data_16853 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16853 _Entry.Title ; NMR structure of the transmembrane and cytoplasmic domains of human CD4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-09 _Entry.Accession_date 2010-04-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _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.Entry_ID 1 Marc Wittlich . . . 16853 2 Dieter Willbold . . . 16853 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16853 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Protein . 16853 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16853 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 329 16853 '15N chemical shifts' 68 16853 '1H chemical shifts' 529 16853 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 . . 2013-05-23 2010-04-09 update BMRB 'update entry citation' 16853 1 . . 2012-08-02 2010-04-09 original author 'original release' 16853 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15479 'Chemical shifts for cytoplasmic domains of human CD4' 16853 PDB 2KLU 'BMRB Entry Tracking System' 16853 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16853 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18035040 _Citation.Full_citation . _Citation.Title 'Structural characterization of the transmembrane and cytoplasmic domains of human CD4.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1768 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2949 _Citation.Page_last 2960 _Citation.Year 2007 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Marc Wittlich . . . 16853 1 2 Bernd Koenig . W. . 16853 1 3 Silke Hoffmann . . . 16853 1 4 Dieter Willbold . . . 16853 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CD 16853 1 CD4 16853 1 HIV-1 16853 1 'membrane protein' 16853 1 NMR 16853 1 VpU 16853 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16853 _Assembly.ID 1 _Assembly.Name CD4mut _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 CD4mut 1 $CD4 A . yes native no no . . . 16853 1 2 micelle 2 $DPC B . no native no no . 'membrane mimicking' . 16853 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CD4 _Entity.Sf_category entity _Entity.Sf_framecode CD4 _Entity.Entry_ID 16853 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CD4 _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 ; GPLVPRGSMALIVLGGVAGL LLFIGLGIFFSVRSRHRRRQ AERMSQIKRLLSEKKTSQSP HRFQKTHSPI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-8 proteolytic left-over, human CD4(372-433) C394S/C397S/C420S/C422S/C430H' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment CD4mut _Entity.Mutation C394S/C397S/C420S/C422S/C430H _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7850.4 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15479 . CD4_coreceptor_polypeptide . . . . . 100.00 70 100.00 100.00 1.23e-39 . . . . 16853 1 2 no PDB 2KLU . "Nmr Structure Of The Transmembrane And Cytoplasmic Domains Of Human Cd4" . . . . . 100.00 70 100.00 100.00 1.23e-39 . . . . 16853 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'coreceptor in MHCII/TCR interaction' 16853 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 1 364 GLY . 16853 1 2 365 PRO . 16853 1 3 366 LEU . 16853 1 4 367 VAL . 16853 1 5 368 PRO . 16853 1 6 369 ARG . 16853 1 7 370 GLY . 16853 1 8 371 SER . 16853 1 9 372 MET . 16853 1 10 373 ALA . 16853 1 11 374 LEU . 16853 1 12 375 ILE . 16853 1 13 376 VAL . 16853 1 14 377 LEU . 16853 1 15 378 GLY . 16853 1 16 379 GLY . 16853 1 17 380 VAL . 16853 1 18 381 ALA . 16853 1 19 382 GLY . 16853 1 20 383 LEU . 16853 1 21 384 LEU . 16853 1 22 385 LEU . 16853 1 23 386 PHE . 16853 1 24 387 ILE . 16853 1 25 388 GLY . 16853 1 26 389 LEU . 16853 1 27 390 GLY . 16853 1 28 391 ILE . 16853 1 29 392 PHE . 16853 1 30 393 PHE . 16853 1 31 394 SER . 16853 1 32 395 VAL . 16853 1 33 396 ARG . 16853 1 34 397 SER . 16853 1 35 398 ARG . 16853 1 36 399 HIS . 16853 1 37 400 ARG . 16853 1 38 401 ARG . 16853 1 39 402 ARG . 16853 1 40 403 GLN . 16853 1 41 404 ALA . 16853 1 42 405 GLU . 16853 1 43 406 ARG . 16853 1 44 407 MET . 16853 1 45 408 SER . 16853 1 46 409 GLN . 16853 1 47 410 ILE . 16853 1 48 411 LYS . 16853 1 49 412 ARG . 16853 1 50 413 LEU . 16853 1 51 414 LEU . 16853 1 52 415 SER . 16853 1 53 416 GLU . 16853 1 54 417 LYS . 16853 1 55 418 LYS . 16853 1 56 419 THR . 16853 1 57 420 SER . 16853 1 58 421 GLN . 16853 1 59 422 SER . 16853 1 60 423 PRO . 16853 1 61 424 HIS . 16853 1 62 425 ARG . 16853 1 63 426 PHE . 16853 1 64 427 GLN . 16853 1 65 428 LYS . 16853 1 66 429 THR . 16853 1 67 430 HIS . 16853 1 68 431 SER . 16853 1 69 432 PRO . 16853 1 70 433 ILE . 16853 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 16853 1 . PRO 2 2 16853 1 . LEU 3 3 16853 1 . VAL 4 4 16853 1 . PRO 5 5 16853 1 . ARG 6 6 16853 1 . GLY 7 7 16853 1 . SER 8 8 16853 1 . MET 9 9 16853 1 . ALA 10 10 16853 1 . LEU 11 11 16853 1 . ILE 12 12 16853 1 . VAL 13 13 16853 1 . LEU 14 14 16853 1 . GLY 15 15 16853 1 . GLY 16 16 16853 1 . VAL 17 17 16853 1 . ALA 18 18 16853 1 . GLY 19 19 16853 1 . LEU 20 20 16853 1 . LEU 21 21 16853 1 . LEU 22 22 16853 1 . PHE 23 23 16853 1 . ILE 24 24 16853 1 . GLY 25 25 16853 1 . LEU 26 26 16853 1 . GLY 27 27 16853 1 . ILE 28 28 16853 1 . PHE 29 29 16853 1 . PHE 30 30 16853 1 . SER 31 31 16853 1 . VAL 32 32 16853 1 . ARG 33 33 16853 1 . SER 34 34 16853 1 . ARG 35 35 16853 1 . HIS 36 36 16853 1 . ARG 37 37 16853 1 . ARG 38 38 16853 1 . ARG 39 39 16853 1 . GLN 40 40 16853 1 . ALA 41 41 16853 1 . GLU 42 42 16853 1 . ARG 43 43 16853 1 . MET 44 44 16853 1 . SER 45 45 16853 1 . GLN 46 46 16853 1 . ILE 47 47 16853 1 . LYS 48 48 16853 1 . ARG 49 49 16853 1 . LEU 50 50 16853 1 . LEU 51 51 16853 1 . SER 52 52 16853 1 . GLU 53 53 16853 1 . LYS 54 54 16853 1 . LYS 55 55 16853 1 . THR 56 56 16853 1 . SER 57 57 16853 1 . GLN 58 58 16853 1 . SER 59 59 16853 1 . PRO 60 60 16853 1 . HIS 61 61 16853 1 . ARG 62 62 16853 1 . PHE 63 63 16853 1 . GLN 64 64 16853 1 . LYS 65 65 16853 1 . THR 66 66 16853 1 . HIS 67 67 16853 1 . SER 68 68 16853 1 . PRO 69 69 16853 1 . ILE 70 70 16853 1 stop_ save_ save_DPC _Entity.Sf_category entity _Entity.Sf_framecode DPC _Entity.Entry_ID 16853 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DPC _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID DPC _Entity.Nonpolymer_comp_label $chem_comp_DPC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DPC . 16853 2 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 16853 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CD4 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16853 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 16853 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CD4 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'c43 DE3' . . . . . . . . . . . . . . . pTKK19xb/ub . . . . . . 16853 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPC _Chem_comp.Entry_ID 16853 _Chem_comp.ID DPC _Chem_comp.Provenance . _Chem_comp.Name '5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code DPC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DPC _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C20 H27 N3 O5' _Chem_comp.Formula_weight 389.445 _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 1A4Q _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Sat Nov 12 09:21:06 2011 ; _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 CCCN(CCc1ccccc1)C(=O)C2C(C(C=C(O2)C(=O)O)N)NC(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 16853 DPC CCCN(CCc1ccccc1)C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)N)NC(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16853 DPC CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(=C[C@H](N)[C@H]2NC(C)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 16853 DPC CCCN(CCc1ccccc1)C(=O)[CH]2OC(=C[CH](N)[CH]2NC(C)=O)C(O)=O SMILES CACTVS 3.341 16853 DPC InChI=1S/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,17+,18+/m0/s1 InChI InChI 1.03 16853 DPC O=C(O)C=2OC(C(=O)N(CCc1ccccc1)CCC)C(NC(=O)C)C(N)C=2 SMILES ACDLabs 10.04 16853 DPC ZNRGSYNQOLEMKF-CGTJXYLNSA-N InChIKey InChI 1.03 16853 DPC 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 '(2R,3R,4S)-3-(acetylamino)-4-amino-2-[(2-phenylethyl)(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 10.04 16853 DPC '(4S,5R,6R)-5-acetamido-4-amino-6-(phenethyl-propyl-carbamoyl)-5,6-dihydro-4H-pyran-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16853 DPC 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 C1 . C1 . . C . . N 0 . . . . no no . . . . 29.423 . 39.972 . -31.158 . -2.878 -0.635 -3.763 1 . 16853 DPC O1A . O1A . . O . . N 0 . . . . no no . . . . 29.279 . 40.090 . -32.373 . -3.074 -0.458 -4.949 2 . 16853 DPC O1B . O1B . . O . . N 0 . . . . no no . . . . 28.924 . 40.795 . -30.398 . -3.896 -1.002 -2.959 3 . 16853 DPC C2 . C2 . . C . . N 0 . . . . no no . . . . 30.127 . 38.776 . -30.683 . -1.528 -0.447 -3.204 4 . 16853 DPC C3 . C3 . . C . . N 0 . . . . no no . . . . 30.009 . 38.338 . -29.415 . -0.580 -0.088 -4.048 5 . 16853 DPC C4 . C4 . . C . . S 0 . . . . no no . . . . 30.731 . 37.128 . -28.931 . 0.840 0.154 -3.607 6 . 16853 DPC C5 . C5 . . C . . R 0 . . . . no no . . . . 31.773 . 36.642 . -29.922 . 0.993 -0.372 -2.173 7 . 16853 DPC N5 . N5 . . N . . N 0 . . . . no no . . . . 32.063 . 35.222 . -29.656 . 2.191 0.202 -1.556 8 . 16853 DPC C10 . C10 . . C . . N 0 . . . . no no . . . . 33.274 . 34.722 . -29.440 . 3.386 -0.400 -1.713 9 . 16853 DPC O10 . O10 . . O . . N 0 . . . . no no . . . . 34.302 . 35.390 . -29.462 . 3.481 -1.382 -2.419 10 . 16853 DPC C11 . C11 . . C . . N 0 . . . . no no . . . . 33.256 . 33.233 . -29.176 . 4.603 0.144 -1.012 11 . 16853 DPC C6 . C6 . . C . . R 0 . . . . no no . . . . 31.228 . 36.810 . -31.350 . -0.256 0.053 -1.392 12 . 16853 DPC O6 . O6 . . O . . N 0 . . . . no no . . . . 30.857 . 38.140 . -31.578 . -1.384 -0.660 -1.884 13 . 16853 DPC C7 . C7 . . C . . N 0 . . . . no no . . . . 32.381 . 36.548 . -32.344 . -0.065 -0.254 0.070 14 . 16853 DPC O7 . O7 . . O . . N 0 . . . . no no . . . . 33.338 . 37.308 . -32.422 . 0.246 -1.373 0.419 15 . 16853 DPC N8 . N8 . . N . . N 0 . . . . no no . . . . 32.320 . 35.444 . -33.091 . -0.240 0.714 0.991 16 . 16853 DPC C81 . C81 . . C . . N 0 . . . . no no . . . . 33.492 . 35.204 . -33.964 . 0.130 0.472 2.388 17 . 16853 DPC C82 . C82 . . C . . N 0 . . . . no no . . . . 34.711 . 34.672 . -33.192 . -1.069 -0.106 3.141 18 . 16853 DPC CG . CG . . C . . N 0 . . . . yes no . . . . 35.897 . 34.564 . -34.116 . -0.687 -0.354 4.578 19 . 16853 DPC CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 36.682 . 35.700 . -34.379 . -0.867 0.638 5.522 20 . 16853 DPC CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 36.199 . 33.335 . -34.742 . -0.163 -1.578 4.952 21 . 16853 DPC CE1 . CE1 . . C . . N 0 . . . . yes no . . . . 37.748 . 35.606 . -35.282 . -0.517 0.410 6.840 22 . 16853 DPC CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 37.260 . 33.246 . -35.647 . 0.190 -1.804 6.269 23 . 16853 DPC CZ . CZ . . C . . N 0 . . . . yes no . . . . 38.033 . 34.378 . -35.921 . 0.011 -0.811 7.213 24 . 16853 DPC C9 . C9 . . C . . N 0 . . . . no no . . . . 31.171 . 34.512 . -33.116 . -0.801 2.008 0.596 25 . 16853 DPC C91 . C91 . . C . . N 0 . . . . no no . . . . 30.047 . 35.072 . -33.974 . 0.307 2.889 0.016 26 . 16853 DPC C92 . C92 . . C . . N 0 . . . . no no . . . . 30.556 . 35.451 . -35.380 . -0.238 4.295 -0.238 27 . 16853 DPC NE . NE . . N . . N 0 . . . . no no . . . . 31.355 . 37.376 . -27.639 . 1.765 -0.557 -4.500 28 . 16853 DPC HO1 . HO1 . . H . . N 0 . . . . no no . . . . 29.035 . 40.703 . -29.459 . -4.782 -1.125 -3.326 29 . 16853 DPC H3 . H3 . . H . . N 0 . . . . no no . . . . 29.339 . 38.953 . -28.790 . -0.830 0.035 -5.091 30 . 16853 DPC H4 . H4 . . H . . N 0 . . . . no no . . . . 29.966 . 36.324 . -28.821 . 1.055 1.222 -3.630 31 . 16853 DPC H5 . H5 . . H . . N 0 . . . . no no . . . . 32.710 . 37.235 . -29.816 . 1.068 -1.460 -2.184 32 . 16853 DPC HN5 . HN5 . . H . . N 0 . . . . no no . . . . 31.341 . 34.501 . -29.616 . 2.124 1.017 -1.034 33 . 16853 DPC H111 . H111 . . H . . N 0 . . . . no no . . . . 34.272 . 32.813 . -28.994 . 5.484 -0.414 -1.326 34 . 16853 DPC H112 . H112 . . H . . N 0 . . . . no no . . . . 32.566 . 32.985 . -28.335 . 4.729 1.196 -1.268 35 . 16853 DPC H113 . H113 . . H . . N 0 . . . . no no . . . . 32.740 . 32.687 . -30.000 . 4.476 0.046 0.065 36 . 16853 DPC H6 . H6 . . H . . N 0 . . . . no no . . . . 30.364 . 36.116 . -31.476 . -0.418 1.124 -1.520 37 . 16853 DPC H811 . H811 . . H . . N 0 . . . . no no . . . . 33.228 . 34.526 . -34.809 . 0.959 -0.234 2.426 38 . 16853 DPC H812 . H812 . . H . . N 0 . . . . no no . . . . 33.754 . 36.121 . -34.541 . 0.432 1.411 2.851 39 . 16853 DPC H821 . H821 . . H . . N 0 . . . . no no . . . . 34.937 . 35.288 . -32.291 . -1.897 0.601 3.102 40 . 16853 DPC H822 . H822 . . H . . N 0 . . . . no no . . . . 34.492 . 33.707 . -32.677 . -1.370 -1.045 2.677 41 . 16853 DPC HD1 . HD1 . . H . . N 0 . . . . no no . . . . 36.462 . 36.659 . -33.880 . -1.280 1.592 5.231 42 . 16853 DPC HD2 . HD2 . . H . . N 0 . . . . no no . . . . 35.600 . 32.435 . -34.521 . -0.024 -2.354 4.214 43 . 16853 DPC HE1 . HE1 . . H . . N 0 . . . . no no . . . . 38.362 . 36.498 . -35.489 . -0.656 1.186 7.578 44 . 16853 DPC HE2 . HE2 . . H . . N 0 . . . . no no . . . . 37.486 . 32.286 . -36.142 . 0.603 -2.758 6.560 45 . 16853 DPC HZ . HZ . . H . . N 0 . . . . no no . . . . 38.866 . 34.302 . -36.639 . 0.285 -0.989 8.243 46 . 16853 DPC H91 . H91 . . H . . N 0 . . . . no no . . . . 31.473 . 33.490 . -33.445 . -1.235 2.497 1.468 47 . 16853 DPC H92 . H92 . . H . . N 0 . . . . no no . . . . 30.820 . 34.259 . -32.088 . -1.573 1.854 -0.156 48 . 16853 DPC H911 . H911 . . H . . N 0 . . . . no no . . . . 29.182 . 34.370 . -34.026 . 0.659 2.460 -0.921 49 . 16853 DPC H912 . H912 . . H . . N 0 . . . . no no . . . . 29.539 . 35.931 . -33.476 . 1.135 2.944 0.724 50 . 16853 DPC H921 . H921 . . H . . N 0 . . . . no no . . . . 29.732 . 35.861 . -36.009 . 0.571 4.945 -0.568 51 . 16853 DPC H922 . H922 . . H . . N 0 . . . . no no . . . . 31.420 . 36.152 . -35.327 . -1.006 4.251 -1.011 52 . 16853 DPC H923 . H923 . . H . . N 0 . . . . no no . . . . 31.063 . 34.592 . -35.878 . -0.670 4.689 0.680 53 . 16853 DPC HNE1 . HNE1 . . H . . N 0 . . . . no no . . . . 31.849 . 36.547 . -27.307 . 1.612 -0.191 -5.427 54 . 16853 DPC HNE2 . HNE2 . . H . . N 0 . . . . no no . . . . 30.679 . 37.710 . -26.952 . 2.698 -0.282 -4.230 55 . 16853 DPC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 O1A no N 1 . 16853 DPC 2 . SING C1 O1B no N 2 . 16853 DPC 3 . SING C1 C2 no N 3 . 16853 DPC 4 . SING O1B HO1 no N 4 . 16853 DPC 5 . DOUB C2 C3 no N 5 . 16853 DPC 6 . SING C2 O6 no N 6 . 16853 DPC 7 . SING C3 C4 no N 7 . 16853 DPC 8 . SING C3 H3 no N 8 . 16853 DPC 9 . SING C4 C5 no N 9 . 16853 DPC 10 . SING C4 NE no N 10 . 16853 DPC 11 . SING C4 H4 no N 11 . 16853 DPC 12 . SING C5 N5 no N 12 . 16853 DPC 13 . SING C5 C6 no N 13 . 16853 DPC 14 . SING C5 H5 no N 14 . 16853 DPC 15 . SING N5 C10 no N 15 . 16853 DPC 16 . SING N5 HN5 no N 16 . 16853 DPC 17 . DOUB C10 O10 no N 17 . 16853 DPC 18 . SING C10 C11 no N 18 . 16853 DPC 19 . SING C11 H111 no N 19 . 16853 DPC 20 . SING C11 H112 no N 20 . 16853 DPC 21 . SING C11 H113 no N 21 . 16853 DPC 22 . SING C6 O6 no N 22 . 16853 DPC 23 . SING C6 C7 no N 23 . 16853 DPC 24 . SING C6 H6 no N 24 . 16853 DPC 25 . DOUB C7 O7 no N 25 . 16853 DPC 26 . SING C7 N8 no N 26 . 16853 DPC 27 . SING N8 C81 no N 27 . 16853 DPC 28 . SING N8 C9 no N 28 . 16853 DPC 29 . SING C81 C82 no N 29 . 16853 DPC 30 . SING C81 H811 no N 30 . 16853 DPC 31 . SING C81 H812 no N 31 . 16853 DPC 32 . SING C82 CG no N 32 . 16853 DPC 33 . SING C82 H821 no N 33 . 16853 DPC 34 . SING C82 H822 no N 34 . 16853 DPC 35 . DOUB CG CD1 yes N 35 . 16853 DPC 36 . SING CG CD2 yes N 36 . 16853 DPC 37 . SING CD1 CE1 yes N 37 . 16853 DPC 38 . SING CD1 HD1 no N 38 . 16853 DPC 39 . DOUB CD2 CE2 yes N 39 . 16853 DPC 40 . SING CD2 HD2 no N 40 . 16853 DPC 41 . DOUB CE1 CZ yes N 41 . 16853 DPC 42 . SING CE1 HE1 no N 42 . 16853 DPC 43 . SING CE2 CZ yes N 43 . 16853 DPC 44 . SING CE2 HE2 no N 44 . 16853 DPC 45 . SING CZ HZ no N 45 . 16853 DPC 46 . SING C9 C91 no N 46 . 16853 DPC 47 . SING C9 H91 no N 47 . 16853 DPC 48 . SING C9 H92 no N 48 . 16853 DPC 49 . SING C91 C92 no N 49 . 16853 DPC 50 . SING C91 H911 no N 50 . 16853 DPC 51 . SING C91 H912 no N 51 . 16853 DPC 52 . SING C92 H921 no N 52 . 16853 DPC 53 . SING C92 H922 no N 53 . 16853 DPC 54 . SING C92 H923 no N 54 . 16853 DPC 55 . SING NE HNE1 no N 55 . 16853 DPC 56 . SING NE HNE2 no N 56 . 16853 DPC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16853 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details . _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 'CD4 coreceptor polypeptide' '[U-100% 13C; U-100% 15N]' . . 1 $CD4 . . . 0.5 1 mM . . . . 16853 1 2 DPC '[U-100% 2H]' . . 2 $DPC . . 200 . . mM . . . . 16853 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16853 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16853 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16853 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16853 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16853 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16853 _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' 150 . mM 16853 1 pH 6.2 . pH 16853 1 pressure 1 . atm 16853 1 temperature 318 . K 16853 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 16853 _Software.ID 1 _Software.Name CARA _Software.Version 1.8.4a.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16853 1 'Keller and Wuthrich' . . 16853 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16853 1 'data analysis' 16853 1 processing 16853 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16853 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16853 _NMR_spectrometer.ID 2 _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 16853 _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 spectrometer_1 Varian INOVA . 800 . . . 16853 1 2 spectrometer_2 Varian INOVA . 600 . . . 16853 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 16853 _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_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16853 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16853 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16853 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16853 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16853 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16853 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16853 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16853 1 9 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16853 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16853 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16853 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16853 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16853 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16853 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_CD4mut_BMRB _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CD4mut_BMRB _Assigned_chem_shift_list.Entry_ID 16853 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16853 1 2 '2D 1H-13C HSQC' . . . 16853 1 3 '3D CBCA(CO)NH' . . . 16853 1 5 '3D HNCA' . . . 16853 1 6 '3D HBHA(CO)NH' . . . 16853 1 7 '3D 1H-15N NOESY' . . . 16853 1 8 '3D 1H-13C NOESY' . . . 16853 1 9 '3D HCCH-COSY' . . . 16853 1 10 '3D HCCH-TOCSY' . . . 16853 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 GLY HA2 H 1 3.98 0.02 . 2 . . . . 364 GLY HA2 . 16853 1 2 . 1 1 1 1 GLY HA3 H 1 3.98 0.02 . 2 . . . . 364 GLY HA3 . 16853 1 3 . 1 1 1 1 GLY C C 13 168.7 0.3 . 1 . . . . 364 GLY C . 16853 1 4 . 1 1 1 1 GLY CA C 13 42.8 0.3 . 1 . . . . 364 GLY CA . 16853 1 5 . 1 1 2 2 PRO HA H 1 4.52 0.02 . 1 . . . . 365 PRO HA . 16853 1 6 . 1 1 2 2 PRO HB2 H 1 2.32 0.02 . 2 . . . . 365 PRO HB2 . 16853 1 7 . 1 1 2 2 PRO HB3 H 1 2.31 0.02 . 2 . . . . 365 PRO HB3 . 16853 1 8 . 1 1 2 2 PRO HD2 H 1 3.59 0.02 . 2 . . . . 365 PRO HD2 . 16853 1 9 . 1 1 2 2 PRO HD3 H 1 3.59 0.02 . 2 . . . . 365 PRO HD3 . 16853 1 10 . 1 1 2 2 PRO HG2 H 1 1.93 0.02 . 2 . . . . 365 PRO HG2 . 16853 1 11 . 1 1 2 2 PRO HG3 H 1 1.93 0.02 . 2 . . . . 365 PRO HG3 . 16853 1 12 . 1 1 2 2 PRO C C 13 175.9 0.3 . 1 . . . . 365 PRO C . 16853 1 13 . 1 1 2 2 PRO CA C 13 62.4 0.3 . 1 . . . . 365 PRO CA . 16853 1 14 . 1 1 2 2 PRO CB C 13 31.8 0.3 . 1 . . . . 365 PRO CB . 16853 1 15 . 1 1 2 2 PRO CD C 13 49.0 0.3 . 1 . . . . 365 PRO CD . 16853 1 16 . 1 1 2 2 PRO CG C 13 26.7 0.3 . 1 . . . . 365 PRO CG . 16853 1 17 . 1 1 3 3 LEU H H 1 8.61 0.02 . 1 . . . . 366 LEU H . 16853 1 18 . 1 1 3 3 LEU HA H 1 4.30 0.02 . 1 . . . . 366 LEU HA . 16853 1 19 . 1 1 3 3 LEU HB2 H 1 1.71 0.02 . 2 . . . . 366 LEU HB2 . 16853 1 20 . 1 1 3 3 LEU HB3 H 1 1.61 0.02 . 2 . . . . 366 LEU HB3 . 16853 1 21 . 1 1 3 3 LEU HD11 H 1 0.95 0.02 . 1 . . . . 366 LEU HD1 . 16853 1 22 . 1 1 3 3 LEU HD12 H 1 0.95 0.02 . 1 . . . . 366 LEU HD1 . 16853 1 23 . 1 1 3 3 LEU HD13 H 1 0.95 0.02 . 1 . . . . 366 LEU HD1 . 16853 1 24 . 1 1 3 3 LEU HD21 H 1 0.91 0.02 . 1 . . . . 366 LEU HD2 . 16853 1 25 . 1 1 3 3 LEU HD22 H 1 0.91 0.02 . 1 . . . . 366 LEU HD2 . 16853 1 26 . 1 1 3 3 LEU HD23 H 1 0.91 0.02 . 1 . . . . 366 LEU HD2 . 16853 1 27 . 1 1 3 3 LEU HG H 1 1.67 0.02 . 1 . . . . 366 LEU HG . 16853 1 28 . 1 1 3 3 LEU C C 13 175.8 0.3 . 1 . . . . 366 LEU C . 16853 1 29 . 1 1 3 3 LEU CA C 13 55.5 0.3 . 1 . . . . 366 LEU CA . 16853 1 30 . 1 1 3 3 LEU CB C 13 42.2 0.3 . 1 . . . . 366 LEU CB . 16853 1 31 . 1 1 3 3 LEU CD1 C 13 24.6 0.3 . 1 . . . . 366 LEU CD1 . 16853 1 32 . 1 1 3 3 LEU CD2 C 13 23.9 0.3 . 1 . . . . 366 LEU CD2 . 16853 1 33 . 1 1 3 3 LEU CG C 13 26.7 0.3 . 1 . . . . 366 LEU CG . 16853 1 34 . 1 1 3 3 LEU N N 15 123.1 0.3 . 1 . . . . 366 LEU N . 16853 1 35 . 1 1 4 4 VAL H H 1 7.79 0.02 . 1 . . . . 367 VAL H . 16853 1 36 . 1 1 4 4 VAL HA H 1 4.39 0.02 . 1 . . . . 367 VAL HA . 16853 1 37 . 1 1 4 4 VAL HB H 1 2.09 0.02 . 1 . . . . 367 VAL HB . 16853 1 38 . 1 1 4 4 VAL HG11 H 1 0.96 0.02 . 1 . . . . 367 VAL HG1 . 16853 1 39 . 1 1 4 4 VAL HG12 H 1 0.96 0.02 . 1 . . . . 367 VAL HG1 . 16853 1 40 . 1 1 4 4 VAL HG13 H 1 0.96 0.02 . 1 . . . . 367 VAL HG1 . 16853 1 41 . 1 1 4 4 VAL HG21 H 1 0.93 0.02 . 1 . . . . 367 VAL HG2 . 16853 1 42 . 1 1 4 4 VAL HG22 H 1 0.93 0.02 . 1 . . . . 367 VAL HG2 . 16853 1 43 . 1 1 4 4 VAL HG23 H 1 0.93 0.02 . 1 . . . . 367 VAL HG2 . 16853 1 44 . 1 1 4 4 VAL C C 13 174.1 0.3 . 1 . . . . 367 VAL C . 16853 1 45 . 1 1 4 4 VAL CA C 13 58.7 0.3 . 1 . . . . 367 VAL CA . 16853 1 46 . 1 1 4 4 VAL CB C 13 32.3 0.3 . 1 . . . . 367 VAL CB . 16853 1 47 . 1 1 4 4 VAL CG1 C 13 21.0 0.3 . 1 . . . . 367 VAL CG1 . 16853 1 48 . 1 1 4 4 VAL CG2 C 13 20.4 0.3 . 1 . . . . 367 VAL CG2 . 16853 1 49 . 1 1 4 4 VAL N N 15 118.6 0.3 . 1 . . . . 367 VAL N . 16853 1 50 . 1 1 5 5 PRO HA H 1 4.45 0.02 . 1 . . . . 368 PRO HA . 16853 1 51 . 1 1 5 5 PRO HB2 H 1 2.29 0.02 . 2 . . . . 368 PRO HB2 . 16853 1 52 . 1 1 5 5 PRO HB3 H 1 2.28 0.02 . 2 . . . . 368 PRO HB3 . 16853 1 53 . 1 1 5 5 PRO HD2 H 1 3.90 0.02 . 2 . . . . 368 PRO HD2 . 16853 1 54 . 1 1 5 5 PRO HD3 H 1 3.60 0.02 . 2 . . . . 368 PRO HD3 . 16853 1 55 . 1 1 5 5 PRO HG2 H 1 1.94 0.02 . 2 . . . . 368 PRO HG2 . 16853 1 56 . 1 1 5 5 PRO HG3 H 1 1.94 0.02 . 2 . . . . 368 PRO HG3 . 16853 1 57 . 1 1 5 5 PRO C C 13 175.7 0.3 . 1 . . . . 368 PRO C . 16853 1 58 . 1 1 5 5 PRO CA C 13 62.3 0.3 . 1 . . . . 368 PRO CA . 16853 1 59 . 1 1 5 5 PRO CB C 13 31.6 0.3 . 1 . . . . 368 PRO CB . 16853 1 60 . 1 1 5 5 PRO CD C 13 50.3 0.3 . 1 . . . . 368 PRO CD . 16853 1 61 . 1 1 5 5 PRO CG C 13 26.9 0.3 . 1 . . . . 368 PRO CG . 16853 1 62 . 1 1 6 6 ARG H H 1 8.29 0.02 . 1 . . . . 369 ARG H . 16853 1 63 . 1 1 6 6 ARG HA H 1 4.33 0.02 . 1 . . . . 369 ARG HA . 16853 1 64 . 1 1 6 6 ARG HB2 H 1 1.92 0.02 . 2 . . . . 369 ARG HB2 . 16853 1 65 . 1 1 6 6 ARG HB3 H 1 1.83 0.02 . 2 . . . . 369 ARG HB3 . 16853 1 66 . 1 1 6 6 ARG HD2 H 1 3.23 0.02 . 2 . . . . 369 ARG HD2 . 16853 1 67 . 1 1 6 6 ARG HD3 H 1 3.23 0.02 . 2 . . . . 369 ARG HD3 . 16853 1 68 . 1 1 6 6 ARG HG2 H 1 1.71 0.02 . 2 . . . . 369 ARG HG2 . 16853 1 69 . 1 1 6 6 ARG HG3 H 1 1.71 0.02 . 2 . . . . 369 ARG HG3 . 16853 1 70 . 1 1 6 6 ARG C C 13 176.6 0.3 . 1 . . . . 369 ARG C . 16853 1 71 . 1 1 6 6 ARG CA C 13 55.8 0.3 . 1 . . . . 369 ARG CA . 16853 1 72 . 1 1 6 6 ARG CB C 13 30.5 0.3 . 1 . . . . 369 ARG CB . 16853 1 73 . 1 1 6 6 ARG CD C 13 42.9 0.3 . 1 . . . . 369 ARG CD . 16853 1 74 . 1 1 6 6 ARG CG C 13 26.8 0.3 . 1 . . . . 369 ARG CG . 16853 1 75 . 1 1 6 6 ARG N N 15 120.5 0.3 . 1 . . . . 369 ARG N . 16853 1 76 . 1 1 7 7 GLY H H 1 8.56 0.02 . 1 . . . . 370 GLY H . 16853 1 77 . 1 1 7 7 GLY HA2 H 1 4.07 0.02 . 2 . . . . 370 GLY HA2 . 16853 1 78 . 1 1 7 7 GLY HA3 H 1 3.95 0.02 . 2 . . . . 370 GLY HA3 . 16853 1 79 . 1 1 7 7 GLY C C 13 174.1 0.3 . 1 . . . . 370 GLY C . 16853 1 80 . 1 1 7 7 GLY CA C 13 45.2 0.3 . 1 . . . . 370 GLY CA . 16853 1 81 . 1 1 7 7 GLY N N 15 109.8 0.3 . 1 . . . . 370 GLY N . 16853 1 82 . 1 1 8 8 SER H H 1 8.18 0.02 . 1 . . . . 371 SER H . 16853 1 83 . 1 1 8 8 SER HA H 1 4.41 0.02 . 1 . . . . 371 SER HA . 16853 1 84 . 1 1 8 8 SER HB2 H 1 3.96 0.02 . 2 . . . . 371 SER HB2 . 16853 1 85 . 1 1 8 8 SER HB3 H 1 3.96 0.02 . 2 . . . . 371 SER HB3 . 16853 1 86 . 1 1 8 8 SER C C 13 175.2 0.3 . 1 . . . . 371 SER C . 16853 1 87 . 1 1 8 8 SER CA C 13 59.2 0.3 . 1 . . . . 371 SER CA . 16853 1 88 . 1 1 8 8 SER CB C 13 62.9 0.3 . 1 . . . . 371 SER CB . 16853 1 89 . 1 1 8 8 SER N N 15 116.6 0.3 . 1 . . . . 371 SER N . 16853 1 90 . 1 1 9 9 MET H H 1 8.57 0.02 . 1 . . . . 372 MET H . 16853 1 91 . 1 1 9 9 MET HA H 1 4.34 0.02 . 1 . . . . 372 MET HA . 16853 1 92 . 1 1 9 9 MET HB2 H 1 2.22 0.02 . 2 . . . . 372 MET HB2 . 16853 1 93 . 1 1 9 9 MET HB3 H 1 2.10 0.02 . 2 . . . . 372 MET HB3 . 16853 1 94 . 1 1 9 9 MET HE1 H 1 2.08 0.02 . 1 . . . . 372 MET HE . 16853 1 95 . 1 1 9 9 MET HE2 H 1 2.08 0.02 . 1 . . . . 372 MET HE . 16853 1 96 . 1 1 9 9 MET HE3 H 1 2.08 0.02 . 1 . . . . 372 MET HE . 16853 1 97 . 1 1 9 9 MET HG2 H 1 2.65 0.02 . 2 . . . . 372 MET HG2 . 16853 1 98 . 1 1 9 9 MET HG3 H 1 2.62 0.02 . 2 . . . . 372 MET HG3 . 16853 1 99 . 1 1 9 9 MET C C 13 176.8 0.3 . 1 . . . . 372 MET C . 16853 1 100 . 1 1 9 9 MET CA C 13 57.0 0.3 . 1 . . . . 372 MET CA . 16853 1 101 . 1 1 9 9 MET CB C 13 31.6 0.3 . 1 . . . . 372 MET CB . 16853 1 102 . 1 1 9 9 MET CE C 13 17.0 0.3 . 1 . . . . 372 MET CE . 16853 1 103 . 1 1 9 9 MET CG C 13 32.2 0.3 . 1 . . . . 372 MET CG . 16853 1 104 . 1 1 9 9 MET N N 15 122.5 0.3 . 1 . . . . 372 MET N . 16853 1 105 . 1 1 10 10 ALA H H 1 8.25 0.02 . 1 . . . . 373 ALA H . 16853 1 106 . 1 1 10 10 ALA HA H 1 3.92 0.02 . 1 . . . . 373 ALA HA . 16853 1 107 . 1 1 10 10 ALA HB1 H 1 1.44 0.02 . 1 . . . . 373 ALA HB . 16853 1 108 . 1 1 10 10 ALA HB2 H 1 1.44 0.02 . 1 . . . . 373 ALA HB . 16853 1 109 . 1 1 10 10 ALA HB3 H 1 1.44 0.02 . 1 . . . . 373 ALA HB . 16853 1 110 . 1 1 10 10 ALA C C 13 178.2 0.3 . 1 . . . . 373 ALA C . 16853 1 111 . 1 1 10 10 ALA CA C 13 55.1 0.3 . 1 . . . . 373 ALA CA . 16853 1 112 . 1 1 10 10 ALA CB C 13 18.0 0.3 . 1 . . . . 373 ALA CB . 16853 1 113 . 1 1 10 10 ALA N N 15 121.1 0.3 . 1 . . . . 373 ALA N . 16853 1 114 . 1 1 11 11 LEU H H 1 7.63 0.02 . 1 . . . . 374 LEU H . 16853 1 115 . 1 1 11 11 LEU HA H 1 4.04 0.02 . 1 . . . . 374 LEU HA . 16853 1 116 . 1 1 11 11 LEU HB2 H 1 1.85 0.02 . 2 . . . . 374 LEU HB2 . 16853 1 117 . 1 1 11 11 LEU HB3 H 1 1.64 0.02 . 2 . . . . 374 LEU HB3 . 16853 1 118 . 1 1 11 11 LEU HD11 H 1 0.98 0.02 . 1 . . . . 374 LEU HD1 . 16853 1 119 . 1 1 11 11 LEU HD12 H 1 0.98 0.02 . 1 . . . . 374 LEU HD1 . 16853 1 120 . 1 1 11 11 LEU HD13 H 1 0.98 0.02 . 1 . . . . 374 LEU HD1 . 16853 1 121 . 1 1 11 11 LEU HD21 H 1 0.91 0.02 . 1 . . . . 374 LEU HD2 . 16853 1 122 . 1 1 11 11 LEU HD22 H 1 0.91 0.02 . 1 . . . . 374 LEU HD2 . 16853 1 123 . 1 1 11 11 LEU HD23 H 1 0.91 0.02 . 1 . . . . 374 LEU HD2 . 16853 1 124 . 1 1 11 11 LEU HG H 1 1.79 0.02 . 1 . . . . 374 LEU HG . 16853 1 125 . 1 1 11 11 LEU C C 13 178.0 0.3 . 1 . . . . 374 LEU C . 16853 1 126 . 1 1 11 11 LEU CA C 13 57.4 0.3 . 1 . . . . 374 LEU CA . 16853 1 127 . 1 1 11 11 LEU CB C 13 41.5 0.3 . 1 . . . . 374 LEU CB . 16853 1 128 . 1 1 11 11 LEU CD1 C 13 24.0 0.3 . 1 . . . . 374 LEU CD1 . 16853 1 129 . 1 1 11 11 LEU CD2 C 13 23.5 0.3 . 1 . . . . 374 LEU CD2 . 16853 1 130 . 1 1 11 11 LEU CG C 13 26.7 0.3 . 1 . . . . 374 LEU CG . 16853 1 131 . 1 1 11 11 LEU N N 15 116.3 0.3 . 1 . . . . 374 LEU N . 16853 1 132 . 1 1 12 12 ILE H H 1 7.68 0.02 . 1 . . . . 375 ILE H . 16853 1 133 . 1 1 12 12 ILE HA H 1 3.71 0.02 . 1 . . . . 375 ILE HA . 16853 1 134 . 1 1 12 12 ILE HB H 1 2.08 0.02 . 1 . . . . 375 ILE HB . 16853 1 135 . 1 1 12 12 ILE HD11 H 1 0.89 0.02 . 1 . . . . 375 ILE HD1 . 16853 1 136 . 1 1 12 12 ILE HD12 H 1 0.89 0.02 . 1 . . . . 375 ILE HD1 . 16853 1 137 . 1 1 12 12 ILE HD13 H 1 0.89 0.02 . 1 . . . . 375 ILE HD1 . 16853 1 138 . 1 1 12 12 ILE HG12 H 1 1.17 0.02 . 2 . . . . 375 ILE HG12 . 16853 1 139 . 1 1 12 12 ILE HG13 H 1 1.16 0.02 . 2 . . . . 375 ILE HG13 . 16853 1 140 . 1 1 12 12 ILE HG21 H 1 0.93 0.02 . 1 . . . . 375 ILE HG2 . 16853 1 141 . 1 1 12 12 ILE HG22 H 1 0.93 0.02 . 1 . . . . 375 ILE HG2 . 16853 1 142 . 1 1 12 12 ILE HG23 H 1 0.93 0.02 . 1 . . . . 375 ILE HG2 . 16853 1 143 . 1 1 12 12 ILE C C 13 177.0 0.3 . 1 . . . . 375 ILE C . 16853 1 144 . 1 1 12 12 ILE CA C 13 64.3 0.3 . 1 . . . . 375 ILE CA . 16853 1 145 . 1 1 12 12 ILE CB C 13 37.2 0.3 . 1 . . . . 375 ILE CB . 16853 1 146 . 1 1 12 12 ILE CD1 C 13 12.9 0.3 . 1 . . . . 375 ILE CD1 . 16853 1 147 . 1 1 12 12 ILE CG1 C 13 29.1 0.3 . 1 . . . . 375 ILE CG1 . 16853 1 148 . 1 1 12 12 ILE CG2 C 13 17.2 0.3 . 1 . . . . 375 ILE CG2 . 16853 1 149 . 1 1 12 12 ILE N N 15 118.7 0.3 . 1 . . . . 375 ILE N . 16853 1 150 . 1 1 13 13 VAL H H 1 8.02 0.02 . 1 . . . . 376 VAL H . 16853 1 151 . 1 1 13 13 VAL HA H 1 3.61 0.02 . 1 . . . . 376 VAL HA . 16853 1 152 . 1 1 13 13 VAL HB H 1 2.15 0.02 . 1 . . . . 376 VAL HB . 16853 1 153 . 1 1 13 13 VAL HG11 H 1 1.07 0.02 . 1 . . . . 376 VAL HG1 . 16853 1 154 . 1 1 13 13 VAL HG12 H 1 1.07 0.02 . 1 . . . . 376 VAL HG1 . 16853 1 155 . 1 1 13 13 VAL HG13 H 1 1.07 0.02 . 1 . . . . 376 VAL HG1 . 16853 1 156 . 1 1 13 13 VAL HG21 H 1 1.06 0.02 . 1 . . . . 376 VAL HG2 . 16853 1 157 . 1 1 13 13 VAL HG22 H 1 1.06 0.02 . 1 . . . . 376 VAL HG2 . 16853 1 158 . 1 1 13 13 VAL HG23 H 1 1.06 0.02 . 1 . . . . 376 VAL HG2 . 16853 1 159 . 1 1 13 13 VAL C C 13 176.8 0.3 . 1 . . . . 376 VAL C . 16853 1 160 . 1 1 13 13 VAL CA C 13 66.4 0.3 . 1 . . . . 376 VAL CA . 16853 1 161 . 1 1 13 13 VAL CB C 13 30.9 0.3 . 1 . . . . 376 VAL CB . 16853 1 162 . 1 1 13 13 VAL CG1 C 13 22.9 0.3 . 1 . . . . 376 VAL CG1 . 16853 1 163 . 1 1 13 13 VAL CG2 C 13 22.8 0.3 . 1 . . . . 376 VAL CG2 . 16853 1 164 . 1 1 13 13 VAL N N 15 118.8 0.3 . 1 . . . . 376 VAL N . 16853 1 165 . 1 1 14 14 LEU H H 1 8.23 0.02 . 1 . . . . 377 LEU H . 16853 1 166 . 1 1 14 14 LEU HA H 1 3.99 0.02 . 1 . . . . 377 LEU HA . 16853 1 167 . 1 1 14 14 LEU HB2 H 1 1.84 0.02 . 2 . . . . 377 LEU HB2 . 16853 1 168 . 1 1 14 14 LEU HB3 H 1 1.64 0.02 . 2 . . . . 377 LEU HB3 . 16853 1 169 . 1 1 14 14 LEU HD11 H 1 0.91 0.02 . 1 . . . . 377 LEU HD1 . 16853 1 170 . 1 1 14 14 LEU HD12 H 1 0.91 0.02 . 1 . . . . 377 LEU HD1 . 16853 1 171 . 1 1 14 14 LEU HD13 H 1 0.91 0.02 . 1 . . . . 377 LEU HD1 . 16853 1 172 . 1 1 14 14 LEU HD21 H 1 0.90 0.02 . 1 . . . . 377 LEU HD2 . 16853 1 173 . 1 1 14 14 LEU HD22 H 1 0.90 0.02 . 1 . . . . 377 LEU HD2 . 16853 1 174 . 1 1 14 14 LEU HD23 H 1 0.90 0.02 . 1 . . . . 377 LEU HD2 . 16853 1 175 . 1 1 14 14 LEU HG H 1 1.79 0.02 . 1 . . . . 377 LEU HG . 16853 1 176 . 1 1 14 14 LEU C C 13 178.1 0.3 . 1 . . . . 377 LEU C . 16853 1 177 . 1 1 14 14 LEU CA C 13 57.8 0.3 . 1 . . . . 377 LEU CA . 16853 1 178 . 1 1 14 14 LEU CB C 13 41.2 0.3 . 1 . . . . 377 LEU CB . 16853 1 179 . 1 1 14 14 LEU CD1 C 13 24.0 0.3 . 1 . . . . 377 LEU CD1 . 16853 1 180 . 1 1 14 14 LEU CD2 C 13 23.9 0.3 . 1 . . . . 377 LEU CD2 . 16853 1 181 . 1 1 14 14 LEU CG C 13 26.7 0.3 . 1 . . . . 377 LEU CG . 16853 1 182 . 1 1 14 14 LEU N N 15 119.0 0.3 . 1 . . . . 377 LEU N . 16853 1 183 . 1 1 15 15 GLY H H 1 8.58 0.02 . 1 . . . . 378 GLY H . 16853 1 184 . 1 1 15 15 GLY HA2 H 1 3.67 0.02 . 2 . . . . 378 GLY HA2 . 16853 1 185 . 1 1 15 15 GLY HA3 H 1 3.57 0.02 . 2 . . . . 378 GLY HA3 . 16853 1 186 . 1 1 15 15 GLY C C 13 174.5 0.3 . 1 . . . . 378 GLY C . 16853 1 187 . 1 1 15 15 GLY CA C 13 46.8 0.3 . 1 . . . . 378 GLY CA . 16853 1 188 . 1 1 15 15 GLY N N 15 106.2 0.3 . 1 . . . . 378 GLY N . 16853 1 189 . 1 1 16 16 GLY H H 1 8.49 0.02 . 1 . . . . 379 GLY H . 16853 1 190 . 1 1 16 16 GLY HA2 H 1 3.73 0.02 . 2 . . . . 379 GLY HA2 . 16853 1 191 . 1 1 16 16 GLY HA3 H 1 3.57 0.02 . 2 . . . . 379 GLY HA3 . 16853 1 192 . 1 1 16 16 GLY C C 13 174.1 0.3 . 1 . . . . 379 GLY C . 16853 1 193 . 1 1 16 16 GLY CA C 13 46.9 0.3 . 1 . . . . 379 GLY CA . 16853 1 194 . 1 1 16 16 GLY N N 15 109.6 0.3 . 1 . . . . 379 GLY N . 16853 1 195 . 1 1 17 17 VAL H H 1 8.47 0.02 . 1 . . . . 380 VAL H . 16853 1 196 . 1 1 17 17 VAL HA H 1 3.55 0.02 . 1 . . . . 380 VAL HA . 16853 1 197 . 1 1 17 17 VAL HB H 1 2.21 0.02 . 1 . . . . 380 VAL HB . 16853 1 198 . 1 1 17 17 VAL HG11 H 1 1.04 0.02 . 1 . . . . 380 VAL HG1 . 16853 1 199 . 1 1 17 17 VAL HG12 H 1 1.04 0.02 . 1 . . . . 380 VAL HG1 . 16853 1 200 . 1 1 17 17 VAL HG13 H 1 1.04 0.02 . 1 . . . . 380 VAL HG1 . 16853 1 201 . 1 1 17 17 VAL HG21 H 1 0.89 0.02 . 1 . . . . 380 VAL HG2 . 16853 1 202 . 1 1 17 17 VAL HG22 H 1 0.89 0.02 . 1 . . . . 380 VAL HG2 . 16853 1 203 . 1 1 17 17 VAL HG23 H 1 0.89 0.02 . 1 . . . . 380 VAL HG2 . 16853 1 204 . 1 1 17 17 VAL C C 13 176.8 0.3 . 1 . . . . 380 VAL C . 16853 1 205 . 1 1 17 17 VAL CA C 13 66.5 0.3 . 1 . . . . 380 VAL CA . 16853 1 206 . 1 1 17 17 VAL CB C 13 30.8 0.3 . 1 . . . . 380 VAL CB . 16853 1 207 . 1 1 17 17 VAL CG1 C 13 22.7 0.3 . 1 . . . . 380 VAL CG1 . 16853 1 208 . 1 1 17 17 VAL CG2 C 13 20.8 0.3 . 1 . . . . 380 VAL CG2 . 16853 1 209 . 1 1 17 17 VAL N N 15 121.5 0.3 . 1 . . . . 380 VAL N . 16853 1 210 . 1 1 18 18 ALA H H 1 8.47 0.02 . 1 . . . . 381 ALA H . 16853 1 211 . 1 1 18 18 ALA HA H 1 3.90 0.02 . 1 . . . . 381 ALA HA . 16853 1 212 . 1 1 18 18 ALA HB1 H 1 1.41 0.02 . 1 . . . . 381 ALA HB . 16853 1 213 . 1 1 18 18 ALA HB2 H 1 1.41 0.02 . 1 . . . . 381 ALA HB . 16853 1 214 . 1 1 18 18 ALA HB3 H 1 1.41 0.02 . 1 . . . . 381 ALA HB . 16853 1 215 . 1 1 18 18 ALA C C 13 178.6 0.3 . 1 . . . . 381 ALA C . 16853 1 216 . 1 1 18 18 ALA CA C 13 55.1 0.3 . 1 . . . . 381 ALA CA . 16853 1 217 . 1 1 18 18 ALA CB C 13 17.1 0.3 . 1 . . . . 381 ALA CB . 16853 1 218 . 1 1 18 18 ALA N N 15 121.5 0.3 . 1 . . . . 381 ALA N . 16853 1 219 . 1 1 19 19 GLY H H 1 8.56 0.02 . 1 . . . . 382 GLY H . 16853 1 220 . 1 1 19 19 GLY HA2 H 1 3.57 0.02 . 2 . . . . 382 GLY HA2 . 16853 1 221 . 1 1 19 19 GLY HA3 H 1 3.48 0.02 . 2 . . . . 382 GLY HA3 . 16853 1 222 . 1 1 19 19 GLY C C 13 176.8 0.3 . 1 . . . . 382 GLY C . 16853 1 223 . 1 1 19 19 GLY CA C 13 46.7 0.3 . 1 . . . . 382 GLY CA . 16853 1 224 . 1 1 19 19 GLY N N 15 104.4 0.3 . 1 . . . . 382 GLY N . 16853 1 225 . 1 1 20 20 LEU H H 1 8.27 0.02 . 1 . . . . 383 LEU H . 16853 1 226 . 1 1 20 20 LEU HA H 1 4.08 0.02 . 1 . . . . 383 LEU HA . 16853 1 227 . 1 1 20 20 LEU HB2 H 1 1.82 0.02 . 2 . . . . 383 LEU HB2 . 16853 1 228 . 1 1 20 20 LEU HB3 H 1 1.75 0.02 . 2 . . . . 383 LEU HB3 . 16853 1 229 . 1 1 20 20 LEU HD11 H 1 0.87 0.02 . 1 . . . . 383 LEU HD1 . 16853 1 230 . 1 1 20 20 LEU HD12 H 1 0.87 0.02 . 1 . . . . 383 LEU HD1 . 16853 1 231 . 1 1 20 20 LEU HD13 H 1 0.87 0.02 . 1 . . . . 383 LEU HD1 . 16853 1 232 . 1 1 20 20 LEU HD21 H 1 0.84 0.02 . 1 . . . . 383 LEU HD2 . 16853 1 233 . 1 1 20 20 LEU HD22 H 1 0.84 0.02 . 1 . . . . 383 LEU HD2 . 16853 1 234 . 1 1 20 20 LEU HD23 H 1 0.84 0.02 . 1 . . . . 383 LEU HD2 . 16853 1 235 . 1 1 20 20 LEU HG H 1 1.78 0.02 . 1 . . . . 383 LEU HG . 16853 1 236 . 1 1 20 20 LEU C C 13 178.2 0.3 . 1 . . . . 383 LEU C . 16853 1 237 . 1 1 20 20 LEU CA C 13 57.9 0.3 . 1 . . . . 383 LEU CA . 16853 1 238 . 1 1 20 20 LEU CB C 13 41.4 0.3 . 1 . . . . 383 LEU CB . 16853 1 239 . 1 1 20 20 LEU CD1 C 13 23.8 0.3 . 1 . . . . 383 LEU CD1 . 16853 1 240 . 1 1 20 20 LEU CD2 C 13 23.9 0.3 . 1 . . . . 383 LEU CD2 . 16853 1 241 . 1 1 20 20 LEU CG C 13 26.4 0.3 . 1 . . . . 383 LEU CG . 16853 1 242 . 1 1 20 20 LEU N N 15 122.0 0.3 . 1 . . . . 383 LEU N . 16853 1 243 . 1 1 21 21 LEU H H 1 8.34 0.02 . 1 . . . . 384 LEU H . 16853 1 244 . 1 1 21 21 LEU HA H 1 3.96 0.02 . 1 . . . . 384 LEU HA . 16853 1 245 . 1 1 21 21 LEU HB2 H 1 1.96 0.02 . 2 . . . . 384 LEU HB2 . 16853 1 246 . 1 1 21 21 LEU HB3 H 1 1.38 0.02 . 2 . . . . 384 LEU HB3 . 16853 1 247 . 1 1 21 21 LEU HD11 H 1 0.79 0.02 . 1 . . . . 384 LEU HD1 . 16853 1 248 . 1 1 21 21 LEU HD12 H 1 0.79 0.02 . 1 . . . . 384 LEU HD1 . 16853 1 249 . 1 1 21 21 LEU HD13 H 1 0.79 0.02 . 1 . . . . 384 LEU HD1 . 16853 1 250 . 1 1 21 21 LEU HD21 H 1 0.76 0.02 . 1 . . . . 384 LEU HD2 . 16853 1 251 . 1 1 21 21 LEU HD22 H 1 0.76 0.02 . 1 . . . . 384 LEU HD2 . 16853 1 252 . 1 1 21 21 LEU HD23 H 1 0.76 0.02 . 1 . . . . 384 LEU HD2 . 16853 1 253 . 1 1 21 21 LEU HG H 1 1.91 0.02 . 1 . . . . 384 LEU HG . 16853 1 254 . 1 1 21 21 LEU C C 13 178.4 0.3 . 1 . . . . 384 LEU C . 16853 1 255 . 1 1 21 21 LEU CA C 13 57.8 0.3 . 1 . . . . 384 LEU CA . 16853 1 256 . 1 1 21 21 LEU CB C 13 40.9 0.3 . 1 . . . . 384 LEU CB . 16853 1 257 . 1 1 21 21 LEU CD1 C 13 24.7 0.3 . 1 . . . . 384 LEU CD1 . 16853 1 258 . 1 1 21 21 LEU CD2 C 13 22.3 0.3 . 1 . . . . 384 LEU CD2 . 16853 1 259 . 1 1 21 21 LEU CG C 13 26.3 0.3 . 1 . . . . 384 LEU CG . 16853 1 260 . 1 1 21 21 LEU N N 15 118.5 0.3 . 1 . . . . 384 LEU N . 16853 1 261 . 1 1 22 22 LEU H H 1 8.29 0.02 . 1 . . . . 385 LEU H . 16853 1 262 . 1 1 22 22 LEU HA H 1 3.97 0.02 . 1 . . . . 385 LEU HA . 16853 1 263 . 1 1 22 22 LEU HB2 H 1 1.76 0.02 . 2 . . . . 385 LEU HB2 . 16853 1 264 . 1 1 22 22 LEU HB3 H 1 1.66 0.02 . 2 . . . . 385 LEU HB3 . 16853 1 265 . 1 1 22 22 LEU HD11 H 1 0.80 0.02 . 1 . . . . 385 LEU HD1 . 16853 1 266 . 1 1 22 22 LEU HD12 H 1 0.80 0.02 . 1 . . . . 385 LEU HD1 . 16853 1 267 . 1 1 22 22 LEU HD13 H 1 0.80 0.02 . 1 . . . . 385 LEU HD1 . 16853 1 268 . 1 1 22 22 LEU HD21 H 1 0.76 0.02 . 1 . . . . 385 LEU HD2 . 16853 1 269 . 1 1 22 22 LEU HD22 H 1 0.76 0.02 . 1 . . . . 385 LEU HD2 . 16853 1 270 . 1 1 22 22 LEU HD23 H 1 0.76 0.02 . 1 . . . . 385 LEU HD2 . 16853 1 271 . 1 1 22 22 LEU HG H 1 1.67 0.02 . 1 . . . . 385 LEU HG . 16853 1 272 . 1 1 22 22 LEU C C 13 177.8 0.3 . 1 . . . . 385 LEU C . 16853 1 273 . 1 1 22 22 LEU CA C 13 57.8 0.3 . 1 . . . . 385 LEU CA . 16853 1 274 . 1 1 22 22 LEU CB C 13 41.1 0.3 . 1 . . . . 385 LEU CB . 16853 1 275 . 1 1 22 22 LEU CD1 C 13 23.8 0.3 . 1 . . . . 385 LEU CD1 . 16853 1 276 . 1 1 22 22 LEU CD2 C 13 23.8 0.3 . 1 . . . . 385 LEU CD2 . 16853 1 277 . 1 1 22 22 LEU CG C 13 26.9 0.3 . 1 . . . . 385 LEU CG . 16853 1 278 . 1 1 22 22 LEU N N 15 119.6 0.3 . 1 . . . . 385 LEU N . 16853 1 279 . 1 1 23 23 PHE H H 1 8.40 0.02 . 1 . . . . 386 PHE H . 16853 1 280 . 1 1 23 23 PHE HA H 1 4.23 0.02 . 1 . . . . 386 PHE HA . 16853 1 281 . 1 1 23 23 PHE HB2 H 1 3.22 0.02 . 1 . . . . 386 PHE HB2 . 16853 1 282 . 1 1 23 23 PHE HB3 H 1 3.22 0.02 . 1 . . . . 386 PHE HB3 . 16853 1 283 . 1 1 23 23 PHE HD1 H 1 7.14 0.02 . 1 . . . . 386 PHE HD1 . 16853 1 284 . 1 1 23 23 PHE HD2 H 1 7.14 0.02 . 1 . . . . 386 PHE HD2 . 16853 1 285 . 1 1 23 23 PHE HE1 H 1 7.06 0.02 . 3 . . . . 386 PHE HE1 . 16853 1 286 . 1 1 23 23 PHE HE2 H 1 7.14 0.02 . 3 . . . . 386 PHE HE2 . 16853 1 287 . 1 1 23 23 PHE HZ H 1 7.00 0.02 . 1 . . . . 386 PHE HZ . 16853 1 288 . 1 1 23 23 PHE C C 13 177.4 0.3 . 1 . . . . 386 PHE C . 16853 1 289 . 1 1 23 23 PHE CA C 13 61.1 0.3 . 1 . . . . 386 PHE CA . 16853 1 290 . 1 1 23 23 PHE CB C 13 38.3 0.3 . 1 . . . . 386 PHE CB . 16853 1 291 . 1 1 23 23 PHE CD1 C 13 130.7 0.3 . 1 . . . . 386 PHE CD1 . 16853 1 292 . 1 1 23 23 PHE CD2 C 13 130.7 0.3 . 1 . . . . 386 PHE CD2 . 16853 1 293 . 1 1 23 23 PHE CE1 C 13 129.8 0.3 . 1 . . . . 386 PHE CE1 . 16853 1 294 . 1 1 23 23 PHE CE2 C 13 129.8 0.3 . 1 . . . . 386 PHE CE2 . 16853 1 295 . 1 1 23 23 PHE CZ C 13 128.1 0.3 . 1 . . . . 386 PHE CZ . 16853 1 296 . 1 1 23 23 PHE N N 15 119.0 0.3 . 1 . . . . 386 PHE N . 16853 1 297 . 1 1 24 24 ILE H H 1 8.63 0.02 . 1 . . . . 387 ILE H . 16853 1 298 . 1 1 24 24 ILE HA H 1 3.64 0.02 . 1 . . . . 387 ILE HA . 16853 1 299 . 1 1 24 24 ILE HB H 1 2.03 0.02 . 1 . . . . 387 ILE HB . 16853 1 300 . 1 1 24 24 ILE HD11 H 1 0.82 0.02 . 1 . . . . 387 ILE HD1 . 16853 1 301 . 1 1 24 24 ILE HD12 H 1 0.82 0.02 . 1 . . . . 387 ILE HD1 . 16853 1 302 . 1 1 24 24 ILE HD13 H 1 0.82 0.02 . 1 . . . . 387 ILE HD1 . 16853 1 303 . 1 1 24 24 ILE HG12 H 1 1.07 0.02 . 2 . . . . 387 ILE HG12 . 16853 1 304 . 1 1 24 24 ILE HG13 H 1 1.06 0.02 . 2 . . . . 387 ILE HG13 . 16853 1 305 . 1 1 24 24 ILE HG21 H 1 0.89 0.02 . 1 . . . . 387 ILE HG2 . 16853 1 306 . 1 1 24 24 ILE HG22 H 1 0.89 0.02 . 1 . . . . 387 ILE HG2 . 16853 1 307 . 1 1 24 24 ILE HG23 H 1 0.89 0.02 . 1 . . . . 387 ILE HG2 . 16853 1 308 . 1 1 24 24 ILE C C 13 177.8 0.3 . 1 . . . . 387 ILE C . 16853 1 309 . 1 1 24 24 ILE CA C 13 65.0 0.3 . 1 . . . . 387 ILE CA . 16853 1 310 . 1 1 24 24 ILE CB C 13 37.2 0.3 . 1 . . . . 387 ILE CB . 16853 1 311 . 1 1 24 24 ILE CD1 C 13 12.8 0.3 . 1 . . . . 387 ILE CD1 . 16853 1 312 . 1 1 24 24 ILE CG1 C 13 28.9 0.3 . 1 . . . . 387 ILE CG1 . 16853 1 313 . 1 1 24 24 ILE CG2 C 13 16.8 0.3 . 1 . . . . 387 ILE CG2 . 16853 1 314 . 1 1 24 24 ILE N N 15 119.3 0.3 . 1 . . . . 387 ILE N . 16853 1 315 . 1 1 25 25 GLY H H 1 8.90 0.02 . 1 . . . . 388 GLY H . 16853 1 316 . 1 1 25 25 GLY HA2 H 1 3.68 0.02 . 2 . . . . 388 GLY HA2 . 16853 1 317 . 1 1 25 25 GLY HA3 H 1 3.65 0.02 . 2 . . . . 388 GLY HA3 . 16853 1 318 . 1 1 25 25 GLY C C 13 174.8 0.3 . 1 . . . . 388 GLY C . 16853 1 319 . 1 1 25 25 GLY CA C 13 47.3 0.3 . 1 . . . . 388 GLY CA . 16853 1 320 . 1 1 25 25 GLY N N 15 108.1 0.3 . 1 . . . . 388 GLY N . 16853 1 321 . 1 1 26 26 LEU H H 1 8.81 0.02 . 1 . . . . 389 LEU H . 16853 1 322 . 1 1 26 26 LEU HA H 1 4.13 0.02 . 1 . . . . 389 LEU HA . 16853 1 323 . 1 1 26 26 LEU HB2 H 1 2.05 0.02 . 2 . . . . 389 LEU HB2 . 16853 1 324 . 1 1 26 26 LEU HB3 H 1 1.53 0.02 . 2 . . . . 389 LEU HB3 . 16853 1 325 . 1 1 26 26 LEU HD11 H 1 0.85 0.02 . 1 . . . . 389 LEU HD1 . 16853 1 326 . 1 1 26 26 LEU HD12 H 1 0.85 0.02 . 1 . . . . 389 LEU HD1 . 16853 1 327 . 1 1 26 26 LEU HD13 H 1 0.85 0.02 . 1 . . . . 389 LEU HD1 . 16853 1 328 . 1 1 26 26 LEU HD21 H 1 0.85 0.02 . 1 . . . . 389 LEU HD2 . 16853 1 329 . 1 1 26 26 LEU HD22 H 1 0.85 0.02 . 1 . . . . 389 LEU HD2 . 16853 1 330 . 1 1 26 26 LEU HD23 H 1 0.85 0.02 . 1 . . . . 389 LEU HD2 . 16853 1 331 . 1 1 26 26 LEU HG H 1 1.88 0.02 . 1 . . . . 389 LEU HG . 16853 1 332 . 1 1 26 26 LEU C C 13 178.5 0.3 . 1 . . . . 389 LEU C . 16853 1 333 . 1 1 26 26 LEU CA C 13 57.6 0.3 . 1 . . . . 389 LEU CA . 16853 1 334 . 1 1 26 26 LEU CB C 13 41.3 0.3 . 1 . . . . 389 LEU CB . 16853 1 335 . 1 1 26 26 LEU CD1 C 13 23.3 0.3 . 1 . . . . 389 LEU CD1 . 16853 1 336 . 1 1 26 26 LEU CD2 C 13 25.0 0.3 . 1 . . . . 389 LEU CD2 . 16853 1 337 . 1 1 26 26 LEU CG C 13 26.5 0.3 . 1 . . . . 389 LEU CG . 16853 1 338 . 1 1 26 26 LEU N N 15 122.3 0.3 . 1 . . . . 389 LEU N . 16853 1 339 . 1 1 27 27 GLY H H 1 8.61 0.02 . 1 . . . . 390 GLY H . 16853 1 340 . 1 1 27 27 GLY HA2 H 1 3.82 0.02 . 2 . . . . 390 GLY HA2 . 16853 1 341 . 1 1 27 27 GLY HA3 H 1 3.67 0.02 . 2 . . . . 390 GLY HA3 . 16853 1 342 . 1 1 27 27 GLY C C 13 175.8 0.3 . 1 . . . . 390 GLY C . 16853 1 343 . 1 1 27 27 GLY CA C 13 47.4 0.3 . 1 . . . . 390 GLY CA . 16853 1 344 . 1 1 27 27 GLY N N 15 108.2 0.3 . 1 . . . . 390 GLY N . 16853 1 345 . 1 1 28 28 ILE H H 1 8.78 0.02 . 1 . . . . 391 ILE H . 16853 1 346 . 1 1 28 28 ILE HA H 1 3.71 0.02 . 1 . . . . 391 ILE HA . 16853 1 347 . 1 1 28 28 ILE HB H 1 2.09 0.02 . 1 . . . . 391 ILE HB . 16853 1 348 . 1 1 28 28 ILE HD11 H 1 0.86 0.02 . 1 . . . . 391 ILE HD1 . 16853 1 349 . 1 1 28 28 ILE HD12 H 1 0.86 0.02 . 1 . . . . 391 ILE HD1 . 16853 1 350 . 1 1 28 28 ILE HD13 H 1 0.86 0.02 . 1 . . . . 391 ILE HD1 . 16853 1 351 . 1 1 28 28 ILE HG12 H 1 1.05 0.02 . 2 . . . . 391 ILE HG12 . 16853 1 352 . 1 1 28 28 ILE HG13 H 1 1.03 0.02 . 2 . . . . 391 ILE HG13 . 16853 1 353 . 1 1 28 28 ILE HG21 H 1 0.90 0.02 . 1 . . . . 391 ILE HG2 . 16853 1 354 . 1 1 28 28 ILE HG22 H 1 0.90 0.02 . 1 . . . . 391 ILE HG2 . 16853 1 355 . 1 1 28 28 ILE HG23 H 1 0.90 0.02 . 1 . . . . 391 ILE HG2 . 16853 1 356 . 1 1 28 28 ILE C C 13 177.1 0.3 . 1 . . . . 391 ILE C . 16853 1 357 . 1 1 28 28 ILE CA C 13 65.2 0.3 . 1 . . . . 391 ILE CA . 16853 1 358 . 1 1 28 28 ILE CB C 13 37.2 0.3 . 1 . . . . 391 ILE CB . 16853 1 359 . 1 1 28 28 ILE CD1 C 13 13.4 0.3 . 1 . . . . 391 ILE CD1 . 16853 1 360 . 1 1 28 28 ILE CG1 C 13 28.6 0.3 . 1 . . . . 391 ILE CG1 . 16853 1 361 . 1 1 28 28 ILE CG2 C 13 17.1 0.3 . 1 . . . . 391 ILE CG2 . 16853 1 362 . 1 1 28 28 ILE N N 15 123.7 0.3 . 1 . . . . 391 ILE N . 16853 1 363 . 1 1 29 29 PHE H H 1 8.69 0.02 . 1 . . . . 392 PHE H . 16853 1 364 . 1 1 29 29 PHE HA H 1 4.05 0.02 . 1 . . . . 392 PHE HA . 16853 1 365 . 1 1 29 29 PHE HB2 H 1 3.20 0.02 . 2 . . . . 392 PHE HB2 . 16853 1 366 . 1 1 29 29 PHE HB3 H 1 3.11 0.02 . 2 . . . . 392 PHE HB3 . 16853 1 367 . 1 1 29 29 PHE HD1 H 1 6.74 0.02 . 1 . . . . 392 PHE HD1 . 16853 1 368 . 1 1 29 29 PHE HD2 H 1 6.74 0.02 . 1 . . . . 392 PHE HD2 . 16853 1 369 . 1 1 29 29 PHE HE1 H 1 7.09 0.02 . 1 . . . . 392 PHE HE1 . 16853 1 370 . 1 1 29 29 PHE HE2 H 1 7.09 0.02 . 1 . . . . 392 PHE HE2 . 16853 1 371 . 1 1 29 29 PHE HZ H 1 7.24 0.02 . 1 . . . . 392 PHE HZ . 16853 1 372 . 1 1 29 29 PHE C C 13 176.6 0.3 . 1 . . . . 392 PHE C . 16853 1 373 . 1 1 29 29 PHE CA C 13 61.6 0.3 . 1 . . . . 392 PHE CA . 16853 1 374 . 1 1 29 29 PHE CB C 13 38.8 0.3 . 1 . . . . 392 PHE CB . 16853 1 375 . 1 1 29 29 PHE CD1 C 13 130.9 0.3 . 1 . . . . 392 PHE CD1 . 16853 1 376 . 1 1 29 29 PHE CD2 C 13 130.9 0.3 . 1 . . . . 392 PHE CD2 . 16853 1 377 . 1 1 29 29 PHE CE1 C 13 130.5 0.3 . 1 . . . . 392 PHE CE1 . 16853 1 378 . 1 1 29 29 PHE CE2 C 13 130.5 0.3 . 1 . . . . 392 PHE CE2 . 16853 1 379 . 1 1 29 29 PHE CZ C 13 129.1 0.3 . 1 . . . . 392 PHE CZ . 16853 1 380 . 1 1 29 29 PHE N N 15 121.2 0.3 . 1 . . . . 392 PHE N . 16853 1 381 . 1 1 30 30 PHE H H 1 8.90 0.02 . 1 . . . . 393 PHE H . 16853 1 382 . 1 1 30 30 PHE HA H 1 4.15 0.02 . 1 . . . . 393 PHE HA . 16853 1 383 . 1 1 30 30 PHE HB2 H 1 3.25 0.02 . 2 . . . . 393 PHE HB2 . 16853 1 384 . 1 1 30 30 PHE HB3 H 1 3.11 0.02 . 2 . . . . 393 PHE HB3 . 16853 1 385 . 1 1 30 30 PHE HD1 H 1 7.37 0.02 . 3 . . . . 393 PHE HD1 . 16853 1 386 . 1 1 30 30 PHE HD2 H 1 7.42 0.02 . 3 . . . . 393 PHE HD2 . 16853 1 387 . 1 1 30 30 PHE HE1 H 1 7.36 0.02 . 3 . . . . 393 PHE HE1 . 16853 1 388 . 1 1 30 30 PHE HE2 H 1 7.41 0.02 . 3 . . . . 393 PHE HE2 . 16853 1 389 . 1 1 30 30 PHE HZ H 1 7.27 0.02 . 1 . . . . 393 PHE HZ . 16853 1 390 . 1 1 30 30 PHE C C 13 177.9 0.3 . 1 . . . . 393 PHE C . 16853 1 391 . 1 1 30 30 PHE CA C 13 60.9 0.3 . 1 . . . . 393 PHE CA . 16853 1 392 . 1 1 30 30 PHE CB C 13 38.4 0.3 . 1 . . . . 393 PHE CB . 16853 1 393 . 1 1 30 30 PHE CD1 C 13 131.5 0.3 . 1 . . . . 393 PHE CD1 . 16853 1 394 . 1 1 30 30 PHE CD2 C 13 131.4 0.3 . 1 . . . . 393 PHE CD2 . 16853 1 395 . 1 1 30 30 PHE CE1 C 13 130.6 0.3 . 1 . . . . 393 PHE CE1 . 16853 1 396 . 1 1 30 30 PHE CE2 C 13 130.6 0.3 . 1 . . . . 393 PHE CE2 . 16853 1 397 . 1 1 30 30 PHE CZ C 13 129.1 0.3 . 1 . . . . 393 PHE CZ . 16853 1 398 . 1 1 30 30 PHE N N 15 116.3 0.3 . 1 . . . . 393 PHE N . 16853 1 399 . 1 1 31 31 SER H H 1 8.18 0.02 . 1 . . . . 394 SER H . 16853 1 400 . 1 1 31 31 SER HA H 1 4.10 0.02 . 1 . . . . 394 SER HA . 16853 1 401 . 1 1 31 31 SER HB2 H 1 3.95 0.02 . 2 . . . . 394 SER HB2 . 16853 1 402 . 1 1 31 31 SER HB3 H 1 3.95 0.02 . 2 . . . . 394 SER HB3 . 16853 1 403 . 1 1 31 31 SER C C 13 175.7 0.3 . 1 . . . . 394 SER C . 16853 1 404 . 1 1 31 31 SER CA C 13 62.8 0.3 . 1 . . . . 394 SER CA . 16853 1 405 . 1 1 31 31 SER CB C 13 62.9 0.3 . 1 . . . . 394 SER CB . 16853 1 406 . 1 1 31 31 SER N N 15 116.9 0.3 . 1 . . . . 394 SER N . 16853 1 407 . 1 1 32 32 VAL H H 1 8.37 0.02 . 1 . . . . 395 VAL H . 16853 1 408 . 1 1 32 32 VAL HA H 1 3.80 0.02 . 1 . . . . 395 VAL HA . 16853 1 409 . 1 1 32 32 VAL HB H 1 2.15 0.02 . 1 . . . . 395 VAL HB . 16853 1 410 . 1 1 32 32 VAL HG11 H 1 1.05 0.02 . 1 . . . . 395 VAL HG1 . 16853 1 411 . 1 1 32 32 VAL HG12 H 1 1.05 0.02 . 1 . . . . 395 VAL HG1 . 16853 1 412 . 1 1 32 32 VAL HG13 H 1 1.05 0.02 . 1 . . . . 395 VAL HG1 . 16853 1 413 . 1 1 32 32 VAL HG21 H 1 0.92 0.02 . 1 . . . . 395 VAL HG2 . 16853 1 414 . 1 1 32 32 VAL HG22 H 1 0.92 0.02 . 1 . . . . 395 VAL HG2 . 16853 1 415 . 1 1 32 32 VAL HG23 H 1 0.92 0.02 . 1 . . . . 395 VAL HG2 . 16853 1 416 . 1 1 32 32 VAL C C 13 177.3 0.3 . 1 . . . . 395 VAL C . 16853 1 417 . 1 1 32 32 VAL CA C 13 64.7 0.3 . 1 . . . . 395 VAL CA . 16853 1 418 . 1 1 32 32 VAL CB C 13 31.3 0.3 . 1 . . . . 395 VAL CB . 16853 1 419 . 1 1 32 32 VAL CG1 C 13 21.7 0.3 . 1 . . . . 395 VAL CG1 . 16853 1 420 . 1 1 32 32 VAL CG2 C 13 21.2 0.3 . 1 . . . . 395 VAL CG2 . 16853 1 421 . 1 1 32 32 VAL N N 15 120.8 0.3 . 1 . . . . 395 VAL N . 16853 1 422 . 1 1 33 33 ARG H H 1 7.99 0.02 . 1 . . . . 396 ARG H . 16853 1 423 . 1 1 33 33 ARG HA H 1 4.04 0.02 . 1 . . . . 396 ARG HA . 16853 1 424 . 1 1 33 33 ARG HB2 H 1 1.72 0.02 . 2 . . . . 396 ARG HB2 . 16853 1 425 . 1 1 33 33 ARG HB3 H 1 1.72 0.02 . 2 . . . . 396 ARG HB3 . 16853 1 426 . 1 1 33 33 ARG HD2 H 1 2.92 0.02 . 2 . . . . 396 ARG HD2 . 16853 1 427 . 1 1 33 33 ARG HD3 H 1 2.87 0.02 . 2 . . . . 396 ARG HD3 . 16853 1 428 . 1 1 33 33 ARG HG2 H 1 1.44 0.02 . 2 . . . . 396 ARG HG2 . 16853 1 429 . 1 1 33 33 ARG HG3 H 1 1.44 0.02 . 2 . . . . 396 ARG HG3 . 16853 1 430 . 1 1 33 33 ARG C C 13 177.4 0.3 . 1 . . . . 396 ARG C . 16853 1 431 . 1 1 33 33 ARG CA C 13 57.5 0.3 . 1 . . . . 396 ARG CA . 16853 1 432 . 1 1 33 33 ARG CB C 13 29.6 0.3 . 1 . . . . 396 ARG CB . 16853 1 433 . 1 1 33 33 ARG CD C 13 42.8 0.3 . 1 . . . . 396 ARG CD . 16853 1 434 . 1 1 33 33 ARG CG C 13 26.5 0.3 . 1 . . . . 396 ARG CG . 16853 1 435 . 1 1 33 33 ARG N N 15 120.5 0.3 . 1 . . . . 396 ARG N . 16853 1 436 . 1 1 34 34 SER H H 1 7.90 0.02 . 1 . . . . 397 SER H . 16853 1 437 . 1 1 34 34 SER HA H 1 4.29 0.02 . 1 . . . . 397 SER HA . 16853 1 438 . 1 1 34 34 SER HB2 H 1 3.96 0.02 . 2 . . . . 397 SER HB2 . 16853 1 439 . 1 1 34 34 SER HB3 H 1 3.91 0.02 . 2 . . . . 397 SER HB3 . 16853 1 440 . 1 1 34 34 SER C C 13 175.5 0.3 . 1 . . . . 397 SER C . 16853 1 441 . 1 1 34 34 SER CA C 13 59.6 0.3 . 1 . . . . 397 SER CA . 16853 1 442 . 1 1 34 34 SER CB C 13 62.9 0.3 . 1 . . . . 397 SER CB . 16853 1 443 . 1 1 34 34 SER N N 15 114.8 0.3 . 1 . . . . 397 SER N . 16853 1 444 . 1 1 35 35 ARG H H 1 7.94 0.02 . 1 . . . . 398 ARG H . 16853 1 445 . 1 1 35 35 ARG HA H 1 4.25 0.02 . 1 . . . . 398 ARG HA . 16853 1 446 . 1 1 35 35 ARG HB2 H 1 1.88 0.02 . 1 . . . . 398 ARG HB2 . 16853 1 447 . 1 1 35 35 ARG HB3 H 1 1.88 0.02 . 1 . . . . 398 ARG HB3 . 16853 1 448 . 1 1 35 35 ARG HD2 H 1 3.22 0.02 . 2 . . . . 398 ARG HD2 . 16853 1 449 . 1 1 35 35 ARG HD3 H 1 3.22 0.02 . 2 . . . . 398 ARG HD3 . 16853 1 450 . 1 1 35 35 ARG HG2 H 1 1.74 0.02 . 2 . . . . 398 ARG HG2 . 16853 1 451 . 1 1 35 35 ARG HG3 H 1 1.68 0.02 . 2 . . . . 398 ARG HG3 . 16853 1 452 . 1 1 35 35 ARG C C 13 177.3 0.3 . 1 . . . . 398 ARG C . 16853 1 453 . 1 1 35 35 ARG CA C 13 57.4 0.3 . 1 . . . . 398 ARG CA . 16853 1 454 . 1 1 35 35 ARG CB C 13 30.0 0.3 . 1 . . . . 398 ARG CB . 16853 1 455 . 1 1 35 35 ARG CD C 13 43.0 0.3 . 1 . . . . 398 ARG CD . 16853 1 456 . 1 1 35 35 ARG CG C 13 27.1 0.3 . 1 . . . . 398 ARG CG . 16853 1 457 . 1 1 35 35 ARG N N 15 122.2 0.3 . 1 . . . . 398 ARG N . 16853 1 458 . 1 1 36 36 HIS HA H 1 4.62 0.02 . 1 . . . . 399 HIS HA . 16853 1 459 . 1 1 36 36 HIS HB2 H 1 3.35 0.02 . 2 . . . . 399 HIS HB2 . 16853 1 460 . 1 1 36 36 HIS HB3 H 1 3.26 0.02 . 2 . . . . 399 HIS HB3 . 16853 1 461 . 1 1 36 36 HIS HD2 H 1 7.07 0.02 . 1 . . . . 399 HIS HD2 . 16853 1 462 . 1 1 36 36 HIS HE1 H 1 7.94 0.02 . 1 . . . . 399 HIS HE1 . 16853 1 463 . 1 1 36 36 HIS C C 13 175.1 0.3 . 1 . . . . 399 HIS C . 16853 1 464 . 1 1 36 36 HIS CA C 13 55.7 0.3 . 1 . . . . 399 HIS CA . 16853 1 465 . 1 1 36 36 HIS CB C 13 28.1 0.3 . 1 . . . . 399 HIS CB . 16853 1 466 . 1 1 36 36 HIS CD2 C 13 118.9 0.3 . 1 . . . . 399 HIS CD2 . 16853 1 467 . 1 1 36 36 HIS CE1 C 13 137.7 0.3 . 1 . . . . 399 HIS CE1 . 16853 1 468 . 1 1 37 37 ARG H H 1 8.19 0.02 . 1 . . . . 400 ARG H . 16853 1 469 . 1 1 37 37 ARG HA H 1 4.25 0.02 . 1 . . . . 400 ARG HA . 16853 1 470 . 1 1 37 37 ARG HB2 H 1 1.91 0.02 . 2 . . . . 400 ARG HB2 . 16853 1 471 . 1 1 37 37 ARG HB3 H 1 1.90 0.02 . 2 . . . . 400 ARG HB3 . 16853 1 472 . 1 1 37 37 ARG HD2 H 1 3.23 0.02 . 1 . . . . 400 ARG HD2 . 16853 1 473 . 1 1 37 37 ARG HD3 H 1 3.23 0.02 . 1 . . . . 400 ARG HD3 . 16853 1 474 . 1 1 37 37 ARG HG2 H 1 1.73 0.02 . 2 . . . . 400 ARG HG2 . 16853 1 475 . 1 1 37 37 ARG HG3 H 1 1.66 0.02 . 2 . . . . 400 ARG HG3 . 16853 1 476 . 1 1 37 37 ARG C C 13 176.9 0.3 . 1 . . . . 400 ARG C . 16853 1 477 . 1 1 37 37 ARG CA C 13 57.0 0.3 . 1 . . . . 400 ARG CA . 16853 1 478 . 1 1 37 37 ARG CB C 13 29.9 0.3 . 1 . . . . 400 ARG CB . 16853 1 479 . 1 1 37 37 ARG CD C 13 43.0 0.3 . 1 . . . . 400 ARG CD . 16853 1 480 . 1 1 37 37 ARG CG C 13 26.7 0.3 . 1 . . . . 400 ARG CG . 16853 1 481 . 1 1 37 37 ARG N N 15 120.7 0.3 . 1 . . . . 400 ARG N . 16853 1 482 . 1 1 38 38 ARG H H 1 8.00 0.02 . 1 . . . . 401 ARG H . 16853 1 483 . 1 1 38 38 ARG HA H 1 4.24 0.02 . 1 . . . . 401 ARG HA . 16853 1 484 . 1 1 38 38 ARG HB2 H 1 1.88 0.02 . 2 . . . . 401 ARG HB2 . 16853 1 485 . 1 1 38 38 ARG HB3 H 1 1.87 0.02 . 2 . . . . 401 ARG HB3 . 16853 1 486 . 1 1 38 38 ARG HD2 H 1 3.24 0.02 . 2 . . . . 401 ARG HD2 . 16853 1 487 . 1 1 38 38 ARG HD3 H 1 3.22 0.02 . 2 . . . . 401 ARG HD3 . 16853 1 488 . 1 1 38 38 ARG HG2 H 1 1.76 0.02 . 2 . . . . 401 ARG HG2 . 16853 1 489 . 1 1 38 38 ARG HG3 H 1 1.76 0.02 . 2 . . . . 401 ARG HG3 . 16853 1 490 . 1 1 38 38 ARG C C 13 176.9 0.3 . 1 . . . . 401 ARG C . 16853 1 491 . 1 1 38 38 ARG CA C 13 56.0 0.3 . 1 . . . . 401 ARG CA . 16853 1 492 . 1 1 38 38 ARG CB C 13 30.7 0.3 . 1 . . . . 401 ARG CB . 16853 1 493 . 1 1 38 38 ARG CD C 13 43.0 0.3 . 1 . . . . 401 ARG CD . 16853 1 494 . 1 1 38 38 ARG CG C 13 27.0 0.3 . 1 . . . . 401 ARG CG . 16853 1 495 . 1 1 38 38 ARG N N 15 122.1 0.3 . 1 . . . . 401 ARG N . 16853 1 496 . 1 1 39 39 ARG H H 1 8.17 0.02 . 1 . . . . 402 ARG H . 16853 1 497 . 1 1 39 39 ARG HA H 1 4.27 0.02 . 1 . . . . 402 ARG HA . 16853 1 498 . 1 1 39 39 ARG HB2 H 1 1.92 0.02 . 2 . . . . 402 ARG HB2 . 16853 1 499 . 1 1 39 39 ARG HB3 H 1 1.90 0.02 . 2 . . . . 402 ARG HB3 . 16853 1 500 . 1 1 39 39 ARG HD2 H 1 3.24 0.02 . 2 . . . . 402 ARG HD2 . 16853 1 501 . 1 1 39 39 ARG HD3 H 1 3.24 0.02 . 2 . . . . 402 ARG HD3 . 16853 1 502 . 1 1 39 39 ARG HG2 H 1 1.75 0.02 . 2 . . . . 402 ARG HG2 . 16853 1 503 . 1 1 39 39 ARG HG3 H 1 1.69 0.02 . 2 . . . . 402 ARG HG3 . 16853 1 504 . 1 1 39 39 ARG C C 13 177.3 0.3 . 1 . . . . 402 ARG C . 16853 1 505 . 1 1 39 39 ARG CA C 13 57.1 0.3 . 1 . . . . 402 ARG CA . 16853 1 506 . 1 1 39 39 ARG CB C 13 29.9 0.3 . 1 . . . . 402 ARG CB . 16853 1 507 . 1 1 39 39 ARG CD C 13 43.1 0.3 . 1 . . . . 402 ARG CD . 16853 1 508 . 1 1 39 39 ARG CG C 13 27.0 0.3 . 1 . . . . 402 ARG CG . 16853 1 509 . 1 1 39 39 ARG N N 15 121.5 0.3 . 1 . . . . 402 ARG N . 16853 1 510 . 1 1 40 40 GLN H H 1 8.20 0.02 . 1 . . . . 403 GLN H . 16853 1 511 . 1 1 40 40 GLN HA H 1 4.24 0.02 . 1 . . . . 403 GLN HA . 16853 1 512 . 1 1 40 40 GLN HB2 H 1 2.09 0.02 . 2 . . . . 403 GLN HB2 . 16853 1 513 . 1 1 40 40 GLN HB3 H 1 2.09 0.02 . 2 . . . . 403 GLN HB3 . 16853 1 514 . 1 1 40 40 GLN HE21 H 1 6.79 0.02 . 1 . . . . 403 GLN HE21 . 16853 1 515 . 1 1 40 40 GLN HE22 H 1 7.46 0.02 . 1 . . . . 403 GLN HE22 . 16853 1 516 . 1 1 40 40 GLN HG2 H 1 2.38 0.02 . 1 . . . . 403 GLN HG2 . 16853 1 517 . 1 1 40 40 GLN HG3 H 1 2.38 0.02 . 1 . . . . 403 GLN HG3 . 16853 1 518 . 1 1 40 40 GLN C C 13 176.3 0.3 . 1 . . . . 403 GLN C . 16853 1 519 . 1 1 40 40 GLN CA C 13 56.9 0.3 . 1 . . . . 403 GLN CA . 16853 1 520 . 1 1 40 40 GLN CB C 13 28.6 0.3 . 1 . . . . 403 GLN CB . 16853 1 521 . 1 1 40 40 GLN CG C 13 33.5 0.3 . 1 . . . . 403 GLN CG . 16853 1 522 . 1 1 40 40 GLN N N 15 121.7 0.3 . 1 . . . . 403 GLN N . 16853 1 523 . 1 1 40 40 GLN NE2 N 15 112.8 0.3 . 1 . . . . 403 GLN NE2 . 16853 1 524 . 1 1 41 41 ALA H H 1 8.15 0.02 . 1 . . . . 404 ALA H . 16853 1 525 . 1 1 41 41 ALA HA H 1 4.24 0.02 . 1 . . . . 404 ALA HA . 16853 1 526 . 1 1 41 41 ALA HB1 H 1 1.48 0.02 . 1 . . . . 404 ALA HB . 16853 1 527 . 1 1 41 41 ALA HB2 H 1 1.48 0.02 . 1 . . . . 404 ALA HB . 16853 1 528 . 1 1 41 41 ALA HB3 H 1 1.48 0.02 . 1 . . . . 404 ALA HB . 16853 1 529 . 1 1 41 41 ALA C C 13 178.6 0.3 . 1 . . . . 404 ALA C . 16853 1 530 . 1 1 41 41 ALA CA C 13 53.3 0.3 . 1 . . . . 404 ALA CA . 16853 1 531 . 1 1 41 41 ALA CB C 13 18.3 0.3 . 1 . . . . 404 ALA CB . 16853 1 532 . 1 1 41 41 ALA N N 15 123.9 0.3 . 1 . . . . 404 ALA N . 16853 1 533 . 1 1 42 42 GLU H H 1 8.24 0.02 . 1 . . . . 405 GLU H . 16853 1 534 . 1 1 42 42 GLU HA H 1 4.23 0.02 . 1 . . . . 405 GLU HA . 16853 1 535 . 1 1 42 42 GLU HB2 H 1 2.13 0.02 . 2 . . . . 405 GLU HB2 . 16853 1 536 . 1 1 42 42 GLU HB3 H 1 2.13 0.02 . 2 . . . . 405 GLU HB3 . 16853 1 537 . 1 1 42 42 GLU HG2 H 1 2.39 0.02 . 2 . . . . 405 GLU HG2 . 16853 1 538 . 1 1 42 42 GLU HG3 H 1 2.30 0.02 . 2 . . . . 405 GLU HG3 . 16853 1 539 . 1 1 42 42 GLU C C 13 177.1 0.3 . 1 . . . . 405 GLU C . 16853 1 540 . 1 1 42 42 GLU CA C 13 57.0 0.3 . 1 . . . . 405 GLU CA . 16853 1 541 . 1 1 42 42 GLU CB C 13 29.3 0.3 . 1 . . . . 405 GLU CB . 16853 1 542 . 1 1 42 42 GLU CG C 13 35.9 0.3 . 1 . . . . 405 GLU CG . 16853 1 543 . 1 1 42 42 GLU N N 15 120.6 0.3 . 1 . . . . 405 GLU N . 16853 1 544 . 1 1 43 43 ARG H H 1 8.32 0.02 . 1 . . . . 406 ARG H . 16853 1 545 . 1 1 43 43 ARG HA H 1 4.22 0.02 . 1 . . . . 406 ARG HA . 16853 1 546 . 1 1 43 43 ARG HB2 H 1 1.99 0.02 . 2 . . . . 406 ARG HB2 . 16853 1 547 . 1 1 43 43 ARG HB3 H 1 1.99 0.02 . 2 . . . . 406 ARG HB3 . 16853 1 548 . 1 1 43 43 ARG HD2 H 1 3.22 0.02 . 2 . . . . 406 ARG HD2 . 16853 1 549 . 1 1 43 43 ARG HD3 H 1 3.14 0.02 . 2 . . . . 406 ARG HD3 . 16853 1 550 . 1 1 43 43 ARG HG2 H 1 1.85 0.02 . 2 . . . . 406 ARG HG2 . 16853 1 551 . 1 1 43 43 ARG HG3 H 1 1.81 0.02 . 2 . . . . 406 ARG HG3 . 16853 1 552 . 1 1 43 43 ARG C C 13 177.8 0.3 . 1 . . . . 406 ARG C . 16853 1 553 . 1 1 43 43 ARG CA C 13 57.8 0.3 . 1 . . . . 406 ARG CA . 16853 1 554 . 1 1 43 43 ARG CB C 13 29.8 0.3 . 1 . . . . 406 ARG CB . 16853 1 555 . 1 1 43 43 ARG CD C 13 42.9 0.3 . 1 . . . . 406 ARG CD . 16853 1 556 . 1 1 43 43 ARG CG C 13 26.8 0.3 . 1 . . . . 406 ARG CG . 16853 1 557 . 1 1 43 43 ARG N N 15 121.6 0.3 . 1 . . . . 406 ARG N . 16853 1 558 . 1 1 44 44 MET H H 1 8.45 0.02 . 1 . . . . 407 MET H . 16853 1 559 . 1 1 44 44 MET HA H 1 4.31 0.02 . 1 . . . . 407 MET HA . 16853 1 560 . 1 1 44 44 MET HB2 H 1 2.22 0.02 . 2 . . . . 407 MET HB2 . 16853 1 561 . 1 1 44 44 MET HB3 H 1 2.22 0.02 . 2 . . . . 407 MET HB3 . 16853 1 562 . 1 1 44 44 MET HE1 H 1 2.07 0.02 . 1 . . . . 407 MET HE . 16853 1 563 . 1 1 44 44 MET HE2 H 1 2.07 0.02 . 1 . . . . 407 MET HE . 16853 1 564 . 1 1 44 44 MET HE3 H 1 2.07 0.02 . 1 . . . . 407 MET HE . 16853 1 565 . 1 1 44 44 MET HG2 H 1 2.69 0.02 . 2 . . . . 407 MET HG2 . 16853 1 566 . 1 1 44 44 MET HG3 H 1 2.69 0.02 . 2 . . . . 407 MET HG3 . 16853 1 567 . 1 1 44 44 MET C C 13 177.6 0.3 . 1 . . . . 407 MET C . 16853 1 568 . 1 1 44 44 MET CA C 13 57.3 0.3 . 1 . . . . 407 MET CA . 16853 1 569 . 1 1 44 44 MET CB C 13 31.5 0.3 . 1 . . . . 407 MET CB . 16853 1 570 . 1 1 44 44 MET CE C 13 16.7 0.3 . 1 . . . . 407 MET CE . 16853 1 571 . 1 1 44 44 MET CG C 13 32.2 0.3 . 1 . . . . 407 MET CG . 16853 1 572 . 1 1 44 44 MET N N 15 118.5 0.3 . 1 . . . . 407 MET N . 16853 1 573 . 1 1 45 45 SER H H 1 8.13 0.02 . 1 . . . . 408 SER H . 16853 1 574 . 1 1 45 45 SER HA H 1 4.21 0.02 . 1 . . . . 408 SER HA . 16853 1 575 . 1 1 45 45 SER HB2 H 1 4.05 0.02 . 2 . . . . 408 SER HB2 . 16853 1 576 . 1 1 45 45 SER HB3 H 1 4.00 0.02 . 2 . . . . 408 SER HB3 . 16853 1 577 . 1 1 45 45 SER C C 13 174.1 0.3 . 1 . . . . 408 SER C . 16853 1 578 . 1 1 45 45 SER CA C 13 60.8 0.3 . 1 . . . . 408 SER CA . 16853 1 579 . 1 1 45 45 SER CB C 13 62.3 0.3 . 1 . . . . 408 SER CB . 16853 1 580 . 1 1 45 45 SER N N 15 115.8 0.3 . 1 . . . . 408 SER N . 16853 1 581 . 1 1 46 46 GLN H H 1 8.08 0.02 . 1 . . . . 409 GLN H . 16853 1 582 . 1 1 46 46 GLN HA H 1 4.14 0.02 . 1 . . . . 409 GLN HA . 16853 1 583 . 1 1 46 46 GLN HB2 H 1 2.27 0.02 . 2 . . . . 409 GLN HB2 . 16853 1 584 . 1 1 46 46 GLN HB3 H 1 2.18 0.02 . 2 . . . . 409 GLN HB3 . 16853 1 585 . 1 1 46 46 GLN HE21 H 1 7.42 0.02 . 1 . . . . 409 GLN HE21 . 16853 1 586 . 1 1 46 46 GLN HE22 H 1 6.78 0.02 . 1 . . . . 409 GLN HE22 . 16853 1 587 . 1 1 46 46 GLN HG2 H 1 2.52 0.02 . 2 . . . . 409 GLN HG2 . 16853 1 588 . 1 1 46 46 GLN HG3 H 1 2.41 0.02 . 2 . . . . 409 GLN HG3 . 16853 1 589 . 1 1 46 46 GLN C C 13 177.8 0.3 . 1 . . . . 409 GLN C . 16853 1 590 . 1 1 46 46 GLN CA C 13 58.0 0.3 . 1 . . . . 409 GLN CA . 16853 1 591 . 1 1 46 46 GLN CB C 13 28.1 0.3 . 1 . . . . 409 GLN CB . 16853 1 592 . 1 1 46 46 GLN CG C 13 33.3 0.3 . 1 . . . . 409 GLN CG . 16853 1 593 . 1 1 46 46 GLN N N 15 122.1 0.3 . 1 . . . . 409 GLN N . 16853 1 594 . 1 1 46 46 GLN NE2 N 15 111.6 0.3 . 1 . . . . 409 GLN NE2 . 16853 1 595 . 1 1 47 47 ILE H H 1 7.96 0.02 . 1 . . . . 410 ILE H . 16853 1 596 . 1 1 47 47 ILE HA H 1 3.79 0.02 . 1 . . . . 410 ILE HA . 16853 1 597 . 1 1 47 47 ILE HB H 1 2.04 0.02 . 1 . . . . 410 ILE HB . 16853 1 598 . 1 1 47 47 ILE HD11 H 1 0.89 0.02 . 1 . . . . 410 ILE HD1 . 16853 1 599 . 1 1 47 47 ILE HD12 H 1 0.89 0.02 . 1 . . . . 410 ILE HD1 . 16853 1 600 . 1 1 47 47 ILE HD13 H 1 0.89 0.02 . 1 . . . . 410 ILE HD1 . 16853 1 601 . 1 1 47 47 ILE HG12 H 1 1.20 0.02 . 2 . . . . 410 ILE HG12 . 16853 1 602 . 1 1 47 47 ILE HG13 H 1 1.20 0.02 . 2 . . . . 410 ILE HG13 . 16853 1 603 . 1 1 47 47 ILE HG21 H 1 0.94 0.02 . 1 . . . . 410 ILE HG2 . 16853 1 604 . 1 1 47 47 ILE HG22 H 1 0.94 0.02 . 1 . . . . 410 ILE HG2 . 16853 1 605 . 1 1 47 47 ILE HG23 H 1 0.94 0.02 . 1 . . . . 410 ILE HG2 . 16853 1 606 . 1 1 47 47 ILE C C 13 177.1 0.3 . 1 . . . . 410 ILE C . 16853 1 607 . 1 1 47 47 ILE CA C 13 63.9 0.3 . 1 . . . . 410 ILE CA . 16853 1 608 . 1 1 47 47 ILE CB C 13 37.1 0.3 . 1 . . . . 410 ILE CB . 16853 1 609 . 1 1 47 47 ILE CD1 C 13 12.6 0.3 . 1 . . . . 410 ILE CD1 . 16853 1 610 . 1 1 47 47 ILE CG1 C 13 28.6 0.3 . 1 . . . . 410 ILE CG1 . 16853 1 611 . 1 1 47 47 ILE CG2 C 13 17.2 0.3 . 1 . . . . 410 ILE CG2 . 16853 1 612 . 1 1 47 47 ILE N N 15 120.2 0.3 . 1 . . . . 410 ILE N . 16853 1 613 . 1 1 48 48 LYS H H 1 8.08 0.02 . 1 . . . . 411 LYS H . 16853 1 614 . 1 1 48 48 LYS HA H 1 3.89 0.02 . 1 . . . . 411 LYS HA . 16853 1 615 . 1 1 48 48 LYS HB2 H 1 1.96 0.02 . 2 . . . . 411 LYS HB2 . 16853 1 616 . 1 1 48 48 LYS HB3 H 1 1.90 0.02 . 2 . . . . 411 LYS HB3 . 16853 1 617 . 1 1 48 48 LYS HD2 H 1 1.74 0.02 . 2 . . . . 411 LYS HD2 . 16853 1 618 . 1 1 48 48 LYS HD3 H 1 1.73 0.02 . 2 . . . . 411 LYS HD3 . 16853 1 619 . 1 1 48 48 LYS HE2 H 1 2.93 0.02 . 2 . . . . 411 LYS HE2 . 16853 1 620 . 1 1 48 48 LYS HE3 H 1 2.93 0.02 . 2 . . . . 411 LYS HE3 . 16853 1 621 . 1 1 48 48 LYS HG2 H 1 1.59 0.02 . 2 . . . . 411 LYS HG2 . 16853 1 622 . 1 1 48 48 LYS HG3 H 1 1.40 0.02 . 2 . . . . 411 LYS HG3 . 16853 1 623 . 1 1 48 48 LYS C C 13 178.3 0.3 . 1 . . . . 411 LYS C . 16853 1 624 . 1 1 48 48 LYS CA C 13 59.5 0.3 . 1 . . . . 411 LYS CA . 16853 1 625 . 1 1 48 48 LYS CB C 13 31.8 0.3 . 1 . . . . 411 LYS CB . 16853 1 626 . 1 1 48 48 LYS CD C 13 29.0 0.3 . 1 . . . . 411 LYS CD . 16853 1 627 . 1 1 48 48 LYS CE C 13 41.4 0.3 . 1 . . . . 411 LYS CE . 16853 1 628 . 1 1 48 48 LYS CG C 13 25.3 0.3 . 1 . . . . 411 LYS CG . 16853 1 629 . 1 1 48 48 LYS N N 15 119.9 0.3 . 1 . . . . 411 LYS N . 16853 1 630 . 1 1 49 49 ARG H H 1 7.89 0.02 . 1 . . . . 412 ARG H . 16853 1 631 . 1 1 49 49 ARG HA H 1 4.12 0.02 . 1 . . . . 412 ARG HA . 16853 1 632 . 1 1 49 49 ARG HB2 H 1 1.96 0.02 . 2 . . . . 412 ARG HB2 . 16853 1 633 . 1 1 49 49 ARG HB3 H 1 1.96 0.02 . 2 . . . . 412 ARG HB3 . 16853 1 634 . 1 1 49 49 ARG HD2 H 1 3.24 0.02 . 2 . . . . 412 ARG HD2 . 16853 1 635 . 1 1 49 49 ARG HD3 H 1 3.24 0.02 . 2 . . . . 412 ARG HD3 . 16853 1 636 . 1 1 49 49 ARG HG2 H 1 1.78 0.02 . 2 . . . . 412 ARG HG2 . 16853 1 637 . 1 1 49 49 ARG HG3 H 1 1.66 0.02 . 2 . . . . 412 ARG HG3 . 16853 1 638 . 1 1 49 49 ARG C C 13 177.9 0.3 . 1 . . . . 412 ARG C . 16853 1 639 . 1 1 49 49 ARG CA C 13 58.4 0.3 . 1 . . . . 412 ARG CA . 16853 1 640 . 1 1 49 49 ARG CB C 13 29.5 0.3 . 1 . . . . 412 ARG CB . 16853 1 641 . 1 1 49 49 ARG CD C 13 43.1 0.3 . 1 . . . . 412 ARG CD . 16853 1 642 . 1 1 49 49 ARG CG C 13 27.0 0.3 . 1 . . . . 412 ARG CG . 16853 1 643 . 1 1 49 49 ARG N N 15 119.8 0.3 . 1 . . . . 412 ARG N . 16853 1 644 . 1 1 50 50 LEU H H 1 7.88 0.02 . 1 . . . . 413 LEU H . 16853 1 645 . 1 1 50 50 LEU HA H 1 4.16 0.02 . 1 . . . . 413 LEU HA . 16853 1 646 . 1 1 50 50 LEU HB2 H 1 1.91 0.02 . 2 . . . . 413 LEU HB2 . 16853 1 647 . 1 1 50 50 LEU HB3 H 1 1.67 0.02 . 2 . . . . 413 LEU HB3 . 16853 1 648 . 1 1 50 50 LEU HD11 H 1 0.95 0.02 . 1 . . . . 413 LEU HD1 . 16853 1 649 . 1 1 50 50 LEU HD12 H 1 0.95 0.02 . 1 . . . . 413 LEU HD1 . 16853 1 650 . 1 1 50 50 LEU HD13 H 1 0.95 0.02 . 1 . . . . 413 LEU HD1 . 16853 1 651 . 1 1 50 50 LEU HD21 H 1 0.92 0.02 . 1 . . . . 413 LEU HD2 . 16853 1 652 . 1 1 50 50 LEU HD22 H 1 0.92 0.02 . 1 . . . . 413 LEU HD2 . 16853 1 653 . 1 1 50 50 LEU HD23 H 1 0.92 0.02 . 1 . . . . 413 LEU HD2 . 16853 1 654 . 1 1 50 50 LEU HG H 1 1.66 0.02 . 1 . . . . 413 LEU HG . 16853 1 655 . 1 1 50 50 LEU C C 13 178.0 0.3 . 1 . . . . 413 LEU C . 16853 1 656 . 1 1 50 50 LEU CA C 13 57.0 0.3 . 1 . . . . 413 LEU CA . 16853 1 657 . 1 1 50 50 LEU CB C 13 41.7 0.3 . 1 . . . . 413 LEU CB . 16853 1 658 . 1 1 50 50 LEU CD1 C 13 24.8 0.3 . 1 . . . . 413 LEU CD1 . 16853 1 659 . 1 1 50 50 LEU CD2 C 13 23.5 0.3 . 1 . . . . 413 LEU CD2 . 16853 1 660 . 1 1 50 50 LEU CG C 13 27.0 0.3 . 1 . . . . 413 LEU CG . 16853 1 661 . 1 1 50 50 LEU N N 15 120.7 0.3 . 1 . . . . 413 LEU N . 16853 1 662 . 1 1 51 51 LEU H H 1 7.81 0.02 . 1 . . . . 414 LEU H . 16853 1 663 . 1 1 51 51 LEU HA H 1 4.20 0.02 . 1 . . . . 414 LEU HA . 16853 1 664 . 1 1 51 51 LEU HB2 H 1 1.80 0.02 . 2 . . . . 414 LEU HB2 . 16853 1 665 . 1 1 51 51 LEU HB3 H 1 1.63 0.02 . 2 . . . . 414 LEU HB3 . 16853 1 666 . 1 1 51 51 LEU HD11 H 1 0.90 0.02 . 1 . . . . 414 LEU HD1 . 16853 1 667 . 1 1 51 51 LEU HD12 H 1 0.90 0.02 . 1 . . . . 414 LEU HD1 . 16853 1 668 . 1 1 51 51 LEU HD13 H 1 0.90 0.02 . 1 . . . . 414 LEU HD1 . 16853 1 669 . 1 1 51 51 LEU HD21 H 1 0.87 0.02 . 1 . . . . 414 LEU HD2 . 16853 1 670 . 1 1 51 51 LEU HD22 H 1 0.87 0.02 . 1 . . . . 414 LEU HD2 . 16853 1 671 . 1 1 51 51 LEU HD23 H 1 0.87 0.02 . 1 . . . . 414 LEU HD2 . 16853 1 672 . 1 1 51 51 LEU HG H 1 1.85 0.02 . 1 . . . . 414 LEU HG . 16853 1 673 . 1 1 51 51 LEU C C 13 177.3 0.3 . 1 . . . . 414 LEU C . 16853 1 674 . 1 1 51 51 LEU CA C 13 56.4 0.3 . 1 . . . . 414 LEU CA . 16853 1 675 . 1 1 51 51 LEU CB C 13 41.7 0.3 . 1 . . . . 414 LEU CB . 16853 1 676 . 1 1 51 51 LEU CD1 C 13 25.1 0.3 . 1 . . . . 414 LEU CD1 . 16853 1 677 . 1 1 51 51 LEU CD2 C 13 22.7 0.3 . 1 . . . . 414 LEU CD2 . 16853 1 678 . 1 1 51 51 LEU CG C 13 26.5 0.3 . 1 . . . . 414 LEU CG . 16853 1 679 . 1 1 51 51 LEU N N 15 117.1 0.3 . 1 . . . . 414 LEU N . 16853 1 680 . 1 1 52 52 SER H H 1 7.86 0.02 . 1 . . . . 415 SER H . 16853 1 681 . 1 1 52 52 SER HA H 1 4.37 0.02 . 1 . . . . 415 SER HA . 16853 1 682 . 1 1 52 52 SER HB2 H 1 3.98 0.02 . 2 . . . . 415 SER HB2 . 16853 1 683 . 1 1 52 52 SER HB3 H 1 3.93 0.02 . 2 . . . . 415 SER HB3 . 16853 1 684 . 1 1 52 52 SER C C 13 174.9 0.3 . 1 . . . . 415 SER C . 16853 1 685 . 1 1 52 52 SER CA C 13 59.3 0.3 . 1 . . . . 415 SER CA . 16853 1 686 . 1 1 52 52 SER CB C 13 63.5 0.3 . 1 . . . . 415 SER CB . 16853 1 687 . 1 1 52 52 SER N N 15 113.9 0.3 . 1 . . . . 415 SER N . 16853 1 688 . 1 1 53 53 GLU H H 1 8.15 0.02 . 1 . . . . 416 GLU H . 16853 1 689 . 1 1 53 53 GLU HA H 1 4.27 0.02 . 1 . . . . 416 GLU HA . 16853 1 690 . 1 1 53 53 GLU HB2 H 1 2.09 0.02 . 2 . . . . 416 GLU HB2 . 16853 1 691 . 1 1 53 53 GLU HB3 H 1 2.08 0.02 . 2 . . . . 416 GLU HB3 . 16853 1 692 . 1 1 53 53 GLU HG2 H 1 2.39 0.02 . 2 . . . . 416 GLU HG2 . 16853 1 693 . 1 1 53 53 GLU HG3 H 1 2.39 0.02 . 2 . . . . 416 GLU HG3 . 16853 1 694 . 1 1 53 53 GLU C C 13 176.6 0.3 . 1 . . . . 416 GLU C . 16853 1 695 . 1 1 53 53 GLU CA C 13 56.8 0.3 . 1 . . . . 416 GLU CA . 16853 1 696 . 1 1 53 53 GLU CB C 13 29.7 0.3 . 1 . . . . 416 GLU CB . 16853 1 697 . 1 1 53 53 GLU CG C 13 33.3 0.3 . 1 . . . . 416 GLU CG . 16853 1 698 . 1 1 53 53 GLU N N 15 122.6 0.3 . 1 . . . . 416 GLU N . 16853 1 699 . 1 1 54 54 LYS H H 1 8.13 0.02 . 1 . . . . 417 LYS H . 16853 1 700 . 1 1 54 54 LYS HA H 1 4.32 0.02 . 1 . . . . 417 LYS HA . 16853 1 701 . 1 1 54 54 LYS HB2 H 1 1.88 0.02 . 2 . . . . 417 LYS HB2 . 16853 1 702 . 1 1 54 54 LYS HB3 H 1 1.87 0.02 . 2 . . . . 417 LYS HB3 . 16853 1 703 . 1 1 54 54 LYS HD2 H 1 1.71 0.02 . 2 . . . . 417 LYS HD2 . 16853 1 704 . 1 1 54 54 LYS HD3 H 1 1.71 0.02 . 2 . . . . 417 LYS HD3 . 16853 1 705 . 1 1 54 54 LYS HE2 H 1 3.00 0.02 . 2 . . . . 417 LYS HE2 . 16853 1 706 . 1 1 54 54 LYS HE3 H 1 3.00 0.02 . 2 . . . . 417 LYS HE3 . 16853 1 707 . 1 1 54 54 LYS HG2 H 1 1.50 0.02 . 2 . . . . 417 LYS HG2 . 16853 1 708 . 1 1 54 54 LYS HG3 H 1 1.50 0.02 . 2 . . . . 417 LYS HG3 . 16853 1 709 . 1 1 54 54 LYS C C 13 176.3 0.3 . 1 . . . . 417 LYS C . 16853 1 710 . 1 1 54 54 LYS CA C 13 55.9 0.3 . 1 . . . . 417 LYS CA . 16853 1 711 . 1 1 54 54 LYS CB C 13 32.3 0.3 . 1 . . . . 417 LYS CB . 16853 1 712 . 1 1 54 54 LYS CD C 13 28.5 0.3 . 1 . . . . 417 LYS CD . 16853 1 713 . 1 1 54 54 LYS CE C 13 41.6 0.3 . 1 . . . . 417 LYS CE . 16853 1 714 . 1 1 54 54 LYS CG C 13 24.3 0.3 . 1 . . . . 417 LYS CG . 16853 1 715 . 1 1 54 54 LYS N N 15 121.8 0.3 . 1 . . . . 417 LYS N . 16853 1 716 . 1 1 55 55 LYS H H 1 8.19 0.02 . 1 . . . . 418 LYS H . 16853 1 717 . 1 1 55 55 LYS HA H 1 4.32 0.02 . 1 . . . . 418 LYS HA . 16853 1 718 . 1 1 55 55 LYS HB2 H 1 1.88 0.02 . 1 . . . . 418 LYS HB2 . 16853 1 719 . 1 1 55 55 LYS HB3 H 1 1.88 0.02 . 1 . . . . 418 LYS HB3 . 16853 1 720 . 1 1 55 55 LYS HD2 H 1 1.71 0.02 . 2 . . . . 418 LYS HD2 . 16853 1 721 . 1 1 55 55 LYS HD3 H 1 1.71 0.02 . 2 . . . . 418 LYS HD3 . 16853 1 722 . 1 1 55 55 LYS HE2 H 1 3.02 0.02 . 2 . . . . 418 LYS HE2 . 16853 1 723 . 1 1 55 55 LYS HE3 H 1 2.99 0.02 . 2 . . . . 418 LYS HE3 . 16853 1 724 . 1 1 55 55 LYS HG2 H 1 1.48 0.02 . 2 . . . . 418 LYS HG2 . 16853 1 725 . 1 1 55 55 LYS HG3 H 1 1.48 0.02 . 2 . . . . 418 LYS HG3 . 16853 1 726 . 1 1 55 55 LYS C C 13 176.5 0.3 . 1 . . . . 418 LYS C . 16853 1 727 . 1 1 55 55 LYS CA C 13 55.9 0.3 . 1 . . . . 418 LYS CA . 16853 1 728 . 1 1 55 55 LYS CB C 13 32.1 0.3 . 1 . . . . 418 LYS CB . 16853 1 729 . 1 1 55 55 LYS CD C 13 28.5 0.3 . 1 . . . . 418 LYS CD . 16853 1 730 . 1 1 55 55 LYS CE C 13 41.6 0.3 . 1 . . . . 418 LYS CE . 16853 1 731 . 1 1 55 55 LYS CG C 13 24.2 0.3 . 1 . . . . 418 LYS CG . 16853 1 732 . 1 1 55 55 LYS N N 15 122.1 0.3 . 1 . . . . 418 LYS N . 16853 1 733 . 1 1 56 56 THR H H 1 8.08 0.02 . 1 . . . . 419 THR H . 16853 1 734 . 1 1 56 56 THR HA H 1 4.37 0.02 . 1 . . . . 419 THR HA . 16853 1 735 . 1 1 56 56 THR HB H 1 4.28 0.02 . 1 . . . . 419 THR HB . 16853 1 736 . 1 1 56 56 THR HG1 H 1 4.82 0.02 . 1 . . . . 419 THR HG1 . 16853 1 737 . 1 1 56 56 THR HG21 H 1 1.23 0.02 . 1 . . . . 419 THR HG2 . 16853 1 738 . 1 1 56 56 THR HG22 H 1 1.23 0.02 . 1 . . . . 419 THR HG2 . 16853 1 739 . 1 1 56 56 THR HG23 H 1 1.23 0.02 . 1 . . . . 419 THR HG2 . 16853 1 740 . 1 1 56 56 THR C C 13 174.3 0.3 . 1 . . . . 419 THR C . 16853 1 741 . 1 1 56 56 THR CA C 13 61.2 0.3 . 1 . . . . 419 THR CA . 16853 1 742 . 1 1 56 56 THR CB C 13 69.2 0.3 . 1 . . . . 419 THR CB . 16853 1 743 . 1 1 56 56 THR CG2 C 13 21.2 0.3 . 1 . . . . 419 THR CG2 . 16853 1 744 . 1 1 56 56 THR N N 15 115.1 0.3 . 1 . . . . 419 THR N . 16853 1 745 . 1 1 57 57 SER H H 1 8.22 0.02 . 1 . . . . 420 SER H . 16853 1 746 . 1 1 57 57 SER HA H 1 4.47 0.02 . 1 . . . . 420 SER HA . 16853 1 747 . 1 1 57 57 SER HB2 H 1 3.92 0.02 . 2 . . . . 420 SER HB2 . 16853 1 748 . 1 1 57 57 SER HB3 H 1 3.89 0.02 . 2 . . . . 420 SER HB3 . 16853 1 749 . 1 1 57 57 SER HG H 1 5.36 0.02 . 1 . . . . 420 SER HG . 16853 1 750 . 1 1 57 57 SER C C 13 174.0 0.3 . 1 . . . . 420 SER C . 16853 1 751 . 1 1 57 57 SER CA C 13 58.0 0.3 . 1 . . . . 420 SER CA . 16853 1 752 . 1 1 57 57 SER CB C 13 63.4 0.3 . 1 . . . . 420 SER CB . 16853 1 753 . 1 1 57 57 SER N N 15 118.4 0.3 . 1 . . . . 420 SER N . 16853 1 754 . 1 1 58 58 GLN H H 1 8.28 0.02 . 1 . . . . 421 GLN H . 16853 1 755 . 1 1 58 58 GLN HA H 1 4.32 0.02 . 1 . . . . 421 GLN HA . 16853 1 756 . 1 1 58 58 GLN HB2 H 1 2.07 0.02 . 2 . . . . 421 GLN HB2 . 16853 1 757 . 1 1 58 58 GLN HB3 H 1 2.06 0.02 . 2 . . . . 421 GLN HB3 . 16853 1 758 . 1 1 58 58 GLN HE21 H 1 7.44 0.02 . 1 . . . . 421 GLN HE21 . 16853 1 759 . 1 1 58 58 GLN HE22 H 1 6.79 0.02 . 1 . . . . 421 GLN HE22 . 16853 1 760 . 1 1 58 58 GLN HG2 H 1 2.30 0.02 . 2 . . . . 421 GLN HG2 . 16853 1 761 . 1 1 58 58 GLN HG3 H 1 2.30 0.02 . 2 . . . . 421 GLN HG3 . 16853 1 762 . 1 1 58 58 GLN C C 13 175.3 0.3 . 1 . . . . 421 GLN C . 16853 1 763 . 1 1 58 58 GLN CA C 13 55.3 0.3 . 1 . . . . 421 GLN CA . 16853 1 764 . 1 1 58 58 GLN CB C 13 29.6 0.3 . 1 . . . . 421 GLN CB . 16853 1 765 . 1 1 58 58 GLN CG C 13 33.2 0.3 . 1 . . . . 421 GLN CG . 16853 1 766 . 1 1 58 58 GLN N N 15 122.3 0.3 . 1 . . . . 421 GLN N . 16853 1 767 . 1 1 58 58 GLN NE2 N 15 112.6 0.3 . 1 . . . . 421 GLN NE2 . 16853 1 768 . 1 1 59 59 SER H H 1 8.22 0.02 . 1 . . . . 422 SER H . 16853 1 769 . 1 1 59 59 SER HA H 1 4.72 0.02 . 1 . . . . 422 SER HA . 16853 1 770 . 1 1 59 59 SER HB2 H 1 3.83 0.02 . 2 . . . . 422 SER HB2 . 16853 1 771 . 1 1 59 59 SER HB3 H 1 3.82 0.02 . 2 . . . . 422 SER HB3 . 16853 1 772 . 1 1 59 59 SER HG H 1 5.17 0.02 . 1 . . . . 422 SER HG . 16853 1 773 . 1 1 59 59 SER C C 13 173.1 0.3 . 1 . . . . 422 SER C . 16853 1 774 . 1 1 59 59 SER CA C 13 56.0 0.3 . 1 . . . . 422 SER CA . 16853 1 775 . 1 1 59 59 SER CB C 13 63.1 0.3 . 1 . . . . 422 SER CB . 16853 1 776 . 1 1 59 59 SER N N 15 118.6 0.3 . 1 . . . . 422 SER N . 16853 1 777 . 1 1 60 60 PRO HA H 1 4.42 0.02 . 1 . . . . 423 PRO HA . 16853 1 778 . 1 1 60 60 PRO HB2 H 1 2.25 0.02 . 1 . . . . 423 PRO HB2 . 16853 1 779 . 1 1 60 60 PRO HB3 H 1 2.25 0.02 . 1 . . . . 423 PRO HB3 . 16853 1 780 . 1 1 60 60 PRO HD2 H 1 3.79 0.02 . 1 . . . . 423 PRO HD2 . 16853 1 781 . 1 1 60 60 PRO HD3 H 1 3.79 0.02 . 1 . . . . 423 PRO HD3 . 16853 1 782 . 1 1 60 60 PRO HG2 H 1 1.98 0.02 . 2 . . . . 423 PRO HG2 . 16853 1 783 . 1 1 60 60 PRO HG3 H 1 1.98 0.02 . 2 . . . . 423 PRO HG3 . 16853 1 784 . 1 1 60 60 PRO C C 13 176.4 0.3 . 1 . . . . 423 PRO C . 16853 1 785 . 1 1 60 60 PRO CA C 13 62.9 0.3 . 1 . . . . 423 PRO CA . 16853 1 786 . 1 1 60 60 PRO CB C 13 31.5 0.3 . 1 . . . . 423 PRO CB . 16853 1 787 . 1 1 60 60 PRO CD C 13 50.3 0.3 . 1 . . . . 423 PRO CD . 16853 1 788 . 1 1 60 60 PRO CG C 13 26.7 0.3 . 1 . . . . 423 PRO CG . 16853 1 789 . 1 1 61 61 HIS H H 1 8.33 0.02 . 1 . . . . 424 HIS H . 16853 1 790 . 1 1 61 61 HIS HA H 1 4.67 0.02 . 1 . . . . 424 HIS HA . 16853 1 791 . 1 1 61 61 HIS HB2 H 1 3.19 0.02 . 2 . . . . 424 HIS HB2 . 16853 1 792 . 1 1 61 61 HIS HB3 H 1 3.12 0.02 . 2 . . . . 424 HIS HB3 . 16853 1 793 . 1 1 61 61 HIS HD2 H 1 7.03 0.02 . 1 . . . . 424 HIS HD2 . 16853 1 794 . 1 1 61 61 HIS HE1 H 1 7.99 0.02 . 1 . . . . 424 HIS HE1 . 16853 1 795 . 1 1 61 61 HIS C C 13 175.0 0.3 . 1 . . . . 424 HIS C . 16853 1 796 . 1 1 61 61 HIS CA C 13 55.0 0.3 . 1 . . . . 424 HIS CA . 16853 1 797 . 1 1 61 61 HIS CB C 13 28.3 0.3 . 1 . . . . 424 HIS CB . 16853 1 798 . 1 1 61 61 HIS CD2 C 13 119.5 0.3 . 1 . . . . 424 HIS CD2 . 16853 1 799 . 1 1 61 61 HIS CE1 C 13 137.7 0.3 . 1 . . . . 424 HIS CE1 . 16853 1 800 . 1 1 61 61 HIS N N 15 119.0 0.3 . 1 . . . . 424 HIS N . 16853 1 801 . 1 1 62 62 ARG H H 1 8.11 0.02 . 1 . . . . 425 ARG H . 16853 1 802 . 1 1 62 62 ARG HA H 1 4.22 0.02 . 1 . . . . 425 ARG HA . 16853 1 803 . 1 1 62 62 ARG HB2 H 1 1.90 0.02 . 2 . . . . 425 ARG HB2 . 16853 1 804 . 1 1 62 62 ARG HB3 H 1 1.67 0.02 . 2 . . . . 425 ARG HB3 . 16853 1 805 . 1 1 62 62 ARG HD2 H 1 3.23 0.02 . 2 . . . . 425 ARG HD2 . 16853 1 806 . 1 1 62 62 ARG HD3 H 1 3.23 0.02 . 2 . . . . 425 ARG HD3 . 16853 1 807 . 1 1 62 62 ARG HG2 H 1 1.66 0.02 . 2 . . . . 425 ARG HG2 . 16853 1 808 . 1 1 62 62 ARG HG3 H 1 1.66 0.02 . 2 . . . . 425 ARG HG3 . 16853 1 809 . 1 1 62 62 ARG C C 13 177.0 0.3 . 1 . . . . 425 ARG C . 16853 1 810 . 1 1 62 62 ARG CA C 13 55.8 0.3 . 1 . . . . 425 ARG CA . 16853 1 811 . 1 1 62 62 ARG CB C 13 30.2 0.3 . 1 . . . . 425 ARG CB . 16853 1 812 . 1 1 62 62 ARG CD C 13 43.1 0.3 . 1 . . . . 425 ARG CD . 16853 1 813 . 1 1 62 62 ARG CG C 13 26.9 0.3 . 1 . . . . 425 ARG CG . 16853 1 814 . 1 1 62 62 ARG N N 15 122.1 0.3 . 1 . . . . 425 ARG N . 16853 1 815 . 1 1 63 63 PHE H H 1 8.25 0.02 . 1 . . . . 426 PHE H . 16853 1 816 . 1 1 63 63 PHE HA H 1 4.64 0.02 . 1 . . . . 426 PHE HA . 16853 1 817 . 1 1 63 63 PHE HB2 H 1 3.19 0.02 . 2 . . . . 426 PHE HB2 . 16853 1 818 . 1 1 63 63 PHE HB3 H 1 3.02 0.02 . 2 . . . . 426 PHE HB3 . 16853 1 819 . 1 1 63 63 PHE HD1 H 1 7.27 0.02 . 3 . . . . 426 PHE HD1 . 16853 1 820 . 1 1 63 63 PHE HD2 H 1 7.33 0.02 . 3 . . . . 426 PHE HD2 . 16853 1 821 . 1 1 63 63 PHE HE1 H 1 7.27 0.02 . 3 . . . . 426 PHE HE1 . 16853 1 822 . 1 1 63 63 PHE HE2 H 1 7.33 0.02 . 3 . . . . 426 PHE HE2 . 16853 1 823 . 1 1 63 63 PHE HZ H 1 7.26 0.02 . 1 . . . . 426 PHE HZ . 16853 1 824 . 1 1 63 63 PHE C C 13 174.9 0.3 . 1 . . . . 426 PHE C . 16853 1 825 . 1 1 63 63 PHE CA C 13 57.0 0.3 . 1 . . . . 426 PHE CA . 16853 1 826 . 1 1 63 63 PHE CB C 13 38.8 0.3 . 1 . . . . 426 PHE CB . 16853 1 827 . 1 1 63 63 PHE CD1 C 13 131.6 0.3 . 1 . . . . 426 PHE CD1 . 16853 1 828 . 1 1 63 63 PHE CD2 C 13 131.6 0.3 . 1 . . . . 426 PHE CD2 . 16853 1 829 . 1 1 63 63 PHE CE1 C 13 130.9 0.3 . 1 . . . . 426 PHE CE1 . 16853 1 830 . 1 1 63 63 PHE CE2 C 13 130.9 0.3 . 1 . . . . 426 PHE CE2 . 16853 1 831 . 1 1 63 63 PHE CZ C 13 129.2 0.3 . 1 . . . . 426 PHE CZ . 16853 1 832 . 1 1 63 63 PHE N N 15 120.9 0.3 . 1 . . . . 426 PHE N . 16853 1 833 . 1 1 64 64 GLN H H 1 8.13 0.02 . 1 . . . . 427 GLN H . 16853 1 834 . 1 1 64 64 GLN HA H 1 4.41 0.02 . 1 . . . . 427 GLN HA . 16853 1 835 . 1 1 64 64 GLN HB2 H 1 2.14 0.02 . 2 . . . . 427 GLN HB2 . 16853 1 836 . 1 1 64 64 GLN HB3 H 1 1.97 0.02 . 2 . . . . 427 GLN HB3 . 16853 1 837 . 1 1 64 64 GLN HE21 H 1 6.76 0.02 . 1 . . . . 427 GLN HE21 . 16853 1 838 . 1 1 64 64 GLN HE22 H 1 7.44 0.02 . 1 . . . . 427 GLN HE22 . 16853 1 839 . 1 1 64 64 GLN HG2 H 1 2.38 0.02 . 2 . . . . 427 GLN HG2 . 16853 1 840 . 1 1 64 64 GLN HG3 H 1 2.38 0.02 . 2 . . . . 427 GLN HG3 . 16853 1 841 . 1 1 64 64 GLN C C 13 175.1 0.3 . 1 . . . . 427 GLN C . 16853 1 842 . 1 1 64 64 GLN CA C 13 55.1 0.3 . 1 . . . . 427 GLN CA . 16853 1 843 . 1 1 64 64 GLN CB C 13 29.2 0.3 . 1 . . . . 427 GLN CB . 16853 1 844 . 1 1 64 64 GLN CG C 13 33.4 0.3 . 1 . . . . 427 GLN CG . 16853 1 845 . 1 1 64 64 GLN N N 15 122.2 0.3 . 1 . . . . 427 GLN N . 16853 1 846 . 1 1 64 64 GLN NE2 N 15 112.0 0.3 . 1 . . . . 427 GLN NE2 . 16853 1 847 . 1 1 65 65 LYS H H 1 8.28 0.02 . 1 . . . . 428 LYS H . 16853 1 848 . 1 1 65 65 LYS HA H 1 4.38 0.02 . 1 . . . . 428 LYS HA . 16853 1 849 . 1 1 65 65 LYS HB2 H 1 1.91 0.02 . 2 . . . . 428 LYS HB2 . 16853 1 850 . 1 1 65 65 LYS HB3 H 1 1.83 0.02 . 2 . . . . 428 LYS HB3 . 16853 1 851 . 1 1 65 65 LYS HD2 H 1 1.72 0.02 . 2 . . . . 428 LYS HD2 . 16853 1 852 . 1 1 65 65 LYS HD3 H 1 1.72 0.02 . 2 . . . . 428 LYS HD3 . 16853 1 853 . 1 1 65 65 LYS HE2 H 1 3.01 0.02 . 2 . . . . 428 LYS HE2 . 16853 1 854 . 1 1 65 65 LYS HE3 H 1 3.01 0.02 . 2 . . . . 428 LYS HE3 . 16853 1 855 . 1 1 65 65 LYS HG2 H 1 1.48 0.02 . 2 . . . . 428 LYS HG2 . 16853 1 856 . 1 1 65 65 LYS HG3 H 1 1.48 0.02 . 2 . . . . 428 LYS HG3 . 16853 1 857 . 1 1 65 65 LYS C C 13 176.2 0.3 . 1 . . . . 428 LYS C . 16853 1 858 . 1 1 65 65 LYS CA C 13 56.0 0.3 . 1 . . . . 428 LYS CA . 16853 1 859 . 1 1 65 65 LYS CB C 13 32.5 0.3 . 1 . . . . 428 LYS CB . 16853 1 860 . 1 1 65 65 LYS CD C 13 28.6 0.3 . 1 . . . . 428 LYS CD . 16853 1 861 . 1 1 65 65 LYS CE C 13 41.5 0.3 . 1 . . . . 428 LYS CE . 16853 1 862 . 1 1 65 65 LYS CG C 13 24.3 0.3 . 1 . . . . 428 LYS CG . 16853 1 863 . 1 1 65 65 LYS N N 15 123.1 0.3 . 1 . . . . 428 LYS N . 16853 1 864 . 1 1 66 66 THR H H 1 8.00 0.02 . 1 . . . . 429 THR H . 16853 1 865 . 1 1 66 66 THR HA H 1 4.30 0.02 . 1 . . . . 429 THR HA . 16853 1 866 . 1 1 66 66 THR HB H 1 4.17 0.02 . 1 . . . . 429 THR HB . 16853 1 867 . 1 1 66 66 THR HG1 H 1 5.19 0.02 . 1 . . . . 429 THR HG1 . 16853 1 868 . 1 1 66 66 THR HG21 H 1 1.17 0.02 . 1 . . . . 429 THR HG2 . 16853 1 869 . 1 1 66 66 THR HG22 H 1 1.17 0.02 . 1 . . . . 429 THR HG2 . 16853 1 870 . 1 1 66 66 THR HG23 H 1 1.17 0.02 . 1 . . . . 429 THR HG2 . 16853 1 871 . 1 1 66 66 THR C C 13 175.9 0.3 . 1 . . . . 429 THR C . 16853 1 872 . 1 1 66 66 THR CA C 13 61.1 0.3 . 1 . . . . 429 THR CA . 16853 1 873 . 1 1 66 66 THR CB C 13 69.2 0.3 . 1 . . . . 429 THR CB . 16853 1 874 . 1 1 66 66 THR CG2 C 13 21.1 0.3 . 1 . . . . 429 THR CG2 . 16853 1 875 . 1 1 66 66 THR N N 15 115.3 0.3 . 1 . . . . 429 THR N . 16853 1 876 . 1 1 67 67 HIS H H 1 8.41 0.02 . 1 . . . . 430 HIS H . 16853 1 877 . 1 1 67 67 HIS HA H 1 4.74 0.02 . 1 . . . . 430 HIS HA . 16853 1 878 . 1 1 67 67 HIS HB2 H 1 3.28 0.02 . 2 . . . . 430 HIS HB2 . 16853 1 879 . 1 1 67 67 HIS HB3 H 1 3.17 0.02 . 2 . . . . 430 HIS HB3 . 16853 1 880 . 1 1 67 67 HIS HD2 H 1 7.10 0.02 . 1 . . . . 430 HIS HD2 . 16853 1 881 . 1 1 67 67 HIS HE1 H 1 8.08 0.02 . 1 . . . . 430 HIS HE1 . 16853 1 882 . 1 1 67 67 HIS C C 13 173.6 0.3 . 1 . . . . 430 HIS C . 16853 1 883 . 1 1 67 67 HIS CA C 13 54.7 0.3 . 1 . . . . 430 HIS CA . 16853 1 884 . 1 1 67 67 HIS CB C 13 28.8 0.3 . 1 . . . . 430 HIS CB . 16853 1 885 . 1 1 67 67 HIS CD2 C 13 119.8 0.3 . 1 . . . . 430 HIS CD2 . 16853 1 886 . 1 1 67 67 HIS CE1 C 13 137.4 0.3 . 1 . . . . 430 HIS CE1 . 16853 1 887 . 1 1 67 67 HIS N N 15 121.3 0.3 . 1 . . . . 430 HIS N . 16853 1 888 . 1 1 68 68 SER H H 1 8.31 0.02 . 1 . . . . 431 SER H . 16853 1 889 . 1 1 68 68 SER HA H 1 4.75 0.02 . 1 . . . . 431 SER HA . 16853 1 890 . 1 1 68 68 SER HB2 H 1 3.80 0.02 . 2 . . . . 431 SER HB2 . 16853 1 891 . 1 1 68 68 SER HB3 H 1 3.80 0.02 . 2 . . . . 431 SER HB3 . 16853 1 892 . 1 1 68 68 SER HG H 1 5.19 0.02 . 1 . . . . 431 SER HG . 16853 1 893 . 1 1 68 68 SER C C 13 173.0 0.3 . 1 . . . . 431 SER C . 16853 1 894 . 1 1 68 68 SER CA C 13 55.9 0.3 . 1 . . . . 431 SER CA . 16853 1 895 . 1 1 68 68 SER CB C 13 63.1 0.3 . 1 . . . . 431 SER CB . 16853 1 896 . 1 1 68 68 SER N N 15 119.1 0.3 . 1 . . . . 431 SER N . 16853 1 897 . 1 1 69 69 PRO HA H 1 4.48 0.02 . 1 . . . . 432 PRO HA . 16853 1 898 . 1 1 69 69 PRO HB2 H 1 2.25 0.02 . 2 . . . . 432 PRO HB2 . 16853 1 899 . 1 1 69 69 PRO HB3 H 1 2.25 0.02 . 2 . . . . 432 PRO HB3 . 16853 1 900 . 1 1 69 69 PRO HD2 H 1 3.76 0.02 . 2 . . . . 432 PRO HD2 . 16853 1 901 . 1 1 69 69 PRO HD3 H 1 3.59 0.02 . 2 . . . . 432 PRO HD3 . 16853 1 902 . 1 1 69 69 PRO HG2 H 1 2.01 0.02 . 1 . . . . 432 PRO HG2 . 16853 1 903 . 1 1 69 69 PRO HG3 H 1 2.01 0.02 . 1 . . . . 432 PRO HG3 . 16853 1 904 . 1 1 69 69 PRO C C 13 175.2 0.3 . 1 . . . . 432 PRO C . 16853 1 905 . 1 1 69 69 PRO CA C 13 62.9 0.3 . 1 . . . . 432 PRO CA . 16853 1 906 . 1 1 69 69 PRO CB C 13 31.4 0.3 . 1 . . . . 432 PRO CB . 16853 1 907 . 1 1 69 69 PRO CD C 13 50.2 0.3 . 1 . . . . 432 PRO CD . 16853 1 908 . 1 1 69 69 PRO CG C 13 26.6 0.3 . 1 . . . . 432 PRO CG . 16853 1 909 . 1 1 70 70 ILE H H 1 7.49 0.02 . 1 . . . . 433 ILE H . 16853 1 910 . 1 1 70 70 ILE HA H 1 4.24 0.02 . 1 . . . . 433 ILE HA . 16853 1 911 . 1 1 70 70 ILE HB H 1 1.89 0.02 . 1 . . . . 433 ILE HB . 16853 1 912 . 1 1 70 70 ILE HD11 H 1 0.88 0.02 . 1 . . . . 433 ILE HD1 . 16853 1 913 . 1 1 70 70 ILE HD12 H 1 0.88 0.02 . 1 . . . . 433 ILE HD1 . 16853 1 914 . 1 1 70 70 ILE HD13 H 1 0.88 0.02 . 1 . . . . 433 ILE HD1 . 16853 1 915 . 1 1 70 70 ILE HG12 H 1 1.18 0.02 . 2 . . . . 433 ILE HG12 . 16853 1 916 . 1 1 70 70 ILE HG13 H 1 1.18 0.02 . 2 . . . . 433 ILE HG13 . 16853 1 917 . 1 1 70 70 ILE HG21 H 1 0.91 0.02 . 1 . . . . 433 ILE HG2 . 16853 1 918 . 1 1 70 70 ILE HG22 H 1 0.91 0.02 . 1 . . . . 433 ILE HG2 . 16853 1 919 . 1 1 70 70 ILE HG23 H 1 0.91 0.02 . 1 . . . . 433 ILE HG2 . 16853 1 920 . 1 1 70 70 ILE C C 13 176.0 0.3 . 1 . . . . 433 ILE C . 16853 1 921 . 1 1 70 70 ILE CA C 13 62.0 0.3 . 1 . . . . 433 ILE CA . 16853 1 922 . 1 1 70 70 ILE CB C 13 38.8 0.3 . 1 . . . . 433 ILE CB . 16853 1 923 . 1 1 70 70 ILE CD1 C 13 13.2 0.3 . 1 . . . . 433 ILE CD1 . 16853 1 924 . 1 1 70 70 ILE CG1 C 13 26.8 0.3 . 1 . . . . 433 ILE CG1 . 16853 1 925 . 1 1 70 70 ILE CG2 C 13 17.2 0.3 . 1 . . . . 433 ILE CG2 . 16853 1 926 . 1 1 70 70 ILE N N 15 124.2 0.3 . 1 . . . . 433 ILE N . 16853 1 stop_ save_