HA . 30197 1 59 . 1 1 5 5 VAL HB H 1 1.2700 0.0000 . 1 . . . A 5 VAL HB . 30197 1 60 . 1 1 5 5 VAL HG11 H 1 0.4570 0.0000 . 2 . . . A 5 VAL HG11 . 30197 1 61 . 1 1 5 5 VAL HG12 H 1 0.4570 0.0000 . 2 . . . A 5 VAL HG12 . 30197 1 62 . 1 1 5 5 VAL HG13 H 1 0.4570 0.0000 . 2 . . . A 5 VAL HG13 . 30197 1 63 . 1 1 5 5 VAL HG21 H 1 0.5820 0.0000 . 2 . . . A 5 VAL HG21 . 30197 1 64 . 1 1 5 5 VAL HG22 H 1 0.5820 0.0000 . 2 . . . A 5 VAL HG22 . 30197 1 65 . 1 1 5 5 VAL HG23 H 1 0.5820 0.0000 . 2 . . . A 5 VAL HG23 . 30197 1 66 . 1 1 5 5 VAL C C 13 174.5123 0.0000 . 1 . . . A 5 VAL C . 30197 1 67 . 1 1 5 5 VAL CA C 13 59.4060 0.0000 . 1 . 15550 . A 5 VAL CA . 30197 1 68 . 1 1 5 5 VAL CB C 13 33.9870 0.0000 . 1 . 15565 . A 5 VAL CB . 30197 1 69 . 1 1 5 5 VAL CG1 C 13 21.4190 0.0000 . 2 . 12155 . A 5 VAL CG1 . 30197 1 70 . 1 1 5 5 VAL CG2 C 13 21.4190 0.0000 . 2 . 12155 . A 5 VAL CG2 . 30197 1 71 . 1 1 5 5 VAL N N 15 123.1650 0.0000 . 1 . 16168 . A 5 VAL N . 30197 1 72 . 1 1 6 6 ARG H H 1 8.3730 0.0000 . 1 . 16177 . A 6 ARG H . 30197 1 73 . 1 1 6 6 ARG HA H 1 5.0100 0.0000 . 1 . . . A 6 ARG HA . 30197 1 74 . 1 1 6 6 ARG HB2 H 1 1.3550 0.0000 . 2 . . . A 6 ARG HB2 . 30197 1 75 . 1 1 6 6 ARG HB3 H 1 1.5440 0.0000 . 2 . . . A 6 ARG HB3 . 30197 1 76 . 1 1 6 6 ARG HG2 H 1 1.4800 0.0000 . 2 . . . A 6 ARG HG2 . 30197 1 77 . 1 1 6 6 ARG HD2 H 1 2.9570 0.0000 . 2 . . . A 6 ARG HD2 . 30197 1 78 . 1 1 6 6 ARG C C 13 174.5313 0.0000 . 1 . . . A 6 ARG C . 30197 1 79 . 1 1 6 6 ARG CA C 13 54.9100 0.0000 . 1 . 15628 . A 6 ARG CA . 30197 1 80 . 1 1 6 6 ARG CB C 13 32.5290 0.0000 . 1 . 15634 . A 6 ARG CB . 30197 1 81 . 1 1 6 6 ARG CG C 13 27.0360 0.0000 . 1 . 11855 . A 6 ARG CG . 30197 1 82 . 1 1 6 6 ARG CD C 13 43.5850 0.0000 . 1 . 11852 . A 6 ARG CD . 30197 1 83 . 1 1 6 6 ARG N N 15 122.4280 0.0000 . 1 . 16178 . A 6 ARG N . 30197 1 84 . 1 1 7 7 PHE H H 1 9.1320 0.0000 . 1 . 15117 . A 7 PHE H . 30197 1 85 . 1 1 7 7 PHE HA H 1 5.4890 0.0000 . 1 . . . A 7 PHE HA . 30197 1 86 . 1 1 7 7 PHE HB2 H 1 2.7190 0.0000 . 2 . 29407 . A 7 PHE HB2 . 30197 1 87 . 1 1 7 7 PHE HB3 H 1 3.1580 0.0000 . 2 . 29410 . A 7 PHE HB3 . 30197 1 88 . 1 1 7 7 PHE HD1 H 1 7.1200 0.0000 . 3 . . . A 7 PHE HD1 . 30197 1 89 . 1 1 7 7 PHE HE1 H 1 7.2370 0.0000 . 3 . . . A 7 PHE HE1 . 30197 1 90 . 1 1 7 7 PHE HZ H 1 7.1770 0.0000 . 1 . . . A 7 PHE HZ . 30197 1 91 . 1 1 7 7 PHE C C 13 174.9323 0.0000 . 1 . . . A 7 PHE C . 30197 1 92 . 1 1 7 7 PHE CA C 13 55.8440 0.0000 . 1 . 15322 . A 7 PHE CA . 30197 1 93 . 1 1 7 7 PHE CB C 13 41.3910 0.0000 . 1 . 15331 . A 7 PHE CB . 30197 1 94 . 1 1 7 7 PHE CD1 C 13 131.9770 0.0000 . 3 . . . A 7 PHE CD1 . 30197 1 95 . 1 1 7 7 PHE CE1 C 13 131.4780 0.0000 . 3 . . . A 7 PHE CE1 . 30197 1 96 . 1 1 7 7 PHE CZ C 13 129.6970 0.0000 . 1 . . . A 7 PHE CZ . 30197 1 97 . 1 1 7 7 PHE N N 15 127.8730 0.0000 . 1 . 15119 . A 7 PHE N . 30197 1 98 . 1 1 8 8 ASN H H 1 9.1250 0.0000 . 1 . 15138 . A 8 ASN H . 30197 1 99 . 1 1 8 8 ASN HA H 1 4.2700 0.0000 . 1 . 27088 . A 8 ASN HA . 30197 1 100 . 1 1 8 8 ASN HB2 H 1 2.4430 0.0000 . 2 . . . A 8 ASN HB2 . 30197 1 101 . 1 1 8 8 ASN HB3 H 1 2.9450 0.0000 . 2 . . . A 8 ASN HB3 . 30197 1 102 . 1 1 8 8 ASN CA C 13 54.4980 0.0000 . 1 . 15415 . A 8 ASN CA . 30197 1 103 . 1 1 8 8 ASN CB C 13 37.0610 0.0000 . 1 . 15424 . A 8 ASN CB . 30197 1 104 . 1 1 8 8 ASN N N 15 126.2150 0.0000 . 1 . 15140 . A 8 ASN N . 30197 1 105 . 1 1 9 9 SER HA H 1 4.2120 0.0000 . 1 . . . A 9 SER HA . 30197 1 106 . 1 1 9 9 SER HB2 H 1 4.0400 0.0000 . 2 . . . A 9 SER HB2 . 30197 1 107 . 1 1 9 9 SER C C 13 174.6714 0.0000 . 1 . . . A 9 SER C . 30197 1 108 . 1 1 9 9 SER CA C 13 59.4000 0.0000 . 1 . 19900 . A 9 SER CA . 30197 1 109 . 1 1 9 9 SER CB C 13 63.1020 0.0000 . 1 . 19803 . A 9 SER CB . 30197 1 110 . 1 1 10 10 SER H H 1 8.3080 0.0000 . 1 . 19891 . A 10 SER H . 30197 1 111 . 1 1 10 10 SER HA H 1 4.5780 0.0000 . 1 . . . A 10 SER HA . 30197 1 112 . 1 1 10 10 SER HB2 H 1 4.1130 0.0000 . 2 . . . A 10 SER HB2 . 30197 1 113 . 1 1 10 10 SER CA C 13 59.1250 0.0000 . 1 . 19892 . A 10 SER CA . 30197 1 114 . 1 1 10 10 SER CB C 13 65.0000 0.0000 . 1 . 19895 . A 10 SER CB . 30197 1 115 . 1 1 10 10 SER N N 15 116.1360 0.0000 . 1 . 19893 . A 10 SER N . 30197 1 116 . 1 1 11 11 HIS H H 1 8.1690 0.0000 . 1 . 16824 . A 11 HIS H . 30197 1 117 . 1 1 11 11 HIS HA H 1 4.8630 0.0000 . 1 . . . A 11 HIS HA . 30197 1 118 . 1 1 11 11 HIS HB2 H 1 3.2650 0.0000 . 2 . . . A 11 HIS HB2 . 30197 1 119 . 1 1 11 11 HIS HB3 H 1 3.3200 0.0000 . 2 . . . A 11 HIS HB3 . 30197 1 120 . 1 1 11 11 HIS HD2 H 1 7.2200 0.0000 . 1 . . . A 11 HIS HD2 . 30197 1 121 . 1 1 11 11 HIS HE1 H 1 7.8960 0.0000 . 1 . . . A 11 HIS HE1 . 30197 1 122 . 1 1 11 11 HIS C C 13 175.7495 0.0000 . 1 . . . A 11 HIS C . 30197 1 123 . 1 1 11 11 HIS CA C 13 56.6800 0.0000 . 1 . 18261 . A 11 HIS CA . 30197 1 124 . 1 1 11 11 HIS CB C 13 32.0030 0.0000 . 1 . 19438 . A 11 HIS CB . 30197 1 125 . 1 1 11 11 HIS CD2 C 13 119.7120 0.0000 . 1 . . . A 11 HIS CD2 . 30197 1 126 . 1 1 11 11 HIS CE1 C 13 138.9200 0.0000 . 1 . . . A 11 HIS CE1 . 30197 1 127 . 1 1 11 11 HIS N N 15 119.7690 0.0000 . 1 . 16826 . A 11 HIS N . 30197 1 128 . 1 1 11 11 HIS ND1 N 15 230.7335 0.0000 . 1 . . . A 11 HIS ND1 . 30197 1 129 . 1 1 11 11 HIS NE2 N 15 179.0560 0.0000 . 1 . . . A 11 HIS NE2 . 30197 1 130 . 1 1 12 12 GLY H H 1 8.7720 0.0000 . 1 . 16068 . A 12 GLY H . 30197 1 131 . 1 1 12 12 GLY HA2 H 1 3.5860 0.0000 . 2 . . . A 12 GLY HA2 . 30197 1 132 . 1 1 12 12 GLY HA3 H 1 4.8500 0.0000 . 2 . . . A 12 GLY HA3 . 30197 1 133 . 1 1 12 12 GLY C C 13 173.0782 0.0000 . 1 . . . A 12 GLY C . 30197 1 134 . 1 1 12 12 GLY CA C 13 45.4790 0.0000 . 1 . 18251 . A 12 GLY CA . 30197 1 135 . 1 1 12 12 GLY N N 15 111.6280 0.0000 . 1 . 16070 . A 12 GLY N . 30197 1 136 . 1 1 13 13 PHE H H 1 8.3910 0.0000 . 1 . 15756 . A 13 PHE H . 30197 1 137 . 1 1 13 13 PHE HA H 1 5.1000 0.0000 . 1 . 29311 . A 13 PHE HA . 30197 1 138 . 1 1 13 13 PHE HB2 H 1 3.2350 0.0000 . 2 . . . A 13 PHE HB2 . 30197 1 139 . 1 1 13 13 PHE HB3 H 1 3.0000 0.0000 . 2 . . . A 13 PHE HB3 . 30197 1 140 . 1 1 13 13 PHE HD1 H 1 6.9400 0.0000 . 3 . . . A 13 PHE HD1 . 30197 1 141 . 1 1 13 13 PHE HE1 H 1 6.9250 0.0000 . 3 . . . A 13 PHE HE1 . 30197 1 142 . 1 1 13 13 PHE HZ H 1 6.8000 0.0000 . 1 . . . A 13 PHE HZ . 30197 1 143 . 1 1 13 13 PHE CA C 13 54.0280 0.0000 . 1 . 15757 . A 13 PHE CA . 30197 1 144 . 1 1 13 13 PHE CB C 13 38.6260 0.0000 . 1 . 18369 . A 13 PHE CB . 30197 1 145 . 1 1 13 13 PHE CD1 C 13 133.8300 0.0000 . 3 . . . A 13 PHE CD1 . 30197 1 146 . 1 1 13 13 PHE CE1 C 13 129.6400 0.0000 . 3 . . . A 13 PHE CE1 . 30197 1 147 . 1 1 13 13 PHE CZ C 13 127.5700 0.0000 . 1 . . . A 13 PHE CZ . 30197 1 148 . 1 1 13 13 PHE N N 15 120.0920 0.0000 . 1 . 15758 . A 13 PHE N . 30197 1 149 . 1 1 14 14 PRO HA H 1 4.9120 0.0000 . 1 . . . A 14 PRO HA . 30197 1 150 . 1 1 14 14 PRO HB2 H 1 1.7590 0.0000 . 2 . . . A 14 PRO HB2 . 30197 1 151 . 1 1 14 14 PRO HB3 H 1 1.8790 0.0000 . 2 . . . A 14 PRO HB3 . 30197 1 152 . 1 1 14 14 PRO HG2 H 1 2.1920 0.0000 . 2 . . . A 14 PRO HG2 . 30197 1 153 . 1 1 14 14 PRO HD2 H 1 3.8450 0.0000 . 2 . . . A 14 PRO HD2 . 30197 1 154 . 1 1 14 14 PRO HD3 H 1 3.9700 0.0000 . 2 . . . A 14 PRO HD3 . 30197 1 155 . 1 1 14 14 PRO C C 13 177.2480 0.0000 . 1 . 15238 . A 14 PRO C . 30197 1 156 . 1 1 14 14 PRO CA C 13 61.6490 0.0000 . 1 . . . A 14 PRO CA . 30197 1 157 . 1 1 14 14 PRO CB C 13 32.6710 0.0000 . 1 . 15778 . A 14 PRO CB . 30197 1 158 . 1 1 14 14 PRO CG C 13 26.7840 0.0000 . 1 . . . A 14 PRO CG . 30197 1 159 . 1 1 14 14 PRO CD C 13 50.3560 0.0000 . 1 . . . A 14 PRO CD . 30197 1 160 . 1 1 15 15 VAL H H 1 9.0530 0.0000 . 1 . 15237 . A 15 VAL H . 30197 1 161 . 1 1 15 15 VAL HA H 1 4.2820 0.0000 . 1 . 26635 . A 15 VAL HA . 30197 1 162 . 1 1 15 15 VAL HB H 1 1.8390 0.0000 . 1 . 27658 . A 15 VAL HB . 30197 1 163 . 1 1 15 15 VAL HG11 H 1 0.8450 0.0000 . 2 . 28705 . A 15 VAL HG11 . 30197 1 164 . 1 1 15 15 VAL HG12 H 1 0.8450 0.0000 . 2 . 28705 . A 15 VAL HG12 . 30197 1 165 . 1 1 15 15 VAL HG13 H 1 0.8450 0.0000 . 2 . 28705 . A 15 VAL HG13 . 30197 1 166 . 1 1 15 15 VAL HG21 H 1 0.8450 0.0000 . 2 . 28705 . A 15 VAL HG21 . 30197 1 167 . 1 1 15 15 VAL HG22 H 1 0.8450 0.0000 . 2 . 28705 . A 15 VAL HG22 . 30197 1 168 . 1 1 15 15 VAL HG23 H 1 0.8450 0.0000 . 2 . 28705 . A 15 VAL HG23 . 30197 1 169 . 1 1 15 15 VAL C C 13 173.6312 0.0000 . 1 . . . A 15 VAL C . 30197 1 170 . 1 1 15 15 VAL CA C 13 61.1970 0.0000 . 1 . 15769 . A 15 VAL CA . 30197 1 171 . 1 1 15 15 VAL CB C 13 35.2860 0.0000 . 1 . 15775 . A 15 VAL CB . 30197 1 172 . 1 1 15 15 VAL CG1 C 13 21.8730 0.0000 . 2 . 11930 . A 15 VAL CG1 . 30197 1 173 . 1 1 15 15 VAL CG2 C 13 21.9000 0.0000 . 2 . 11930 . A 15 VAL CG2 . 30197 1 174 . 1 1 15 15 VAL N N 15 119.9540 0.0000 . 1 . 15239 . A 15 VAL N . 30197 1 175 . 1 1 16 16 GLU H H 1 8.3620 0.0000 . 1 . 16343 . A 16 GLU H . 30197 1 176 . 1 1 16 16 GLU HA H 1 5.0440 0.0000 . 1 . 26941 . A 16 GLU HA . 30197 1 177 . 1 1 16 16 GLU HB2 H 1 1.9540 0.0000 . 2 . 29557 . A 16 GLU HB2 . 30197 1 178 . 1 1 16 16 GLU HB3 H 1 1.7940 0.0000 . 2 . 29545 . A 16 GLU HB3 . 30197 1 179 . 1 1 16 16 GLU HG2 H 1 2.1120 0.0000 . 2 . 27643 . A 16 GLU HG2 . 30197 1 180 . 1 1 16 16 GLU C C 13 175.9037 0.0000 . 1 . . . A 16 GLU C . 30197 1 181 . 1 1 16 16 GLU CA C 13 55.5000 0.0000 . 1 . 16347 . A 16 GLU CA . 30197 1 182 . 1 1 16 16 GLU CB C 13 30.4610 0.0000 . 1 . 16353 . A 16 GLU CB . 30197 1 183 . 1 1 16 16 GLU CG C 13 36.4000 0.0000 . 1 . 12377 . A 16 GLU CG . 30197 1 184 . 1 1 16 16 GLU N N 15 126.4180 0.0000 . 1 . 16345 . A 16 GLU N . 30197 1 185 . 1 1 17 17 VAL H H 1 8.7640 0.0000 . 1 . 15834 . A 17 VAL H . 30197 1 186 . 1 1 17 17 VAL HA H 1 4.7210 0.0000 . 1 . 26749 . A 17 VAL HA . 30197 1 187 . 1 1 17 17 VAL HB H 1 2.3290 0.0000 . 1 . 29164 . A 17 VAL HB . 30197 1 188 . 1 1 17 17 VAL HG11 H 1 0.8550 0.0000 . 2 . 29185 . A 17 VAL HG11 . 30197 1 189 . 1 1 17 17 VAL HG12 H 1 0.8550 0.0000 . 2 . 29185 . A 17 VAL HG12 . 30197 1 190 . 1 1 17 17 VAL HG13 H 1 0.8550 0.0000 . 2 . 29185 . A 17 VAL HG13 . 30197 1 191 . 1 1 17 17 VAL HG21 H 1 0.6860 0.0000 . 2 . 28870 . A 17 VAL HG21 . 30197 1 192 . 1 1 17 17 VAL HG22 H 1 0.6860 0.0000 . 2 . 28870 . A 17 VAL HG22 . 30197 1 193 . 1 1 17 17 VAL HG23 H 1 0.6860 0.0000 . 2 . 28870 . A 17 VAL HG23 . 30197 1 194 . 1 1 17 17 VAL C C 13 173.9201 0.0000 . 1 . . . A 17 VAL C . 30197 1 195 . 1 1 17 17 VAL CA C 13 58.7690 0.0000 . 1 . 15829 . A 17 VAL CA . 30197 1 196 . 1 1 17 17 VAL CB C 13 35.6080 0.0000 . 1 . 15835 . A 17 VAL CB . 30197 1 197 . 1 1 17 17 VAL CG1 C 13 22.9000 0.0000 . 2 . 12257 . A 17 VAL CG1 . 30197 1 198 . 1 1 17 17 VAL CG2 C 13 19.1000 0.0000 . 2 . 12260 . A 17 VAL CG2 . 30197 1 199 . 1 1 17 17 VAL N N 15 118.3310 0.0000 . 1 . 15836 . A 17 VAL N . 30197 1 200 . 1 1 18 18 ASP H H 1 8.6230 0.0000 . 1 . 16597 . A 18 ASP H . 30197 1 201 . 1 1 18 18 ASP HA H 1 4.9520 0.0000 . 1 . 27124 . A 18 ASP HA . 30197 1 202 . 1 1 18 18 ASP HB2 H 1 2.8390 0.0000 . 2 . 27286 . A 18 ASP HB2 . 30197 1 203 . 1 1 18 18 ASP HB3 H 1 2.6970 0.0000 . 2 . 27319 . A 18 ASP HB3 . 30197 1 204 . 1 1 18 18 ASP C C 13 177.5003 0.0000 . 1 . . . A 18 ASP C . 30197 1 205 . 1 1 18 18 ASP CA C 13 53.2210 0.0000 . 1 . 16601 . A 18 ASP CA . 30197 1 206 . 1 1 18 18 ASP CB C 13 43.2040 0.0000 . 1 . 12500 . A 18 ASP CB . 30197 1 207 . 1 1 18 18 ASP N N 15 120.8090 0.0000 . 1 . 16599 . A 18 ASP N . 30197 1 208 . 1 1 19 19 SER H H 1 8.7540 0.0000 . 1 . 15996 . A 19 SER H . 30197 1 209 . 1 1 19 19 SER HA H 1 3.9750 0.0000 . 1 . . . A 19 SER HA . 30197 1 210 . 1 1 19 19 SER HB2 H 1 3.8870 0.0000 . 2 . . . A 19 SER HB2 . 30197 1 211 . 1 1 19 19 SER C C 13 173.5215 0.0000 . 1 . . . A 19 SER C . 30197 1 212 . 1 1 19 19 SER CA C 13 62.0890 0.0000 . 1 . 15982 . A 19 SER CA . 30197 1 213 . 1 1 19 19 SER CB C 13 63.3140 0.0000 . 1 . 12512 . A 19 SER CB . 30197 1 214 . 1 1 19 19 SER N N 15 115.9110 0.0000 . 1 . 15998 . A 19 SER N . 30197 1 215 . 1 1 20 20 ASP H H 1 8.0850 0.0000 . 1 . 17370 . A 20 ASP H . 30197 1 216 . 1 1 20 20 ASP HA H 1 4.7400 0.0000 . 1 . 27124 . A 20 ASP HA . 30197 1 217 . 1 1 20 20 ASP HB2 H 1 2.7270 0.0000 . 2 . 27127 . A 20 ASP HB2 . 30197 1 218 . 1 1 20 20 ASP HB3 H 1 2.7800 0.0000 . 2 . 27490 . A 20 ASP HB3 . 30197 1 219 . 1 1 20 20 ASP C C 13 175.9123 0.0000 . 1 . . . A 20 ASP C . 30197 1 220 . 1 1 20 20 ASP CA C 13 53.2720 0.0000 . 1 . 17377 . A 20 ASP CA . 30197 1 221 . 1 1 20 20 ASP CB C 13 40.5960 0.0000 . 1 . 17380 . A 20 ASP CB . 30197 1 222 . 1 1 20 20 ASP N N 15 115.6290 0.0000 . 1 . 17372 . A 20 ASP N . 30197 1 223 . 1 1 21 21 THR H H 1 7.6180 0.0000 . 1 . 16207 . A 21 THR H . 30197 1 224 . 1 1 21 21 THR HA H 1 4.2000 0.0000 . 1 . 29656 . A 21 THR HA . 30197 1 225 . 1 1 21 21 THR HB H 1 4.1110 0.0000 . 1 . . . A 21 THR HB . 30197 1 226 . 1 1 21 21 THR HG21 H 1 1.4120 0.0000 . 1 . . . A 21 THR HG21 . 30197 1 227 . 1 1 21 21 THR HG22 H 1 1.4120 0.0000 . 1 . . . A 21 THR HG22 . 30197 1 228 . 1 1 21 21 THR HG23 H 1 1.4120 0.0000 . 1 . . . A 21 THR HG23 . 30197 1 229 . 1 1 21 21 THR C C 13 173.9567 0.0000 . 1 . . . A 21 THR C . 30197 1 230 . 1 1 21 21 THR CA C 13 64.5780 0.0000 . 1 . 15796 . A 21 THR CA . 30197 1 231 . 1 1 21 21 THR CB C 13 69.8140 0.0000 . 1 . 15793 . A 21 THR CB . 30197 1 232 . 1 1 21 21 THR CG2 C 13 21.8000 0.0000 . 1 . 12080 . A 21 THR CG2 . 30197 1 233 . 1 1 21 21 THR N N 15 119.1650 0.0000 . 1 . 16208 . A 21 THR N . 30197 1 234 . 1 1 22 22 SER H H 1 8.9830 0.0000 . 1 . 15543 . A 22 SER H . 30197 1 235 . 1 1 22 22 SER HA H 1 5.1940 0.0000 . 1 . 26863 . A 22 SER HA . 30197 1 236 . 1 1 22 22 SER HB2 H 1 4.1120 0.0000 . 2 . . . A 22 SER HB2 . 30197 1 237 . 1 1 22 22 SER HB3 H 1 4.6490 0.0000 . 2 . . . A 22 SER HB3 . 30197 1 238 . 1 1 22 22 SER C C 13 175.5415 0.0000 . 1 . . . A 22 SER C . 30197 1 239 . 1 1 22 22 SER CA C 13 57.0130 0.0000 . 1 . 15541 . A 22 SER CA . 30197 1 240 . 1 1 22 22 SER CB C 13 65.9930 0.0000 . 1 . 15538 . A 22 SER CB . 30197 1 241 . 1 1 22 22 SER N N 15 123.3020 0.0000 . 1 . 15545 . A 22 SER N . 30197 1 242 . 1 1 23 23 ILE H H 1 8.8490 0.0000 . 1 . 15144 . A 23 ILE H . 30197 1 243 . 1 1 23 23 ILE HA H 1 3.8370 0.0000 . 1 . 29215 . A 23 ILE HA . 30197 1 244 . 1 1 23 23 ILE HB H 1 2.7090 0.0000 . 1 . . . A 23 ILE HB . 30197 1 245 . 1 1 23 23 ILE HG12 H 1 1.7340 0.0000 . 2 . 29629 . A 23 ILE HG12 . 30197 1 246 . 1 1 23 23 ILE HG13 H 1 1.4060 0.0000 . 2 . . . A 23 ILE HG13 . 30197 1 247 . 1 1 23 23 ILE HG21 H 1 0.8140 0.0000 . 1 . 28906 . A 23 ILE HG21 . 30197 1 248 . 1 1 23 23 ILE HG22 H 1 0.8140 0.0000 . 1 . 28906 . A 23 ILE HG22 . 30197 1 249 . 1 1 23 23 ILE HG23 H 1 0.8140 0.0000 . 1 . 28906 . A 23 ILE HG23 . 30197 1 250 . 1 1 23 23 ILE HD11 H 1 0.6640 0.0000 . 1 . . . A 23 ILE HD11 . 30197 1 251 . 1 1 23 23 ILE HD12 H 1 0.6640 0.0000 . 1 . . . A 23 ILE HD12 . 30197 1 252 . 1 1 23 23 ILE HD13 H 1 0.6640 0.0000 . 1 . . . A 23 ILE HD13 . 30197 1 253 . 1 1 23 23 ILE C C 13 178.7184 0.0000 . 1 . . . A 23 ILE C . 30197 1 254 . 1 1 23 23 ILE CA C 13 61.6390 0.0000 . 1 . 15577 . A 23 ILE CA . 30197 1 255 . 1 1 23 23 ILE CB C 13 33.8830 0.0000 . 1 . 15610 . A 23 ILE CB . 30197 1 256 . 1 1 23 23 ILE CG1 C 13 27.5000 0.0000 . 1 . 12230 . A 23 ILE CG1 . 30197 1 257 . 1 1 23 23 ILE CG2 C 13 17.7000 0.0000 . 1 . 12239 . A 23 ILE CG2 . 30197 1 258 . 1 1 23 23 ILE CD1 C 13 8.8240 0.0000 . 1 . . . A 23 ILE CD1 . 30197 1 259 . 1 1 23 23 ILE N N 15 122.8050 0.0000 . 1 . 15146 . A 23 ILE N . 30197 1 260 . 1 1 24 24 PHE H H 1 8.9640 0.0000 . 1 . 15696 . A 24 PHE H . 30197 1 261 . 1 1 24 24 PHE HA H 1 3.9800 0.0000 . 1 . 29131 . A 24 PHE HA . 30197 1 262 . 1 1 24 24 PHE HB2 H 1 2.9630 0.0000 . 2 . 29428 . A 24 PHE HB2 . 30197 1 263 . 1 1 24 24 PHE HB3 H 1 3.0780 0.0000 . 2 . 29431 . A 24 PHE HB3 . 30197 1 264 . 1 1 24 24 PHE HD1 H 1 7.0690 0.0000 . 3 . . . A 24 PHE HD1 . 30197 1 265 . 1 1 24 24 PHE HE1 H 1 7.2400 0.0000 . 3 . . . A 24 PHE HE1 . 30197 1 266 . 1 1 24 24 PHE C C 13 176.9780 0.0000 . 1 . . . A 24 PHE C . 30197 1 267 . 1 1 24 24 PHE CA C 13 62.7780 0.0000 . 1 . 15688 . A 24 PHE CA . 30197 1 268 . 1 1 24 24 PHE CB C 13 39.4770 0.0000 . 1 . 15697 . A 24 PHE CB . 30197 1 269 . 1 1 24 24 PHE CD1 C 13 131.5710 0.0000 . 3 . . . A 24 PHE CD1 . 30197 1 270 . 1 1 24 24 PHE CE1 C 13 131.4780 0.0000 . 3 . . . A 24 PHE CE1 . 30197 1 271 . 1 1 24 24 PHE N N 15 120.9790 0.0000 . 1 . 15698 . A 24 PHE N . 30197 1 272 . 1 1 25 25 GLN H H 1 8.0720 0.0000 . 1 . 15822 . A 25 GLN H . 30197 1 273 . 1 1 25 25 GLN HA H 1 4.0200 0.0000 . 1 . 26770 . A 25 GLN HA . 30197 1 274 . 1 1 25 25 GLN HB2 H 1 1.6700 0.0000 . 2 . 28219 . A 25 GLN HB2 . 30197 1 275 . 1 1 25 25 GLN HG2 H 1 2.5450 0.0000 . 2 . 29164 . A 25 GLN HG2 . 30197 1 276 . 1 1 25 25 GLN HG3 H 1 1.9290 0.0000 . 2 . 29161 . A 25 GLN HG3 . 30197 1 277 . 1 1 25 25 GLN C C 13 179.1192 0.0000 . 1 . . . A 25 GLN C . 30197 1 278 . 1 1 25 25 GLN CA C 13 59.1480 0.0000 . 1 . 15814 . A 25 GLN CA . 30197 1 279 . 1 1 25 25 GLN CB C 13 28.8460 0.0000 . 1 . 15820 . A 25 GLN CB . 30197 1 280 . 1 1 25 25 GLN CG C 13 35.0000 0.0000 . 1 . 12176 . A 25 GLN CG . 30197 1 281 . 1 1 25 25 GLN N N 15 118.9530 0.0000 . 1 . 15824 . A 25 GLN N . 30197 1 282 . 1 1 26 26 LEU H H 1 8.2630 0.0000 . 1 . 15270 . A 26 LEU H . 30197 1 283 . 1 1 26 26 LEU HA H 1 3.9870 0.0000 . 1 . 26839 . A 26 LEU HA . 30197 1 284 . 1 1 26 26 LEU HB2 H 1 1.3410 0.0000 . 2 . 29395 . A 26 LEU HB2 . 30197 1 285 . 1 1 26 26 LEU HB3 H 1 2.2420 0.0000 . 2 . 29398 . A 26 LEU HB3 . 30197 1 286 . 1 1 26 26 LEU HG H 1 1.5200 0.0000 . 1 . . . A 26 LEU HG . 30197 1 287 . 1 1 26 26 LEU HD11 H 1 0.7540 0.0000 . 2 . 29182 . A 26 LEU HD11 . 30197 1 288 . 1 1 26 26 LEU HD12 H 1 0.7540 0.0000 . 2 . 29182 . A 26 LEU HD12 . 30197 1 289 . 1 1 26 26 LEU HD13 H 1 0.7540 0.0000 . 2 . 29182 . A 26 LEU HD13 . 30197 1 290 . 1 1 26 26 LEU HD21 H 1 0.7420 0.0000 . 2 . 28609 . A 26 LEU HD21 . 30197 1 291 . 1 1 26 26 LEU HD22 H 1 0.7420 0.0000 . 2 . 28609 . A 26 LEU HD22 . 30197 1 292 . 1 1 26 26 LEU HD23 H 1 0.7420 0.0000 . 2 . 28609 . A 26 LEU HD23 . 30197 1 293 . 1 1 26 26 LEU C C 13 178.1047 0.0000 . 1 . . . A 26 LEU C . 30197 1 294 . 1 1 26 26 LEU CA C 13 58.4970 0.0000 . 1 . 15649 . A 26 LEU CA . 30197 1 295 . 1 1 26 26 LEU CB C 13 41.6130 0.0000 . 1 . 15655 . A 26 LEU CB . 30197 1 296 . 1 1 26 26 LEU CG C 13 26.7200 0.0000 . 1 . . . A 26 LEU CG . 30197 1 297 . 1 1 26 26 LEU CD1 C 13 25.8500 0.0000 . 2 . 12422 . A 26 LEU CD1 . 30197 1 298 . 1 1 26 26 LEU CD2 C 13 23.8080 0.0000 . 2 . 12425 . A 26 LEU CD2 . 30197 1 299 . 1 1 26 26 LEU N N 15 122.0560 0.0000 . 1 . 15272 . A 26 LEU N . 30197 1 300 . 1 1 27 27 LYS H H 1 8.3510 0.0000 . 1 . 16221 . A 27 LYS H . 30197 1 301 . 1 1 27 27 LYS HA H 1 3.5760 0.0000 . 1 . 26644 . A 27 LYS HA . 30197 1 302 . 1 1 27 27 LYS HB2 H 1 2.0750 0.0000 . 2 . 29515 . A 27 LYS HB2 . 30197 1 303 . 1 1 27 27 LYS HB3 H 1 1.6130 0.0000 . 2 . 26653 . A 27 LYS HB3 . 30197 1 304 . 1 1 27 27 LYS HG2 H 1 1.6900 0.0000 . 2 . . . A 27 LYS HG2 . 30197 1 305 . 1 1 27 27 LYS HG3 H 1 0.9500 0.0000 . 2 . . . A 27 LYS HG3 . 30197 1 306 . 1 1 27 27 LYS HD2 H 1 1.7060 0.0000 . 2 . . . A 27 LYS HD2 . 30197 1 307 . 1 1 27 27 LYS HD3 H 1 0.9700 0.0000 . 2 . . . A 27 LYS HD3 . 30197 1 308 . 1 1 27 27 LYS CA C 13 60.9570 0.0000 . 1 . 15868 . A 27 LYS CA . 30197 1 309 . 1 1 27 27 LYS CB C 13 32.4730 0.0000 . 1 . 15880 . A 27 LYS CB . 30197 1 310 . 1 1 27 27 LYS CG C 13 27.0780 0.0000 . 1 . 12389 . A 27 LYS CG . 30197 1 311 . 1 1 27 27 LYS CD C 13 27.0780 0.0000 . 1 . 12383 . A 27 LYS CD . 30197 1 312 . 1 1 27 27 LYS CE C 13 43.3810 0.0000 . 1 . 20388 . A 27 LYS CE . 30197 1 313 . 1 1 27 27 LYS N N 15 117.5220 0.0000 . 1 . 16222 . A 27 LYS N . 30197 1 314 . 1 1 28 28 GLU H H 1 7.9520 0.0000 . 1 . 16899 . A 28 GLU H . 30197 1 315 . 1 1 28 28 GLU HA H 1 3.8080 0.0000 . 1 . 29137 . A 28 GLU HA . 30197 1 316 . 1 1 28 28 GLU HB2 H 1 1.8860 0.0000 . 2 . 26683 . A 28 GLU HB2 . 30197 1 317 . 1 1 28 28 GLU HB3 H 1 2.0440 0.0000 . 2 . 29578 . A 28 GLU HB3 . 30197 1 318 . 1 1 28 28 GLU HG2 H 1 1.9940 0.0000 . 2 . 29155 . A 28 GLU HG2 . 30197 1 319 . 1 1 28 28 GLU HG3 H 1 1.7460 0.0000 . 2 . 27613 . A 28 GLU HG3 . 30197 1 320 . 1 1 28 28 GLU C C 13 179.2627 0.0000 . 1 . . . A 28 GLU C . 30197 1 321 . 1 1 28 28 GLU CA C 13 60.1690 0.0000 . 1 . 19436 . A 28 GLU CA . 30197 1 322 . 1 1 28 28 GLU CB C 13 29.9160 0.0000 . 1 . 19434 . A 28 GLU CB . 30197 1 323 . 1 1 28 28 GLU CG C 13 37.3000 0.0000 . 1 . 12317 . A 28 GLU CG . 30197 1 324 . 1 1 28 28 GLU N N 15 118.2590 0.0000 . 1 . 16900 . A 28 GLU N . 30197 1 325 . 1 1 29 29 VAL H H 1 7.8810 0.0000 . 1 . 19404 . A 29 VAL H . 30197 1 326 . 1 1 29 29 VAL HA H 1 3.6630 0.0000 . 1 . 29077 . A 29 VAL HA . 30197 1 327 . 1 1 29 29 VAL HB H 1 2.2930 0.0000 . 1 . 29086 . A 29 VAL HB . 30197 1 328 . 1 1 29 29 VAL HG11 H 1 1.1330 0.0000 . 2 . 28720 . A 29 VAL HG11 . 30197 1 329 . 1 1 29 29 VAL HG12 H 1 1.1330 0.0000 . 2 . 28720 . A 29 VAL HG12 . 30197 1 330 . 1 1 29 29 VAL HG13 H 1 1.1330 0.0000 . 2 . 28720 . A 29 VAL HG13 . 30197 1 331 . 1 1 29 29 VAL HG21 H 1 0.9880 0.0000 . 2 . 29194 . A 29 VAL HG21 . 30197 1 332 . 1 1 29 29 VAL HG22 H 1 0.9880 0.0000 . 2 . 29194 . A 29 VAL HG22 . 30197 1 333 . 1 1 29 29 VAL HG23 H 1 0.9880 0.0000 . 2 . 29194 . A 29 VAL HG23 . 30197 1 334 . 1 1 29 29 VAL C C 13 179.2818 0.0000 . 1 . . . A 29 VAL C . 30197 1 335 . 1 1 29 29 VAL CA C 13 66.5110 0.0000 . 1 . 19405 . A 29 VAL CA . 30197 1 336 . 1 1 29 29 VAL CB C 13 32.0530 0.0000 . 1 . 18666 . A 29 VAL CB . 30197 1 337 . 1 1 29 29 VAL CG1 C 13 22.1880 0.0000 . 2 . 12233 . A 29 VAL CG1 . 30197 1 338 . 1 1 29 29 VAL CG2 C 13 21.2450 0.0000 . 2 . 12236 . A 29 VAL CG2 . 30197 1 339 . 1 1 29 29 VAL N N 15 119.8730 0.0000 . 1 . 19406 . A 29 VAL N . 30197 1 340 . 1 1 30 30 VAL H H 1 7.8460 0.0000 . 1 . 19350 . A 30 VAL H . 30197 1 341 . 1 1 30 30 VAL HA H 1 3.4100 0.0000 . 1 . . . A 30 VAL HA . 30197 1 342 . 1 1 30 30 VAL HB H 1 2.0090 0.0000 . 1 . . . A 30 VAL HB . 30197 1 343 . 1 1 30 30 VAL HG11 H 1 1.0990 0.0000 . 2 . . . A 30 VAL HG11 . 30197 1 344 . 1 1 30 30 VAL HG12 H 1 1.0990 0.0000 . 2 . . . A 30 VAL HG12 . 30197 1 345 . 1 1 30 30 VAL HG13 H 1 1.0990 0.0000 . 2 . . . A 30 VAL HG13 . 30197 1 346 . 1 1 30 30 VAL HG21 H 1 0.8760 0.0000 . 2 . . . A 30 VAL HG21 . 30197 1 347 . 1 1 30 30 VAL HG22 H 1 0.8760 0.0000 . 2 . . . A 30 VAL HG22 . 30197 1 348 . 1 1 30 30 VAL HG23 H 1 0.8760 0.0000 . 2 . . . A 30 VAL HG23 . 30197 1 349 . 1 1 30 30 VAL C C 13 176.6159 0.0000 . 1 . . . A 30 VAL C . 30197 1 350 . 1 1 30 30 VAL CA C 13 66.9450 0.0000 . 1 . 19442 . A 30 VAL CA . 30197 1 351 . 1 1 30 30 VAL CB C 13 31.4660 0.0000 . 1 . 19440 . A 30 VAL CB . 30197 1 352 . 1 1 30 30 VAL CG1 C 13 23.6010 0.0000 . 2 . 12017 . A 30 VAL CG1 . 30197 1 353 . 1 1 30 30 VAL CG2 C 13 22.2250 0.0000 . 2 . 12020 . A 30 VAL CG2 . 30197 1 354 . 1 1 30 30 VAL N N 15 121.0280 0.0000 . 1 . 19352 . A 30 VAL N . 30197 1 355 . 1 1 31 31 ALA H H 1 9.1560 0.0000 . 1 . 16155 . A 31 ALA H . 30197 1 356 . 1 1 31 31 ALA HA H 1 3.8070 0.0000 . 1 . . . A 31 ALA HA . 30197 1 357 . 1 1 31 31 ALA HB1 H 1 1.5880 0.0000 . 1 . . . A 31 ALA HB1 . 30197 1 358 . 1 1 31 31 ALA HB2 H 1 1.5880 0.0000 . 1 . . . A 31 ALA HB2 . 30197 1 359 . 1 1 31 31 ALA HB3 H 1 1.5880 0.0000 . 1 . . . A 31 ALA HB3 . 30197 1 360 . 1 1 31 31 ALA C C 13 180.4261 0.0000 . 1 . . . A 31 ALA C . 30197 1 361 . 1 1 31 31 ALA CA C 13 55.7070 0.0000 . 1 . 19007 . A 31 ALA CA . 30197 1 362 . 1 1 31 31 ALA CB C 13 18.6870 0.0000 . 1 . 19009 . A 31 ALA CB . 30197 1 363 . 1 1 31 31 ALA N N 15 124.1410 0.0000 . 1 . 16156 . A 31 ALA N . 30197 1 364 . 1 1 32 32 LYS H H 1 7.7380 0.0000 . 1 . 17254 . A 32 LYS H . 30197 1 365 . 1 1 32 32 LYS HA H 1 4.0200 0.0000 . 1 . 26770 . A 32 LYS HA . 30197 1 366 . 1 1 32 32 LYS HB2 H 1 1.8850 0.0000 . 2 . 27949 . A 32 LYS HB2 . 30197 1 367 . 1 1 32 32 LYS HG2 H 1 1.4420 0.0000 . 2 . . . A 32 LYS HG2 . 30197 1 368 . 1 1 32 32 LYS HG3 H 1 1.5650 0.0000 . 2 . . . A 32 LYS HG3 . 30197 1 369 . 1 1 32 32 LYS HD2 H 1 1.6700 0.0000 . 2 . 28219 . A 32 LYS HD2 . 30197 1 370 . 1 1 32 32 LYS HE2 H 1 2.9530 0.0000 . 2 . 28213 . A 32 LYS HE2 . 30197 1 371 . 1 1 32 32 LYS C C 13 179.0763 0.0000 . 1 . . . A 32 LYS C . 30197 1 372 . 1 1 32 32 LYS CA C 13 58.6550 0.0000 . 1 . 17255 . A 32 LYS CA . 30197 1 373 . 1 1 32 32 LYS CB C 13 32.2840 0.0000 . 1 . 17258 . A 32 LYS CB . 30197 1 374 . 1 1 32 32 LYS CG C 13 25.2590 0.0000 . 1 . 12353 . A 32 LYS CG . 30197 1 375 . 1 1 32 32 LYS CD C 13 29.1120 0.0000 . 1 . 12362 . A 32 LYS CD . 30197 1 376 . 1 1 32 32 LYS CE C 13 41.9890 0.0000 . 1 . . . A 32 LYS CE . 30197 1 377 . 1 1 32 32 LYS N N 15 116.6700 0.0000 . 1 . 17256 . A 32 LYS N . 30197 1 378 . 1 1 33 33 ARG H H 1 7.4730 0.0000 . 1 . 19072 . A 33 ARG H . 30197 1 379 . 1 1 33 33 ARG HA H 1 3.9230 0.0000 . 1 . 26812 . A 33 ARG HA . 30197 1 380 . 1 1 33 33 ARG HB2 H 1 1.7400 0.0000 . 2 . . . A 33 ARG HB2 . 30197 1 381 . 1 1 33 33 ARG HG2 H 1 1.4050 0.0000 . 2 . . . A 33 ARG HG2 . 30197 1 382 . 1 1 33 33 ARG HD2 H 1 2.6600 0.0000 . 2 . 28096 . A 33 ARG HD2 . 30197 1 383 . 1 1 33 33 ARG HD3 H 1 2.4180 0.0000 . 2 . . . A 33 ARG HD3 . 30197 1 384 . 1 1 33 33 ARG C C 13 178.0401 0.0000 . 1 . . . A 33 ARG C . 30197 1 385 . 1 1 33 33 ARG CA C 13 58.6250 0.0000 . 1 . 19082 . A 33 ARG CA . 30197 1 386 . 1 1 33 33 ARG CB C 13 30.4250 0.0000 . 1 . 19079 . A 33 ARG CB . 30197 1 387 . 1 1 33 33 ARG CG C 13 26.9540 0.0000 . 1 . 12560 . A 33 ARG CG . 30197 1 388 . 1 1 33 33 ARG CD C 13 43.2660 0.0000 . 1 . 12554 . A 33 ARG CD . 30197 1 389 . 1 1 33 33 ARG N N 15 119.1250 0.0000 . 1 . 19074 . A 33 ARG N . 30197 1 390 . 1 1 34 34 GLN H H 1 8.0970 0.0000 . 1 . 16249 . A 34 GLN H . 30197 1 391 . 1 1 34 34 GLN HA H 1 4.0640 0.0000 . 1 . 27064 . A 34 GLN HA . 30197 1 392 . 1 1 34 34 GLN HB2 H 1 1.3470 0.0000 . 2 . . . A 34 GLN HB2 . 30197 1 393 . 1 1 34 34 GLN HB3 H 1 1.8040 0.0000 . 2 . . . A 34 GLN HB3 . 30197 1 394 . 1 1 34 34 GLN HG2 H 1 1.7910 0.0000 . 2 . . . A 34 GLN HG2 . 30197 1 395 . 1 1 34 34 GLN HG3 H 1 0.8000 0.0000 . 2 . . . A 34 GLN HG3 . 30197 1 396 . 1 1 34 34 GLN HE21 H 1 6.3250 0.0000 . 2 . . . A 34 GLN HE21 . 30197 1 397 . 1 1 34 34 GLN HE22 H 1 6.4710 0.0000 . 2 . . . A 34 GLN HE22 . 30197 1 398 . 1 1 34 34 GLN C C 13 176.2521 0.0000 . 1 . . . A 34 GLN C . 30197 1 399 . 1 1 34 34 GLN CA C 13 54.4020 0.0000 . 1 . 16054 . A 34 GLN CA . 30197 1 400 . 1 1 34 34 GLN CB C 13 29.9890 0.0000 . 1 . 16057 . A 34 GLN CB . 30197 1 401 . 1 1 34 34 GLN CG C 13 33.6550 0.0000 . 1 . 12578 . A 34 GLN CG . 30197 1 402 . 1 1 34 34 GLN N N 15 112.5320 0.0000 . 1 . 16250 . A 34 GLN N . 30197 1 403 . 1 1 34 34 GLN NE2 N 15 107.7580 0.0000 . 1 . . . A 34 GLN NE2 . 30197 1 404 . 1 1 35 35 GLY H H 1 8.0190 0.0000 . 1 . 17985 . A 35 GLY H . 30197 1 405 . 1 1 35 35 GLY HA2 H 1 3.8920 0.0000 . 2 . 29350 . A 35 GLY HA2 . 30197 1 406 . 1 1 35 35 GLY C C 13 174.4830 0.0000 . 1 . . . A 35 GLY C . 30197 1 407 . 1 1 35 35 GLY CA C 13 46.9120 0.0000 . 1 . 17989 . A 35 GLY CA . 30197 1 408 . 1 1 35 35 GLY N N 15 110.2020 0.0000 . 1 . 17987 . A 35 GLY N . 30197 1 409 . 1 1 36 36 VAL H H 1 7.5780 0.0000 . 1 . 15126 . A 36 VAL H . 30197 1 410 . 1 1 36 36 VAL HA H 1 4.8270 0.0000 . 1 . . . A 36 VAL HA . 30197 1 411 . 1 1 36 36 VAL HB H 1 2.0150 0.0000 . 1 . . . A 36 VAL HB . 30197 1 412 . 1 1 36 36 VAL HG11 H 1 0.7580 0.0000 . 2 . . . A 36 VAL HG11 . 30197 1 413 . 1 1 36 36 VAL HG12 H 1 0.7580 0.0000 . 2 . . . A 36 VAL HG12 . 30197 1 414 . 1 1 36 36 VAL HG13 H 1 0.7580 0.0000 . 2 . . . A 36 VAL HG13 . 30197 1 415 . 1 1 36 36 VAL HG21 H 1 0.9330 0.0000 . 2 . . . A 36 VAL HG21 . 30197 1 416 . 1 1 36 36 VAL HG22 H 1 0.9330 0.0000 . 2 . . . A 36 VAL HG22 . 30197 1 417 . 1 1 36 36 VAL HG23 H 1 0.9330 0.0000 . 2 . . . A 36 VAL HG23 . 30197 1 418 . 1 1 36 36 VAL CA C 13 57.7160 0.0000 . 1 . 16030 . A 36 VAL CA . 30197 1 419 . 1 1 36 36 VAL CB C 13 33.9060 0.0000 . 1 . 16036 . A 36 VAL CB . 30197 1 420 . 1 1 36 36 VAL CG1 C 13 19.6320 0.0000 . 2 . . . A 36 VAL CG1 . 30197 1 421 . 1 1 36 36 VAL CG2 C 13 21.2600 0.0000 . 2 . . . A 36 VAL CG2 . 30197 1 422 . 1 1 36 36 VAL N N 15 114.3080 0.0000 . 1 . 15128 . A 36 VAL N . 30197 1 423 . 1 1 37 37 PRO HA H 1 4.4080 0.0000 . 1 . . . A 37 PRO HA . 30197 1 424 . 1 1 37 37 PRO HB2 H 1 2.3970 0.0000 . 2 . . . A 37 PRO HB2 . 30197 1 425 . 1 1 37 37 PRO HB3 H 1 1.9120 0.0000 . 2 . . . A 37 PRO HB3 . 30197 1 426 . 1 1 37 37 PRO HG2 H 1 1.9190 0.0000 . 2 . . . A 37 PRO HG2 . 30197 1 427 . 1 1 37 37 PRO HG3 H 1 2.0400 0.0000 . 2 . . . A 37 PRO HG3 . 30197 1 428 . 1 1 37 37 PRO HD2 H 1 3.8010 0.0000 . 2 . . . A 37 PRO HD2 . 30197 1 429 . 1 1 37 37 PRO HD3 H 1 3.3730 0.0000 . 2 . . . A 37 PRO HD3 . 30197 1 430 . 1 1 37 37 PRO C C 13 178.5180 0.0000 . 1 . 15262 . A 37 PRO C . 30197 1 431 . 1 1 37 37 PRO CA C 13 62.6110 0.0000 . 1 . 15364 . A 37 PRO CA . 30197 1 432 . 1 1 37 37 PRO CB C 13 32.4720 0.0000 . 1 . 15394 . A 37 PRO CB . 30197 1 433 . 1 1 37 37 PRO CG C 13 28.2440 0.0000 . 1 . 11945 . A 37 PRO CG . 30197 1 434 . 1 1 37 37 PRO CD C 13 50.9370 0.0000 . 1 . 11909 . A 37 PRO CD . 30197 1 435 . 1 1 38 38 ALA H H 1 8.8550 0.0000 . 1 . 15261 . A 38 ALA H . 30197 1 436 . 1 1 38 38 ALA HA H 1 3.7000 0.0000 . 1 . . . A 38 ALA HA . 30197 1 437 . 1 1 38 38 ALA HB1 H 1 1.1990 0.0000 . 1 . . . A 38 ALA HB1 . 30197 1 438 . 1 1 38 38 ALA HB2 H 1 1.1990 0.0000 . 1 . . . A 38 ALA HB2 . 30197 1 439 . 1 1 38 38 ALA HB3 H 1 1.1990 0.0000 . 1 . . . A 38 ALA HB3 . 30197 1 440 . 1 1 38 38 ALA C C 13 179.4687 0.0000 . 1 . . . A 38 ALA C . 30197 1 441 . 1 1 38 38 ALA CA C 13 55.5090 0.0000 . 1 . 18371 . A 38 ALA CA . 30197 1 442 . 1 1 38 38 ALA CB C 13 18.6190 0.0000 . 1 . 15400 . A 38 ALA CB . 30197 1 443 . 1 1 38 38 ALA N N 15 126.3140 0.0000 . 1 . 15263 . A 38 ALA N . 30197 1 444 . 1 1 39 39 ASP H H 1 8.4770 0.0000 . 1 . 16047 . A 39 ASP H . 30197 1 445 . 1 1 39 39 ASP HA H 1 4.4990 0.0000 . 1 . 29281 . A 39 ASP HA . 30197 1 446 . 1 1 39 39 ASP HB2 H 1 2.8460 0.0000 . 2 . 29422 . A 39 ASP HB2 . 30197 1 447 . 1 1 39 39 ASP HB3 H 1 2.7220 0.0000 . 2 . . . A 39 ASP HB3 . 30197 1 448 . 1 1 39 39 ASP C C 13 177.1312 0.0000 . 1 . . . A 39 ASP C . 30197 1 449 . 1 1 39 39 ASP CA C 13 55.3240 0.0000 . 1 . 19525 . A 39 ASP CA . 30197 1 450 . 1 1 39 39 ASP CB C 13 40.0120 0.0000 . 1 . 19523 . A 39 ASP CB . 30197 1 451 . 1 1 39 39 ASP N N 15 113.1680 0.0000 . 1 . 16049 . A 39 ASP N . 30197 1 452 . 1 1 40 40 GLN H H 1 7.6170 0.0000 . 1 . 19588 . A 40 GLN H . 30197 1 453 . 1 1 40 40 GLN HA H 1 4.3880 0.0000 . 1 . 29296 . A 40 GLN HA . 30197 1 454 . 1 1 40 40 GLN HB2 H 1 1.9080 0.0000 . 2 . . . A 40 GLN HB2 . 30197 1 455 . 1 1 40 40 GLN HB3 H 1 2.5260 0.0000 . 2 . . . A 40 GLN HB3 . 30197 1 456 . 1 1 40 40 GLN HG2 H 1 2.3760 0.0000 . 2 . . . A 40 GLN HG2 . 30197 1 457 . 1 1 40 40 GLN HG3 H 1 2.5260 0.0000 . 2 . . . A 40 GLN HG3 . 30197 1 458 . 1 1 40 40 GLN C C 13 174.8888 0.0000 . 1 . . . A 40 GLN C . 30197 1 459 . 1 1 40 40 GLN CA C 13 55.4000 0.0000 . 1 . 19991 . A 40 GLN CA . 30197 1 460 . 1 1 40 40 GLN CB C 13 29.2860 0.0000 . 1 . 20411 . A 40 GLN CB . 30197 1 461 . 1 1 40 40 GLN CG C 13 34.0910 0.0000 . 1 . 12443 . A 40 GLN CG . 30197 1 462 . 1 1 40 40 GLN N N 15 116.6920 0.0000 . 1 . 19590 . A 40 GLN N . 30197 1 463 . 1 1 41 41 LEU H H 1 7.5130 0.0000 . 1 . 15141 . A 41 LEU H . 30197 1 464 . 1 1 41 41 LEU HA H 1 5.0880 0.0000 . 1 . 27076 . A 41 LEU HA . 30197 1 465 . 1 1 41 41 LEU HB2 H 1 1.0700 0.0000 . 2 . . . A 41 LEU HB2 . 30197 1 466 . 1 1 41 41 LEU HB3 H 1 1.9400 0.0000 . 2 . . . A 41 LEU HB3 . 30197 1 467 . 1 1 41 41 LEU HG H 1 1.4390 0.0000 . 1 . . . A 41 LEU HG . 30197 1 468 . 1 1 41 41 LEU HD11 H 1 0.8030 0.0000 . 2 . . . A 41 LEU HD11 . 30197 1 469 . 1 1 41 41 LEU HD12 H 1 0.8030 0.0000 . 2 . . . A 41 LEU HD12 . 30197 1 470 . 1 1 41 41 LEU HD13 H 1 0.8030 0.0000 . 2 . . . A 41 LEU HD13 . 30197 1 471 . 1 1 41 41 LEU HD21 H 1 0.7510 0.0000 . 2 . . . A 41 LEU HD21 . 30197 1 472 . 1 1 41 41 LEU HD22 H 1 0.7510 0.0000 . 2 . . . A 41 LEU HD22 . 30197 1 473 . 1 1 41 41 LEU HD23 H 1 0.7510 0.0000 . 2 . . . A 41 LEU HD23 . 30197 1 474 . 1 1 41 41 LEU C C 13 176.6711 0.0000 . 1 . . . A 41 LEU C . 30197 1 475 . 1 1 41 41 LEU CA C 13 54.2250 0.0000 . 1 . 20415 . A 41 LEU CA . 30197 1 476 . 1 1 41 41 LEU CB C 13 43.2470 0.0000 . 1 . 20413 . A 41 LEU CB . 30197 1 477 . 1 1 41 41 LEU CG C 13 27.5400 0.0000 . 1 . . . A 41 LEU CG . 30197 1 478 . 1 1 41 41 LEU CD1 C 13 25.9020 0.0000 . 2 . 12290 . A 41 LEU CD1 . 30197 1 479 . 1 1 41 41 LEU CD2 C 13 23.1070 0.0000 . 2 . 12269 . A 41 LEU CD2 . 30197 1 480 . 1 1 41 41 LEU N N 15 117.4240 0.0000 . 1 . 15143 . A 41 LEU N . 30197 1 481 . 1 1 42 42 ARG H H 1 8.9310 0.0000 . 1 . 15750 . A 42 ARG H . 30197 1 482 . 1 1 42 42 ARG HA H 1 4.5420 0.0000 . 1 . 27088 . A 42 ARG HA . 30197 1 483 . 1 1 42 42 ARG HB2 H 1 1.5680 0.0000 . 2 . . . A 42 ARG HB2 . 30197 1 484 . 1 1 42 42 ARG HG2 H 1 1.5650 0.0000 . 2 . . . A 42 ARG HG2 . 30197 1 485 . 1 1 42 42 ARG HD2 H 1 3.0600 0.0000 . 2 . . . A 42 ARG HD2 . 30197 1 486 . 1 1 42 42 ARG HD3 H 1 3.1700 0.0000 . 2 . . . A 42 ARG HD3 . 30197 1 487 . 1 1 42 42 ARG C C 13 174.4251 0.0000 . 1 . . . A 42 ARG C . 30197 1 488 . 1 1 42 42 ARG CA C 13 54.3470 0.0000 . 1 . 18556 . A 42 ARG CA . 30197 1 489 . 1 1 42 42 ARG CB C 13 33.2430 0.0000 . 1 . 18575 . A 42 ARG CB . 30197 1 490 . 1 1 42 42 ARG CG C 13 27.0950 0.0000 . 1 . 12095 . A 42 ARG CG . 30197 1 491 . 1 1 42 42 ARG CD C 13 43.5020 0.0000 . 1 . 12086 . A 42 ARG CD . 30197 1 492 . 1 1 42 42 ARG N N 15 120.3630 0.0000 . 1 . 15752 . A 42 ARG N . 30197 1 493 . 1 1 43 43 VAL H H 1 8.7250 0.0000 . 1 . 15558 . A 43 VAL H . 30197 1 494 . 1 1 43 43 VAL HA H 1 4.7580 0.0000 . 1 . 26617 . A 43 VAL HA . 30197 1 495 . 1 1 43 43 VAL HB H 1 1.9530 0.0000 . 1 . . . A 43 VAL HB . 30197 1 496 . 1 1 43 43 VAL HG11 H 1 0.8770 0.0000 . 2 . . . A 43 VAL HG11 . 30197 1 497 . 1 1 43 43 VAL HG12 H 1 0.8770 0.0000 . 2 . . . A 43 VAL HG12 . 30197 1 498 . 1 1 43 43 VAL HG13 H 1 0.8770 0.0000 . 2 . . . A 43 VAL HG13 . 30197 1 499 . 1 1 43 43 VAL HG21 H 1 0.8460 0.0000 . 2 . . . A 43 VAL HG21 . 30197 1 500 . 1 1 43 43 VAL HG22 H 1 0.8460 0.0000 . 2 . . . A 43 VAL HG22 . 30197 1 501 . 1 1 43 43 VAL HG23 H 1 0.8460 0.0000 . 2 . . . A 43 VAL HG23 . 30197 1 502 . 1 1 43 43 VAL C C 13 173.7677 0.0000 . 1 . . . A 43 VAL C . 30197 1 503 . 1 1 43 43 VAL CA C 13 61.5430 0.0000 . 1 . 18577 . A 43 VAL CA . 30197 1 504 . 1 1 43 43 VAL CB C 13 32.4480 0.0000 . 1 . 18579 . A 43 VAL CB . 30197 1 505 . 1 1 43 43 VAL CG1 C 13 22.3020 0.0000 . 2 . 11828 . A 43 VAL CG1 . 30197 1 506 . 1 1 43 43 VAL CG2 C 13 22.3020 0.0000 . 2 . 11828 . A 43 VAL CG2 . 30197 1 507 . 1 1 43 43 VAL N N 15 123.1770 0.0000 . 1 . 15560 . A 43 VAL N . 30197 1 508 . 1 1 44 44 ILE H H 1 9.3810 0.0000 . 1 . 16125 . A 44 ILE H . 30197 1 509 . 1 1 44 44 ILE HA H 1 4.8800 0.0000 . 1 . 26719 . A 44 ILE HA . 30197 1 510 . 1 1 44 44 ILE HB H 1 1.7920 0.0000 . 1 . . . A 44 ILE HB . 30197 1 511 . 1 1 44 44 ILE HG12 H 1 1.2700 0.0000 . 2 . . . A 44 ILE HG12 . 30197 1 512 . 1 1 44 44 ILE HG13 H 1 0.9800 0.0000 . 2 . . . A 44 ILE HG13 . 30197 1 513 . 1 1 44 44 ILE HG21 H 1 0.6500 0.0000 . 1 . . . A 44 ILE HG21 . 30197 1 514 . 1 1 44 44 ILE HG22 H 1 0.6500 0.0000 . 1 . . . A 44 ILE HG22 . 30197 1 515 . 1 1 44 44 ILE HG23 H 1 0.6500 0.0000 . 1 . . . A 44 ILE HG23 . 30197 1 516 . 1 1 44 44 ILE HD11 H 1 0.5900 0.0000 . 1 . . . A 44 ILE HD11 . 30197 1 517 . 1 1 44 44 ILE HD12 H 1 0.5900 0.0000 . 1 . . . A 44 ILE HD12 . 30197 1 518 . 1 1 44 44 ILE HD13 H 1 0.5900 0.0000 . 1 . . . A 44 ILE HD13 . 30197 1 519 . 1 1 44 44 ILE C C 13 174.8454 0.0000 . 1 . . . A 44 ILE C . 30197 1 520 . 1 1 44 44 ILE CA C 13 59.3050 0.0000 . 1 . 15292 . A 44 ILE CA . 30197 1 521 . 1 1 44 44 ILE CB C 13 40.1310 0.0000 . 1 . 15295 . A 44 ILE CB . 30197 1 522 . 1 1 44 44 ILE CG1 C 13 27.5480 0.0000 . 1 . 11927 . A 44 ILE CG1 . 30197 1 523 . 1 1 44 44 ILE CG2 C 13 17.4910 0.0000 . 1 . 11897 . A 44 ILE CG2 . 30197 1 524 . 1 1 44 44 ILE CD1 C 13 12.4090 0.0000 . 1 . 11876 . A 44 ILE CD1 . 30197 1 525 . 1 1 44 44 ILE N N 15 128.7590 0.0000 . 1 . 16126 . A 44 ILE N . 30197 1 526 . 1 1 45 45 PHE H H 1 9.1760 0.0000 . 1 . 16307 . A 45 PHE H . 30197 1 527 . 1 1 45 45 PHE HA H 1 5.0280 0.0000 . 1 . . . A 45 PHE HA . 30197 1 528 . 1 1 45 45 PHE HB2 H 1 2.9740 0.0000 . 2 . . . A 45 PHE HB2 . 30197 1 529 . 1 1 45 45 PHE HD1 H 1 7.3500 0.0000 . 3 . . . A 45 PHE HD1 . 30197 1 530 . 1 1 45 45 PHE HE1 H 1 7.3900 0.0000 . 3 . . . A 45 PHE HE1 . 30197 1 531 . 1 1 45 45 PHE HZ H 1 7.4200 0.0000 . 1 . . . A 45 PHE HZ . 30197 1 532 . 1 1 45 45 PHE C C 13 174.6714 0.0000 . 1 . . . A 45 PHE C . 30197 1 533 . 1 1 45 45 PHE CA C 13 57.0510 0.0000 . 1 . 16311 . A 45 PHE CA . 30197 1 534 . 1 1 45 45 PHE CB C 13 43.6440 0.0000 . 1 . 16314 . A 45 PHE CB . 30197 1 535 . 1 1 45 45 PHE CD1 C 13 132.1080 0.0000 . 3 . . . A 45 PHE CD1 . 30197 1 536 . 1 1 45 45 PHE CE1 C 13 132.1610 0.0000 . 3 . . . A 45 PHE CE1 . 30197 1 537 . 1 1 45 45 PHE CZ C 13 130.5200 0.0000 . 1 . . . A 45 PHE CZ . 30197 1 538 . 1 1 45 45 PHE N N 15 126.4440 0.0000 . 1 . 16309 . A 45 PHE N . 30197 1 539 . 1 1 46 46 ALA H H 1 9.1100 0.0000 . 1 . 15129 . A 46 ALA H . 30197 1 540 . 1 1 46 46 ALA HA H 1 3.7970 0.0000 . 1 . 29326 . A 46 ALA HA . 30197 1 541 . 1 1 46 46 ALA HB1 H 1 1.0160 0.0000 . 1 . 28960 . A 46 ALA HB1 . 30197 1 542 . 1 1 46 46 ALA HB2 H 1 1.0160 0.0000 . 1 . 28960 . A 46 ALA HB2 . 30197 1 543 . 1 1 46 46 ALA HB3 H 1 1.0160 0.0000 . 1 . 28960 . A 46 ALA HB3 . 30197 1 544 . 1 1 46 46 ALA C C 13 177.5685 0.0000 . 1 . . . A 46 ALA C . 30197 1 545 . 1 1 46 46 ALA CA C 13 52.7130 0.0000 . 1 . 16096 . A 46 ALA CA . 30197 1 546 . 1 1 46 46 ALA CB C 13 16.8640 0.0000 . 1 . 16108 . A 46 ALA CB . 30197 1 547 . 1 1 46 46 ALA N N 15 133.0108 0.0000 . 1 . 15131 . A 46 ALA N . 30197 1 548 . 1 1 47 47 GLY H H 1 8.4310 0.0000 . 1 . 16364 . A 47 GLY H . 30197 1 549 . 1 1 47 47 GLY HA2 H 1 3.4530 0.0000 . 2 . . . A 47 GLY HA2 . 30197 1 550 . 1 1 47 47 GLY HA3 H 1 4.0880 0.0000 . 2 . . . A 47 GLY HA3 . 30197 1 551 . 1 1 47 47 GLY C C 13 173.7149 0.0000 . 1 . . . A 47 GLY C . 30197 1 552 . 1 1 47 47 GLY CA C 13 45.4560 0.0000 . 1 . 18190 . A 47 GLY CA . 30197 1 553 . 1 1 47 47 GLY N N 15 102.6970 0.0000 . 1 . 16366 . A 47 GLY N . 30197 1 554 . 1 1 48 48 LYS H H 1 7.9250 0.0000 . 1 . 16185 . A 48 LYS H . 30197 1 555 . 1 1 48 48 LYS HA H 1 4.6700 0.0000 . 1 . 27034 . A 48 LYS HA . 30197 1 556 . 1 1 48 48 LYS HB2 H 1 1.9090 0.0000 . 2 . . . A 48 LYS HB2 . 30197 1 557 . 1 1 48 48 LYS HB3 H 1 1.9490 0.0000 . 2 . . . A 48 LYS HB3 . 30197 1 558 . 1 1 48 48 LYS HG2 H 1 1.5000 0.0000 . 2 . . . A 48 LYS HG2 . 30197 1 559 . 1 1 48 48 LYS HD3 H 1 1.7950 0.0000 . 2 . . . A 48 LYS HD3 . 30197 1 560 . 1 1 48 48 LYS HE2 H 1 3.0910 0.0000 . 2 . . . A 48 LYS HE2 . 30197 1 561 . 1 1 48 48 LYS C C 13 174.3623 0.0000 . 1 . . . A 48 LYS C . 30197 1 562 . 1 1 48 48 LYS CA C 13 54.8310 0.0000 . 1 . 18563 . A 48 LYS CA . 30197 1 563 . 1 1 48 48 LYS CB C 13 35.2590 0.0000 . 1 . 18565 . A 48 LYS CB . 30197 1 564 . 1 1 48 48 LYS CG C 13 24.4960 0.0000 . 1 . 12134 . A 48 LYS CG . 30197 1 565 . 1 1 48 48 LYS CD C 13 29.1510 0.0000 . 1 . 12125 . A 48 LYS CD . 30197 1 566 . 1 1 48 48 LYS CE C 13 42.3710 0.0000 . 1 . 12116 . A 48 LYS CE . 30197 1 567 . 1 1 48 48 LYS N N 15 121.5330 0.0000 . 1 . 16186 . A 48 LYS N . 30197 1 568 . 1 1 49 49 GLU H H 1 8.6010 0.0000 . 1 . 15588 . A 49 GLU H . 30197 1 569 . 1 1 49 49 GLU HA H 1 5.0440 0.0000 . 1 . 26941 . A 49 GLU HA . 30197 1 570 . 1 1 49 49 GLU HB2 H 1 1.7720 0.0000 . 2 . 26950 . A 49 GLU HB2 . 30197 1 571 . 1 1 49 49 GLU HB3 H 1 1.9560 0.0000 . 2 . 26947 . A 49 GLU HB3 . 30197 1 572 . 1 1 49 49 GLU HG2 H 1 2.1130 0.0000 . 2 . 26944 . A 49 GLU HG2 . 30197 1 573 . 1 1 49 49 GLU C C 13 176.8019 0.0000 . 1 . . . A 49 GLU C . 30197 1 574 . 1 1 49 49 GLU CA C 13 55.6780 0.0000 . 1 . 18567 . A 49 GLU CA . 30197 1 575 . 1 1 49 49 GLU CB C 13 30.3890 0.0000 . 1 . 18569 . A 49 GLU CB . 30197 1 576 . 1 1 49 49 GLU CG C 13 36.6400 0.0000 . 1 . 11888 . A 49 GLU CG . 30197 1 577 . 1 1 49 49 GLU N N 15 122.8160 0.0000 . 1 . 15590 . A 49 GLU N . 30197 1 578 . 1 1 50 50 LEU H H 1 8.7800 0.0000 . 1 . 16135 . A 50 LEU H . 30197 1 579 . 1 1 50 50 LEU HA H 1 4.5970 0.0000 . 1 . 27076 . A 50 LEU HA . 30197 1 580 . 1 1 50 50 LEU HB2 H 1 1.5930 0.0000 . 2 . . . A 50 LEU HB2 . 30197 1 581 . 1 1 50 50 LEU HB3 H 1 1.7260 0.0000 . 2 . . . A 50 LEU HB3 . 30197 1 582 . 1 1 50 50 LEU HG H 1 1.9270 0.0000 . 1 . . . A 50 LEU HG . 30197 1 583 . 1 1 50 50 LEU HD11 H 1 1.0160 0.0000 . 2 . . . A 50 LEU HD11 . 30197 1 584 . 1 1 50 50 LEU HD12 H 1 1.0160 0.0000 . 2 . . . A 50 LEU HD12 . 30197 1 585 . 1 1 50 50 LEU HD13 H 1 1.0160 0.0000 . 2 . . . A 50 LEU HD13 . 30197 1 586 . 1 1 50 50 LEU HD21 H 1 1.1510 0.0000 . 2 . . . A 50 LEU HD21 . 30197 1 587 . 1 1 50 50 LEU HD22 H 1 1.1510 0.0000 . 2 . . . A 50 LEU HD22 . 30197 1 588 . 1 1 50 50 LEU HD23 H 1 1.1510 0.0000 . 2 . . . A 50 LEU HD23 . 30197 1 589 . 1 1 50 50 LEU C C 13 175.6860 0.0000 . 1 . . . A 50 LEU C . 30197 1 590 . 1 1 50 50 LEU CA C 13 53.7520 0.0000 . 1 . 16117 . A 50 LEU CA . 30197 1 591 . 1 1 50 50 LEU CB C 13 42.6670 0.0000 . 1 . 15361 . A 50 LEU CB . 30197 1 592 . 1 1 50 50 LEU CG C 13 27.0520 0.0000 . 1 . . . A 50 LEU CG . 30197 1 593 . 1 1 50 50 LEU CD1 C 13 26.1750 0.0000 . 2 . 12131 . A 50 LEU CD1 . 30197 1 594 . 1 1 50 50 LEU CD2 C 13 22.4540 0.0000 . 2 . 12143 . A 50 LEU CD2 . 30197 1 595 . 1 1 50 50 LEU N N 15 126.5840 0.0000 . 1 . 16136 . A 50 LEU N . 30197 1 596 . 1 1 51 51 ARG H H 1 5.8290 0.0000 . 1 . 16175 . A 51 ARG H . 30197 1 597 . 1 1 51 51 ARG HA H 1 3.9170 0.0000 . 1 . . . A 51 ARG HA . 30197 1 598 . 1 1 51 51 ARG HB2 H 1 1.2270 0.0000 . 2 . . . A 51 ARG HB2 . 30197 1 599 . 1 1 51 51 ARG HB3 H 1 0.0790 0.0000 . 2 . . . A 51 ARG HB3 . 30197 1 600 . 1 1 51 51 ARG HG2 H 1 0.9820 0.0000 . 2 . . . A 51 ARG HG2 . 30197 1 601 . 1 1 51 51 ARG HG3 H 1 1.1200 0.0000 . 2 . . . A 51 ARG HG3 . 30197 1 602 . 1 1 51 51 ARG HD2 H 1 2.7780 0.0000 . 2 . . . A 51 ARG HD2 . 30197 1 603 . 1 1 51 51 ARG HD3 H 1 2.9870 0.0000 . 2 . . . A 51 ARG HD3 . 30197 1 604 . 1 1 51 51 ARG C C 13 176.8954 0.0000 . 1 . . . A 51 ARG C . 30197 1 605 . 1 1 51 51 ARG CA C 13 55.4840 0.0000 . 1 . 18557 . A 51 ARG CA . 30197 1 606 . 1 1 51 51 ARG CB C 13 31.2470 0.0000 . 1 . 18559 . A 51 ARG CB . 30197 1 607 . 1 1 51 51 ARG CG C 13 27.2250 0.0000 . 1 . 12410 . A 51 ARG CG . 30197 1 608 . 1 1 51 51 ARG CD C 13 43.2320 0.0000 . 1 . 12404 . A 51 ARG CD . 30197 1 609 . 1 1 51 51 ARG N N 15 122.8040 0.0000 . 1 . 16176 . A 51 ARG N . 30197 1 610 . 1 1 52 52 ASN H H 1 8.3910 0.0000 . 1 . 15861 . A 52 ASN H . 30197 1 611 . 1 1 52 52 ASN HA H 1 4.4190 0.0000 . 1 . 29293 . A 52 ASN HA . 30197 1 612 . 1 1 52 52 ASN HB2 H 1 2.8110 0.0000 . 2 . . . A 52 ASN HB2 . 30197 1 613 . 1 1 52 52 ASN C C 13 175.7294 0.0000 . 1 . . . A 52 ASN C . 30197 1 614 . 1 1 52 52 ASN CA C 13 55.2690 0.0000 . 1 . 18505 . A 52 ASN CA . 30197 1 615 . 1 1 52 52 ASN CB C 13 39.6000 0.0000 . 1 . 18503 . A 52 ASN CB . 30197 1 616 . 1 1 52 52 ASN N N 15 117.7540 0.0000 . 1 . 15863 . A 52 ASN N . 30197 1 617 . 1 1 53 53 ASP H H 1 8.5110 0.0000 . 1 . 16253 . A 53 ASP H . 30197 1 618 . 1 1 53 53 ASP HA H 1 4.6850 0.0000 . 1 . . . A 53 ASP HA . 30197 1 619 . 1 1 53 53 ASP HB2 H 1 2.7000 0.0000 . 2 . . . A 53 ASP HB2 . 30197 1 620 . 1 1 53 53 ASP HB3 H 1 2.8490 0.0000 . 2 . . . A 53 ASP HB3 . 30197 1 621 . 1 1 53 53 ASP C C 13 177.0004 0.0000 . 1 . . . A 53 ASP C . 30197 1 622 . 1 1 53 53 ASP CA C 13 53.5500 0.0000 . 1 . 16066 . A 53 ASP CA . 30197 1 623 . 1 1 53 53 ASP CB C 13 39.8570 0.0000 . 1 . 18503 . A 53 ASP CB . 30197 1 624 . 1 1 53 53 ASP N N 15 111.6100 0.0000 . 1 . 16254 . A 53 ASP N . 30197 1 625 . 1 1 54 54 TRP H H 1 7.6630 0.0000 . 1 . 16173 . A 54 TRP H . 30197 1 626 . 1 1 54 54 TRP HA H 1 5.1590 0.0000 . 1 . 29287 . A 54 TRP HA . 30197 1 627 . 1 1 54 54 TRP HB2 H 1 3.1960 0.0000 . 2 . . . A 54 TRP HB2 . 30197 1 628 . 1 1 54 54 TRP HB3 H 1 3.4010 0.0000 . 2 . . . A 54 TRP HB3 . 30197 1 629 . 1 1 54 54 TRP HD1 H 1 7.1300 0.0000 . 1 . . . A 54 TRP HD1 . 30197 1 630 . 1 1 54 54 TRP HE1 H 1 10.0780 0.0000 . 1 . . . A 54 TRP HE1 . 30197 1 631 . 1 1 54 54 TRP HE3 H 1 7.8200 0.0000 . 1 . . . A 54 TRP HE3 . 30197 1 632 . 1 1 54 54 TRP HZ2 H 1 7.6000 0.0000 . 1 . . . A 54 TRP HZ2 . 30197 1 633 . 1 1 54 54 TRP HZ3 H 1 7.3730 0.0000 . 1 . . . A 54 TRP HZ3 . 30197 1 634 . 1 1 54 54 TRP HH2 H 1 7.4140 0.0000 . 1 . . . A 54 TRP HH2 . 30197 1 635 . 1 1 54 54 TRP C C 13 175.4795 0.0000 . 1 . . . A 54 TRP C . 30197 1 636 . 1 1 54 54 TRP CA C 13 55.3370 0.0000 . 1 . 15592 . A 54 TRP CA . 30197 1 637 . 1 1 54 54 TRP CB C 13 29.8360 0.0000 . 1 . 15619 . A 54 TRP CB . 30197 1 638 . 1 1 54 54 TRP CD1 C 13 125.4150 0.0000 . 1 . . . A 54 TRP CD1 . 30197 1 639 . 1 1 54 54 TRP CE3 C 13 120.1570 0.0000 . 1 . . . A 54 TRP CE3 . 30197 1 640 . 1 1 54 54 TRP CZ2 C 13 115.6000 0.0000 . 1 . . . A 54 TRP CZ2 . 30197 1 641 . 1 1 54 54 TRP CZ3 C 13 122.1680 0.0000 . 1 . . . A 54 TRP CZ3 . 30197 1 642 . 1 1 54 54 TRP CH2 C 13 125.2520 0.0000 . 1 . . . A 54 TRP CH2 . 30197 1 643 . 1 1 54 54 TRP N N 15 122.8010 0.0000 . 1 . 16174 . A 54 TRP N . 30197 1 644 . 1 1 54 54 TRP NE1 N 15 128.9930 0.0000 . 1 . . . A 54 TRP NE1 . 30197 1 645 . 1 1 55 55 THR H H 1 8.5110 0.0000 . 1 . 17567 . A 55 THR H . 30197 1 646 . 1 1 55 55 THR HA H 1 5.1380 0.0000 . 1 . . . A 55 THR HA . 30197 1 647 . 1 1 55 55 THR HB H 1 4.4630 0.0000 . 1 . . . A 55 THR HB . 30197 1 648 . 1 1 55 55 THR HG21 H 1 1.1730 0.0000 . 1 . . . A 55 THR HG21 . 30197 1 649 . 1 1 55 55 THR HG22 H 1 1.1730 0.0000 . 1 . . . A 55 THR HG22 . 30197 1 650 . 1 1 55 55 THR HG23 H 1 1.1730 0.0000 . 1 . . . A 55 THR HG23 . 30197 1 651 . 1 1 55 55 THR C C 13 176.5040 0.0000 . 1 . . . A 55 THR C . 30197 1 652 . 1 1 55 55 THR CA C 13 59.7950 0.0000 . 1 . 17571 . A 55 THR CA . 30197 1 653 . 1 1 55 55 THR CB C 13 71.8660 0.0000 . 1 . 17568 . A 55 THR CB . 30197 1 654 . 1 1 55 55 THR CG2 C 13 22.0290 0.0000 . 1 . 12293 . A 55 THR CG2 . 30197 1 655 . 1 1 55 55 THR N N 15 109.9580 0.0000 . 1 . 17569 . A 55 THR N . 30197 1 656 . 1 1 56 56 VAL H H 1 8.6250 0.0000 . 1 . 15744 . A 56 VAL H . 30197 1 657 . 1 1 56 56 VAL HA H 1 3.4850 0.0000 . 1 . 29083 . A 56 VAL HA . 30197 1 658 . 1 1 56 56 VAL HB H 1 2.2360 0.0000 . 1 . 29086 . A 56 VAL HB . 30197 1 659 . 1 1 56 56 VAL HG11 H 1 0.9770 0.0000 . 2 . . . A 56 VAL HG11 . 30197 1 660 . 1 1 56 56 VAL HG12 H 1 0.9770 0.0000 . 2 . . . A 56 VAL HG12 . 30197 1 661 . 1 1 56 56 VAL HG13 H 1 0.9770 0.0000 . 2 . . . A 56 VAL HG13 . 30197 1 662 . 1 1 56 56 VAL HG21 H 1 0.8140 0.0000 . 2 . . . A 56 VAL HG21 . 30197 1 663 . 1 1 56 56 VAL HG22 H 1 0.8140 0.0000 . 2 . . . A 56 VAL HG22 . 30197 1 664 . 1 1 56 56 VAL HG23 H 1 0.8140 0.0000 . 2 . . . A 56 VAL HG23 . 30197 1 665 . 1 1 56 56 VAL C C 13 178.2379 0.0000 . 1 . . . A 56 VAL C . 30197 1 666 . 1 1 56 56 VAL CA C 13 66.7680 0.0000 . 1 . 18364 . A 56 VAL CA . 30197 1 667 . 1 1 56 56 VAL CB C 13 31.7680 0.0000 . 1 . 18366 . A 56 VAL CB . 30197 1 668 . 1 1 56 56 VAL CG1 C 13 21.8240 0.0000 . 2 . 12428 . A 56 VAL CG1 . 30197 1 669 . 1 1 56 56 VAL CG2 C 13 21.8240 0.0000 . 2 . 12428 . A 56 VAL CG2 . 30197 1 670 . 1 1 56 56 VAL N N 15 120.2590 0.0000 . 1 . 15746 . A 56 VAL N . 30197 1 671 . 1 1 57 57 GLN H H 1 8.4300 0.0000 . 1 . 16219 . A 57 GLN H . 30197 1 672 . 1 1 57 57 GLN HA H 1 4.1770 0.0000 . 1 . 26794 . A 57 GLN HA . 30197 1 673 . 1 1 57 57 GLN HB2 H 1 2.1850 0.0000 . 2 . 26800 . A 57 GLN HB2 . 30197 1 674 . 1 1 57 57 GLN HB3 H 1 1.9680 0.0000 . 2 . . . A 57 GLN HB3 . 30197 1 675 . 1 1 57 57 GLN HG2 H 1 2.3150 0.0000 . 2 . . . A 57 GLN HG2 . 30197 1 676 . 1 1 57 57 GLN C C 13 177.8367 0.0000 . 1 . . . A 57 GLN C . 30197 1 677 . 1 1 57 57 GLN CA C 13 58.3890 0.0000 . 1 . 15874 . A 57 GLN CA . 30197 1 678 . 1 1 57 57 GLN CB C 13 28.9930 0.0000 . 1 . 15886 . A 57 GLN CB . 30197 1 679 . 1 1 57 57 GLN CG C 13 33.3720 0.0000 . 1 . 12449 . A 57 GLN CG . 30197 1 680 . 1 1 57 57 GLN N N 15 117.5570 0.0000 . 1 . 16220 . A 57 GLN N . 30197 1 681 . 1 1 58 58 ASN H H 1 7.8900 0.0000 . 1 . 17194 . A 58 ASN H . 30197 1 682 . 1 1 58 58 ASN HA H 1 4.6460 0.0000 . 1 . 29311 . A 58 ASN HA . 30197 1 683 . 1 1 58 58 ASN HB2 H 1 2.8530 0.0000 . 2 . . . A 58 ASN HB2 . 30197 1 684 . 1 1 58 58 ASN HB3 H 1 2.7400 0.0000 . 2 . . . A 58 ASN HB3 . 30197 1 685 . 1 1 58 58 ASN HD21 H 1 7.4440 0.0000 . 2 . . . A 58 ASN HD21 . 30197 1 686 . 1 1 58 58 ASN HD22 H 1 6.8380 0.0000 . 2 . . . A 58 ASN HD22 . 30197 1 687 . 1 1 58 58 ASN C C 13 176.3564 0.0000 . 1 . . . A 58 ASN C . 30197 1 688 . 1 1 58 58 ASN CA C 13 54.3610 0.0000 . 1 . 17198 . A 58 ASN CA . 30197 1 689 . 1 1 58 58 ASN CB C 13 38.5510 0.0000 . 1 . 17201 . A 58 ASN CB . 30197 1 690 . 1 1 58 58 ASN N N 15 117.2560 0.0000 . 1 . 17196 . A 58 ASN N . 30197 1 691 . 1 1 58 58 ASN ND2 N 15 112.2530 0.0000 . 1 . . . A 58 ASN ND2 . 30197 1 692 . 1 1 59 59 CYS H H 1 7.6100 0.0000 . 1 . 17393 . A 59 CYS H . 30197 1 693 . 1 1 59 59 CYS HA H 1 4.4040 0.0000 . 1 . . . A 59 CYS HA . 30197 1 694 . 1 1 59 59 CYS HB2 H 1 2.8100 0.0000 . 2 . . . A 59 CYS HB2 . 30197 1 695 . 1 1 59 59 CYS C C 13 172.9468 0.0000 . 1 . . . A 59 CYS C . 30197 1 696 . 1 1 59 59 CYS CA C 13 59.9400 0.0000 . 1 . . . A 59 CYS CA . 30197 1 697 . 1 1 59 59 CYS CB C 13 28.4810 0.0000 . 1 . 17403 . A 59 CYS CB . 30197 1 698 . 1 1 59 59 CYS N N 15 115.5230 0.0000 . 1 . 17395 . A 59 CYS N . 30197 1 699 . 1 1 60 60 ASP H H 1 7.9690 0.0000 . 1 . 17120 . A 60 ASP H . 30197 1 700 . 1 1 60 60 ASP HA H 1 4.4630 0.0000 . 1 . 26965 . A 60 ASP HA . 30197 1 701 . 1 1 60 60 ASP HB2 H 1 2.9360 0.0000 . 2 . . . A 60 ASP HB2 . 30197 1 702 . 1 1 60 60 ASP HB3 H 1 2.6680 0.0000 . 2 . . . A 60 ASP HB3 . 30197 1 703 . 1 1 60 60 ASP C C 13 176.1160 0.0000 . 1 . . . A 60 ASP C . 30197 1 704 . 1 1 60 60 ASP CA C 13 55.3940 0.0000 . 1 . 17121 . A 60 ASP CA . 30197 1 705 . 1 1 60 60 ASP CB C 13 39.5400 0.0000 . 1 . 17124 . A 60 ASP CB . 30197 1 706 . 1 1 60 60 ASP N N 15 118.0910 0.0000 . 1 . 17122 . A 60 ASP N . 30197 1 707 . 1 1 61 61 LEU H H 1 7.7190 0.0000 . 1 . 15192 . A 61 LEU H . 30197 1 708 . 1 1 61 61 LEU HA H 1 3.8050 0.0000 . 1 . 26893 . A 61 LEU HA . 30197 1 709 . 1 1 61 61 LEU HB2 H 1 1.4840 0.0000 . 2 . . . A 61 LEU HB2 . 30197 1 710 . 1 1 61 61 LEU HB3 H 1 1.3470 0.0000 . 2 . . . A 61 LEU HB3 . 30197 1 711 . 1 1 61 61 LEU HG H 1 1.4320 0.0000 . 1 . . . A 61 LEU HG . 30197 1 712 . 1 1 61 61 LEU HD11 H 1 0.6150 0.0000 . 2 . . . A 61 LEU HD11 . 30197 1 713 . 1 1 61 61 LEU HD12 H 1 0.6150 0.0000 . 2 . . . A 61 LEU HD12 . 30197 1 714 . 1 1 61 61 LEU HD13 H 1 0.6150 0.0000 . 2 . . . A 61 LEU HD13 . 30197 1 715 . 1 1 61 61 LEU HD21 H 1 0.2720 0.0000 . 2 . . . A 61 LEU HD21 . 30197 1 716 . 1 1 61 61 LEU HD22 H 1 0.2720 0.0000 . 2 . . . A 61 LEU HD22 . 30197 1 717 . 1 1 61 61 LEU HD23 H 1 0.2720 0.0000 . 2 . . . A 61 LEU HD23 . 30197 1 718 . 1 1 61 61 LEU C C 13 176.7440 0.0000 . 1 . . . A 61 LEU C . 30197 1 719 . 1 1 61 61 LEU CA C 13 56.3550 0.0000 . 1 . 18182 . A 61 LEU CA . 30197 1 720 . 1 1 61 61 LEU CB C 13 41.6000 0.0000 . 1 . 15967 . A 61 LEU CB . 30197 1 721 . 1 1 61 61 LEU CG C 13 26.8130 0.0000 . 1 . . . A 61 LEU CG . 30197 1 722 . 1 1 61 61 LEU CD1 C 13 25.6540 0.0000 . 2 . 12464 . A 61 LEU CD1 . 30197 1 723 . 1 1 61 61 LEU CD2 C 13 22.5560 0.0000 . 2 . 12467 . A 61 LEU CD2 . 30197 1 724 . 1 1 61 61 LEU N N 15 116.3460 0.0000 . 1 . 15194 . A 61 LEU N . 30197 1 725 . 1 1 62 62 ASP H H 1 8.2450 0.0000 . 1 . 15936 . A 62 ASP H . 30197 1 726 . 1 1 62 62 ASP HA H 1 4.5460 0.0000 . 1 . 29311 . A 62 ASP HA . 30197 1 727 . 1 1 62 62 ASP HB2 H 1 2.6500 0.0000 . 2 . . . A 62 ASP HB2 . 30197 1 728 . 1 1 62 62 ASP HB3 H 1 2.8530 0.0000 . 2 . . . A 62 ASP HB3 . 30197 1 729 . 1 1 62 62 ASP C C 13 176.4978 0.0000 . 1 . . . A 62 ASP C . 30197 1 730 . 1 1 62 62 ASP CA C 13 54.2040 0.0000 . 1 . 18825 . A 62 ASP CA . 30197 1 731 . 1 1 62 62 ASP CB C 13 40.6200 0.0000 . 1 . 18827 . A 62 ASP CB . 30197 1 732 . 1 1 62 62 ASP N N 15 116.8850 0.0000 . 1 . 15938 . A 62 ASP N . 30197 1 733 . 1 1 63 63 GLN H H 1 7.9630 0.0000 . 1 . 16229 . A 63 GLN H . 30197 1 734 . 1 1 63 63 GLN HA H 1 4.3840 0.0000 . 1 . . . A 63 GLN HA . 30197 1 735 . 1 1 63 63 GLN HB2 H 1 2.1020 0.0000 . 2 . . . A 63 GLN HB2 . 30197 1 736 . 1 1 63 63 GLN HB3 H 1 2.3640 0.0000 . 2 . . . A 63 GLN HB3 . 30197 1 737 . 1 1 63 63 GLN HG2 H 1 2.3850 0.0000 . 2 . . . A 63 GLN HG2 . 30197 1 738 . 1 1 63 63 GLN HG3 H 1 2.4320 0.0000 . 2 . . . A 63 GLN HG3 . 30197 1 739 . 1 1 63 63 GLN CA C 13 56.3450 0.0000 . 1 . 15922 . A 63 GLN CA . 30197 1 740 . 1 1 63 63 GLN CB C 13 29.3000 0.0000 . 1 . 15934 . A 63 GLN CB . 30197 1 741 . 1 1 63 63 GLN CG C 13 34.1160 0.0000 . 1 . 12440 . A 63 GLN CG . 30197 1 742 . 1 1 63 63 GLN N N 15 117.0830 0.0000 . 1 . 16230 . A 63 GLN N . 30197 1 743 . 1 1 64 64 GLN H H 1 8.0200 0.0000 . 1 . 16223 . A 64 GLN H . 30197 1 744 . 1 1 64 64 GLN HA H 1 4.4630 0.0000 . 1 . 26965 . A 64 GLN HA . 30197 1 745 . 1 1 64 64 GLN HB2 H 1 1.9910 0.0000 . 2 . . . A 64 GLN HB2 . 30197 1 746 . 1 1 64 64 GLN HB3 H 1 2.2320 0.0000 . 2 . . . A 64 GLN HB3 . 30197 1 747 . 1 1 64 64 GLN HG2 H 1 2.3280 0.0000 . 2 . . . A 64 GLN HG2 . 30197 1 748 . 1 1 64 64 GLN HG3 H 1 2.2270 0.0000 . 2 . . . A 64 GLN HG3 . 30197 1 749 . 1 1 64 64 GLN C C 13 175.6715 0.0000 . 1 . . . A 64 GLN C . 30197 1 750 . 1 1 64 64 GLN CA C 13 55.7290 0.0000 . 1 . 15889 . A 64 GLN CA . 30197 1 751 . 1 1 64 64 GLN CB C 13 29.8000 0.0000 . 1 . 15901 . A 64 GLN CB . 30197 1 752 . 1 1 64 64 GLN CG C 13 34.0320 0.0000 . 1 . 12503 . A 64 GLN CG . 30197 1 753 . 1 1 64 64 GLN N N 15 117.3550 0.0000 . 1 . 16224 . A 64 GLN N . 30197 1 754 . 1 1 65 65 SEP H H 1 8.6740 0.0000 . 1 . 17348 . A 65 SEP H . 30197 1 755 . 1 1 65 65 SEP C C 13 173.4499 0.0000 . 1 . . . A 65 SEP C . 30197 1 756 . 1 1 65 65 SEP N N 15 116.0610 0.0000 . 1 . 17350 . A 65 SEP N . 30197 1 757 . 1 1 65 65 SEP CA C 13 57.7260 0.0000 . 1 . 17358 . A 65 SEP CA . 30197 1 758 . 1 1 65 65 SEP CB C 13 65.9960 0.0000 . 1 . 17355 . A 65 SEP CB . 30197 1 759 . 1 1 65 65 SEP HA H 1 4.5720 0.0000 . 1 . . . A 65 SEP HA . 30197 1 760 . 1 1 65 65 SEP HB2 H 1 3.9820 0.0000 . 2 . . . A 65 SEP HB2 . 30197 1 761 . 1 1 65 65 SEP HB3 H 1 4.0280 0.0000 . 2 . . . A 65 SEP HB3 . 30197 1 762 . 1 1 66 66 ILE H H 1 8.0600 0.0000 . 1 . 16699 . A 66 ILE H . 30197 1 763 . 1 1 66 66 ILE HA H 1 4.6320 0.0000 . 1 . . . A 66 ILE HA . 30197 1 764 . 1 1 66 66 ILE HB H 1 1.7540 0.0000 . 1 . . . A 66 ILE HB . 30197 1 765 . 1 1 66 66 ILE HG12 H 1 1.0820 0.0000 . 2 . . . A 66 ILE HG12 . 30197 1 766 . 1 1 66 66 ILE HG13 H 1 1.3850 0.0000 . 2 . . . A 66 ILE HG13 . 30197 1 767 . 1 1 66 66 ILE HG21 H 1 0.5420 0.0000 . 1 . . . A 66 ILE HG21 . 30197 1 768 . 1 1 66 66 ILE HG22 H 1 0.5420 0.0000 . 1 . . . A 66 ILE HG22 . 30197 1 769 . 1 1 66 66 ILE HG23 H 1 0.5420 0.0000 . 1 . . . A 66 ILE HG23 . 30197 1 770 . 1 1 66 66 ILE HD11 H 1 0.7220 0.0000 . 1 . . . A 66 ILE HD11 . 30197 1 771 . 1 1 66 66 ILE HD12 H 1 0.7220 0.0000 . 1 . . . A 66 ILE HD12 . 30197 1 772 . 1 1 66 66 ILE HD13 H 1 0.7220 0.0000 . 1 . . . A 66 ILE HD13 . 30197 1 773 . 1 1 66 66 ILE C C 13 174.5691 0.0000 . 1 . . . A 66 ILE C . 30197 1 774 . 1 1 66 66 ILE CA C 13 60.2520 0.0000 . 1 . 16703 . A 66 ILE CA . 30197 1 775 . 1 1 66 66 ILE CB C 13 40.8280 0.0000 . 1 . 16709 . A 66 ILE CB . 30197 1 776 . 1 1 66 66 ILE CG1 C 13 27.7780 0.0000 . 1 . 11975 . A 66 ILE CG1 . 30197 1 777 . 1 1 66 66 ILE CG2 C 13 17.8310 0.0000 . 1 . 11978 . A 66 ILE CG2 . 30197 1 778 . 1 1 66 66 ILE CD1 C 13 13.3360 0.0000 . 1 . 11963 . A 66 ILE CD1 . 30197 1 779 . 1 1 66 66 ILE N N 15 120.8230 0.0000 . 1 . 16701 . A 66 ILE N . 30197 1 780 . 1 1 67 67 VAL H H 1 8.6720 0.0000 . 1 . 16149 . A 67 VAL H . 30197 1 781 . 1 1 67 67 VAL HA H 1 4.3970 0.0000 . 1 . 29134 . A 67 VAL HA . 30197 1 782 . 1 1 67 67 VAL HB H 1 2.0080 0.0000 . 1 . . . A 67 VAL HB . 30197 1 783 . 1 1 67 67 VAL HG11 H 1 0.9160 0.0000 . 2 . . . A 67 VAL HG11 . 30197 1 784 . 1 1 67 67 VAL HG12 H 1 0.9160 0.0000 . 2 . . . A 67 VAL HG12 . 30197 1 785 . 1 1 67 67 VAL HG13 H 1 0.9160 0.0000 . 2 . . . A 67 VAL HG13 . 30197 1 786 . 1 1 67 67 VAL HG21 H 1 0.8310 0.0000 . 2 . . . A 67 VAL HG21 . 30197 1 787 . 1 1 67 67 VAL HG22 H 1 0.8310 0.0000 . 2 . . . A 67 VAL HG22 . 30197 1 788 . 1 1 67 67 VAL HG23 H 1 0.8310 0.0000 . 2 . . . A 67 VAL HG23 . 30197 1 789 . 1 1 67 67 VAL C C 13 174.2283 0.0000 . 1 . . . A 67 VAL C . 30197 1 790 . 1 1 67 67 VAL CA C 13 62.1530 0.0000 . 1 . 15442 . A 67 VAL CA . 30197 1 791 . 1 1 67 67 VAL CB C 13 33.0920 0.0000 . 1 . 15451 . A 67 VAL CB . 30197 1 792 . 1 1 67 67 VAL CG1 C 13 22.3520 0.0000 . 2 . 11864 . A 67 VAL CG1 . 30197 1 793 . 1 1 67 67 VAL CG2 C 13 22.3520 0.0000 . 2 . 11864 . A 67 VAL CG2 . 30197 1 794 . 1 1 67 67 VAL N N 15 124.9500 0.0000 . 1 . 16150 . A 67 VAL N . 30197 1 795 . 1 1 68 68 HIS H H 1 8.9130 0.0000 . 1 . 15342 . A 68 HIS H . 30197 1 796 . 1 1 68 68 HIS HA H 1 5.0280 0.0000 . 1 . . . A 68 HIS HA . 30197 1 797 . 1 1 68 68 HIS HB2 H 1 3.1480 0.0000 . 2 . 29527 . A 68 HIS HB2 . 30197 1 798 . 1 1 68 68 HIS HB3 H 1 2.9980 0.0000 . 2 . 29512 . A 68 HIS HB3 . 30197 1 799 . 1 1 68 68 HIS HD2 H 1 7.1160 0.0000 . 1 . . . A 68 HIS HD2 . 30197 1 800 . 1 1 68 68 HIS HE1 H 1 7.7240 0.0000 . 1 . . . A 68 HIS HE1 . 30197 1 801 . 1 1 68 68 HIS C C 13 174.4137 0.0000 . 1 . . . A 68 HIS C . 30197 1 802 . 1 1 68 68 HIS CA C 13 55.9030 0.0000 . 1 . 15340 . A 68 HIS CA . 30197 1 803 . 1 1 68 68 HIS CB C 13 32.3810 0.0000 . 1 . 15343 . A 68 HIS CB . 30197 1 804 . 1 1 68 68 HIS CD2 C 13 118.7460 0.0000 . 1 . . . A 68 HIS CD2 . 30197 1 805 . 1 1 68 68 HIS CE1 C 13 137.9170 0.0000 . 1 . . . A 68 HIS CE1 . 30197 1 806 . 1 1 68 68 HIS N N 15 127.6420 0.0000 . 1 . 15344 . A 68 HIS N . 30197 1 807 . 1 1 68 68 HIS ND1 N 15 235.1261 0.0000 . 1 . . . A 68 HIS ND1 . 30197 1 808 . 1 1 68 68 HIS NE2 N 15 176.4721 0.0000 . 1 . . . A 68 HIS NE2 . 30197 1 809 . 1 1 69 69 ILE H H 1 8.9600 0.0000 . 1 . 15105 . A 69 ILE H . 30197 1 810 . 1 1 69 69 ILE HA H 1 5.3060 0.0000 . 1 . . . A 69 ILE HA . 30197 1 811 . 1 1 69 69 ILE HB H 1 1.8310 0.0000 . 1 . . . A 69 ILE HB . 30197 1 812 . 1 1 69 69 ILE HG12 H 1 1.7140 0.0000 . 2 . . . A 69 ILE HG12 . 30197 1 813 . 1 1 69 69 ILE HG13 H 1 1.2700 0.0000 . 2 . . . A 69 ILE HG13 . 30197 1 814 . 1 1 69 69 ILE HG21 H 1 0.9410 0.0000 . 1 . . . A 69 ILE HG21 . 30197 1 815 . 1 1 69 69 ILE HG22 H 1 0.9410 0.0000 . 1 . . . A 69 ILE HG22 . 30197 1 816 . 1 1 69 69 ILE HG23 H 1 0.9410 0.0000 . 1 . . . A 69 ILE HG23 . 30197 1 817 . 1 1 69 69 ILE HD11 H 1 0.7830 0.0000 . 1 . . . A 69 ILE HD11 . 30197 1 818 . 1 1 69 69 ILE HD12 H 1 0.7830 0.0000 . 1 . . . A 69 ILE HD12 . 30197 1 819 . 1 1 69 69 ILE HD13 H 1 0.7830 0.0000 . 1 . . . A 69 ILE HD13 . 30197 1 820 . 1 1 69 69 ILE C C 13 174.4405 0.0000 . 1 . . . A 69 ILE C . 30197 1 821 . 1 1 69 69 ILE CA C 13 59.9800 0.0000 . 1 . 15514 . A 69 ILE CA . 30197 1 822 . 1 1 69 69 ILE CB C 13 38.9950 0.0000 . 1 . 15529 . A 69 ILE CB . 30197 1 823 . 1 1 69 69 ILE CG1 C 13 28.2600 0.0000 . 1 . 12191 . A 69 ILE CG1 . 30197 1 824 . 1 1 69 69 ILE CG2 C 13 19.0760 0.0000 . 1 . 12194 . A 69 ILE CG2 . 30197 1 825 . 1 1 69 69 ILE CD1 C 13 13.6700 0.0000 . 1 . 20391 . A 69 ILE CD1 . 30197 1 826 . 1 1 69 69 ILE N N 15 123.7430 0.0000 . 1 . 15107 . A 69 ILE N . 30197 1 827 . 1 1 70 70 VAL H H 1 8.7100 0.0000 . 1 . 16559 . A 70 VAL H . 30197 1 828 . 1 1 70 70 VAL HA H 1 4.6890 0.0000 . 1 . 26758 . A 70 VAL HA . 30197 1 829 . 1 1 70 70 VAL HB H 1 1.9550 0.0000 . 1 . . . A 70 VAL HB . 30197 1 830 . 1 1 70 70 VAL HG11 H 1 0.7830 0.0000 . 2 . . . A 70 VAL HG11 . 30197 1 831 . 1 1 70 70 VAL HG12 H 1 0.7830 0.0000 . 2 . . . A 70 VAL HG12 . 30197 1 832 . 1 1 70 70 VAL HG13 H 1 0.7830 0.0000 . 2 . . . A 70 VAL HG13 . 30197 1 833 . 1 1 70 70 VAL HG21 H 1 0.7350 0.0000 . 2 . . . A 70 VAL HG21 . 30197 1 834 . 1 1 70 70 VAL HG22 H 1 0.7350 0.0000 . 2 . . . A 70 VAL HG22 . 30197 1 835 . 1 1 70 70 VAL HG23 H 1 0.7350 0.0000 . 2 . . . A 70 VAL HG23 . 30197 1 836 . 1 1 70 70 VAL C C 13 174.7866 0.0000 . 1 . . . A 70 VAL C . 30197 1 837 . 1 1 70 70 VAL CA C 13 58.8160 0.0000 . 1 . 16563 . A 70 VAL CA . 30197 1 838 . 1 1 70 70 VAL CB C 13 35.4250 0.0000 . 1 . 16569 . A 70 VAL CB . 30197 1 839 . 1 1 70 70 VAL CG1 C 13 21.5090 0.0000 . 2 . 12053 . A 70 VAL CG1 . 30197 1 840 . 1 1 70 70 VAL CG2 C 13 19.6620 0.0000 . 2 . 12056 . A 70 VAL CG2 . 30197 1 841 . 1 1 70 70 VAL N N 15 121.7130 0.0000 . 1 . 16561 . A 70 VAL N . 30197 1 842 . 1 1 71 71 GLN H H 1 8.5270 0.0000 . 1 . 16419 . A 71 GLN H . 30197 1 843 . 1 1 71 71 GLN HA H 1 4.8870 0.0000 . 1 . 27088 . A 71 GLN HA . 30197 1 844 . 1 1 71 71 GLN HB2 H 1 1.8380 0.0000 . 2 . . . A 71 GLN HB2 . 30197 1 845 . 1 1 71 71 GLN HB3 H 1 2.1160 0.0000 . 2 . . . A 71 GLN HB3 . 30197 1 846 . 1 1 71 71 GLN HG2 H 1 2.1960 0.0000 . 2 . . . A 71 GLN HG2 . 30197 1 847 . 1 1 71 71 GLN HG3 H 1 2.4230 0.0000 . 2 . . . A 71 GLN HG3 . 30197 1 848 . 1 1 71 71 GLN HE21 H 1 7.5850 0.0000 . 2 . . . A 71 GLN HE21 . 30197 1 849 . 1 1 71 71 GLN HE22 H 1 6.8660 0.0000 . 2 . . . A 71 GLN HE22 . 30197 1 850 . 1 1 71 71 GLN C C 13 175.7578 0.0000 . 1 . . . A 71 GLN C . 30197 1 851 . 1 1 71 71 GLN CA C 13 54.8000 0.0000 . 1 . 16423 . A 71 GLN CA . 30197 1 852 . 1 1 71 71 GLN CB C 13 30.5890 0.0000 . 1 . 16429 . A 71 GLN CB . 30197 1 853 . 1 1 71 71 GLN CG C 13 34.0820 0.0000 . 1 . 11891 . A 71 GLN CG . 30197 1 854 . 1 1 71 71 GLN N N 15 123.8500 0.0000 . 1 . 16421 . A 71 GLN N . 30197 1 855 . 1 1 71 71 GLN NE2 N 15 109.3900 0.0000 . 1 . . . A 71 GLN NE2 . 30197 1 856 . 1 1 72 72 ARG H H 1 8.8020 0.0000 . 1 . 16271 . A 72 ARG H . 30197 1 857 . 1 1 72 72 ARG HA H 1 4.5490 0.0000 . 1 . . . A 72 ARG HA . 30197 1 858 . 1 1 72 72 ARG HB2 H 1 1.7420 0.0000 . 2 . . . A 72 ARG HB2 . 30197 1 859 . 1 1 72 72 ARG HG2 H 1 1.5650 0.0000 . 2 . . . A 72 ARG HG2 . 30197 1 860 . 1 1 72 72 ARG CA C 13 54.2000 0.0000 . 1 . 16123 . A 72 ARG CA . 30197 1 861 . 1 1 72 72 ARG CB C 13 30.5890 0.0000 . 1 . 16120 . A 72 ARG CB . 30197 1 862 . 1 1 72 72 ARG N N 15 126.6390 0.0000 . 1 . 16272 . A 72 ARG N . 30197 1 863 . 1 1 73 73 PRO HA H 1 4.4210 0.0000 . 1 . . . A 73 PRO HA . 30197 1 864 . 1 1 73 73 PRO HB2 H 1 2.2560 0.0000 . 2 . . . A 73 PRO HB2 . 30197 1 865 . 1 1 73 73 PRO HB3 H 1 1.8460 0.0000 . 2 . . . A 73 PRO HB3 . 30197 1 866 . 1 1 73 73 PRO HG2 H 1 1.9680 0.0000 . 2 . . . A 73 PRO HG2 . 30197 1 867 . 1 1 73 73 PRO HD2 H 1 3.5940 0.0000 . 2 . . . A 73 PRO HD2 . 30197 1 868 . 1 1 73 73 PRO HD3 H 1 3.7470 0.0000 . 2 . . . A 73 PRO HD3 . 30197 1 869 . 1 1 73 73 PRO C C 13 175.7578 0.0000 . 1 . 15196 . A 73 PRO C . 30197 1 870 . 1 1 73 73 PRO CA C 13 63.2030 0.0000 . 1 . 15637 . A 73 PRO CA . 30197 1 871 . 1 1 73 73 PRO CB C 13 32.0260 0.0000 . 1 . 18669 . A 73 PRO CB . 30197 1 872 . 1 1 73 73 PRO CG C 13 27.3740 0.0000 . 1 . 12182 . A 73 PRO CG . 30197 1 873 . 1 1 73 73 PRO CD C 13 50.7090 0.0000 . 1 . 12170 . A 73 PRO CD . 30197 1 874 . 1 1 74 74 TRP H H 1 8.2240 0.0000 . 1 . 15636 . A 74 TRP H . 30197 1 875 . 1 1 74 74 TRP HA H 1 4.6410 0.0000 . 1 . 26854 . A 74 TRP HA . 30197 1 876 . 1 1 74 74 TRP HB2 H 1 3.2380 0.0000 . 2 . 28114 . A 74 TRP HB2 . 30197 1 877 . 1 1 74 74 TRP HD1 H 1 7.2660 0.0000 . 1 . . . A 74 TRP HD1 . 30197 1 878 . 1 1 74 74 TRP HE1 H 1 10.1230 0.0000 . 1 . . . A 74 TRP HE1 . 30197 1 879 . 1 1 74 74 TRP HE3 H 1 7.6230 0.0000 . 1 . . . A 74 TRP HE3 . 30197 1 880 . 1 1 74 74 TRP HZ2 H 1 7.4880 0.0000 . 1 . . . A 74 TRP HZ2 . 30197 1 881 . 1 1 74 74 TRP HZ3 H 1 7.1190 0.0000 . 1 . . . A 74 TRP HZ3 . 30197 1 882 . 1 1 74 74 TRP HH2 H 1 7.2140 0.0000 . 1 . . . A 74 TRP HH2 . 30197 1 883 . 1 1 74 74 TRP C C 13 175.6668 0.0000 . 1 . . . A 74 TRP C . 30197 1 884 . 1 1 74 74 TRP CA C 13 57.2000 0.0000 . 1 . 15640 . A 74 TRP CA . 30197 1 885 . 1 1 74 74 TRP CB C 13 29.9660 0.0000 . 1 . 12065 . A 74 TRP CB . 30197 1 886 . 1 1 74 74 TRP CD1 C 13 127.3150 0.0000 . 1 . . . A 74 TRP CD1 . 30197 1 887 . 1 1 74 74 TRP CE3 C 13 121.0440 0.0000 . 1 . . . A 74 TRP CE3 . 30197 1 888 . 1 1 74 74 TRP CZ2 C 13 114.5940 0.0000 . 1 . . . A 74 TRP CZ2 . 30197 1 889 . 1 1 74 74 TRP CZ3 C 13 122.0060 0.0000 . 1 . . . A 74 TRP CZ3 . 30197 1 890 . 1 1 74 74 TRP CH2 C 13 124.6800 0.0000 . 1 . . . A 74 TRP CH2 . 30197 1 891 . 1 1 74 74 TRP N N 15 122.2240 0.0000 . 1 . 15638 . A 74 TRP N . 30197 1 892 . 1 1 74 74 TRP NE1 N 15 129.4870 0.0000 . 1 . . . A 74 TRP NE1 . 30197 1 893 . 1 1 75 75 ARG H H 1 7.9060 0.0000 . 1 . 16436 . A 75 ARG H . 30197 1 894 . 1 1 75 75 ARG HA H 1 4.1800 0.0000 . 1 . 26986 . A 75 ARG HA . 30197 1 895 . 1 1 75 75 ARG HB2 H 1 1.5690 0.0000 . 2 . . . A 75 ARG HB2 . 30197 1 896 . 1 1 75 75 ARG HB3 H 1 1.7050 0.0000 . 2 . . . A 75 ARG HB3 . 30197 1 897 . 1 1 75 75 ARG HG2 H 1 1.3770 0.0000 . 2 . . . A 75 ARG HG2 . 30197 1 898 . 1 1 75 75 ARG HD2 H 1 3.0630 0.0000 . 2 . . . A 75 ARG HD2 . 30197 1 899 . 1 1 75 75 ARG C C 13 174.4594 0.0000 . 1 . . . A 75 ARG C . 30197 1 900 . 1 1 75 75 ARG CA C 13 55.7870 0.0000 . 1 . 18178 . A 75 ARG CA . 30197 1 901 . 1 1 75 75 ARG CB C 13 31.1980 0.0000 . 1 . 18180 . A 75 ARG CB . 30197 1 902 . 1 1 75 75 ARG CG C 13 26.6410 0.0000 . 1 . 11846 . A 75 ARG CG . 30197 1 903 . 1 1 75 75 ARG CD C 13 43.4130 0.0000 . 1 . 11837 . A 75 ARG CD . 30197 1 904 . 1 1 75 75 ARG N N 15 123.7700 0.0000 . 1 . 16438 . A 75 ARG N . 30197 1 905 . 1 1 76 76 LYS H H 1 7.7870 0.0000 . 1 . 16127 . A 76 LYS H . 30197 1 906 . 1 1 76 76 LYS HA H 1 3.9980 0.0000 . 1 . 26794 . A 76 LYS HA . 30197 1 907 . 1 1 76 76 LYS HB2 H 1 1.6290 0.0000 . 2 . . . A 76 LYS HB2 . 30197 1 908 . 1 1 76 76 LYS HB3 H 1 1.7250 0.0000 . 2 . . . A 76 LYS HB3 . 30197 1 909 . 1 1 76 76 LYS HG2 H 1 1.3310 0.0000 . 2 . . . A 76 LYS HG2 . 30197 1 910 . 1 1 76 76 LYS HD2 H 1 1.6450 0.0000 . 2 . . . A 76 LYS HD2 . 30197 1 911 . 1 1 76 76 LYS HE2 H 1 2.9440 0.0000 . 2 . . . A 76 LYS HE2 . 30197 1 912 . 1 1 76 76 LYS CA C 13 57.8800 0.0000 . 1 . 15310 . A 76 LYS CA . 30197 1 913 . 1 1 76 76 LYS CB C 13 33.6380 0.0000 . 1 . 15316 . A 76 LYS CB . 30197 1 914 . 1 1 76 76 LYS CG C 13 24.7200 0.0000 . 1 . . . A 76 LYS CG . 30197 1 915 . 1 1 76 76 LYS CD C 13 29.0700 0.0000 . 1 . . . A 76 LYS CD . 30197 1 916 . 1 1 76 76 LYS CE C 13 41.9900 0.0000 . 1 . . . A 76 LYS CE . 30197 1 917 . 1 1 76 76 LYS N N 15 128.0060 0.0000 . 1 . 16128 . A 76 LYS N . 30197 1 stop_ save_