data_16813 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16813 _Entry.Title ; Solution NMR structure of the parkin Ubl domain in complex with the endophilin-A1 SH3 domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-03-31 _Entry.Accession_date 2010-03-31 _Entry.Last_release_date 2010-05-19 _Entry.Original_release_date 2010-05-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Jean-Francois Trempe . . . 16813 2 Kozlov Guennadi . . . 16813 3 Camacho Edna . M. . 16813 4 Gehring Kalle . . . 16813 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 . 'not applicable' 'not applicable' . 16813 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID endophilin . 16813 parkin . 16813 SH3 . 16813 Ubl . 16813 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16813 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 406 16813 '15N chemical shifts' 150 16813 '1H chemical shifts' 833 16813 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-05-19 2010-03-31 original author . 16813 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KNB 'BMRB Entry Tracking System' 16813 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16813 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20064468 _Citation.Full_citation . _Citation.Title 'SH3 domains from a subset of BAR proteins define a Ubl-binding domain and implicate parkin in synaptic ubiquitination.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Cell' _Citation.Journal_name_full 'Molecular cell' _Citation.Journal_volume 36 _Citation.Journal_issue 6 _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 1034 _Citation.Page_last 1047 _Citation.Year 2009 _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 Jean-Francois Trempe . . . 16813 1 2 'Carol X-Q' Chen . . . 16813 1 3 Karl Grenier . . . 16813 1 4 'Edna Matta' Camacho . . . 16813 1 5 Guennadi Kozlov . . . 16813 1 6 Peter McPherson . S. . 16813 1 7 Kalle Gehring . . . 16813 1 8 Edward Fon . A. . 16813 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16813 _Assembly.ID 1 _Assembly.Name 'complex of Ubl and SH3' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Ubl 1 $Ubl A . yes native no no . . . 16813 1 2 SH3 2 $SH3 B . yes native no no . . . 16813 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ubl _Entity.Sf_category entity _Entity.Sf_framecode Ubl _Entity.Entry_ID 16813 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ubl _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 ; GPLGSMIVFVRFNSSYGFPV EVDSDTSIFQLKEVVAKRQG VPADQLRVIFAGKELQNHLT VQNCDLEQQSIVHIVQRPQR K ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-5 represent a non-native tag generated after 3C protease cleavage of N-terminal GST' _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 81 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8738.083 _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 PDB 2KNB . "Solution Nmr Structure Of The Parkin Ubl Domain In Complex With The Endophilin-a1 Sh3 Domain" . . . . . 100.00 81 100.00 100.00 1.51e-50 . . . . 16813 1 2 no PDB 4K95 . "Crystal Structure Of Parkin" . . . . . 100.00 470 100.00 100.00 8.91e-49 . . . . 16813 1 3 no PDB 4ZYN . "Crystal Structure Of Parkin E3 Ubiquitin Ligase (linker Deletion; Delta 86-130)" . . . . . 100.00 425 100.00 100.00 3.16e-49 . . . . 16813 1 4 no DBJ BAA92431 . "Parkin [Rattus norvegicus]" . . . . . 93.83 465 100.00 100.00 1.02e-44 . . . . 16813 1 5 no GB AAF34874 . "Parkin [Rattus norvegicus]" . . . . . 93.83 459 98.68 98.68 2.04e-43 . . . . 16813 1 6 no GB AAF68666 . "parkin [Rattus norvegicus]" . . . . . 93.83 465 100.00 100.00 1.11e-44 . . . . 16813 1 7 no GB AAG37013 . "parkin [Rattus norvegicus]" . . . . . 93.83 465 100.00 100.00 1.11e-44 . . . . 16813 1 8 no GB AAM21453 . "parkin isoform [Rattus norvegicus]" . . . . . 93.83 446 100.00 100.00 5.16e-43 . . . . 16813 1 9 no GB AAM21456 . "parkin isoform [Rattus norvegicus]" . . . . . 93.83 437 100.00 100.00 3.91e-43 . . . . 16813 1 10 no REF NP_064478 . "E3 ubiquitin-protein ligase parkin [Rattus norvegicus]" . . . . . 93.83 465 100.00 100.00 1.02e-44 . . . . 16813 1 11 no SP Q9JK66 . "RecName: Full=E3 ubiquitin-protein ligase parkin" . . . . . 93.83 465 100.00 100.00 1.11e-44 . . . . 16813 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 -4 GLY . 16813 1 2 -3 PRO . 16813 1 3 -2 LEU . 16813 1 4 -1 GLY . 16813 1 5 0 SER . 16813 1 6 1 MET . 16813 1 7 2 ILE . 16813 1 8 3 VAL . 16813 1 9 4 PHE . 16813 1 10 5 VAL . 16813 1 11 6 ARG . 16813 1 12 7 PHE . 16813 1 13 8 ASN . 16813 1 14 9 SER . 16813 1 15 10 SER . 16813 1 16 11 TYR . 16813 1 17 12 GLY . 16813 1 18 13 PHE . 16813 1 19 14 PRO . 16813 1 20 15 VAL . 16813 1 21 16 GLU . 16813 1 22 17 VAL . 16813 1 23 18 ASP . 16813 1 24 19 SER . 16813 1 25 20 ASP . 16813 1 26 21 THR . 16813 1 27 22 SER . 16813 1 28 23 ILE . 16813 1 29 24 PHE . 16813 1 30 25 GLN . 16813 1 31 26 LEU . 16813 1 32 27 LYS . 16813 1 33 28 GLU . 16813 1 34 29 VAL . 16813 1 35 30 VAL . 16813 1 36 31 ALA . 16813 1 37 32 LYS . 16813 1 38 33 ARG . 16813 1 39 34 GLN . 16813 1 40 35 GLY . 16813 1 41 36 VAL . 16813 1 42 37 PRO . 16813 1 43 38 ALA . 16813 1 44 39 ASP . 16813 1 45 40 GLN . 16813 1 46 41 LEU . 16813 1 47 42 ARG . 16813 1 48 43 VAL . 16813 1 49 44 ILE . 16813 1 50 45 PHE . 16813 1 51 46 ALA . 16813 1 52 47 GLY . 16813 1 53 48 LYS . 16813 1 54 49 GLU . 16813 1 55 50 LEU . 16813 1 56 51 GLN . 16813 1 57 52 ASN . 16813 1 58 53 HIS . 16813 1 59 54 LEU . 16813 1 60 55 THR . 16813 1 61 56 VAL . 16813 1 62 57 GLN . 16813 1 63 58 ASN . 16813 1 64 59 CYS . 16813 1 65 60 ASP . 16813 1 66 61 LEU . 16813 1 67 62 GLU . 16813 1 68 63 GLN . 16813 1 69 64 GLN . 16813 1 70 65 SER . 16813 1 71 66 ILE . 16813 1 72 67 VAL . 16813 1 73 68 HIS . 16813 1 74 69 ILE . 16813 1 75 70 VAL . 16813 1 76 71 GLN . 16813 1 77 72 ARG . 16813 1 78 73 PRO . 16813 1 79 74 GLN . 16813 1 80 75 ARG . 16813 1 81 76 LYS . 16813 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 16813 1 . PRO 2 2 16813 1 . LEU 3 3 16813 1 . GLY 4 4 16813 1 . SER 5 5 16813 1 . MET 6 6 16813 1 . ILE 7 7 16813 1 . VAL 8 8 16813 1 . PHE 9 9 16813 1 . VAL 10 10 16813 1 . ARG 11 11 16813 1 . PHE 12 12 16813 1 . ASN 13 13 16813 1 . SER 14 14 16813 1 . SER 15 15 16813 1 . TYR 16 16 16813 1 . GLY 17 17 16813 1 . PHE 18 18 16813 1 . PRO 19 19 16813 1 . VAL 20 20 16813 1 . GLU 21 21 16813 1 . VAL 22 22 16813 1 . ASP 23 23 16813 1 . SER 24 24 16813 1 . ASP 25 25 16813 1 . THR 26 26 16813 1 . SER 27 27 16813 1 . ILE 28 28 16813 1 . PHE 29 29 16813 1 . GLN 30 30 16813 1 . LEU 31 31 16813 1 . LYS 32 32 16813 1 . GLU 33 33 16813 1 . VAL 34 34 16813 1 . VAL 35 35 16813 1 . ALA 36 36 16813 1 . LYS 37 37 16813 1 . ARG 38 38 16813 1 . GLN 39 39 16813 1 . GLY 40 40 16813 1 . VAL 41 41 16813 1 . PRO 42 42 16813 1 . ALA 43 43 16813 1 . ASP 44 44 16813 1 . GLN 45 45 16813 1 . LEU 46 46 16813 1 . ARG 47 47 16813 1 . VAL 48 48 16813 1 . ILE 49 49 16813 1 . PHE 50 50 16813 1 . ALA 51 51 16813 1 . GLY 52 52 16813 1 . LYS 53 53 16813 1 . GLU 54 54 16813 1 . LEU 55 55 16813 1 . GLN 56 56 16813 1 . ASN 57 57 16813 1 . HIS 58 58 16813 1 . LEU 59 59 16813 1 . THR 60 60 16813 1 . VAL 61 61 16813 1 . GLN 62 62 16813 1 . ASN 63 63 16813 1 . CYS 64 64 16813 1 . ASP 65 65 16813 1 . LEU 66 66 16813 1 . GLU 67 67 16813 1 . GLN 68 68 16813 1 . GLN 69 69 16813 1 . SER 70 70 16813 1 . ILE 71 71 16813 1 . VAL 72 72 16813 1 . HIS 73 73 16813 1 . ILE 74 74 16813 1 . VAL 75 75 16813 1 . GLN 76 76 16813 1 . ARG 77 77 16813 1 . PRO 78 78 16813 1 . GLN 79 79 16813 1 . ARG 80 80 16813 1 . LYS 81 81 16813 1 stop_ save_ save_SH3 _Entity.Sf_category entity _Entity.Sf_framecode SH3 _Entity.Entry_ID 16813 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name SH3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSRRASVGSDQPCCRALYDF EPENEGELGFKEGDIITLTN QIDENWYEGMLHGQSGFFPI NYVEILVALPH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-9 represent a non-native tag generated after thrombin protease cleavage of N-terminal GST' _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 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7121.919 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-30 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 PDB 2KNB . "Solution Nmr Structure Of The Parkin Ubl Domain In Complex With The Endophilin-a1 Sh3 Domain" . . . . . 100.00 71 100.00 100.00 5.80e-45 . . . . 16813 2 2 no PDB 3IQL . "Crystal Structure Of The Rat Endophilin-A1 Sh3 Domain" . . . . . 100.00 71 100.00 100.00 5.80e-45 . . . . 16813 2 3 no DBJ BAC31888 . "unnamed protein product [Mus musculus]" . . . . . 91.55 352 96.92 96.92 4.53e-38 . . . . 16813 2 4 no DBJ BAE22364 . "unnamed protein product [Mus musculus]" . . . . . 91.55 296 96.92 96.92 4.19e-38 . . . . 16813 2 5 no DBJ BAE23963 . "unnamed protein product [Mus musculus]" . . . . . 91.55 352 96.92 96.92 4.48e-38 . . . . 16813 2 6 no GB AAH18385 . "SH3-domain GRB2-like 2 [Mus musculus]" . . . . . 91.55 352 96.92 96.92 4.04e-38 . . . . 16813 2 7 no GB AAI23533 . "SH3-domain GRB2-like 2 [Bos taurus]" . . . . . 87.32 352 100.00 100.00 4.63e-38 . . . . 16813 2 8 no GB AAL37407 . "SH3 domain protein 2A [Mus musculus]" . . . . . 91.55 352 96.92 96.92 4.04e-38 . . . . 16813 2 9 no GB AAL37408 . "SH3 domain protein 2A [Mus musculus]" . . . . . 91.55 352 96.92 96.92 4.04e-38 . . . . 16813 2 10 no GB AIL95726 . "SH3-domain GRB2-like 2 protein [Oryctolagus cuniculus]" . . . . . 87.32 352 98.39 98.39 6.33e-38 . . . . 16813 2 11 no REF NP_001070308 . "endophilin-A1 [Bos taurus]" . . . . . 87.32 352 100.00 100.00 4.63e-38 . . . . 16813 2 12 no REF NP_062408 . "endophilin-A1 [Mus musculus]" . . . . . 91.55 352 96.92 96.92 4.04e-38 . . . . 16813 2 13 no REF XP_001925192 . "PREDICTED: endophilin-A1 [Sus scrofa]" . . . . . 87.32 352 100.00 100.00 5.30e-38 . . . . 16813 2 14 no REF XP_002920770 . "PREDICTED: endophilin-A1-like [Ailuropoda melanoleuca]" . . . . . 87.32 376 100.00 100.00 6.85e-38 . . . . 16813 2 15 no REF XP_003783082 . "PREDICTED: endophilin-A1 [Otolemur garnettii]" . . . . . 87.32 460 98.39 98.39 8.03e-36 . . . . 16813 2 16 no SP Q62420 . "RecName: Full=Endophilin-A1; AltName: Full=Endophilin-1; AltName: Full=SH3 domain protein 2A; AltName: Full=SH3 domain-containi" . . . . . 91.55 352 96.92 96.92 4.04e-38 . . . . 16813 2 17 no TPG DAA26952 . "TPA: SH3-domain GRB2-like 2 [Bos taurus]" . . . . . 87.32 352 100.00 100.00 4.63e-38 . . . . 16813 2 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 1 282 GLY . 16813 2 2 283 SER . 16813 2 3 284 ARG . 16813 2 4 285 ARG . 16813 2 5 286 ALA . 16813 2 6 287 SER . 16813 2 7 288 VAL . 16813 2 8 289 GLY . 16813 2 9 290 SER . 16813 2 10 291 ASP . 16813 2 11 292 GLN . 16813 2 12 293 PRO . 16813 2 13 294 CYS . 16813 2 14 295 CYS . 16813 2 15 296 ARG . 16813 2 16 297 ALA . 16813 2 17 298 LEU . 16813 2 18 299 TYR . 16813 2 19 300 ASP . 16813 2 20 301 PHE . 16813 2 21 302 GLU . 16813 2 22 303 PRO . 16813 2 23 304 GLU . 16813 2 24 305 ASN . 16813 2 25 306 GLU . 16813 2 26 307 GLY . 16813 2 27 308 GLU . 16813 2 28 309 LEU . 16813 2 29 310 GLY . 16813 2 30 311 PHE . 16813 2 31 312 LYS . 16813 2 32 313 GLU . 16813 2 33 314 GLY . 16813 2 34 315 ASP . 16813 2 35 316 ILE . 16813 2 36 317 ILE . 16813 2 37 318 THR . 16813 2 38 319 LEU . 16813 2 39 320 THR . 16813 2 40 321 ASN . 16813 2 41 322 GLN . 16813 2 42 323 ILE . 16813 2 43 324 ASP . 16813 2 44 325 GLU . 16813 2 45 326 ASN . 16813 2 46 327 TRP . 16813 2 47 328 TYR . 16813 2 48 329 GLU . 16813 2 49 330 GLY . 16813 2 50 331 MET . 16813 2 51 332 LEU . 16813 2 52 333 HIS . 16813 2 53 334 GLY . 16813 2 54 335 GLN . 16813 2 55 336 SER . 16813 2 56 337 GLY . 16813 2 57 338 PHE . 16813 2 58 339 PHE . 16813 2 59 340 PRO . 16813 2 60 341 ILE . 16813 2 61 342 ASN . 16813 2 62 343 TYR . 16813 2 63 344 VAL . 16813 2 64 345 GLU . 16813 2 65 346 ILE . 16813 2 66 347 LEU . 16813 2 67 348 VAL . 16813 2 68 349 ALA . 16813 2 69 350 LEU . 16813 2 70 351 PRO . 16813 2 71 352 HIS . 16813 2 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 16813 2 . SER 2 2 16813 2 . ARG 3 3 16813 2 . ARG 4 4 16813 2 . ALA 5 5 16813 2 . SER 6 6 16813 2 . VAL 7 7 16813 2 . GLY 8 8 16813 2 . SER 9 9 16813 2 . ASP 10 10 16813 2 . GLN 11 11 16813 2 . PRO 12 12 16813 2 . CYS 13 13 16813 2 . CYS 14 14 16813 2 . ARG 15 15 16813 2 . ALA 16 16 16813 2 . LEU 17 17 16813 2 . TYR 18 18 16813 2 . ASP 19 19 16813 2 . PHE 20 20 16813 2 . GLU 21 21 16813 2 . PRO 22 22 16813 2 . GLU 23 23 16813 2 . ASN 24 24 16813 2 . GLU 25 25 16813 2 . GLY 26 26 16813 2 . GLU 27 27 16813 2 . LEU 28 28 16813 2 . GLY 29 29 16813 2 . PHE 30 30 16813 2 . LYS 31 31 16813 2 . GLU 32 32 16813 2 . GLY 33 33 16813 2 . ASP 34 34 16813 2 . ILE 35 35 16813 2 . ILE 36 36 16813 2 . THR 37 37 16813 2 . LEU 38 38 16813 2 . THR 39 39 16813 2 . ASN 40 40 16813 2 . GLN 41 41 16813 2 . ILE 42 42 16813 2 . ASP 43 43 16813 2 . GLU 44 44 16813 2 . ASN 45 45 16813 2 . TRP 46 46 16813 2 . TYR 47 47 16813 2 . GLU 48 48 16813 2 . GLY 49 49 16813 2 . MET 50 50 16813 2 . LEU 51 51 16813 2 . HIS 52 52 16813 2 . GLY 53 53 16813 2 . GLN 54 54 16813 2 . SER 55 55 16813 2 . GLY 56 56 16813 2 . PHE 57 57 16813 2 . PHE 58 58 16813 2 . PRO 59 59 16813 2 . ILE 60 60 16813 2 . ASN 61 61 16813 2 . TYR 62 62 16813 2 . VAL 63 63 16813 2 . GLU 64 64 16813 2 . ILE 65 65 16813 2 . LEU 66 66 16813 2 . VAL 67 67 16813 2 . ALA 68 68 16813 2 . LEU 69 69 16813 2 . PRO 70 70 16813 2 . HIS 71 71 16813 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 16813 _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 $Ubl . 10116 organism . 'Rattus norvegicus' 'Norway rat' . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 16813 1 2 2 $SH3 . 10116 organism . 'Rattus norvegicus' 'Norway rat' . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 16813 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 16813 _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 $Ubl . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli K12 'BL21 DE3' . . . . . . . . . . . . . . pGEX-6p1 . . . . . . 16813 1 2 2 $SH3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli K12 'BL21 DE3' . . . . . . . . . . . . . . pGEX-2TK . . . . . . 16813 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Ubl_SH3_D2O _Sample.Sf_category sample _Sample.Sf_framecode Ubl_SH3_D2O _Sample.Entry_ID 16813 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Ubl '[U-99% 13C; U-99% 15N]' . . 1 $Ubl . . 1.2 . . mM 0.1 . . . 16813 1 2 SH3 'natural abundance' . . 2 $SH3 . . 1.2 . . mM 0.1 . . . 16813 1 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16813 1 4 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 16813 1 5 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 16813 1 6 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 16813 1 7 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 16813 1 stop_ save_ save_SH3_Ubl_D2O _Sample.Sf_category sample _Sample.Sf_framecode SH3_Ubl_D2O _Sample.Entry_ID 16813 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SH3 '[U-99% 13C; U-99% 15N]' . . 2 $SH3 . . 1.2 . . mM . . . . 16813 2 2 Ubl 'natural abundance' . . 1 $Ubl . . 1.2 . . mM . . . . 16813 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16813 2 4 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 16813 2 5 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 16813 2 6 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 16813 2 7 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 16813 2 stop_ save_ save_Ubl_SH3_H2O _Sample.Sf_category sample _Sample.Sf_framecode Ubl_SH3_H2O _Sample.Entry_ID 16813 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Ubl '[U-99% 13C; U-99% 15N]' . . 1 $Ubl . . 0.8 . . mM . . . . 16813 3 2 SH3 'natural abundance' . . 2 $SH3 . . 1.6 . . mM . . . . 16813 3 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16813 3 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16813 3 5 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 16813 3 6 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 16813 3 7 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 16813 3 8 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 16813 3 stop_ save_ save_SH3_Ubl_H2O _Sample.Sf_category sample _Sample.Sf_framecode SH3_Ubl_H2O _Sample.Entry_ID 16813 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 SH3 '[U-99% 13C; U-99% 15N]' . . 2 $SH3 . . 0.8 . . mM . . . . 16813 4 2 Ubl 'natural abundance' . . 1 $Ubl . . 1.6 . . mM . . . . 16813 4 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16813 4 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16813 4 5 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 16813 4 6 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 16813 4 7 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 16813 4 8 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 16813 4 stop_ save_ save_Ubl_SH3_H2OB _Sample.Sf_category sample _Sample.Sf_framecode Ubl_SH3_H2OB _Sample.Entry_ID 16813 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Ubl '[U-99% 15N]' . . 1 $Ubl . . 0.8 . . mM . . . . 16813 5 2 SH3 'natural abundance' . . 2 $SH3 . . 1.6 . . mM . . . . 16813 5 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16813 5 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16813 5 5 polyacrylamide 'natural abundance' . . . . . . 4.5 . . % . . . . 16813 5 6 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 16813 5 7 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 16813 5 8 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 16813 5 9 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 16813 5 stop_ save_ save_SH3_Ubl_H2OB _Sample.Sf_category sample _Sample.Sf_framecode SH3_Ubl_H2OB _Sample.Entry_ID 16813 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 SH3 '[U-99% 15N]' . . 2 $SH3 . . 0.8 . . mM . . . . 16813 6 2 Ubl 'natural abundance' . . 1 $Ubl . . 1.6 . . mM . . . . 16813 6 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16813 6 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16813 6 5 polyacrylamide 'natural abundance' . . . . . . 4.5 . . % . . . . 16813 6 6 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 16813 6 7 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 16813 6 8 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 16813 6 9 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 16813 6 stop_ save_ ####################### # Sample conditions # ####################### save_isotropic _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode isotropic _Sample_condition_list.Entry_ID 16813 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; 10 mM HEPES 50 mM NaCl 1 mM DTT 0.1 mM EDTA ; 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' 50 . mM 16813 1 pH 7.0 . pH 16813 1 pressure 1 . atm 16813 1 temperature 303 . K 16813 1 stop_ save_ save_polyacrylamide _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode polyacrylamide _Sample_condition_list.Entry_ID 16813 _Sample_condition_list.ID 2 _Sample_condition_list.Details ; 4.5% polyacrylamide 10 mM HEPES 50 mM NaCl 1 mM DTT 0.1 mM EDTA ; 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' 50 . mM 16813 2 pH 7.0 . pH 16813 2 pressure 1 . atm 16813 2 temperature 303 . K 16813 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16813 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16813 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16813 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16813 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16813 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16813 2 'peak picking' 16813 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16813 _Software.ID 3 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16813 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16813 3 'structure solution' 16813 3 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 16813 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16813 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 16813 _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 Bruker Avance . 600 cryoprobe . . 16813 1 2 spectrometer_2 Varian INOVA . 800 cryoprobe . . 16813 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 16813 _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 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $Ubl_SH3_H2O isotropic . . 1 $isotropic . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16813 1 2 '3D HNCACB' no . . . . . . . . . . 3 $Ubl_SH3_H2O isotropic . . 1 $isotropic . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16813 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 4 $SH3_Ubl_H2O isotropic . . 1 $isotropic . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16813 1 4 '3D HNCACB' no . . . . . . . . . . 4 $SH3_Ubl_H2O isotropic . . 1 $isotropic . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16813 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $Ubl_SH3_H2O isotropic . . 1 $isotropic . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16813 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $SH3_Ubl_H2O isotropic . . 1 $isotropic . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16813 1 7 '3D HCCH-COSY' no . . . . . . . . . . 1 $Ubl_SH3_D2O isotropic . . 1 $isotropic . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16813 1 8 '3D HCCH-COSY' no . . . . . . . . . . 2 $SH3_Ubl_D2O isotropic . . 1 $isotropic . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16813 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $Ubl_SH3_D2O isotropic . . 1 $isotropic . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16813 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $SH3_Ubl_D2O isotropic . . 1 $isotropic . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16813 1 11 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $Ubl_SH3_D2O isotropic . . 1 $isotropic . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16813 1 12 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $SH3_Ubl_D2O isotropic . . 1 $isotropic . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16813 1 13 '2D 1H-15N IPAP-HSQC' no . . . . . . . . . . 5 $Ubl_SH3_H2OB anisotropic . . 2 $polyacrylamide . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16813 1 14 '2D 1H-15N IPAP-HSQC' no . . . . . . . . . . 6 $SH3_Ubl_H2OB anisotropic . . 2 $polyacrylamide . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16813 1 15 '2D 1H-15N IPAP-HSQC' no . . . . . . . . . . 5 $Ubl_SH3_H2OB isotropic . . 1 $isotropic . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16813 1 16 '2D 1H-15N IPAP-HSQC' no . . . . . . . . . . 6 $SH3_Ubl_H2OB isotropic . . 1 $isotropic . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16813 1 17 '3D 1H-13C NOESY coupled' no . . . . . . . . . . 1 $Ubl_SH3_D2O isotropic . . 1 $isotropic . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16813 1 18 '3D 1H-13C NOESY coupled' no . . . . . . . . . . 2 $SH3_Ubl_D2O isotropic . . 1 $isotropic . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16813 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 16813 _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 . . . . . . . . . 16813 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16813 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16813 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16813 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $isotropic _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 '3D CBCA(CO)NH' . . . 16813 1 2 '3D HNCACB' . . . 16813 1 3 '3D CBCA(CO)NH' . . . 16813 1 4 '3D HNCACB' . . . 16813 1 7 '3D HCCH-COSY' . . . 16813 1 8 '3D HCCH-COSY' . . . 16813 1 11 '2D 1H-13C HSQC' . . . 16813 1 12 '2D 1H-13C HSQC' . . . 16813 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 16813 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 6 6 MET H H 1 9.012 0.000 . 1 . . . . 1 M H . 16813 1 2 . 1 1 6 6 MET HA H 1 4.762 0.002 . 1 . . . . 1 M HA . 16813 1 3 . 1 1 6 6 MET HB2 H 1 1.881 0.001 . 2 . . . . 1 M HB2 . 16813 1 4 . 1 1 6 6 MET HB3 H 1 1.766 0.002 . 2 . . . . 1 M HB3 . 16813 1 5 . 1 1 6 6 MET HG2 H 1 2.221 0.000 . 2 . . . . 1 M HG2 . 16813 1 6 . 1 1 6 6 MET HG3 H 1 2.159 0.029 . 2 . . . . 1 M HG3 . 16813 1 7 . 1 1 6 6 MET CA C 13 54.784 0.031 . 1 . . . . 1 M CA . 16813 1 8 . 1 1 6 6 MET CB C 13 36.219 0.048 . 1 . . . . 1 M CB . 16813 1 9 . 1 1 6 6 MET CG C 13 31.354 0.006 . 1 . . . . 1 M CG . 16813 1 10 . 1 1 6 6 MET N N 15 121.344 0.000 . 1 . . . . 1 M N . 16813 1 11 . 1 1 7 7 ILE H H 1 8.144 0.000 . 1 . . . . 2 I H . 16813 1 12 . 1 1 7 7 ILE HA H 1 4.776 0.001 . 1 . . . . 2 I HA . 16813 1 13 . 1 1 7 7 ILE HB H 1 1.691 0.001 . 1 . . . . 2 I HB . 16813 1 14 . 1 1 7 7 ILE HG12 H 1 1.129 0.002 . 2 . . . . 2 I HG12 . 16813 1 15 . 1 1 7 7 ILE HG13 H 1 1.493 0.001 . 2 . . . . 2 I HG13 . 16813 1 16 . 1 1 7 7 ILE CA C 13 59.498 0.023 . 1 . . . . 2 I CA . 16813 1 17 . 1 1 7 7 ILE CB C 13 39.199 0.028 . 1 . . . . 2 I CB . 16813 1 18 . 1 1 7 7 ILE CD1 C 13 12.281 0.008 . 1 . . . . 2 I CD1 . 16813 1 19 . 1 1 7 7 ILE CG1 C 13 27.670 0.035 . 1 . . . . 2 I CG1 . 16813 1 20 . 1 1 7 7 ILE CG2 C 13 18.261 0.001 . 1 . . . . 2 I CG2 . 16813 1 21 . 1 1 7 7 ILE N N 15 121.936 0.000 . 1 . . . . 2 I N . 16813 1 22 . 1 1 8 8 VAL H H 1 8.602 0.000 . 1 . . . . 3 V H . 16813 1 23 . 1 1 8 8 VAL HA H 1 4.456 0.002 . 1 . . . . 3 V HA . 16813 1 24 . 1 1 8 8 VAL HB H 1 1.913 0.002 . 1 . . . . 3 V HB . 16813 1 25 . 1 1 8 8 VAL HG11 H 1 0.606 0.002 . 2 . . . . 3 V MG1 . 16813 1 26 . 1 1 8 8 VAL HG12 H 1 0.606 0.002 . 2 . . . . 3 V MG1 . 16813 1 27 . 1 1 8 8 VAL HG13 H 1 0.606 0.002 . 2 . . . . 3 V MG1 . 16813 1 28 . 1 1 8 8 VAL HG21 H 1 0.689 0.002 . 2 . . . . 3 V MG2 . 16813 1 29 . 1 1 8 8 VAL HG22 H 1 0.689 0.002 . 2 . . . . 3 V MG2 . 16813 1 30 . 1 1 8 8 VAL HG23 H 1 0.689 0.002 . 2 . . . . 3 V MG2 . 16813 1 31 . 1 1 8 8 VAL CA C 13 59.314 0.049 . 1 . . . . 3 V CA . 16813 1 32 . 1 1 8 8 VAL CB C 13 34.106 0.008 . 1 . . . . 3 V CB . 16813 1 33 . 1 1 8 8 VAL CG1 C 13 19.452 0.002 . 2 . . . . 3 V CG1 . 16813 1 34 . 1 1 8 8 VAL CG2 C 13 21.793 0.000 . 2 . . . . 3 V CG2 . 16813 1 35 . 1 1 8 8 VAL N N 15 121.660 0.000 . 1 . . . . 3 V N . 16813 1 36 . 1 1 9 9 PHE H H 1 9.027 0.000 . 1 . . . . 4 F H . 16813 1 37 . 1 1 9 9 PHE HA H 1 4.655 0.002 . 1 . . . . 4 F HA . 16813 1 38 . 1 1 9 9 PHE HB2 H 1 2.788 0.002 . 2 . . . . 4 F HB2 . 16813 1 39 . 1 1 9 9 PHE HB3 H 1 2.724 0.001 . 2 . . . . 4 F HB3 . 16813 1 40 . 1 1 9 9 PHE CA C 13 57.395 0.046 . 1 . . . . 4 F CA . 16813 1 41 . 1 1 9 9 PHE CB C 13 40.799 0.072 . 1 . . . . 4 F CB . 16813 1 42 . 1 1 9 9 PHE N N 15 124.169 0.000 . 1 . . . . 4 F N . 16813 1 43 . 1 1 10 10 VAL H H 1 8.335 0.000 . 1 . . . . 5 V H . 16813 1 44 . 1 1 10 10 VAL HA H 1 4.470 0.001 . 1 . . . . 5 V HA . 16813 1 45 . 1 1 10 10 VAL HB H 1 1.092 0.002 . 1 . . . . 5 V HB . 16813 1 46 . 1 1 10 10 VAL HG11 H 1 0.512 0.003 . 2 . . . . 5 V MG1 . 16813 1 47 . 1 1 10 10 VAL HG12 H 1 0.512 0.003 . 2 . . . . 5 V MG1 . 16813 1 48 . 1 1 10 10 VAL HG13 H 1 0.512 0.003 . 2 . . . . 5 V MG1 . 16813 1 49 . 1 1 10 10 VAL CA C 13 60.336 0.031 . 1 . . . . 5 V CA . 16813 1 50 . 1 1 10 10 VAL CB C 13 32.809 0.014 . 1 . . . . 5 V CB . 16813 1 51 . 1 1 10 10 VAL CG1 C 13 21.666 0.011 . 2 . . . . 5 V CG1 . 16813 1 52 . 1 1 10 10 VAL N N 15 124.260 0.000 . 1 . . . . 5 V N . 16813 1 53 . 1 1 11 11 ARG H H 1 8.428 0.000 . 1 . . . . 6 R H . 16813 1 54 . 1 1 11 11 ARG HA H 1 4.530 0.004 . 1 . . . . 6 R HA . 16813 1 55 . 1 1 11 11 ARG HB2 H 1 1.589 0.005 . 2 . . . . 6 R HB2 . 16813 1 56 . 1 1 11 11 ARG HB3 H 1 1.268 0.004 . 2 . . . . 6 R HB3 . 16813 1 57 . 1 1 11 11 ARG HD2 H 1 2.928 0.004 . 2 . . . . 6 R HD2 . 16813 1 58 . 1 1 11 11 ARG HD3 H 1 3.072 0.003 . 2 . . . . 6 R HD3 . 16813 1 59 . 1 1 11 11 ARG HG2 H 1 1.406 0.004 . 2 . . . . 6 R HG2 . 16813 1 60 . 1 1 11 11 ARG CA C 13 54.547 0.027 . 1 . . . . 6 R CA . 16813 1 61 . 1 1 11 11 ARG CB C 13 30.861 0.076 . 1 . . . . 6 R CB . 16813 1 62 . 1 1 11 11 ARG CD C 13 43.281 0.045 . 1 . . . . 6 R CD . 16813 1 63 . 1 1 11 11 ARG CG C 13 26.674 0.021 . 1 . . . . 6 R CG . 16813 1 64 . 1 1 11 11 ARG N N 15 124.911 0.000 . 1 . . . . 6 R N . 16813 1 65 . 1 1 12 12 PHE H H 1 9.114 0.000 . 1 . . . . 7 F H . 16813 1 66 . 1 1 12 12 PHE HA H 1 5.480 0.003 . 1 . . . . 7 F HA . 16813 1 67 . 1 1 12 12 PHE HB2 H 1 3.206 0.003 . 2 . . . . 7 F HB2 . 16813 1 68 . 1 1 12 12 PHE HB3 H 1 2.696 0.003 . 2 . . . . 7 F HB3 . 16813 1 69 . 1 1 12 12 PHE CA C 13 55.958 0.026 . 1 . . . . 7 F CA . 16813 1 70 . 1 1 12 12 PHE CB C 13 41.443 0.024 . 1 . . . . 7 F CB . 16813 1 71 . 1 1 12 12 PHE N N 15 128.326 0.000 . 1 . . . . 7 F N . 16813 1 72 . 1 1 13 13 ASN H H 1 9.053 0.000 . 1 . . . . 8 N H . 16813 1 73 . 1 1 13 13 ASN HA H 1 4.394 0.004 . 1 . . . . 8 N HA . 16813 1 74 . 1 1 13 13 ASN HB2 H 1 2.972 0.003 . 2 . . . . 8 N HB2 . 16813 1 75 . 1 1 13 13 ASN HB3 H 1 2.472 0.002 . 2 . . . . 8 N HB3 . 16813 1 76 . 1 1 13 13 ASN HD21 H 1 6.974 0.000 . . . . . . 8 N HD2 . 16813 1 77 . 1 1 13 13 ASN HD22 H 1 6.974 0.000 . . . . . . 8 N HD2 . 16813 1 78 . 1 1 13 13 ASN CA C 13 54.172 0.029 . 1 . . . . 8 N CA . 16813 1 79 . 1 1 13 13 ASN CB C 13 36.771 0.009 . 1 . . . . 8 N CB . 16813 1 80 . 1 1 13 13 ASN N N 15 127.105 0.000 . 1 . . . . 8 N N . 16813 1 81 . 1 1 13 13 ASN ND2 N 15 113.016 0.004 . . . . . . 8 N ND . 16813 1 82 . 1 1 15 15 SER H H 1 8.336 0.000 . 1 . . . . 10 S H . 16813 1 83 . 1 1 15 15 SER HA H 1 4.540 0.003 . 1 . . . . 10 S HA . 16813 1 84 . 1 1 15 15 SER HB2 H 1 3.986 0.002 . 2 . . . . 10 S HB2 . 16813 1 85 . 1 1 15 15 SER CA C 13 59.116 0.041 . 1 . . . . 10 S CA . 16813 1 86 . 1 1 15 15 SER CB C 13 64.931 0.023 . 1 . . . . 10 S CB . 16813 1 87 . 1 1 15 15 SER N N 15 116.314 0.000 . 1 . . . . 10 S N . 16813 1 88 . 1 1 16 16 TYR H H 1 8.034 0.000 . 1 . . . . 11 Y H . 16813 1 89 . 1 1 16 16 TYR HA H 1 4.795 0.001 . 1 . . . . 11 Y HA . 16813 1 90 . 1 1 16 16 TYR HB2 H 1 3.237 0.010 . 2 . . . . 11 Y HB2 . 16813 1 91 . 1 1 16 16 TYR CA C 13 57.891 0.022 . 1 . . . . 11 Y CA . 16813 1 92 . 1 1 16 16 TYR CB C 13 39.795 0.002 . 1 . . . . 11 Y CB . 16813 1 93 . 1 1 16 16 TYR N N 15 120.391 0.000 . 1 . . . . 11 Y N . 16813 1 94 . 1 1 17 17 GLY H H 1 8.516 0.000 . 1 . . . . 12 G H . 16813 1 95 . 1 1 17 17 GLY HA2 H 1 3.564 0.004 . 2 . . . . 12 G HA2 . 16813 1 96 . 1 1 17 17 GLY HA3 H 1 4.812 0.006 . 2 . . . . 12 G HA3 . 16813 1 97 . 1 1 17 17 GLY CA C 13 45.375 0.025 . 1 . . . . 12 G CA . 16813 1 98 . 1 1 17 17 GLY N N 15 111.745 0.000 . 1 . . . . 12 G N . 16813 1 99 . 1 1 18 18 PHE H H 1 8.066 0.000 . 1 . . . . 13 F H . 16813 1 100 . 1 1 18 18 PHE HA H 1 5.102 0.003 . 1 . . . . 13 F HA . 16813 1 101 . 1 1 18 18 PHE HB2 H 1 3.029 0.006 . 2 . . . . 13 F HB2 . 16813 1 102 . 1 1 18 18 PHE HB3 H 1 3.231 0.004 . 2 . . . . 13 F HB3 . 16813 1 103 . 1 1 18 18 PHE CA C 13 53.783 0.024 . 1 . . . . 13 F CA . 16813 1 104 . 1 1 18 18 PHE CB C 13 38.484 0.009 . 1 . . . . 13 F CB . 16813 1 105 . 1 1 18 18 PHE N N 15 119.852 0.000 . 1 . . . . 13 F N . 16813 1 106 . 1 1 19 19 PRO HA H 1 4.973 0.001 . 1 . . . . 14 P HA . 16813 1 107 . 1 1 19 19 PRO HB2 H 1 1.958 0.008 . 2 . . . . 14 P HB2 . 16813 1 108 . 1 1 19 19 PRO HB3 H 1 1.810 0.005 . 2 . . . . 14 P HB3 . 16813 1 109 . 1 1 19 19 PRO HD2 H 1 3.969 0.005 . 2 . . . . 14 P HD2 . 16813 1 110 . 1 1 19 19 PRO HD3 H 1 3.847 0.005 . 2 . . . . 14 P HD3 . 16813 1 111 . 1 1 19 19 PRO HG2 H 1 2.173 0.004 . 2 . . . . 14 P HG2 . 16813 1 112 . 1 1 19 19 PRO HG3 H 1 2.249 0.003 . 2 . . . . 14 P HG3 . 16813 1 113 . 1 1 19 19 PRO CA C 13 61.741 0.056 . 1 . . . . 14 P CA . 16813 1 114 . 1 1 19 19 PRO CB C 13 32.730 0.021 . 1 . . . . 14 P CB . 16813 1 115 . 1 1 19 19 PRO CD C 13 50.476 0.056 . 1 . . . . 14 P CD . 16813 1 116 . 1 1 19 19 PRO CG C 13 27.024 0.008 . 1 . . . . 14 P CG . 16813 1 117 . 1 1 20 20 VAL H H 1 9.069 0.000 . 1 . . . . 15 V H . 16813 1 118 . 1 1 20 20 VAL HA H 1 4.253 0.001 . 1 . . . . 15 V HA . 16813 1 119 . 1 1 20 20 VAL HB H 1 1.756 0.001 . 1 . . . . 15 V HB . 16813 1 120 . 1 1 20 20 VAL HG11 H 1 0.829 0.000 . 2 . . . . 15 V MG1 . 16813 1 121 . 1 1 20 20 VAL HG12 H 1 0.829 0.000 . 2 . . . . 15 V MG1 . 16813 1 122 . 1 1 20 20 VAL HG13 H 1 0.829 0.000 . 2 . . . . 15 V MG1 . 16813 1 123 . 1 1 20 20 VAL CA C 13 61.409 0.054 . 1 . . . . 15 V CA . 16813 1 124 . 1 1 20 20 VAL CB C 13 35.568 0.010 . 1 . . . . 15 V CB . 16813 1 125 . 1 1 20 20 VAL CG1 C 13 21.958 0.000 . 2 . . . . 15 V CG1 . 16813 1 126 . 1 1 20 20 VAL N N 15 120.229 0.000 . 1 . . . . 15 V N . 16813 1 127 . 1 1 21 21 GLU H H 1 8.324 0.000 . 1 . . . . 16 E H . 16813 1 128 . 1 1 21 21 GLU HA H 1 4.984 0.002 . 1 . . . . 16 E HA . 16813 1 129 . 1 1 21 21 GLU HB2 H 1 1.955 0.003 . 2 . . . . 16 E HB2 . 16813 1 130 . 1 1 21 21 GLU HB3 H 1 1.837 0.002 . 2 . . . . 16 E HB3 . 16813 1 131 . 1 1 21 21 GLU HG2 H 1 2.125 0.003 . 2 . . . . 16 E HG2 . 16813 1 132 . 1 1 21 21 GLU CA C 13 55.608 0.038 . 1 . . . . 16 E CA . 16813 1 133 . 1 1 21 21 GLU CB C 13 30.643 0.027 . 1 . . . . 16 E CB . 16813 1 134 . 1 1 21 21 GLU CG C 13 36.787 0.012 . 1 . . . . 16 E CG . 16813 1 135 . 1 1 21 21 GLU N N 15 126.108 0.000 . 1 . . . . 16 E N . 16813 1 136 . 1 1 22 22 VAL H H 1 8.929 0.000 . 1 . . . . 17 V H . 16813 1 137 . 1 1 22 22 VAL HA H 1 4.736 0.001 . 1 . . . . 17 V HA . 16813 1 138 . 1 1 22 22 VAL HB H 1 2.275 0.002 . 1 . . . . 17 V HB . 16813 1 139 . 1 1 22 22 VAL HG11 H 1 0.667 0.002 . 2 . . . . 17 V MG1 . 16813 1 140 . 1 1 22 22 VAL HG12 H 1 0.667 0.002 . 2 . . . . 17 V MG1 . 16813 1 141 . 1 1 22 22 VAL HG13 H 1 0.667 0.002 . 2 . . . . 17 V MG1 . 16813 1 142 . 1 1 22 22 VAL HG21 H 1 0.808 0.001 . 2 . . . . 17 V MG2 . 16813 1 143 . 1 1 22 22 VAL HG22 H 1 0.808 0.001 . 2 . . . . 17 V MG2 . 16813 1 144 . 1 1 22 22 VAL HG23 H 1 0.808 0.001 . 2 . . . . 17 V MG2 . 16813 1 145 . 1 1 22 22 VAL CA C 13 58.819 0.031 . 1 . . . . 17 V CA . 16813 1 146 . 1 1 22 22 VAL CB C 13 35.504 0.026 . 1 . . . . 17 V CB . 16813 1 147 . 1 1 22 22 VAL CG1 C 13 19.116 0.003 . 2 . . . . 17 V CG1 . 16813 1 148 . 1 1 22 22 VAL CG2 C 13 22.696 0.000 . 2 . . . . 17 V CG2 . 16813 1 149 . 1 1 22 22 VAL N N 15 118.116 0.000 . 1 . . . . 17 V N . 16813 1 150 . 1 1 23 23 ASP H H 1 8.486 0.000 . 1 . . . . 18 D H . 16813 1 151 . 1 1 23 23 ASP HA H 1 5.045 0.001 . 1 . . . . 18 D HA . 16813 1 152 . 1 1 23 23 ASP HB2 H 1 2.759 0.001 . 2 . . . . 18 D HB2 . 16813 1 153 . 1 1 23 23 ASP CA C 13 53.046 0.022 . 1 . . . . 18 D CA . 16813 1 154 . 1 1 23 23 ASP CB C 13 43.588 0.006 . 1 . . . . 18 D CB . 16813 1 155 . 1 1 23 23 ASP N N 15 119.124 0.000 . 1 . . . . 18 D N . 16813 1 156 . 1 1 24 24 SER H H 1 8.496 0.000 . 1 . . . . 19 S H . 16813 1 157 . 1 1 24 24 SER HA H 1 3.908 0.005 . 1 . . . . 19 S HA . 16813 1 158 . 1 1 24 24 SER HB2 H 1 3.863 0.001 . 2 . . . . 19 S HB2 . 16813 1 159 . 1 1 24 24 SER CA C 13 62.109 0.045 . 1 . . . . 19 S CA . 16813 1 160 . 1 1 24 24 SER CB C 13 63.276 0.018 . 1 . . . . 19 S CB . 16813 1 161 . 1 1 24 24 SER N N 15 115.151 0.000 . 1 . . . . 19 S N . 16813 1 162 . 1 1 25 25 ASP H H 1 8.011 0.000 . 1 . . . . 20 D H . 16813 1 163 . 1 1 25 25 ASP HA H 1 4.786 0.001 . 1 . . . . 20 D HA . 16813 1 164 . 1 1 25 25 ASP HB2 H 1 2.740 0.002 . 2 . . . . 20 D HB2 . 16813 1 165 . 1 1 25 25 ASP CA C 13 53.325 0.013 . 1 . . . . 20 D CA . 16813 1 166 . 1 1 25 25 ASP CB C 13 40.915 0.000 . 1 . . . . 20 D CB . 16813 1 167 . 1 1 25 25 ASP N N 15 115.768 0.000 . 1 . . . . 20 D N . 16813 1 168 . 1 1 26 26 THR H H 1 7.725 0.000 . 1 . . . . 21 T H . 16813 1 169 . 1 1 26 26 THR HA H 1 4.177 0.000 . 1 . . . . 21 T HA . 16813 1 170 . 1 1 26 26 THR HB H 1 4.156 0.003 . 1 . . . . 21 T HB . 16813 1 171 . 1 1 26 26 THR CA C 13 64.551 0.031 . 1 . . . . 21 T CA . 16813 1 172 . 1 1 26 26 THR CB C 13 69.712 0.032 . 1 . . . . 21 T CB . 16813 1 173 . 1 1 26 26 THR CG2 C 13 21.619 0.000 . 1 . . . . 21 T CG2 . 16813 1 174 . 1 1 26 26 THR N N 15 119.799 0.000 . 1 . . . . 21 T N . 16813 1 175 . 1 1 27 27 SER H H 1 8.887 0.000 . 1 . . . . 22 S H . 16813 1 176 . 1 1 27 27 SER HA H 1 5.209 0.005 . 1 . . . . 22 S HA . 16813 1 177 . 1 1 27 27 SER HB2 H 1 4.445 0.003 . 2 . . . . 22 S HB2 . 16813 1 178 . 1 1 27 27 SER HB3 H 1 4.059 0.003 . 2 . . . . 22 S HB3 . 16813 1 179 . 1 1 27 27 SER CA C 13 56.674 0.026 . 1 . . . . 22 S CA . 16813 1 180 . 1 1 27 27 SER CB C 13 65.877 0.038 . 1 . . . . 22 S CB . 16813 1 181 . 1 1 27 27 SER N N 15 122.875 0.000 . 1 . . . . 22 S N . 16813 1 182 . 1 1 28 28 ILE H H 1 8.815 0.000 . 1 . . . . 23 I H . 16813 1 183 . 1 1 28 28 ILE HA H 1 3.788 0.001 . 1 . . . . 23 I HA . 16813 1 184 . 1 1 28 28 ILE HB H 1 2.521 0.003 . 1 . . . . 23 I HB . 16813 1 185 . 1 1 28 28 ILE HG12 H 1 1.218 0.003 . 2 . . . . 23 I HG12 . 16813 1 186 . 1 1 28 28 ILE HG13 H 1 1.583 0.004 . 2 . . . . 23 I HG13 . 16813 1 187 . 1 1 28 28 ILE CA C 13 61.602 0.026 . 1 . . . . 23 I CA . 16813 1 188 . 1 1 28 28 ILE CB C 13 33.882 0.017 . 1 . . . . 23 I CB . 16813 1 189 . 1 1 28 28 ILE CD1 C 13 7.920 0.018 . 1 . . . . 23 I CD1 . 16813 1 190 . 1 1 28 28 ILE CG1 C 13 27.127 0.028 . 1 . . . . 23 I CG1 . 16813 1 191 . 1 1 28 28 ILE CG2 C 13 17.402 0.007 . 1 . . . . 23 I CG2 . 16813 1 192 . 1 1 28 28 ILE N N 15 122.781 0.000 . 1 . . . . 23 I N . 16813 1 193 . 1 1 29 29 PHE H H 1 8.635 0.000 . 1 . . . . 24 F H . 16813 1 194 . 1 1 29 29 PHE HA H 1 4.015 0.003 . 1 . . . . 24 F HA . 16813 1 195 . 1 1 29 29 PHE HB2 H 1 2.981 0.004 . 2 . . . . 24 F HB2 . 16813 1 196 . 1 1 29 29 PHE HB3 H 1 3.102 0.002 . 2 . . . . 24 F HB3 . 16813 1 197 . 1 1 29 29 PHE CA C 13 62.463 0.026 . 1 . . . . 24 F CA . 16813 1 198 . 1 1 29 29 PHE CB C 13 39.464 0.002 . 1 . . . . 24 F CB . 16813 1 199 . 1 1 29 29 PHE N N 15 120.335 0.000 . 1 . . . . 24 F N . 16813 1 200 . 1 1 30 30 GLN H H 1 8.007 0.000 . 1 . . . . 25 Q H . 16813 1 201 . 1 1 30 30 GLN HA H 1 3.995 0.002 . 1 . . . . 25 Q HA . 16813 1 202 . 1 1 30 30 GLN HB2 H 1 2.059 0.002 . 2 . . . . 25 Q HB2 . 16813 1 203 . 1 1 30 30 GLN HB3 H 1 2.559 0.006 . 2 . . . . 25 Q HB3 . 16813 1 204 . 1 1 30 30 GLN HE21 H 1 7.556 0.000 . . . . . . 25 Q HE1 . 16813 1 205 . 1 1 30 30 GLN HE22 H 1 6.940 0.000 . . . . . . 25 Q HE2 . 16813 1 206 . 1 1 30 30 GLN HG2 H 1 2.488 0.002 . 2 . . . . 25 Q HG2 . 16813 1 207 . 1 1 30 30 GLN HG3 H 1 2.537 0.000 . 2 . . . . 25 Q HG3 . 16813 1 208 . 1 1 30 30 GLN CA C 13 58.804 0.021 . 1 . . . . 25 Q CA . 16813 1 209 . 1 1 30 30 GLN CB C 13 28.752 0.014 . 1 . . . . 25 Q CB . 16813 1 210 . 1 1 30 30 GLN CG C 13 35.006 0.003 . 1 . . . . 25 Q CG . 16813 1 211 . 1 1 30 30 GLN N N 15 119.154 0.000 . 1 . . . . 25 Q N . 16813 1 212 . 1 1 30 30 GLN NE2 N 15 111.762 0.001 . . . . . . 25 Q NE . 16813 1 213 . 1 1 31 31 LEU H H 1 8.178 0.000 . 1 . . . . 26 L H . 16813 1 214 . 1 1 31 31 LEU HA H 1 3.973 0.004 . 1 . . . . 26 L HA . 16813 1 215 . 1 1 31 31 LEU HB2 H 1 2.167 0.004 . 2 . . . . 26 L HB2 . 16813 1 216 . 1 1 31 31 LEU HB3 H 1 1.297 0.003 . 2 . . . . 26 L HB3 . 16813 1 217 . 1 1 31 31 LEU HD11 H 1 0.692 0.000 . 2 . . . . 26 L MD1 . 16813 1 218 . 1 1 31 31 LEU HD12 H 1 0.692 0.000 . 2 . . . . 26 L MD1 . 16813 1 219 . 1 1 31 31 LEU HD13 H 1 0.692 0.000 . 2 . . . . 26 L MD1 . 16813 1 220 . 1 1 31 31 LEU HD21 H 1 0.696 0.003 . 2 . . . . 26 L MD2 . 16813 1 221 . 1 1 31 31 LEU HD22 H 1 0.696 0.003 . 2 . . . . 26 L MD2 . 16813 1 222 . 1 1 31 31 LEU HD23 H 1 0.696 0.003 . 2 . . . . 26 L MD2 . 16813 1 223 . 1 1 31 31 LEU HG H 1 1.412 0.001 . 1 . . . . 26 L HG . 16813 1 224 . 1 1 31 31 LEU CA C 13 58.360 0.028 . 1 . . . . 26 L CA . 16813 1 225 . 1 1 31 31 LEU CB C 13 41.707 0.038 . 1 . . . . 26 L CB . 16813 1 226 . 1 1 31 31 LEU CD1 C 13 23.580 0.000 . 2 . . . . 26 L CD1 . 16813 1 227 . 1 1 31 31 LEU CD2 C 13 25.577 0.006 . 2 . . . . 26 L CD2 . 16813 1 228 . 1 1 31 31 LEU CG C 13 27.303 0.033 . 1 . . . . 26 L CG . 16813 1 229 . 1 1 31 31 LEU N N 15 121.925 0.000 . 1 . . . . 26 L N . 16813 1 230 . 1 1 32 32 LYS H H 1 8.300 0.000 . 1 . . . . 27 K H . 16813 1 231 . 1 1 32 32 LYS HA H 1 3.574 0.003 . 1 . . . . 27 K HA . 16813 1 232 . 1 1 32 32 LYS HB2 H 1 1.669 0.005 . 2 . . . . 27 K HB2 . 16813 1 233 . 1 1 32 32 LYS HB3 H 1 2.082 0.004 . 2 . . . . 27 K HB3 . 16813 1 234 . 1 1 32 32 LYS HG2 H 1 0.935 0.003 . 2 . . . . 27 K HG2 . 16813 1 235 . 1 1 32 32 LYS CA C 13 60.938 0.021 . 1 . . . . 27 K CA . 16813 1 236 . 1 1 32 32 LYS CB C 13 32.722 0.039 . 1 . . . . 27 K CB . 16813 1 237 . 1 1 32 32 LYS CG C 13 27.417 0.000 . 1 . . . . 27 K CG . 16813 1 238 . 1 1 32 32 LYS N N 15 117.385 0.000 . 1 . . . . 27 K N . 16813 1 239 . 1 1 33 33 GLU H H 1 7.893 0.000 . 1 . . . . 28 E H . 16813 1 240 . 1 1 33 33 GLU HA H 1 3.814 0.002 . 1 . . . . 28 E HA . 16813 1 241 . 1 1 33 33 GLU HB2 H 1 1.916 0.001 . 2 . . . . 28 E HB2 . 16813 1 242 . 1 1 33 33 GLU HB3 H 1 2.040 0.000 . 2 . . . . 28 E HB3 . 16813 1 243 . 1 1 33 33 GLU HG2 H 1 1.790 0.001 . 2 . . . . 28 E HG2 . 16813 1 244 . 1 1 33 33 GLU HG3 H 1 2.025 0.002 . 2 . . . . 28 E HG3 . 16813 1 245 . 1 1 33 33 GLU CA C 13 60.144 0.039 . 1 . . . . 28 E CA . 16813 1 246 . 1 1 33 33 GLU CB C 13 29.738 0.015 . 1 . . . . 28 E CB . 16813 1 247 . 1 1 33 33 GLU CG C 13 37.079 0.013 . 1 . . . . 28 E CG . 16813 1 248 . 1 1 33 33 GLU N N 15 118.278 0.000 . 1 . . . . 28 E N . 16813 1 249 . 1 1 34 34 VAL H H 1 7.895 0.000 . 1 . . . . 29 V H . 16813 1 250 . 1 1 34 34 VAL HA H 1 3.682 0.000 . 1 . . . . 29 V HA . 16813 1 251 . 1 1 34 34 VAL HB H 1 2.299 0.001 . 1 . . . . 29 V HB . 16813 1 252 . 1 1 34 34 VAL HG11 H 1 0.993 0.001 . 2 . . . . 29 V MG1 . 16813 1 253 . 1 1 34 34 VAL HG12 H 1 0.993 0.001 . 2 . . . . 29 V MG1 . 16813 1 254 . 1 1 34 34 VAL HG13 H 1 0.993 0.001 . 2 . . . . 29 V MG1 . 16813 1 255 . 1 1 34 34 VAL HG21 H 1 1.137 0.004 . 2 . . . . 29 V MG2 . 16813 1 256 . 1 1 34 34 VAL HG22 H 1 1.137 0.004 . 2 . . . . 29 V MG2 . 16813 1 257 . 1 1 34 34 VAL HG23 H 1 1.137 0.004 . 2 . . . . 29 V MG2 . 16813 1 258 . 1 1 34 34 VAL CA C 13 66.429 0.041 . 1 . . . . 29 V CA . 16813 1 259 . 1 1 34 34 VAL CB C 13 31.994 0.000 . 1 . . . . 29 V CB . 16813 1 260 . 1 1 34 34 VAL CG1 C 13 21.021 0.007 . 2 . . . . 29 V CG1 . 16813 1 261 . 1 1 34 34 VAL CG2 C 13 22.312 0.003 . 2 . . . . 29 V CG2 . 16813 1 262 . 1 1 34 34 VAL N N 15 119.638 0.000 . 1 . . . . 29 V N . 16813 1 263 . 1 1 35 35 VAL H H 1 7.864 0.000 . 1 . . . . 30 V H . 16813 1 264 . 1 1 35 35 VAL HA H 1 3.428 0.002 . 1 . . . . 30 V HA . 16813 1 265 . 1 1 35 35 VAL HB H 1 2.217 0.002 . 1 . . . . 30 V HB . 16813 1 266 . 1 1 35 35 VAL HG11 H 1 0.907 0.002 . 2 . . . . 30 V MG1 . 16813 1 267 . 1 1 35 35 VAL HG12 H 1 0.907 0.002 . 2 . . . . 30 V MG1 . 16813 1 268 . 1 1 35 35 VAL HG13 H 1 0.907 0.002 . 2 . . . . 30 V MG1 . 16813 1 269 . 1 1 35 35 VAL HG21 H 1 0.734 0.003 . 2 . . . . 30 V MG2 . 16813 1 270 . 1 1 35 35 VAL HG22 H 1 0.734 0.003 . 2 . . . . 30 V MG2 . 16813 1 271 . 1 1 35 35 VAL HG23 H 1 0.734 0.003 . 2 . . . . 30 V MG2 . 16813 1 272 . 1 1 35 35 VAL CA C 13 66.872 0.045 . 1 . . . . 30 V CA . 16813 1 273 . 1 1 35 35 VAL CB C 13 31.757 0.005 . 1 . . . . 30 V CB . 16813 1 274 . 1 1 35 35 VAL CG1 C 13 22.139 0.000 . 2 . . . . 30 V CG1 . 16813 1 275 . 1 1 35 35 VAL CG2 C 13 21.662 0.000 . 2 . . . . 30 V CG2 . 16813 1 276 . 1 1 35 35 VAL N N 15 121.293 0.000 . 1 . . . . 30 V N . 16813 1 277 . 1 1 36 36 ALA H H 1 9.139 0.000 . 1 . . . . 31 A H . 16813 1 278 . 1 1 36 36 ALA HA H 1 3.840 0.001 . 1 . . . . 31 A HA . 16813 1 279 . 1 1 36 36 ALA HB1 H 1 1.611 0.002 . 1 . . . . 31 A MB . 16813 1 280 . 1 1 36 36 ALA HB2 H 1 1.611 0.002 . 1 . . . . 31 A MB . 16813 1 281 . 1 1 36 36 ALA HB3 H 1 1.611 0.002 . 1 . . . . 31 A MB . 16813 1 282 . 1 1 36 36 ALA CA C 13 55.731 0.029 . 1 . . . . 31 A CA . 16813 1 283 . 1 1 36 36 ALA CB C 13 18.596 0.019 . 1 . . . . 31 A CB . 16813 1 284 . 1 1 36 36 ALA N N 15 124.185 0.000 . 1 . . . . 31 A N . 16813 1 285 . 1 1 37 37 LYS H H 1 7.716 0.000 . 1 . . . . 32 K H . 16813 1 286 . 1 1 37 37 LYS HA H 1 4.030 0.001 . 1 . . . . 32 K HA . 16813 1 287 . 1 1 37 37 LYS HB2 H 1 1.888 0.002 . 2 . . . . 32 K HB2 . 16813 1 288 . 1 1 37 37 LYS HD2 H 1 1.685 0.002 . 2 . . . . 32 K HD2 . 16813 1 289 . 1 1 37 37 LYS HE2 H 1 2.968 0.001 . 2 . . . . 32 K HE2 . 16813 1 290 . 1 1 37 37 LYS HG2 H 1 1.570 0.002 . 2 . . . . 32 K HG2 . 16813 1 291 . 1 1 37 37 LYS HG3 H 1 1.448 0.001 . 2 . . . . 32 K HG3 . 16813 1 292 . 1 1 37 37 LYS CA C 13 58.682 0.027 . 1 . . . . 32 K CA . 16813 1 293 . 1 1 37 37 LYS CB C 13 32.344 0.022 . 1 . . . . 32 K CB . 16813 1 294 . 1 1 37 37 LYS CD C 13 29.064 0.008 . 1 . . . . 32 K CD . 16813 1 295 . 1 1 37 37 LYS CE C 13 41.943 0.015 . 1 . . . . 32 K CE . 16813 1 296 . 1 1 37 37 LYS CG C 13 25.248 0.013 . 1 . . . . 32 K CG . 16813 1 297 . 1 1 37 37 LYS N N 15 116.516 0.000 . 1 . . . . 32 K N . 16813 1 298 . 1 1 38 38 ARG H H 1 7.514 0.000 . 1 . . . . 33 R H . 16813 1 299 . 1 1 38 38 ARG HA H 1 3.906 0.001 . 1 . . . . 33 R HA . 16813 1 300 . 1 1 38 38 ARG HB2 H 1 1.746 0.002 . 2 . . . . 33 R HB2 . 16813 1 301 . 1 1 38 38 ARG HB3 H 1 1.642 0.002 . 2 . . . . 33 R HB3 . 16813 1 302 . 1 1 38 38 ARG HD2 H 1 2.611 0.002 . 2 . . . . 33 R HD2 . 16813 1 303 . 1 1 38 38 ARG HD3 H 1 2.350 0.001 . 2 . . . . 33 R HD3 . 16813 1 304 . 1 1 38 38 ARG HG2 H 1 1.381 0.004 . 2 . . . . 33 R HG2 . 16813 1 305 . 1 1 38 38 ARG HG3 H 1 1.369 0.000 . 2 . . . . 33 R HG3 . 16813 1 306 . 1 1 38 38 ARG CA C 13 58.671 0.019 . 1 . . . . 33 R CA . 16813 1 307 . 1 1 38 38 ARG CB C 13 30.492 0.013 . 1 . . . . 33 R CB . 16813 1 308 . 1 1 38 38 ARG CD C 13 43.153 0.026 . 1 . . . . 33 R CD . 16813 1 309 . 1 1 38 38 ARG CG C 13 26.933 0.018 . 1 . . . . 33 R CG . 16813 1 310 . 1 1 38 38 ARG N N 15 119.333 0.000 . 1 . . . . 33 R N . 16813 1 311 . 1 1 39 39 GLN H H 1 8.154 0.000 . 1 . . . . 34 Q H . 16813 1 312 . 1 1 39 39 GLN HA H 1 4.043 0.002 . 1 . . . . 34 Q HA . 16813 1 313 . 1 1 39 39 GLN HB2 H 1 1.814 0.002 . 2 . . . . 34 Q HB2 . 16813 1 314 . 1 1 39 39 GLN HB3 H 1 1.380 0.003 . 2 . . . . 34 Q HB3 . 16813 1 315 . 1 1 39 39 GLN HE21 H 1 6.178 0.000 . . . . . . 34 Q HE1 . 16813 1 316 . 1 1 39 39 GLN HE22 H 1 6.306 0.000 . . . . . . 34 Q HE2 . 16813 1 317 . 1 1 39 39 GLN HG2 H 1 1.754 0.000 . 2 . . . . 34 Q HG2 . 16813 1 318 . 1 1 39 39 GLN CA C 13 54.445 0.009 . 1 . . . . 34 Q CA . 16813 1 319 . 1 1 39 39 GLN CB C 13 30.082 0.021 . 1 . . . . 34 Q CB . 16813 1 320 . 1 1 39 39 GLN CG C 13 33.970 0.000 . 1 . . . . 34 Q CG . 16813 1 321 . 1 1 39 39 GLN N N 15 112.221 0.000 . 1 . . . . 34 Q N . 16813 1 322 . 1 1 39 39 GLN NE2 N 15 107.186 0.004 . . . . . . 34 Q NE . 16813 1 323 . 1 1 40 40 GLY H H 1 8.004 0.000 . 1 . . . . 35 G H . 16813 1 324 . 1 1 40 40 GLY HA2 H 1 3.892 0.002 . 2 . . . . 35 G HA2 . 16813 1 325 . 1 1 40 40 GLY CA C 13 46.894 0.003 . 1 . . . . 35 G CA . 16813 1 326 . 1 1 40 40 GLY N N 15 110.363 0.000 . 1 . . . . 35 G N . 16813 1 327 . 1 1 41 41 VAL H H 1 7.595 0.000 . 1 . . . . 36 V H . 16813 1 328 . 1 1 41 41 VAL HA H 1 4.856 0.002 . 1 . . . . 36 V HA . 16813 1 329 . 1 1 41 41 VAL HB H 1 2.040 0.003 . 1 . . . . 36 V HB . 16813 1 330 . 1 1 41 41 VAL HG11 H 1 0.767 0.002 . 2 . . . . 36 V MG1 . 16813 1 331 . 1 1 41 41 VAL HG12 H 1 0.767 0.002 . 2 . . . . 36 V MG1 . 16813 1 332 . 1 1 41 41 VAL HG13 H 1 0.767 0.002 . 2 . . . . 36 V MG1 . 16813 1 333 . 1 1 41 41 VAL HG21 H 1 0.938 0.006 . 2 . . . . 36 V MG2 . 16813 1 334 . 1 1 41 41 VAL HG22 H 1 0.938 0.006 . 2 . . . . 36 V MG2 . 16813 1 335 . 1 1 41 41 VAL HG23 H 1 0.938 0.006 . 2 . . . . 36 V MG2 . 16813 1 336 . 1 1 41 41 VAL CA C 13 57.632 0.024 . 1 . . . . 36 V CA . 16813 1 337 . 1 1 41 41 VAL CB C 13 33.814 0.020 . 1 . . . . 36 V CB . 16813 1 338 . 1 1 41 41 VAL CG1 C 13 19.755 0.006 . 2 . . . . 36 V CG1 . 16813 1 339 . 1 1 41 41 VAL CG2 C 13 21.380 0.009 . 2 . . . . 36 V CG2 . 16813 1 340 . 1 1 41 41 VAL N N 15 113.861 0.000 . 1 . . . . 36 V N . 16813 1 341 . 1 1 42 42 PRO HA H 1 4.419 0.002 . 1 . . . . 37 P HA . 16813 1 342 . 1 1 42 42 PRO HB2 H 1 1.959 0.002 . 2 . . . . 37 P HB2 . 16813 1 343 . 1 1 42 42 PRO HB3 H 1 2.428 0.001 . 2 . . . . 37 P HB3 . 16813 1 344 . 1 1 42 42 PRO HD2 H 1 3.850 0.004 . 2 . . . . 37 P HD2 . 16813 1 345 . 1 1 42 42 PRO HD3 H 1 3.411 0.004 . 2 . . . . 37 P HD3 . 16813 1 346 . 1 1 42 42 PRO HG2 H 1 2.074 0.002 . 2 . . . . 37 P HG2 . 16813 1 347 . 1 1 42 42 PRO HG3 H 1 1.942 0.002 . 2 . . . . 37 P HG3 . 16813 1 348 . 1 1 42 42 PRO CA C 13 62.607 0.010 . 1 . . . . 37 P CA . 16813 1 349 . 1 1 42 42 PRO CB C 13 32.524 0.035 . 1 . . . . 37 P CB . 16813 1 350 . 1 1 42 42 PRO CD C 13 51.060 0.048 . 1 . . . . 37 P CD . 16813 1 351 . 1 1 42 42 PRO CG C 13 28.368 0.042 . 1 . . . . 37 P CG . 16813 1 352 . 1 1 43 43 ALA H H 1 8.857 0.000 . 1 . . . . 38 A H . 16813 1 353 . 1 1 43 43 ALA HA H 1 3.747 0.003 . 1 . . . . 38 A HA . 16813 1 354 . 1 1 43 43 ALA HB1 H 1 1.251 0.002 . 1 . . . . 38 A MB . 16813 1 355 . 1 1 43 43 ALA HB2 H 1 1.251 0.002 . 1 . . . . 38 A MB . 16813 1 356 . 1 1 43 43 ALA HB3 H 1 1.251 0.002 . 1 . . . . 38 A MB . 16813 1 357 . 1 1 43 43 ALA CA C 13 55.329 0.026 . 1 . . . . 38 A CA . 16813 1 358 . 1 1 43 43 ALA CB C 13 18.379 0.008 . 1 . . . . 38 A CB . 16813 1 359 . 1 1 43 43 ALA N N 15 126.434 0.000 . 1 . . . . 38 A N . 16813 1 360 . 1 1 44 44 ASP H H 1 8.453 0.000 . 1 . . . . 39 D H . 16813 1 361 . 1 1 44 44 ASP HA H 1 4.506 0.002 . 1 . . . . 39 D HA . 16813 1 362 . 1 1 44 44 ASP HB2 H 1 2.761 0.001 . 2 . . . . 39 D HB2 . 16813 1 363 . 1 1 44 44 ASP HB3 H 1 2.880 0.001 . 2 . . . . 39 D HB3 . 16813 1 364 . 1 1 44 44 ASP CA C 13 55.544 0.022 . 1 . . . . 39 D CA . 16813 1 365 . 1 1 44 44 ASP CB C 13 39.911 0.001 . 1 . . . . 39 D CB . 16813 1 366 . 1 1 44 44 ASP N N 15 112.886 0.000 . 1 . . . . 39 D N . 16813 1 367 . 1 1 45 45 GLN H H 1 7.544 0.000 . 1 . . . . 40 Q H . 16813 1 368 . 1 1 45 45 GLN HA H 1 4.544 0.003 . 1 . . . . 40 Q HA . 16813 1 369 . 1 1 45 45 GLN HB2 H 1 1.918 0.002 . 2 . . . . 40 Q HB2 . 16813 1 370 . 1 1 45 45 GLN HB3 H 1 2.467 0.001 . 2 . . . . 40 Q HB3 . 16813 1 371 . 1 1 45 45 GLN HE21 H 1 7.918 0.000 . . . . . . 40 Q HE1 . 16813 1 372 . 1 1 45 45 GLN HE22 H 1 6.928 0.000 . . . . . . 40 Q HE2 . 16813 1 373 . 1 1 45 45 GLN HG2 H 1 2.117 0.000 . 2 . . . . 40 Q HG2 . 16813 1 374 . 1 1 45 45 GLN HG3 H 1 2.017 0.000 . 2 . . . . 40 Q HG3 . 16813 1 375 . 1 1 45 45 GLN CA C 13 55.563 0.018 . 1 . . . . 40 Q CA . 16813 1 376 . 1 1 45 45 GLN CB C 13 29.515 0.011 . 1 . . . . 40 Q CB . 16813 1 377 . 1 1 45 45 GLN N N 15 116.647 0.000 . 1 . . . . 40 Q N . 16813 1 378 . 1 1 45 45 GLN NE2 N 15 111.192 0.007 . . . . . . 40 Q NE . 16813 1 379 . 1 1 46 46 LEU H H 1 7.584 0.000 . 1 . . . . 41 L H . 16813 1 380 . 1 1 46 46 LEU HA H 1 4.991 0.003 . 1 . . . . 41 L HA . 16813 1 381 . 1 1 46 46 LEU HB2 H 1 2.002 0.010 . 2 . . . . 41 L HB2 . 16813 1 382 . 1 1 46 46 LEU HB3 H 1 1.040 0.003 . 2 . . . . 41 L HB3 . 16813 1 383 . 1 1 46 46 LEU HD11 H 1 0.733 0.001 . 2 . . . . 41 L MD1 . 16813 1 384 . 1 1 46 46 LEU HD12 H 1 0.733 0.001 . 2 . . . . 41 L MD1 . 16813 1 385 . 1 1 46 46 LEU HD13 H 1 0.733 0.001 . 2 . . . . 41 L MD1 . 16813 1 386 . 1 1 46 46 LEU HD21 H 1 0.830 0.010 . 2 . . . . 41 L MD2 . 16813 1 387 . 1 1 46 46 LEU HD22 H 1 0.830 0.010 . 2 . . . . 41 L MD2 . 16813 1 388 . 1 1 46 46 LEU HD23 H 1 0.830 0.010 . 2 . . . . 41 L MD2 . 16813 1 389 . 1 1 46 46 LEU HG H 1 2.000 0.007 . 1 . . . . 41 L HG . 16813 1 390 . 1 1 46 46 LEU CA C 13 54.170 0.025 . 1 . . . . 41 L CA . 16813 1 391 . 1 1 46 46 LEU CB C 13 42.694 0.023 . 1 . . . . 41 L CB . 16813 1 392 . 1 1 46 46 LEU CD1 C 13 22.915 0.000 . 2 . . . . 41 L CD1 . 16813 1 393 . 1 1 46 46 LEU CD2 C 13 21.306 0.000 . 2 . . . . 41 L CD2 . 16813 1 394 . 1 1 46 46 LEU CG C 13 25.776 0.031 . 1 . . . . 41 L CG . 16813 1 395 . 1 1 46 46 LEU N N 15 117.479 0.000 . 1 . . . . 41 L N . 16813 1 396 . 1 1 47 47 ARG H H 1 8.961 0.000 . 1 . . . . 42 R H . 16813 1 397 . 1 1 47 47 ARG HA H 1 4.562 0.004 . 1 . . . . 42 R HA . 16813 1 398 . 1 1 47 47 ARG HB2 H 1 1.824 0.005 . 2 . . . . 42 R HB2 . 16813 1 399 . 1 1 47 47 ARG HB3 H 1 1.542 0.006 . 2 . . . . 42 R HB3 . 16813 1 400 . 1 1 47 47 ARG HD2 H 1 3.455 0.004 . 2 . . . . 42 R HD2 . 16813 1 401 . 1 1 47 47 ARG HD3 H 1 3.237 0.000 . 2 . . . . 42 R HD3 . 16813 1 402 . 1 1 47 47 ARG HG2 H 1 1.722 0.000 . 2 . . . . 42 R HG2 . 16813 1 403 . 1 1 47 47 ARG HG3 H 1 1.596 0.000 . 2 . . . . 42 R HG3 . 16813 1 404 . 1 1 47 47 ARG CA C 13 52.799 0.048 . 1 . . . . 42 R CA . 16813 1 405 . 1 1 47 47 ARG CB C 13 31.119 0.034 . 1 . . . . 42 R CB . 16813 1 406 . 1 1 47 47 ARG CD C 13 41.643 0.024 . 1 . . . . 42 R CD . 16813 1 407 . 1 1 47 47 ARG N N 15 120.136 0.000 . 1 . . . . 42 R N . 16813 1 408 . 1 1 48 48 VAL H H 1 8.529 0.000 . 1 . . . . 43 V H . 16813 1 409 . 1 1 48 48 VAL HA H 1 4.657 0.002 . 1 . . . . 43 V HA . 16813 1 410 . 1 1 48 48 VAL HB H 1 2.008 0.004 . 1 . . . . 43 V HB . 16813 1 411 . 1 1 48 48 VAL HG11 H 1 0.829 0.006 . 2 . . . . 43 V MG1 . 16813 1 412 . 1 1 48 48 VAL HG12 H 1 0.829 0.006 . 2 . . . . 43 V MG1 . 16813 1 413 . 1 1 48 48 VAL HG13 H 1 0.829 0.006 . 2 . . . . 43 V MG1 . 16813 1 414 . 1 1 48 48 VAL CA C 13 61.252 0.026 . 1 . . . . 43 V CA . 16813 1 415 . 1 1 48 48 VAL CB C 13 32.428 0.018 . 1 . . . . 43 V CB . 16813 1 416 . 1 1 48 48 VAL CG1 C 13 26.209 0.000 . 2 . . . . 43 V CG1 . 16813 1 417 . 1 1 48 48 VAL N N 15 122.680 0.000 . 1 . . . . 43 V N . 16813 1 418 . 1 1 49 49 ILE H H 1 9.714 0.000 . 1 . . . . 44 I H . 16813 1 419 . 1 1 49 49 ILE HA H 1 4.781 0.004 . 1 . . . . 44 I HA . 16813 1 420 . 1 1 49 49 ILE HB H 1 1.485 0.004 . 1 . . . . 44 I HB . 16813 1 421 . 1 1 49 49 ILE HG12 H 1 0.767 0.003 . 2 . . . . 44 I HG12 . 16813 1 422 . 1 1 49 49 ILE HG13 H 1 1.110 0.003 . 2 . . . . 44 I HG13 . 16813 1 423 . 1 1 49 49 ILE CA C 13 60.265 0.068 . 1 . . . . 44 I CA . 16813 1 424 . 1 1 49 49 ILE CB C 13 40.941 0.057 . 1 . . . . 44 I CB . 16813 1 425 . 1 1 49 49 ILE CD1 C 13 13.396 0.022 . 1 . . . . 44 I CD1 . 16813 1 426 . 1 1 49 49 ILE CG1 C 13 28.085 0.041 . 1 . . . . 44 I CG1 . 16813 1 427 . 1 1 49 49 ILE CG2 C 13 17.792 0.023 . 1 . . . . 44 I CG2 . 16813 1 428 . 1 1 49 49 ILE N N 15 129.634 0.000 . 1 . . . . 44 I N . 16813 1 429 . 1 1 50 50 PHE H H 1 9.146 0.000 . 1 . . . . 45 F H . 16813 1 430 . 1 1 50 50 PHE HA H 1 5.227 0.002 . 1 . . . . 45 F HA . 16813 1 431 . 1 1 50 50 PHE HB2 H 1 2.879 0.002 . 2 . . . . 45 F HB2 . 16813 1 432 . 1 1 50 50 PHE HB3 H 1 3.062 0.000 . 2 . . . . 45 F HB3 . 16813 1 433 . 1 1 50 50 PHE CA C 13 56.410 0.009 . 1 . . . . 45 F CA . 16813 1 434 . 1 1 50 50 PHE CB C 13 43.627 0.003 . 1 . . . . 45 F CB . 16813 1 435 . 1 1 50 50 PHE N N 15 126.544 0.000 . 1 . . . . 45 F N . 16813 1 436 . 1 1 51 51 ALA H H 1 8.966 0.000 . 1 . . . . 46 A H . 16813 1 437 . 1 1 51 51 ALA HA H 1 3.742 0.001 . 1 . . . . 46 A HA . 16813 1 438 . 1 1 51 51 ALA HB1 H 1 0.918 0.002 . 1 . . . . 46 A MB . 16813 1 439 . 1 1 51 51 ALA HB2 H 1 0.918 0.002 . 1 . . . . 46 A MB . 16813 1 440 . 1 1 51 51 ALA HB3 H 1 0.918 0.002 . 1 . . . . 46 A MB . 16813 1 441 . 1 1 51 51 ALA CA C 13 52.531 0.042 . 1 . . . . 46 A CA . 16813 1 442 . 1 1 51 51 ALA CB C 13 16.362 0.031 . 1 . . . . 46 A CB . 16813 1 443 . 1 1 51 51 ALA N N 15 133.067 0.000 . 1 . . . . 46 A N . 16813 1 444 . 1 1 52 52 GLY H H 1 8.510 0.000 . 1 . . . . 47 G H . 16813 1 445 . 1 1 52 52 GLY HA2 H 1 4.229 0.005 . 2 . . . . 47 G HA2 . 16813 1 446 . 1 1 52 52 GLY HA3 H 1 3.604 0.005 . 2 . . . . 47 G HA3 . 16813 1 447 . 1 1 52 52 GLY CA C 13 45.653 0.022 . 1 . . . . 47 G CA . 16813 1 448 . 1 1 52 52 GLY N N 15 102.791 0.000 . 1 . . . . 47 G N . 16813 1 449 . 1 1 53 53 LYS H H 1 7.772 0.000 . 1 . . . . 48 K H . 16813 1 450 . 1 1 53 53 LYS HA H 1 4.763 0.004 . 1 . . . . 48 K HA . 16813 1 451 . 1 1 53 53 LYS HB2 H 1 1.917 0.002 . 2 . . . . 48 K HB2 . 16813 1 452 . 1 1 53 53 LYS HB3 H 1 1.863 0.002 . 2 . . . . 48 K HB3 . 16813 1 453 . 1 1 53 53 LYS HD2 H 1 1.759 0.002 . 2 . . . . 48 K HD2 . 16813 1 454 . 1 1 53 53 LYS HE2 H 1 3.076 0.003 . 2 . . . . 48 K HE2 . 16813 1 455 . 1 1 53 53 LYS HG2 H 1 1.499 0.002 . 2 . . . . 48 K HG2 . 16813 1 456 . 1 1 53 53 LYS CA C 13 54.299 0.018 . 1 . . . . 48 K CA . 16813 1 457 . 1 1 53 53 LYS CB C 13 35.468 0.013 . 1 . . . . 48 K CB . 16813 1 458 . 1 1 53 53 LYS CD C 13 28.880 0.009 . 1 . . . . 48 K CD . 16813 1 459 . 1 1 53 53 LYS CE C 13 42.147 0.016 . 1 . . . . 48 K CE . 16813 1 460 . 1 1 53 53 LYS CG C 13 24.336 0.014 . 1 . . . . 48 K CG . 16813 1 461 . 1 1 53 53 LYS N N 15 120.557 0.000 . 1 . . . . 48 K N . 16813 1 462 . 1 1 54 54 GLU H H 1 8.709 0.000 . 1 . . . . 49 E H . 16813 1 463 . 1 1 54 54 GLU HA H 1 4.903 0.008 . 1 . . . . 49 E HA . 16813 1 464 . 1 1 54 54 GLU HB2 H 1 1.927 0.004 . 2 . . . . 49 E HB2 . 16813 1 465 . 1 1 54 54 GLU HG2 H 1 2.444 0.004 . 2 . . . . 49 E HG2 . 16813 1 466 . 1 1 54 54 GLU HG3 H 1 2.113 0.003 . 2 . . . . 49 E HG3 . 16813 1 467 . 1 1 54 54 GLU CA C 13 56.199 0.020 . 1 . . . . 49 E CA . 16813 1 468 . 1 1 54 54 GLU CB C 13 29.727 0.013 . 1 . . . . 49 E CB . 16813 1 469 . 1 1 54 54 GLU CG C 13 37.619 0.019 . 1 . . . . 49 E CG . 16813 1 470 . 1 1 54 54 GLU N N 15 122.866 0.000 . 1 . . . . 49 E N . 16813 1 471 . 1 1 55 55 LEU H H 1 9.096 0.000 . 1 . . . . 50 L H . 16813 1 472 . 1 1 55 55 LEU HA H 1 4.650 0.005 . 1 . . . . 50 L HA . 16813 1 473 . 1 1 55 55 LEU HB2 H 1 1.433 0.011 . 2 . . . . 50 L HB2 . 16813 1 474 . 1 1 55 55 LEU HB3 H 1 1.723 0.007 . 2 . . . . 50 L HB3 . 16813 1 475 . 1 1 55 55 LEU HD11 H 1 0.942 0.000 . 2 . . . . 50 L MD1 . 16813 1 476 . 1 1 55 55 LEU HD12 H 1 0.942 0.000 . 2 . . . . 50 L MD1 . 16813 1 477 . 1 1 55 55 LEU HD13 H 1 0.942 0.000 . 2 . . . . 50 L MD1 . 16813 1 478 . 1 1 55 55 LEU HD21 H 1 1.029 0.001 . 2 . . . . 50 L MD2 . 16813 1 479 . 1 1 55 55 LEU HD22 H 1 1.029 0.001 . 2 . . . . 50 L MD2 . 16813 1 480 . 1 1 55 55 LEU HD23 H 1 1.029 0.001 . 2 . . . . 50 L MD2 . 16813 1 481 . 1 1 55 55 LEU HG H 1 1.882 0.004 . 1 . . . . 50 L HG . 16813 1 482 . 1 1 55 55 LEU CA C 13 53.358 0.022 . 1 . . . . 50 L CA . 16813 1 483 . 1 1 55 55 LEU CB C 13 42.585 0.032 . 1 . . . . 50 L CB . 16813 1 484 . 1 1 55 55 LEU CD1 C 13 25.585 0.000 . 2 . . . . 50 L CD1 . 16813 1 485 . 1 1 55 55 LEU CD2 C 13 22.214 0.000 . 2 . . . . 50 L CD2 . 16813 1 486 . 1 1 55 55 LEU CG C 13 26.627 0.019 . 1 . . . . 50 L CG . 16813 1 487 . 1 1 55 55 LEU N N 15 127.093 0.000 . 1 . . . . 50 L N . 16813 1 488 . 1 1 56 56 GLN H H 1 7.552 0.000 . 1 . . . . 51 Q H . 16813 1 489 . 1 1 56 56 GLN HA H 1 4.323 0.005 . 1 . . . . 51 Q HA . 16813 1 490 . 1 1 56 56 GLN HB2 H 1 2.370 0.002 . 2 . . . . 51 Q HB2 . 16813 1 491 . 1 1 56 56 GLN HB3 H 1 1.779 0.006 . 2 . . . . 51 Q HB3 . 16813 1 492 . 1 1 56 56 GLN HE21 H 1 7.650 0.000 . . . . . . 51 Q HE1 . 16813 1 493 . 1 1 56 56 GLN HE22 H 1 6.914 0.000 . . . . . . 51 Q HE2 . 16813 1 494 . 1 1 56 56 GLN HG2 H 1 2.606 0.002 . 2 . . . . 51 Q HG2 . 16813 1 495 . 1 1 56 56 GLN CA C 13 56.248 0.053 . 1 . . . . 51 Q CA . 16813 1 496 . 1 1 56 56 GLN CB C 13 30.464 0.011 . 1 . . . . 51 Q CB . 16813 1 497 . 1 1 56 56 GLN CG C 13 34.549 0.004 . 1 . . . . 51 Q CG . 16813 1 498 . 1 1 56 56 GLN N N 15 121.496 0.000 . 1 . . . . 51 Q N . 16813 1 499 . 1 1 56 56 GLN NE2 N 15 111.516 0.001 . . . . . . 51 Q NE . 16813 1 500 . 1 1 57 57 ASN H H 1 8.541 0.000 . 1 . . . . 52 N H . 16813 1 501 . 1 1 57 57 ASN HA H 1 4.414 0.003 . 1 . . . . 52 N HA . 16813 1 502 . 1 1 57 57 ASN HB2 H 1 3.000 0.003 . 2 . . . . 52 N HB2 . 16813 1 503 . 1 1 57 57 ASN HB3 H 1 2.843 0.002 . 2 . . . . 52 N HB3 . 16813 1 504 . 1 1 57 57 ASN HD21 H 1 7.420 0.000 . . . . . . 52 N HD2 . 16813 1 505 . 1 1 57 57 ASN HD22 H 1 7.420 0.000 . . . . . . 52 N HD2 . 16813 1 506 . 1 1 57 57 ASN CA C 13 55.398 0.034 . 1 . . . . 52 N CA . 16813 1 507 . 1 1 57 57 ASN CB C 13 39.896 0.030 . 1 . . . . 52 N CB . 16813 1 508 . 1 1 57 57 ASN N N 15 115.904 0.000 . 1 . . . . 52 N N . 16813 1 509 . 1 1 57 57 ASN ND2 N 15 111.312 0.003 . . . . . . 52 N ND . 16813 1 510 . 1 1 58 58 HIS H H 1 7.910 0.000 . 1 . . . . 53 H H . 16813 1 511 . 1 1 58 58 HIS HA H 1 4.669 0.001 . 1 . . . . 53 H HA . 16813 1 512 . 1 1 58 58 HIS HB2 H 1 3.341 0.002 . 2 . . . . 53 H HB2 . 16813 1 513 . 1 1 58 58 HIS HB3 H 1 2.988 0.002 . 2 . . . . 53 H HB3 . 16813 1 514 . 1 1 58 58 HIS CA C 13 56.733 0.020 . 1 . . . . 53 H CA . 16813 1 515 . 1 1 58 58 HIS CB C 13 30.464 0.027 . 1 . . . . 53 H CB . 16813 1 516 . 1 1 58 58 HIS N N 15 111.617 0.000 . 1 . . . . 53 H N . 16813 1 517 . 1 1 59 59 LEU H H 1 7.040 0.000 . 1 . . . . 54 L H . 16813 1 518 . 1 1 59 59 LEU HA H 1 4.308 0.002 . 1 . . . . 54 L HA . 16813 1 519 . 1 1 59 59 LEU HB2 H 1 1.660 0.007 . 2 . . . . 54 L HB2 . 16813 1 520 . 1 1 59 59 LEU HB3 H 1 1.362 0.004 . 2 . . . . 54 L HB3 . 16813 1 521 . 1 1 59 59 LEU HD11 H 1 0.744 0.000 . 2 . . . . 54 L MD1 . 16813 1 522 . 1 1 59 59 LEU HD12 H 1 0.744 0.000 . 2 . . . . 54 L MD1 . 16813 1 523 . 1 1 59 59 LEU HD13 H 1 0.744 0.000 . 2 . . . . 54 L MD1 . 16813 1 524 . 1 1 59 59 LEU HG H 1 0.965 0.000 . 1 . . . . 54 L HG . 16813 1 525 . 1 1 59 59 LEU CA C 13 54.387 0.027 . 1 . . . . 54 L CA . 16813 1 526 . 1 1 59 59 LEU CB C 13 42.523 0.022 . 1 . . . . 54 L CB . 16813 1 527 . 1 1 59 59 LEU CG C 13 26.565 0.023 . 1 . . . . 54 L CG . 16813 1 528 . 1 1 59 59 LEU N N 15 123.024 0.000 . 1 . . . . 54 L N . 16813 1 529 . 1 1 60 60 THR H H 1 8.188 0.000 . 1 . . . . 55 T H . 16813 1 530 . 1 1 60 60 THR HA H 1 5.079 0.001 . 1 . . . . 55 T HA . 16813 1 531 . 1 1 60 60 THR HB H 1 4.488 0.003 . 1 . . . . 55 T HB . 16813 1 532 . 1 1 60 60 THR CA C 13 59.395 0.029 . 1 . . . . 55 T CA . 16813 1 533 . 1 1 60 60 THR CB C 13 71.816 0.093 . 1 . . . . 55 T CB . 16813 1 534 . 1 1 60 60 THR CG2 C 13 21.974 0.006 . 1 . . . . 55 T CG2 . 16813 1 535 . 1 1 60 60 THR N N 15 108.357 0.000 . 1 . . . . 55 T N . 16813 1 536 . 1 1 61 61 VAL H H 1 8.511 0.000 . 1 . . . . 56 V H . 16813 1 537 . 1 1 61 61 VAL HA H 1 3.416 0.001 . 1 . . . . 56 V HA . 16813 1 538 . 1 1 61 61 VAL HB H 1 2.024 0.008 . 1 . . . . 56 V HB . 16813 1 539 . 1 1 61 61 VAL HG11 H 1 1.106 0.000 . 2 . . . . 56 V MG1 . 16813 1 540 . 1 1 61 61 VAL HG12 H 1 1.106 0.000 . 2 . . . . 56 V MG1 . 16813 1 541 . 1 1 61 61 VAL HG13 H 1 1.106 0.000 . 2 . . . . 56 V MG1 . 16813 1 542 . 1 1 61 61 VAL HG21 H 1 0.874 0.001 . 2 . . . . 56 V MG2 . 16813 1 543 . 1 1 61 61 VAL HG22 H 1 0.874 0.001 . 2 . . . . 56 V MG2 . 16813 1 544 . 1 1 61 61 VAL HG23 H 1 0.874 0.001 . 2 . . . . 56 V MG2 . 16813 1 545 . 1 1 61 61 VAL CA C 13 67.015 0.051 . 1 . . . . 56 V CA . 16813 1 546 . 1 1 61 61 VAL CB C 13 31.369 0.007 . 1 . . . . 56 V CB . 16813 1 547 . 1 1 61 61 VAL CG1 C 13 23.906 0.000 . 2 . . . . 56 V CG1 . 16813 1 548 . 1 1 61 61 VAL CG2 C 13 20.093 0.000 . 2 . . . . 56 V CG2 . 16813 1 549 . 1 1 61 61 VAL N N 15 120.472 0.000 . 1 . . . . 56 V N . 16813 1 550 . 1 1 62 62 GLN H H 1 8.327 0.000 . 1 . . . . 57 Q H . 16813 1 551 . 1 1 62 62 GLN HA H 1 4.233 0.001 . 1 . . . . 57 Q HA . 16813 1 552 . 1 1 62 62 GLN HB2 H 1 1.994 0.001 . 2 . . . . 57 Q HB2 . 16813 1 553 . 1 1 62 62 GLN HB3 H 1 2.213 0.002 . 2 . . . . 57 Q HB3 . 16813 1 554 . 1 1 62 62 GLN HE21 H 1 7.430 0.000 . . . . . . 57 Q HE1 . 16813 1 555 . 1 1 62 62 GLN HE22 H 1 6.809 0.000 . . . . . . 57 Q HE2 . 16813 1 556 . 1 1 62 62 GLN HG2 H 1 2.353 0.003 . 2 . . . . 57 Q HG2 . 16813 1 557 . 1 1 62 62 GLN CA C 13 58.406 0.026 . 1 . . . . 57 Q CA . 16813 1 558 . 1 1 62 62 GLN CB C 13 28.749 0.008 . 1 . . . . 57 Q CB . 16813 1 559 . 1 1 62 62 GLN CG C 13 33.382 0.026 . 1 . . . . 57 Q CG . 16813 1 560 . 1 1 62 62 GLN N N 15 117.340 0.000 . 1 . . . . 57 Q N . 16813 1 561 . 1 1 62 62 GLN NE2 N 15 111.828 0.003 . . . . . . 57 Q NE . 16813 1 562 . 1 1 63 63 ASN H H 1 7.955 0.000 . 1 . . . . 58 N H . 16813 1 563 . 1 1 63 63 ASN HA H 1 4.791 0.003 . 1 . . . . 58 N HA . 16813 1 564 . 1 1 63 63 ASN HB2 H 1 3.065 0.000 . 2 . . . . 58 N HB2 . 16813 1 565 . 1 1 63 63 ASN HB3 H 1 3.008 0.007 . 2 . . . . 58 N HB3 . 16813 1 566 . 1 1 63 63 ASN HD21 H 1 7.033 0.000 . . . . . . 58 N HD2 . 16813 1 567 . 1 1 63 63 ASN HD22 H 1 7.033 0.000 . . . . . . 58 N HD2 . 16813 1 568 . 1 1 63 63 ASN CA C 13 54.556 0.029 . 1 . . . . 58 N CA . 16813 1 569 . 1 1 63 63 ASN CB C 13 39.462 0.071 . 1 . . . . 58 N CB . 16813 1 570 . 1 1 63 63 ASN N N 15 117.602 0.000 . 1 . . . . 58 N N . 16813 1 571 . 1 1 63 63 ASN ND2 N 15 110.964 0.002 . . . . . . 58 N ND . 16813 1 572 . 1 1 64 64 CYS H H 1 7.617 0.000 . 1 . . . . 59 C H . 16813 1 573 . 1 1 64 64 CYS HA H 1 4.464 0.002 . 1 . . . . 59 C HA . 16813 1 574 . 1 1 64 64 CYS HB2 H 1 2.803 0.000 . 2 . . . . 59 C HB2 . 16813 1 575 . 1 1 64 64 CYS CA C 13 59.930 0.050 . 1 . . . . 59 C CA . 16813 1 576 . 1 1 64 64 CYS CB C 13 28.316 0.000 . 1 . . . . 59 C CB . 16813 1 577 . 1 1 64 64 CYS N N 15 115.714 0.000 . 1 . . . . 59 C N . 16813 1 578 . 1 1 65 65 ASP H H 1 8.022 0.000 . 1 . . . . 60 D H . 16813 1 579 . 1 1 65 65 ASP HA H 1 4.404 0.003 . 1 . . . . 60 D HA . 16813 1 580 . 1 1 65 65 ASP HB2 H 1 2.814 0.002 . 2 . . . . 60 D HB2 . 16813 1 581 . 1 1 65 65 ASP HB3 H 1 3.065 0.001 . 2 . . . . 60 D HB3 . 16813 1 582 . 1 1 65 65 ASP CA C 13 55.444 0.068 . 1 . . . . 60 D CA . 16813 1 583 . 1 1 65 65 ASP CB C 13 39.103 0.005 . 1 . . . . 60 D CB . 16813 1 584 . 1 1 65 65 ASP N N 15 115.990 0.000 . 1 . . . . 60 D N . 16813 1 585 . 1 1 66 66 LEU H H 1 7.081 0.000 . 1 . . . . 61 L H . 16813 1 586 . 1 1 66 66 LEU HA H 1 3.895 0.002 . 1 . . . . 61 L HA . 16813 1 587 . 1 1 66 66 LEU HB2 H 1 0.978 0.002 . 2 . . . . 61 L HB2 . 16813 1 588 . 1 1 66 66 LEU HB3 H 1 1.407 0.006 . 2 . . . . 61 L HB3 . 16813 1 589 . 1 1 66 66 LEU HD11 H 1 -0.106 0.002 . 2 . . . . 61 L MD1 . 16813 1 590 . 1 1 66 66 LEU HD12 H 1 -0.106 0.002 . 2 . . . . 61 L MD1 . 16813 1 591 . 1 1 66 66 LEU HD13 H 1 -0.106 0.002 . 2 . . . . 61 L MD1 . 16813 1 592 . 1 1 66 66 LEU HD21 H 1 0.445 0.003 . 2 . . . . 61 L MD2 . 16813 1 593 . 1 1 66 66 LEU HD22 H 1 0.445 0.003 . 2 . . . . 61 L MD2 . 16813 1 594 . 1 1 66 66 LEU HD23 H 1 0.445 0.003 . 2 . . . . 61 L MD2 . 16813 1 595 . 1 1 66 66 LEU HG H 1 1.088 0.002 . 1 . . . . 61 L HG . 16813 1 596 . 1 1 66 66 LEU CA C 13 55.276 0.025 . 1 . . . . 61 L CA . 16813 1 597 . 1 1 66 66 LEU CB C 13 42.460 0.022 . 1 . . . . 61 L CB . 16813 1 598 . 1 1 66 66 LEU CD1 C 13 22.825 0.000 . 2 . . . . 61 L CD1 . 16813 1 599 . 1 1 66 66 LEU CD2 C 13 25.319 0.015 . 2 . . . . 61 L CD2 . 16813 1 600 . 1 1 66 66 LEU CG C 13 27.302 0.053 . 1 . . . . 61 L CG . 16813 1 601 . 1 1 66 66 LEU N N 15 116.972 0.000 . 1 . . . . 61 L N . 16813 1 602 . 1 1 67 67 GLU H H 1 8.280 0.000 . 1 . . . . 62 E H . 16813 1 603 . 1 1 67 67 GLU HA H 1 4.504 0.002 . 1 . . . . 62 E HA . 16813 1 604 . 1 1 67 67 GLU HB2 H 1 2.108 0.001 . 2 . . . . 62 E HB2 . 16813 1 605 . 1 1 67 67 GLU HB3 H 1 1.906 0.003 . 2 . . . . 62 E HB3 . 16813 1 606 . 1 1 67 67 GLU HG2 H 1 2.257 0.001 . 2 . . . . 62 E HG2 . 16813 1 607 . 1 1 67 67 GLU HG3 H 1 2.204 0.002 . 2 . . . . 62 E HG3 . 16813 1 608 . 1 1 67 67 GLU CA C 13 54.391 0.021 . 1 . . . . 62 E CA . 16813 1 609 . 1 1 67 67 GLU CB C 13 32.808 0.014 . 1 . . . . 62 E CB . 16813 1 610 . 1 1 67 67 GLU CG C 13 36.135 0.000 . 1 . . . . 62 E CG . 16813 1 611 . 1 1 67 67 GLU N N 15 119.344 0.000 . 1 . . . . 62 E N . 16813 1 612 . 1 1 68 68 GLN H H 1 8.433 0.000 . 1 . . . . 63 Q H . 16813 1 613 . 1 1 68 68 GLN HA H 1 4.244 0.001 . 1 . . . . 63 Q HA . 16813 1 614 . 1 1 68 68 GLN HB2 H 1 2.101 0.002 . 2 . . . . 63 Q HB2 . 16813 1 615 . 1 1 68 68 GLN HE21 H 1 7.486 0.000 . . . . . . 63 Q HE1 . 16813 1 616 . 1 1 68 68 GLN HE22 H 1 6.764 0.000 . . . . . . 63 Q HE2 . 16813 1 617 . 1 1 68 68 GLN HG2 H 1 2.540 0.003 . 2 . . . . 63 Q HG2 . 16813 1 618 . 1 1 68 68 GLN CA C 13 57.875 0.016 . 1 . . . . 63 Q CA . 16813 1 619 . 1 1 68 68 GLN CB C 13 28.128 0.001 . 1 . . . . 63 Q CB . 16813 1 620 . 1 1 68 68 GLN CG C 13 32.769 0.000 . 1 . . . . 63 Q CG . 16813 1 621 . 1 1 68 68 GLN N N 15 119.106 0.000 . 1 . . . . 63 Q N . 16813 1 622 . 1 1 68 68 GLN NE2 N 15 111.097 0.005 . . . . . . 63 Q NE . 16813 1 623 . 1 1 69 69 GLN H H 1 9.197 0.000 . 1 . . . . 64 Q H . 16813 1 624 . 1 1 69 69 GLN HA H 1 3.696 0.002 . 1 . . . . 64 Q HA . 16813 1 625 . 1 1 69 69 GLN HB2 H 1 2.366 0.001 . 2 . . . . 64 Q HB2 . 16813 1 626 . 1 1 69 69 GLN HE21 H 1 7.641 0.000 . . . . . . 64 Q HE1 . 16813 1 627 . 1 1 69 69 GLN HE22 H 1 6.914 0.000 . . . . . . 64 Q HE2 . 16813 1 628 . 1 1 69 69 GLN HG2 H 1 2.220 0.001 . 2 . . . . 64 Q HG2 . 16813 1 629 . 1 1 69 69 GLN CA C 13 57.578 0.015 . 1 . . . . 64 Q CA . 16813 1 630 . 1 1 69 69 GLN CB C 13 26.434 0.006 . 1 . . . . 64 Q CB . 16813 1 631 . 1 1 69 69 GLN CG C 13 34.523 0.000 . 1 . . . . 64 Q CG . 16813 1 632 . 1 1 69 69 GLN N N 15 116.115 0.000 . 1 . . . . 64 Q N . 16813 1 633 . 1 1 69 69 GLN NE2 N 15 112.370 0.002 . . . . . . 64 Q NE . 16813 1 634 . 1 1 70 70 SER H H 1 8.272 0.000 . 1 . . . . 65 S H . 16813 1 635 . 1 1 70 70 SER HA H 1 4.442 0.003 . 1 . . . . 65 S HA . 16813 1 636 . 1 1 70 70 SER HB2 H 1 3.915 0.005 . 2 . . . . 65 S HB2 . 16813 1 637 . 1 1 70 70 SER HB3 H 1 3.744 0.002 . 2 . . . . 65 S HB3 . 16813 1 638 . 1 1 70 70 SER CA C 13 61.325 0.028 . 1 . . . . 65 S CA . 16813 1 639 . 1 1 70 70 SER CB C 13 64.729 0.028 . 1 . . . . 65 S CB . 16813 1 640 . 1 1 70 70 SER N N 15 117.216 0.000 . 1 . . . . 65 S N . 16813 1 641 . 1 1 71 71 ILE H H 1 8.509 0.000 . 1 . . . . 66 I H . 16813 1 642 . 1 1 71 71 ILE HA H 1 4.930 0.001 . 1 . . . . 66 I HA . 16813 1 643 . 1 1 71 71 ILE HB H 1 1.849 0.002 . 1 . . . . 66 I HB . 16813 1 644 . 1 1 71 71 ILE HG12 H 1 1.081 0.001 . 2 . . . . 66 I HG12 . 16813 1 645 . 1 1 71 71 ILE HG13 H 1 1.734 0.002 . 2 . . . . 66 I HG13 . 16813 1 646 . 1 1 71 71 ILE CA C 13 60.297 0.041 . 1 . . . . 66 I CA . 16813 1 647 . 1 1 71 71 ILE CB C 13 39.123 0.009 . 1 . . . . 66 I CB . 16813 1 648 . 1 1 71 71 ILE CD1 C 13 13.439 0.001 . 1 . . . . 66 I CD1 . 16813 1 649 . 1 1 71 71 ILE CG1 C 13 28.006 0.006 . 1 . . . . 66 I CG1 . 16813 1 650 . 1 1 71 71 ILE CG2 C 13 17.427 0.003 . 1 . . . . 66 I CG2 . 16813 1 651 . 1 1 71 71 ILE N N 15 122.587 0.000 . 1 . . . . 66 I N . 16813 1 652 . 1 1 72 72 VAL H H 1 9.000 0.000 . 1 . . . . 67 V H . 16813 1 653 . 1 1 72 72 VAL HA H 1 4.663 0.001 . 1 . . . . 67 V HA . 16813 1 654 . 1 1 72 72 VAL HB H 1 1.850 0.002 . 1 . . . . 67 V HB . 16813 1 655 . 1 1 72 72 VAL HG11 H 1 0.740 0.000 . 2 . . . . 67 V MG1 . 16813 1 656 . 1 1 72 72 VAL HG12 H 1 0.740 0.000 . 2 . . . . 67 V MG1 . 16813 1 657 . 1 1 72 72 VAL HG13 H 1 0.740 0.000 . 2 . . . . 67 V MG1 . 16813 1 658 . 1 1 72 72 VAL HG21 H 1 0.708 0.001 . 2 . . . . 67 V MG2 . 16813 1 659 . 1 1 72 72 VAL HG22 H 1 0.708 0.001 . 2 . . . . 67 V MG2 . 16813 1 660 . 1 1 72 72 VAL HG23 H 1 0.708 0.001 . 2 . . . . 67 V MG2 . 16813 1 661 . 1 1 72 72 VAL CA C 13 60.300 0.040 . 1 . . . . 67 V CA . 16813 1 662 . 1 1 72 72 VAL CB C 13 34.087 0.013 . 1 . . . . 67 V CB . 16813 1 663 . 1 1 72 72 VAL CG1 C 13 22.312 0.000 . 2 . . . . 67 V CG1 . 16813 1 664 . 1 1 72 72 VAL CG2 C 13 21.421 0.000 . 2 . . . . 67 V CG2 . 16813 1 665 . 1 1 72 72 VAL N N 15 124.542 0.000 . 1 . . . . 67 V N . 16813 1 666 . 1 1 73 73 HIS H H 1 8.881 0.000 . 1 . . . . 68 H H . 16813 1 667 . 1 1 73 73 HIS HA H 1 5.059 0.002 . 1 . . . . 68 H HA . 16813 1 668 . 1 1 73 73 HIS HB2 H 1 2.749 0.003 . 2 . . . . 68 H HB2 . 16813 1 669 . 1 1 73 73 HIS HB3 H 1 3.182 0.009 . 2 . . . . 68 H HB3 . 16813 1 670 . 1 1 73 73 HIS CA C 13 55.882 0.011 . 1 . . . . 68 H CA . 16813 1 671 . 1 1 73 73 HIS CB C 13 32.144 0.048 . 1 . . . . 68 H CB . 16813 1 672 . 1 1 73 73 HIS N N 15 125.363 0.000 . 1 . . . . 68 H N . 16813 1 673 . 1 1 74 74 ILE H H 1 8.956 0.000 . 1 . . . . 69 I H . 16813 1 674 . 1 1 74 74 ILE HA H 1 5.292 0.002 . 1 . . . . 69 I HA . 16813 1 675 . 1 1 74 74 ILE HB H 1 1.707 0.005 . 1 . . . . 69 I HB . 16813 1 676 . 1 1 74 74 ILE HG12 H 1 1.655 0.002 . 2 . . . . 69 I HG12 . 16813 1 677 . 1 1 74 74 ILE HG13 H 1 1.227 0.006 . 2 . . . . 69 I HG13 . 16813 1 678 . 1 1 74 74 ILE CA C 13 60.179 0.023 . 1 . . . . 69 I CA . 16813 1 679 . 1 1 74 74 ILE CB C 13 39.104 0.053 . 1 . . . . 69 I CB . 16813 1 680 . 1 1 74 74 ILE CD1 C 13 13.945 0.008 . 1 . . . . 69 I CD1 . 16813 1 681 . 1 1 74 74 ILE CG1 C 13 28.314 0.082 . 1 . . . . 69 I CG1 . 16813 1 682 . 1 1 74 74 ILE CG2 C 13 19.083 0.013 . 1 . . . . 69 I CG2 . 16813 1 683 . 1 1 74 74 ILE N N 15 122.855 0.000 . 1 . . . . 69 I N . 16813 1 684 . 1 1 75 75 VAL H H 1 8.539 0.000 . 1 . . . . 70 V H . 16813 1 685 . 1 1 75 75 VAL HA H 1 4.640 0.003 . 1 . . . . 70 V HA . 16813 1 686 . 1 1 75 75 VAL HB H 1 1.467 0.002 . 1 . . . . 70 V HB . 16813 1 687 . 1 1 75 75 VAL HG11 H 1 0.360 0.003 . 2 . . . . 70 V MG1 . 16813 1 688 . 1 1 75 75 VAL HG12 H 1 0.360 0.003 . 2 . . . . 70 V MG1 . 16813 1 689 . 1 1 75 75 VAL HG13 H 1 0.360 0.003 . 2 . . . . 70 V MG1 . 16813 1 690 . 1 1 75 75 VAL HG21 H 1 0.270 0.005 . 2 . . . . 70 V MG2 . 16813 1 691 . 1 1 75 75 VAL HG22 H 1 0.270 0.005 . 2 . . . . 70 V MG2 . 16813 1 692 . 1 1 75 75 VAL HG23 H 1 0.270 0.005 . 2 . . . . 70 V MG2 . 16813 1 693 . 1 1 75 75 VAL CA C 13 58.304 0.032 . 1 . . . . 70 V CA . 16813 1 694 . 1 1 75 75 VAL CB C 13 35.702 0.013 . 1 . . . . 70 V CB . 16813 1 695 . 1 1 75 75 VAL CG1 C 13 21.678 0.021 . 2 . . . . 70 V CG1 . 16813 1 696 . 1 1 75 75 VAL CG2 C 13 20.311 0.014 . 2 . . . . 70 V CG2 . 16813 1 697 . 1 1 75 75 VAL N N 15 123.500 0.000 . 1 . . . . 70 V N . 16813 1 698 . 1 1 76 76 GLN H H 1 8.330 0.000 . 1 . . . . 71 Q H . 16813 1 699 . 1 1 76 76 GLN HA H 1 4.756 0.002 . 1 . . . . 71 Q HA . 16813 1 700 . 1 1 76 76 GLN HB2 H 1 2.060 0.003 . 2 . . . . 71 Q HB2 . 16813 1 701 . 1 1 76 76 GLN HB3 H 1 1.783 0.002 . 2 . . . . 71 Q HB3 . 16813 1 702 . 1 1 76 76 GLN HE21 H 1 7.666 0.000 . . . . . . 71 Q HE1 . 16813 1 703 . 1 1 76 76 GLN HE22 H 1 7.033 0.000 . . . . . . 71 Q HE2 . 16813 1 704 . 1 1 76 76 GLN HG2 H 1 2.217 0.003 . 2 . . . . 71 Q HG2 . 16813 1 705 . 1 1 76 76 GLN CA C 13 55.206 0.019 . 1 . . . . 71 Q CA . 16813 1 706 . 1 1 76 76 GLN CB C 13 30.537 0.022 . 1 . . . . 71 Q CB . 16813 1 707 . 1 1 76 76 GLN CG C 13 34.325 0.001 . 1 . . . . 71 Q CG . 16813 1 708 . 1 1 76 76 GLN N N 15 123.554 0.000 . 1 . . . . 71 Q N . 16813 1 709 . 1 1 76 76 GLN NE2 N 15 109.635 0.002 . . . . . . 71 Q NE . 16813 1 710 . 1 1 77 77 ARG H H 1 9.372 0.000 . 1 . . . . 72 R H . 16813 1 711 . 1 1 77 77 ARG HA H 1 4.852 0.004 . 1 . . . . 72 R HA . 16813 1 712 . 1 1 77 77 ARG HB2 H 1 2.124 0.003 . 2 . . . . 72 R HB2 . 16813 1 713 . 1 1 77 77 ARG HB3 H 1 1.962 0.005 . 2 . . . . 72 R HB3 . 16813 1 714 . 1 1 77 77 ARG HD2 H 1 3.205 0.001 . 2 . . . . 72 R HD2 . 16813 1 715 . 1 1 77 77 ARG HD3 H 1 3.167 0.003 . 2 . . . . 72 R HD3 . 16813 1 716 . 1 1 77 77 ARG HG2 H 1 1.797 0.000 . 2 . . . . 72 R HG2 . 16813 1 717 . 1 1 77 77 ARG HG3 H 1 1.656 0.000 . 2 . . . . 72 R HG3 . 16813 1 718 . 1 1 77 77 ARG CA C 13 53.117 0.048 . 1 . . . . 72 R CA . 16813 1 719 . 1 1 77 77 ARG CB C 13 32.126 0.055 . 1 . . . . 72 R CB . 16813 1 720 . 1 1 77 77 ARG CD C 13 43.434 0.006 . 1 . . . . 72 R CD . 16813 1 721 . 1 1 77 77 ARG N N 15 128.989 0.000 . 1 . . . . 72 R N . 16813 1 722 . 1 1 78 78 PRO HA H 1 4.690 0.003 . 1 . . . . 73 P HA . 16813 1 723 . 1 1 78 78 PRO HB2 H 1 2.302 0.007 . 2 . . . . 73 P HB2 . 16813 1 724 . 1 1 78 78 PRO HB3 H 1 2.133 0.005 . 2 . . . . 73 P HB3 . 16813 1 725 . 1 1 78 78 PRO HD2 H 1 3.293 0.005 . 2 . . . . 73 P HD2 . 16813 1 726 . 1 1 78 78 PRO HD3 H 1 3.737 0.007 . 2 . . . . 73 P HD3 . 16813 1 727 . 1 1 78 78 PRO HG2 H 1 1.616 0.007 . 2 . . . . 73 P HG2 . 16813 1 728 . 1 1 78 78 PRO HG3 H 1 1.563 0.008 . 2 . . . . 73 P HG3 . 16813 1 729 . 1 1 78 78 PRO CA C 13 62.484 0.024 . 1 . . . . 73 P CA . 16813 1 730 . 1 1 78 78 PRO CB C 13 32.356 0.046 . 1 . . . . 73 P CB . 16813 1 731 . 1 1 78 78 PRO CD C 13 50.452 0.021 . 1 . . . . 73 P CD . 16813 1 732 . 1 1 78 78 PRO CG C 13 26.526 0.019 . 1 . . . . 73 P CG . 16813 1 733 . 1 1 79 79 GLN H H 1 8.481 0.000 . 1 . . . . 74 Q H . 16813 1 734 . 1 1 79 79 GLN HA H 1 4.641 0.003 . 1 . . . . 74 Q HA . 16813 1 735 . 1 1 79 79 GLN HB2 H 1 2.117 0.001 . 2 . . . . 74 Q HB2 . 16813 1 736 . 1 1 79 79 GLN HB3 H 1 2.015 0.003 . 2 . . . . 74 Q HB3 . 16813 1 737 . 1 1 79 79 GLN HE21 H 1 7.147 0.000 . . . . . . 74 Q HE1 . 16813 1 738 . 1 1 79 79 GLN HG2 H 1 2.419 0.012 . 2 . . . . 74 Q HG2 . 16813 1 739 . 1 1 79 79 GLN HG3 H 1 2.455 0.004 . 2 . . . . 74 Q HG3 . 16813 1 740 . 1 1 79 79 GLN CA C 13 55.482 0.020 . 1 . . . . 74 Q CA . 16813 1 741 . 1 1 79 79 GLN CB C 13 30.797 0.015 . 1 . . . . 74 Q CB . 16813 1 742 . 1 1 79 79 GLN CG C 13 33.765 0.007 . 1 . . . . 74 Q CG . 16813 1 743 . 1 1 79 79 GLN N N 15 117.916 0.000 . 1 . . . . 74 Q N . 16813 1 744 . 1 1 79 79 GLN NE2 N 15 110.212 0.000 . . . . . . 74 Q NE . 16813 1 745 . 1 1 80 80 ARG H H 1 8.834 0.000 . 1 . . . . 75 R H . 16813 1 746 . 1 1 80 80 ARG HA H 1 4.117 0.006 . 1 . . . . 75 R HA . 16813 1 747 . 1 1 80 80 ARG HB2 H 1 1.384 0.003 . 2 . . . . 75 R HB2 . 16813 1 748 . 1 1 80 80 ARG HB3 H 1 0.991 0.004 . 2 . . . . 75 R HB3 . 16813 1 749 . 1 1 80 80 ARG HD2 H 1 1.709 0.004 . 2 . . . . 75 R HD2 . 16813 1 750 . 1 1 80 80 ARG HG2 H 1 0.746 0.003 . 2 . . . . 75 R HG2 . 16813 1 751 . 1 1 80 80 ARG CA C 13 56.403 0.014 . 1 . . . . 75 R CA . 16813 1 752 . 1 1 80 80 ARG CB C 13 30.023 0.015 . 1 . . . . 75 R CB . 16813 1 753 . 1 1 80 80 ARG CD C 13 41.958 0.036 . 1 . . . . 75 R CD . 16813 1 754 . 1 1 80 80 ARG CG C 13 26.601 0.019 . 1 . . . . 75 R CG . 16813 1 755 . 1 1 80 80 ARG N N 15 125.538 0.000 . 1 . . . . 75 R N . 16813 1 756 . 1 1 81 81 LYS H H 1 7.951 0.000 . 1 . . . . 76 K H . 16813 1 757 . 1 1 81 81 LYS HA H 1 4.079 0.001 . 1 . . . . 76 K HA . 16813 1 758 . 1 1 81 81 LYS HB2 H 1 1.590 0.001 . 2 . . . . 76 K HB2 . 16813 1 759 . 1 1 81 81 LYS HB3 H 1 1.720 0.000 . 2 . . . . 76 K HB3 . 16813 1 760 . 1 1 81 81 LYS CA C 13 57.597 0.024 . 1 . . . . 76 K CA . 16813 1 761 . 1 1 81 81 LYS CB C 13 29.112 0.025 . 1 . . . . 76 K CB . 16813 1 762 . 1 1 81 81 LYS N N 15 128.524 0.000 . 1 . . . . 76 K N . 16813 1 763 . 2 2 10 10 ASP H H 1 8.392 0.000 . 1 . . . . 291 D H . 16813 1 764 . 2 2 10 10 ASP HA H 1 4.624 0.007 . 1 . . . . 291 D HA . 16813 1 765 . 2 2 10 10 ASP HB2 H 1 2.656 0.000 . 2 . . . . 291 D HB2 . 16813 1 766 . 2 2 10 10 ASP CA C 13 54.161 0.076 . 1 . . . . 291 D CA . 16813 1 767 . 2 2 10 10 ASP CB C 13 41.188 0.029 . 1 . . . . 291 D CB . 16813 1 768 . 2 2 10 10 ASP N N 15 121.308 0.000 . 1 . . . . 291 D N . 16813 1 769 . 2 2 11 11 GLN H H 1 7.977 0.000 . 1 . . . . 292 Q H . 16813 1 770 . 2 2 11 11 GLN HA H 1 4.621 0.000 . 1 . . . . 292 Q HA . 16813 1 771 . 2 2 11 11 GLN HE21 H 1 7.588 0.000 . . . . . . 292 Q HE1 . 16813 1 772 . 2 2 11 11 GLN HE22 H 1 6.901 0.000 . . . . . . 292 Q HE2 . 16813 1 773 . 2 2 11 11 GLN CA C 13 53.993 0.000 . 1 . . . . 292 Q CA . 16813 1 774 . 2 2 11 11 GLN N N 15 121.180 0.000 . 1 . . . . 292 Q N . 16813 1 775 . 2 2 11 11 GLN NE2 N 15 113.605 0.004 . . . . . . 292 Q NE . 16813 1 776 . 2 2 12 12 PRO HA H 1 4.257 0.002 . 1 . . . . 293 P HA . 16813 1 777 . 2 2 12 12 PRO HB2 H 1 2.007 0.002 . 2 . . . . 293 P HB2 . 16813 1 778 . 2 2 12 12 PRO HB3 H 1 2.157 0.059 . 2 . . . . 293 P HB3 . 16813 1 779 . 2 2 12 12 PRO CA C 13 63.406 0.041 . 1 . . . . 293 P CA . 16813 1 780 . 2 2 12 12 PRO CB C 13 32.158 0.028 . 1 . . . . 293 P CB . 16813 1 781 . 2 2 13 13 CYS H H 1 9.418 0.000 . 1 . . . . 294 C H . 16813 1 782 . 2 2 13 13 CYS HA H 1 5.560 0.001 . 1 . . . . 294 C HA . 16813 1 783 . 2 2 13 13 CYS HB2 H 1 2.602 0.001 . 2 . . . . 294 C HB2 . 16813 1 784 . 2 2 13 13 CYS HB3 H 1 3.466 0.002 . 2 . . . . 294 C HB3 . 16813 1 785 . 2 2 13 13 CYS CA C 13 57.122 0.034 . 1 . . . . 294 C CA . 16813 1 786 . 2 2 13 13 CYS CB C 13 30.311 0.057 . 1 . . . . 294 C CB . 16813 1 787 . 2 2 13 13 CYS N N 15 117.162 0.000 . 1 . . . . 294 C N . 16813 1 788 . 2 2 14 14 CYS H H 1 9.229 0.000 . 1 . . . . 295 C H . 16813 1 789 . 2 2 14 14 CYS HA H 1 5.290 0.002 . 1 . . . . 295 C HA . 16813 1 790 . 2 2 14 14 CYS HB2 H 1 2.671 0.001 . 2 . . . . 295 C HB2 . 16813 1 791 . 2 2 14 14 CYS HB3 H 1 2.573 0.002 . 2 . . . . 295 C HB3 . 16813 1 792 . 2 2 14 14 CYS CA C 13 55.063 0.039 . 1 . . . . 295 C CA . 16813 1 793 . 2 2 14 14 CYS CB C 13 33.489 0.030 . 1 . . . . 295 C CB . 16813 1 794 . 2 2 14 14 CYS N N 15 116.042 0.000 . 1 . . . . 295 C N . 16813 1 795 . 2 2 15 15 ARG H H 1 9.086 0.000 . 1 . . . . 296 R H . 16813 1 796 . 2 2 15 15 ARG HA H 1 5.232 0.001 . 1 . . . . 296 R HA . 16813 1 797 . 2 2 15 15 ARG HB2 H 1 1.747 0.003 . 2 . . . . 296 R HB2 . 16813 1 798 . 2 2 15 15 ARG HB3 H 1 1.426 0.004 . 2 . . . . 296 R HB3 . 16813 1 799 . 2 2 15 15 ARG HD2 H 1 3.180 0.001 . 2 . . . . 296 R HD2 . 16813 1 800 . 2 2 15 15 ARG HD3 H 1 3.093 0.001 . 2 . . . . 296 R HD3 . 16813 1 801 . 2 2 15 15 ARG HG2 H 1 1.341 0.004 . 2 . . . . 296 R HG2 . 16813 1 802 . 2 2 15 15 ARG CA C 13 53.262 0.040 . 1 . . . . 296 R CA . 16813 1 803 . 2 2 15 15 ARG CB C 13 34.045 0.029 . 1 . . . . 296 R CB . 16813 1 804 . 2 2 15 15 ARG CD C 13 43.462 0.029 . 1 . . . . 296 R CD . 16813 1 805 . 2 2 15 15 ARG CG C 13 26.973 0.041 . 1 . . . . 296 R CG . 16813 1 806 . 2 2 15 15 ARG N N 15 121.100 0.000 . 1 . . . . 296 R N . 16813 1 807 . 2 2 16 16 ALA H H 1 8.857 0.000 . 1 . . . . 297 A H . 16813 1 808 . 2 2 16 16 ALA HA H 1 4.175 0.001 . 1 . . . . 297 A HA . 16813 1 809 . 2 2 16 16 ALA HB1 H 1 1.435 0.002 . 1 . . . . 297 A MB . 16813 1 810 . 2 2 16 16 ALA HB2 H 1 1.435 0.002 . 1 . . . . 297 A MB . 16813 1 811 . 2 2 16 16 ALA HB3 H 1 1.435 0.002 . 1 . . . . 297 A MB . 16813 1 812 . 2 2 16 16 ALA CA C 13 52.913 0.039 . 1 . . . . 297 A CA . 16813 1 813 . 2 2 16 16 ALA CB C 13 21.793 0.043 . 1 . . . . 297 A CB . 16813 1 814 . 2 2 16 16 ALA N N 15 128.773 0.000 . 1 . . . . 297 A N . 16813 1 815 . 2 2 17 17 LEU H H 1 9.322 0.000 . 1 . . . . 298 L H . 16813 1 816 . 2 2 17 17 LEU HA H 1 3.949 0.004 . 1 . . . . 298 L HA . 16813 1 817 . 2 2 17 17 LEU HB2 H 1 0.365 0.010 . 2 . . . . 298 L HB2 . 16813 1 818 . 2 2 17 17 LEU HB3 H 1 0.872 0.005 . 2 . . . . 298 L HB3 . 16813 1 819 . 2 2 17 17 LEU HD21 H 1 0.608 0.001 . 2 . . . . 298 L MD2 . 16813 1 820 . 2 2 17 17 LEU HD22 H 1 0.608 0.001 . 2 . . . . 298 L MD2 . 16813 1 821 . 2 2 17 17 LEU HD23 H 1 0.608 0.001 . 2 . . . . 298 L MD2 . 16813 1 822 . 2 2 17 17 LEU HG H 1 1.283 0.001 . 1 . . . . 298 L HG . 16813 1 823 . 2 2 17 17 LEU CA C 13 55.610 0.000 . 1 . . . . 298 L CA . 16813 1 824 . 2 2 17 17 LEU CB C 13 43.008 0.016 . 1 . . . . 298 L CB . 16813 1 825 . 2 2 17 17 LEU CD2 C 13 22.120 0.009 . 2 . . . . 298 L CD2 . 16813 1 826 . 2 2 17 17 LEU CG C 13 26.768 0.000 . 1 . . . . 298 L CG . 16813 1 827 . 2 2 17 17 LEU N N 15 126.998 0.000 . 1 . . . . 298 L N . 16813 1 828 . 2 2 18 18 TYR H H 1 7.248 0.000 . 1 . . . . 299 Y H . 16813 1 829 . 2 2 18 18 TYR HA H 1 4.827 0.005 . 1 . . . . 299 Y HA . 16813 1 830 . 2 2 18 18 TYR HB2 H 1 2.621 0.008 . 2 . . . . 299 Y HB2 . 16813 1 831 . 2 2 18 18 TYR HB3 H 1 3.325 0.005 . 2 . . . . 299 Y HB3 . 16813 1 832 . 2 2 18 18 TYR HD1 H 1 6.724 0.024 . 3 . . . . 299 Y HD1 . 16813 1 833 . 2 2 18 18 TYR HE1 H 1 6.425 0.003 . 3 . . . . 299 Y HE1 . 16813 1 834 . 2 2 18 18 TYR CA C 13 53.372 0.075 . 1 . . . . 299 Y CA . 16813 1 835 . 2 2 18 18 TYR CB C 13 42.738 0.033 . 1 . . . . 299 Y CB . 16813 1 836 . 2 2 18 18 TYR CD1 C 13 134.747 0.038 . 3 . . . . 299 Y CD1 . 16813 1 837 . 2 2 18 18 TYR CE1 C 13 117.842 0.025 . 3 . . . . 299 Y CE1 . 16813 1 838 . 2 2 18 18 TYR N N 15 113.001 0.000 . 1 . . . . 299 Y N . 16813 1 839 . 2 2 19 19 ASP H H 1 8.666 0.000 . 1 . . . . 300 D H . 16813 1 840 . 2 2 19 19 ASP HA H 1 4.668 0.001 . 1 . . . . 300 D HA . 16813 1 841 . 2 2 19 19 ASP HB2 H 1 2.781 0.000 . 2 . . . . 300 D HB2 . 16813 1 842 . 2 2 19 19 ASP HB3 H 1 2.755 0.030 . 2 . . . . 300 D HB3 . 16813 1 843 . 2 2 19 19 ASP CA C 13 55.050 0.112 . 1 . . . . 300 D CA . 16813 1 844 . 2 2 19 19 ASP CB C 13 41.581 0.069 . 1 . . . . 300 D CB . 16813 1 845 . 2 2 19 19 ASP N N 15 118.572 0.000 . 1 . . . . 300 D N . 16813 1 846 . 2 2 20 20 PHE H H 1 8.389 0.000 . 1 . . . . 301 F H . 16813 1 847 . 2 2 20 20 PHE HA H 1 4.572 0.005 . 1 . . . . 301 F HA . 16813 1 848 . 2 2 20 20 PHE HB2 H 1 2.152 0.001 . 2 . . . . 301 F HB2 . 16813 1 849 . 2 2 20 20 PHE HB3 H 1 1.017 0.002 . 2 . . . . 301 F HB3 . 16813 1 850 . 2 2 20 20 PHE HD1 H 1 6.696 0.002 . 3 . . . . 301 F HD1 . 16813 1 851 . 2 2 20 20 PHE HE1 H 1 6.988 0.000 . 3 . . . . 301 F HE1 . 16813 1 852 . 2 2 20 20 PHE HZ H 1 7.077 0.000 . 1 . . . . 301 F HZ . 16813 1 853 . 2 2 20 20 PHE CA C 13 56.716 0.065 . 1 . . . . 301 F CA . 16813 1 854 . 2 2 20 20 PHE CB C 13 41.992 0.039 . 1 . . . . 301 F CB . 16813 1 855 . 2 2 20 20 PHE CD1 C 13 132.550 0.000 . 3 . . . . 301 F CD1 . 16813 1 856 . 2 2 20 20 PHE CE1 C 13 130.210 0.000 . 3 . . . . 301 F CE1 . 16813 1 857 . 2 2 20 20 PHE CZ C 13 130.704 0.000 . 1 . . . . 301 F CZ . 16813 1 858 . 2 2 20 20 PHE N N 15 123.399 0.000 . 1 . . . . 301 F N . 16813 1 859 . 2 2 21 21 GLU H H 1 8.051 0.000 . 1 . . . . 302 E H . 16813 1 860 . 2 2 21 21 GLU HA H 1 4.642 0.005 . 1 . . . . 302 E HA . 16813 1 861 . 2 2 21 21 GLU HB2 H 1 2.128 0.000 . 2 . . . . 302 E HB2 . 16813 1 862 . 2 2 21 21 GLU HB3 H 1 1.771 0.000 . 2 . . . . 302 E HB3 . 16813 1 863 . 2 2 21 21 GLU HG3 H 1 2.052 0.000 . 2 . . . . 302 E HG3 . 16813 1 864 . 2 2 21 21 GLU CA C 13 51.583 0.050 . 1 . . . . 302 E CA . 16813 1 865 . 2 2 21 21 GLU CB C 13 29.099 0.000 . 1 . . . . 302 E CB . 16813 1 866 . 2 2 21 21 GLU CG C 13 35.512 0.000 . 1 . . . . 302 E CG . 16813 1 867 . 2 2 21 21 GLU N N 15 127.729 0.000 . 1 . . . . 302 E N . 16813 1 868 . 2 2 22 22 PRO HA H 1 4.078 0.003 . 1 . . . . 303 P HA . 16813 1 869 . 2 2 22 22 PRO HB2 H 1 1.891 0.005 . 2 . . . . 303 P HB2 . 16813 1 870 . 2 2 22 22 PRO HB3 H 1 2.026 0.001 . 2 . . . . 303 P HB3 . 16813 1 871 . 2 2 22 22 PRO HD2 H 1 3.586 0.004 . 2 . . . . 303 P HD2 . 16813 1 872 . 2 2 22 22 PRO HD3 H 1 3.785 0.003 . 2 . . . . 303 P HD3 . 16813 1 873 . 2 2 22 22 PRO HG2 H 1 1.667 0.002 . 2 . . . . 303 P HG2 . 16813 1 874 . 2 2 22 22 PRO HG3 H 1 2.031 0.002 . 2 . . . . 303 P HG3 . 16813 1 875 . 2 2 22 22 PRO CA C 13 62.629 0.044 . 1 . . . . 303 P CA . 16813 1 876 . 2 2 22 22 PRO CB C 13 32.995 0.011 . 1 . . . . 303 P CB . 16813 1 877 . 2 2 22 22 PRO CD C 13 50.989 0.027 . 1 . . . . 303 P CD . 16813 1 878 . 2 2 22 22 PRO CG C 13 27.375 0.016 . 1 . . . . 303 P CG . 16813 1 879 . 2 2 23 23 GLU H H 1 8.908 0.000 . 1 . . . . 304 E H . 16813 1 880 . 2 2 23 23 GLU HA H 1 4.306 0.007 . 1 . . . . 304 E HA . 16813 1 881 . 2 2 23 23 GLU HB2 H 1 2.110 0.004 . 2 . . . . 304 E HB2 . 16813 1 882 . 2 2 23 23 GLU HB3 H 1 1.826 0.004 . 2 . . . . 304 E HB3 . 16813 1 883 . 2 2 23 23 GLU HG2 H 1 2.219 0.000 . 2 . . . . 304 E HG2 . 16813 1 884 . 2 2 23 23 GLU CA C 13 56.083 0.020 . 1 . . . . 304 E CA . 16813 1 885 . 2 2 23 23 GLU CB C 13 32.659 0.078 . 1 . . . . 304 E CB . 16813 1 886 . 2 2 23 23 GLU CG C 13 36.570 0.000 . 1 . . . . 304 E CG . 16813 1 887 . 2 2 23 23 GLU N N 15 122.026 0.000 . 1 . . . . 304 E N . 16813 1 888 . 2 2 24 24 ASN H H 1 7.450 0.000 . 1 . . . . 305 N H . 16813 1 889 . 2 2 24 24 ASN HA H 1 4.973 0.005 . 1 . . . . 305 N HA . 16813 1 890 . 2 2 24 24 ASN HB2 H 1 2.403 0.001 . 2 . . . . 305 N HB2 . 16813 1 891 . 2 2 24 24 ASN HB3 H 1 2.722 0.003 . 2 . . . . 305 N HB3 . 16813 1 892 . 2 2 24 24 ASN HD21 H 1 7.347 0.000 . . . . . . 305 N HD2 . 16813 1 893 . 2 2 24 24 ASN HD22 H 1 7.347 0.000 . . . . . . 305 N HD2 . 16813 1 894 . 2 2 24 24 ASN CA C 13 51.452 0.046 . 1 . . . . 305 N CA . 16813 1 895 . 2 2 24 24 ASN CB C 13 42.975 0.083 . 1 . . . . 305 N CB . 16813 1 896 . 2 2 24 24 ASN N N 15 115.509 0.000 . 1 . . . . 305 N N . 16813 1 897 . 2 2 24 24 ASN ND2 N 15 117.739 0.001 . . . . . . 305 N ND . 16813 1 898 . 2 2 25 25 GLU H H 1 8.877 0.000 . 1 . . . . 306 E H . 16813 1 899 . 2 2 25 25 GLU HA H 1 4.080 0.002 . 1 . . . . 306 E HA . 16813 1 900 . 2 2 25 25 GLU HB2 H 1 2.017 0.000 . 2 . . . . 306 E HB2 . 16813 1 901 . 2 2 25 25 GLU HB3 H 1 2.305 0.000 . 2 . . . . 306 E HB3 . 16813 1 902 . 2 2 25 25 GLU HG2 H 1 2.303 0.002 . 2 . . . . 306 E HG2 . 16813 1 903 . 2 2 25 25 GLU CA C 13 58.163 0.056 . 1 . . . . 306 E CA . 16813 1 904 . 2 2 25 25 GLU CG C 13 36.124 0.000 . 1 . . . . 306 E CG . 16813 1 905 . 2 2 25 25 GLU N N 15 122.776 0.000 . 1 . . . . 306 E N . 16813 1 906 . 2 2 26 26 GLY H H 1 8.799 0.000 . 1 . . . . 307 G H . 16813 1 907 . 2 2 26 26 GLY HA2 H 1 3.691 0.001 . 2 . . . . 307 G HA2 . 16813 1 908 . 2 2 26 26 GLY HA3 H 1 4.197 0.003 . 2 . . . . 307 G HA3 . 16813 1 909 . 2 2 26 26 GLY CA C 13 44.834 0.038 . 1 . . . . 307 G CA . 16813 1 910 . 2 2 26 26 GLY N N 15 113.043 0.000 . 1 . . . . 307 G N . 16813 1 911 . 2 2 27 27 GLU H H 1 7.247 0.000 . 1 . . . . 308 E H . 16813 1 912 . 2 2 27 27 GLU HA H 1 4.677 0.003 . 1 . . . . 308 E HA . 16813 1 913 . 2 2 27 27 GLU HB2 H 1 2.173 0.000 . 2 . . . . 308 E HB2 . 16813 1 914 . 2 2 27 27 GLU HB3 H 1 2.269 0.000 . 2 . . . . 308 E HB3 . 16813 1 915 . 2 2 27 27 GLU HG2 H 1 2.489 0.000 . 2 . . . . 308 E HG2 . 16813 1 916 . 2 2 27 27 GLU CA C 13 55.684 0.041 . 1 . . . . 308 E CA . 16813 1 917 . 2 2 27 27 GLU CB C 13 31.051 0.000 . 1 . . . . 308 E CB . 16813 1 918 . 2 2 27 27 GLU N N 15 119.104 0.000 . 1 . . . . 308 E N . 16813 1 919 . 2 2 28 28 LEU H H 1 8.812 0.000 . 1 . . . . 309 L H . 16813 1 920 . 2 2 28 28 LEU HA H 1 4.429 0.002 . 1 . . . . 309 L HA . 16813 1 921 . 2 2 28 28 LEU HB2 H 1 0.892 0.005 . 2 . . . . 309 L HB2 . 16813 1 922 . 2 2 28 28 LEU HB3 H 1 1.979 0.005 . 2 . . . . 309 L HB3 . 16813 1 923 . 2 2 28 28 LEU HD21 H 1 0.724 0.004 . 2 . . . . 309 L HD2 . 16813 1 924 . 2 2 28 28 LEU HD22 H 1 0.724 0.004 . 2 . . . . 309 L HD2 . 16813 1 925 . 2 2 28 28 LEU HD23 H 1 0.724 0.004 . 2 . . . . 309 L HD2 . 16813 1 926 . 2 2 28 28 LEU HG H 1 1.692 0.003 . 1 . . . . 309 L HG . 16813 1 927 . 2 2 28 28 LEU CA C 13 53.534 0.037 . 1 . . . . 309 L CA . 16813 1 928 . 2 2 28 28 LEU CB C 13 45.024 0.033 . 1 . . . . 309 L CB . 16813 1 929 . 2 2 28 28 LEU CG C 13 26.699 0.053 . 1 . . . . 309 L CG . 16813 1 930 . 2 2 28 28 LEU N N 15 127.204 0.000 . 1 . . . . 309 L N . 16813 1 931 . 2 2 29 29 GLY H H 1 8.021 0.000 . 1 . . . . 310 G H . 16813 1 932 . 2 2 29 29 GLY HA2 H 1 3.410 0.004 . 2 . . . . 310 G HA2 . 16813 1 933 . 2 2 29 29 GLY HA3 H 1 4.421 0.001 . 2 . . . . 310 G HA3 . 16813 1 934 . 2 2 29 29 GLY CA C 13 44.876 0.039 . 1 . . . . 310 G CA . 16813 1 935 . 2 2 29 29 GLY N N 15 108.893 0.000 . 1 . . . . 310 G N . 16813 1 936 . 2 2 30 30 PHE H H 1 8.160 0.000 . 1 . . . . 311 F H . 16813 1 937 . 2 2 30 30 PHE HA H 1 4.769 0.001 . 1 . . . . 311 F HA . 16813 1 938 . 2 2 30 30 PHE HB2 H 1 3.253 0.004 . 2 . . . . 311 F HB2 . 16813 1 939 . 2 2 30 30 PHE HB3 H 1 3.243 0.010 . 2 . . . . 311 F HB3 . 16813 1 940 . 2 2 30 30 PHE HD1 H 1 6.700 0.000 . 3 . . . . 311 F HD1 . 16813 1 941 . 2 2 30 30 PHE HZ H 1 6.634 0.002 . 1 . . . . 311 F HZ . 16813 1 942 . 2 2 30 30 PHE CA C 13 56.312 0.041 . 1 . . . . 311 F CA . 16813 1 943 . 2 2 30 30 PHE CB C 13 40.370 0.012 . 1 . . . . 311 F CB . 16813 1 944 . 2 2 30 30 PHE CZ C 13 127.875 0.062 . 1 . . . . 311 F CZ . 16813 1 945 . 2 2 30 30 PHE N N 15 114.069 0.000 . 1 . . . . 311 F N . 16813 1 946 . 2 2 31 31 LYS H H 1 9.476 0.000 . 1 . . . . 312 K H . 16813 1 947 . 2 2 31 31 LYS HA H 1 5.014 0.002 . 1 . . . . 312 K HA . 16813 1 948 . 2 2 31 31 LYS HB2 H 1 1.811 0.002 . 2 . . . . 312 K HB2 . 16813 1 949 . 2 2 31 31 LYS HD2 H 1 1.653 0.002 . 2 . . . . 312 K HD2 . 16813 1 950 . 2 2 31 31 LYS HD3 H 1 1.688 0.012 . 2 . . . . 312 K HD3 . 16813 1 951 . 2 2 31 31 LYS HE2 H 1 3.027 0.000 . . . . . . 312 K HE# . 16813 1 952 . 2 2 31 31 LYS HE3 H 1 3.027 0.000 . . . . . . 312 K HE# . 16813 1 953 . 2 2 31 31 LYS HG2 H 1 1.465 0.004 . 2 . . . . 312 K HG2 . 16813 1 954 . 2 2 31 31 LYS CA C 13 53.070 0.040 . 1 . . . . 312 K CA . 16813 1 955 . 2 2 31 31 LYS CB C 13 35.274 0.045 . 1 . . . . 312 K CB . 16813 1 956 . 2 2 31 31 LYS CD C 13 28.393 0.031 . 1 . . . . 312 K CD . 16813 1 957 . 2 2 31 31 LYS CE C 13 42.240 0.032 . 1 . . . . 312 K CE . 16813 1 958 . 2 2 31 31 LYS CG C 13 24.507 0.018 . 1 . . . . 312 K CG . 16813 1 959 . 2 2 31 31 LYS N N 15 121.011 0.000 . 1 . . . . 312 K N . 16813 1 960 . 2 2 32 32 GLU H H 1 9.125 0.000 . 1 . . . . 313 E H . 16813 1 961 . 2 2 32 32 GLU HA H 1 3.200 0.001 . 1 . . . . 313 E HA . 16813 1 962 . 2 2 32 32 GLU HB2 H 1 1.790 0.006 . 2 . . . . 313 E HB2 . 16813 1 963 . 2 2 32 32 GLU HB3 H 1 1.882 0.006 . 2 . . . . 313 E HB3 . 16813 1 964 . 2 2 32 32 GLU HG2 H 1 1.868 0.002 . 2 . . . . 313 E HG2 . 16813 1 965 . 2 2 32 32 GLU HG3 H 1 2.101 0.001 . 2 . . . . 313 E HG3 . 16813 1 966 . 2 2 32 32 GLU CA C 13 58.569 0.039 . 1 . . . . 313 E CA . 16813 1 967 . 2 2 32 32 GLU CB C 13 29.596 0.048 . 1 . . . . 313 E CB . 16813 1 968 . 2 2 32 32 GLU CG C 13 35.226 0.014 . 1 . . . . 313 E CG . 16813 1 969 . 2 2 32 32 GLU N N 15 120.599 0.000 . 1 . . . . 313 E N . 16813 1 970 . 2 2 33 33 GLY H H 1 8.717 0.000 . 1 . . . . 314 G H . 16813 1 971 . 2 2 33 33 GLY HA2 H 1 3.465 0.001 . 2 . . . . 314 G HA2 . 16813 1 972 . 2 2 33 33 GLY HA3 H 1 4.384 0.001 . 2 . . . . 314 G HA3 . 16813 1 973 . 2 2 33 33 GLY CA C 13 44.962 0.025 . 1 . . . . 314 G CA . 16813 1 974 . 2 2 33 33 GLY N N 15 115.089 0.000 . 1 . . . . 314 G N . 16813 1 975 . 2 2 34 34 ASP H H 1 8.422 0.000 . 1 . . . . 315 D H . 16813 1 976 . 2 2 34 34 ASP HA H 1 4.514 0.002 . 1 . . . . 315 D HA . 16813 1 977 . 2 2 34 34 ASP HB2 H 1 2.756 0.006 . 2 . . . . 315 D HB2 . 16813 1 978 . 2 2 34 34 ASP HB3 H 1 2.266 0.001 . 2 . . . . 315 D HB3 . 16813 1 979 . 2 2 34 34 ASP CA C 13 56.117 0.063 . 1 . . . . 315 D CA . 16813 1 980 . 2 2 34 34 ASP CB C 13 41.562 0.041 . 1 . . . . 315 D CB . 16813 1 981 . 2 2 34 34 ASP N N 15 122.628 0.000 . 1 . . . . 315 D N . 16813 1 982 . 2 2 35 35 ILE H H 1 8.096 0.000 . 1 . . . . 316 I H . 16813 1 983 . 2 2 35 35 ILE HA H 1 4.815 0.002 . 1 . . . . 316 I HA . 16813 1 984 . 2 2 35 35 ILE HB H 1 1.889 0.003 . 1 . . . . 316 I HB . 16813 1 985 . 2 2 35 35 ILE HG12 H 1 1.299 0.000 . 2 . . . . 316 I HG12 . 16813 1 986 . 2 2 35 35 ILE HG13 H 1 1.533 0.000 . 2 . . . . 316 I HG13 . 16813 1 987 . 2 2 35 35 ILE HG21 H 1 0.730 0.000 . 1 . . . . 316 I HG2 . 16813 1 988 . 2 2 35 35 ILE HG22 H 1 0.730 0.000 . 1 . . . . 316 I HG2 . 16813 1 989 . 2 2 35 35 ILE HG23 H 1 0.730 0.000 . 1 . . . . 316 I HG2 . 16813 1 990 . 2 2 35 35 ILE CA C 13 58.794 0.028 . 1 . . . . 316 I CA . 16813 1 991 . 2 2 35 35 ILE CB C 13 36.777 0.000 . 1 . . . . 316 I CB . 16813 1 992 . 2 2 35 35 ILE N N 15 119.975 0.000 . 1 . . . . 316 I N . 16813 1 993 . 2 2 36 36 ILE H H 1 8.617 0.000 . 1 . . . . 317 I H . 16813 1 994 . 2 2 36 36 ILE HA H 1 3.984 0.002 . 1 . . . . 317 I HA . 16813 1 995 . 2 2 36 36 ILE HB H 1 1.291 0.002 . 1 . . . . 317 I HB . 16813 1 996 . 2 2 36 36 ILE HD11 H 1 -0.629 0.001 . 1 . . . . 317 I HD1 . 16813 1 997 . 2 2 36 36 ILE HD12 H 1 -0.629 0.001 . 1 . . . . 317 I HD1 . 16813 1 998 . 2 2 36 36 ILE HD13 H 1 -0.629 0.001 . 1 . . . . 317 I HD1 . 16813 1 999 . 2 2 36 36 ILE HG12 H 1 0.857 0.002 . 2 . . . . 317 I HG12 . 16813 1 1000 . 2 2 36 36 ILE HG13 H 1 0.285 0.003 . 2 . . . . 317 I HG13 . 16813 1 1001 . 2 2 36 36 ILE HG21 H 1 0.436 0.003 . 1 . . . . 317 I HG2 . 16813 1 1002 . 2 2 36 36 ILE HG22 H 1 0.436 0.003 . 1 . . . . 317 I HG2 . 16813 1 1003 . 2 2 36 36 ILE HG23 H 1 0.436 0.003 . 1 . . . . 317 I HG2 . 16813 1 1004 . 2 2 36 36 ILE CA C 13 60.757 0.012 . 1 . . . . 317 I CA . 16813 1 1005 . 2 2 36 36 ILE CB C 13 41.192 0.057 . 1 . . . . 317 I CB . 16813 1 1006 . 2 2 36 36 ILE CD1 C 13 14.521 0.000 . 1 . . . . 317 I CD1 . 16813 1 1007 . 2 2 36 36 ILE CG1 C 13 29.276 0.020 . 1 . . . . 317 I CG1 . 16813 1 1008 . 2 2 36 36 ILE CG2 C 13 18.785 0.000 . 1 . . . . 317 I CG2 . 16813 1 1009 . 2 2 36 36 ILE N N 15 130.271 0.000 . 1 . . . . 317 I N . 16813 1 1010 . 2 2 37 37 THR H H 1 8.566 0.000 . 1 . . . . 318 T H . 16813 1 1011 . 2 2 37 37 THR HA H 1 4.375 0.003 . 1 . . . . 318 T HA . 16813 1 1012 . 2 2 37 37 THR HB H 1 4.151 0.001 . 1 . . . . 318 T HB . 16813 1 1013 . 2 2 37 37 THR HG21 H 1 1.232 0.002 . . . . . . 318 T HG2 . 16813 1 1014 . 2 2 37 37 THR HG22 H 1 1.232 0.002 . . . . . . 318 T HG2 . 16813 1 1015 . 2 2 37 37 THR HG23 H 1 1.232 0.002 . . . . . . 318 T HG2 . 16813 1 1016 . 2 2 37 37 THR CA C 13 63.415 0.045 . 1 . . . . 318 T CA . 16813 1 1017 . 2 2 37 37 THR CB C 13 69.606 0.042 . 1 . . . . 318 T CB . 16813 1 1018 . 2 2 37 37 THR CG2 C 13 21.498 0.000 . 1 . . . . 318 T CG2 . 16813 1 1019 . 2 2 37 37 THR N N 15 124.306 0.000 . 1 . . . . 318 T N . 16813 1 1020 . 2 2 38 38 LEU H H 1 7.949 0.000 . 1 . . . . 319 L H . 16813 1 1021 . 2 2 38 38 LEU HA H 1 4.657 0.001 . 1 . . . . 319 L HA . 16813 1 1022 . 2 2 38 38 LEU HB2 H 1 1.238 0.003 . 2 . . . . 319 L HB2 . 16813 1 1023 . 2 2 38 38 LEU HB3 H 1 1.490 0.002 . 2 . . . . 319 L HB3 . 16813 1 1024 . 2 2 38 38 LEU HD11 H 1 0.675 0.000 . 2 . . . . 319 L HD1 . 16813 1 1025 . 2 2 38 38 LEU HD12 H 1 0.675 0.000 . 2 . . . . 319 L HD1 . 16813 1 1026 . 2 2 38 38 LEU HD13 H 1 0.675 0.000 . 2 . . . . 319 L HD1 . 16813 1 1027 . 2 2 38 38 LEU HG H 1 1.363 0.000 . 1 . . . . 319 L HG . 16813 1 1028 . 2 2 38 38 LEU CA C 13 54.659 0.037 . 1 . . . . 319 L CA . 16813 1 1029 . 2 2 38 38 LEU CB C 13 44.901 0.021 . 1 . . . . 319 L CB . 16813 1 1030 . 2 2 38 38 LEU N N 15 128.116 0.000 . 1 . . . . 319 L N . 16813 1 1031 . 2 2 39 39 THR H H 1 9.126 0.000 . 1 . . . . 320 T H . 16813 1 1032 . 2 2 39 39 THR HA H 1 4.509 0.001 . 1 . . . . 320 T HA . 16813 1 1033 . 2 2 39 39 THR HB H 1 4.126 0.005 . 1 . . . . 320 T HB . 16813 1 1034 . 2 2 39 39 THR HG21 H 1 1.083 0.001 . . . . . . 320 T HG2 . 16813 1 1035 . 2 2 39 39 THR HG22 H 1 1.083 0.001 . . . . . . 320 T HG2 . 16813 1 1036 . 2 2 39 39 THR HG23 H 1 1.083 0.001 . . . . . . 320 T HG2 . 16813 1 1037 . 2 2 39 39 THR CA C 13 62.428 0.040 . 1 . . . . 320 T CA . 16813 1 1038 . 2 2 39 39 THR CB C 13 69.410 0.090 . 1 . . . . 320 T CB . 16813 1 1039 . 2 2 39 39 THR CG2 C 13 22.333 0.000 . 1 . . . . 320 T CG2 . 16813 1 1040 . 2 2 39 39 THR N N 15 112.596 0.000 . 1 . . . . 320 T N . 16813 1 1041 . 2 2 40 40 ASN H H 1 7.900 0.000 . 1 . . . . 321 N H . 16813 1 1042 . 2 2 40 40 ASN HA H 1 4.867 0.001 . 1 . . . . 321 N HA . 16813 1 1043 . 2 2 40 40 ASN HB2 H 1 2.909 0.001 . 2 . . . . 321 N HB2 . 16813 1 1044 . 2 2 40 40 ASN HB3 H 1 2.521 0.000 . 2 . . . . 321 N HB3 . 16813 1 1045 . 2 2 40 40 ASN HD21 H 1 6.880 0.000 . . . . . . 321 N HD2 . 16813 1 1046 . 2 2 40 40 ASN HD22 H 1 6.880 0.000 . . . . . . 321 N HD2 . 16813 1 1047 . 2 2 40 40 ASN CA C 13 53.419 0.024 . 1 . . . . 321 N CA . 16813 1 1048 . 2 2 40 40 ASN CB C 13 42.098 0.073 . 1 . . . . 321 N CB . 16813 1 1049 . 2 2 40 40 ASN N N 15 116.970 0.000 . 1 . . . . 321 N N . 16813 1 1050 . 2 2 40 40 ASN ND2 N 15 113.798 0.010 . . . . . . 321 N ND . 16813 1 1051 . 2 2 41 41 GLN H H 1 8.668 0.000 . 1 . . . . 322 Q H . 16813 1 1052 . 2 2 41 41 GLN HA H 1 4.526 0.004 . 1 . . . . 322 Q HA . 16813 1 1053 . 2 2 41 41 GLN HB2 H 1 1.946 0.009 . 2 . . . . 322 Q HB2 . 16813 1 1054 . 2 2 41 41 GLN HB3 H 1 1.779 0.005 . 2 . . . . 322 Q HB3 . 16813 1 1055 . 2 2 41 41 GLN HE21 H 1 6.952 0.000 . . . . . . 322 Q HE1 . 16813 1 1056 . 2 2 41 41 GLN HE22 H 1 6.634 0.000 . . . . . . 322 Q HE2 . 16813 1 1057 . 2 2 41 41 GLN HG2 H 1 2.147 0.004 . 2 . . . . 322 Q HG2 . 16813 1 1058 . 2 2 41 41 GLN CA C 13 56.117 0.062 . 1 . . . . 322 Q CA . 16813 1 1059 . 2 2 41 41 GLN CB C 13 29.031 0.048 . 1 . . . . 322 Q CB . 16813 1 1060 . 2 2 41 41 GLN CG C 13 33.773 0.000 . 1 . . . . 322 Q CG . 16813 1 1061 . 2 2 41 41 GLN N N 15 123.467 0.000 . 1 . . . . 322 Q N . 16813 1 1062 . 2 2 41 41 GLN NE2 N 15 109.804 0.002 . . . . . . 322 Q NE . 16813 1 1063 . 2 2 42 42 ILE H H 1 8.266 0.000 . 1 . . . . 323 I H . 16813 1 1064 . 2 2 42 42 ILE HA H 1 3.874 0.002 . 1 . . . . 323 I HA . 16813 1 1065 . 2 2 42 42 ILE HB H 1 1.663 0.000 . 1 . . . . 323 I HB . 16813 1 1066 . 2 2 42 42 ILE HD11 H 1 0.542 0.003 . 1 . . . . 323 I HD1 . 16813 1 1067 . 2 2 42 42 ILE HD12 H 1 0.542 0.003 . 1 . . . . 323 I HD1 . 16813 1 1068 . 2 2 42 42 ILE HD13 H 1 0.542 0.003 . 1 . . . . 323 I HD1 . 16813 1 1069 . 2 2 42 42 ILE HG12 H 1 1.192 0.000 . 2 . . . . 323 I HG12 . 16813 1 1070 . 2 2 42 42 ILE HG13 H 1 0.990 0.000 . 2 . . . . 323 I HG13 . 16813 1 1071 . 2 2 42 42 ILE HG21 H 1 0.698 0.023 . 1 . . . . 323 I HG2 . 16813 1 1072 . 2 2 42 42 ILE HG22 H 1 0.698 0.023 . 1 . . . . 323 I HG2 . 16813 1 1073 . 2 2 42 42 ILE HG23 H 1 0.698 0.023 . 1 . . . . 323 I HG2 . 16813 1 1074 . 2 2 42 42 ILE CA C 13 62.740 0.043 . 1 . . . . 323 I CA . 16813 1 1075 . 2 2 42 42 ILE CB C 13 38.326 0.037 . 1 . . . . 323 I CB . 16813 1 1076 . 2 2 42 42 ILE CD1 C 13 12.441 0.000 . 1 . . . . 323 I CD1 . 16813 1 1077 . 2 2 42 42 ILE CG2 C 13 17.031 0.000 . 1 . . . . 323 I CG2 . 16813 1 1078 . 2 2 42 42 ILE N N 15 127.306 0.000 . 1 . . . . 323 I N . 16813 1 1079 . 2 2 43 43 ASP H H 1 8.034 0.000 . 1 . . . . 324 D H . 16813 1 1080 . 2 2 43 43 ASP HA H 1 4.476 0.002 . 1 . . . . 324 D HA . 16813 1 1081 . 2 2 43 43 ASP HB2 H 1 3.113 0.002 . 2 . . . . 324 D HB2 . 16813 1 1082 . 2 2 43 43 ASP HB3 H 1 3.049 0.000 . 2 . . . . 324 D HB3 . 16813 1 1083 . 2 2 43 43 ASP CA C 13 53.466 0.047 . 1 . . . . 324 D CA . 16813 1 1084 . 2 2 43 43 ASP CB C 13 40.166 0.025 . 1 . . . . 324 D CB . 16813 1 1085 . 2 2 43 43 ASP N N 15 118.628 0.000 . 1 . . . . 324 D N . 16813 1 1086 . 2 2 44 44 GLU H H 1 8.919 0.000 . 1 . . . . 325 E H . 16813 1 1087 . 2 2 44 44 GLU HA H 1 3.935 0.001 . 1 . . . . 325 E HA . 16813 1 1088 . 2 2 44 44 GLU HB2 H 1 1.993 0.017 . 2 . . . . 325 E HB2 . 16813 1 1089 . 2 2 44 44 GLU HB3 H 1 2.030 0.004 . 2 . . . . 325 E HB3 . 16813 1 1090 . 2 2 44 44 GLU HG2 H 1 2.268 0.000 . 2 . . . . 325 E HG2 . 16813 1 1091 . 2 2 44 44 GLU CA C 13 58.876 0.047 . 1 . . . . 325 E CA . 16813 1 1092 . 2 2 44 44 GLU CB C 13 29.428 0.113 . 1 . . . . 325 E CB . 16813 1 1093 . 2 2 44 44 GLU N N 15 114.205 0.000 . 1 . . . . 325 E N . 16813 1 1094 . 2 2 45 45 ASN H H 1 8.891 0.000 . 1 . . . . 326 N H . 16813 1 1095 . 2 2 45 45 ASN HA H 1 4.894 0.001 . 1 . . . . 326 N HA . 16813 1 1096 . 2 2 45 45 ASN HB2 H 1 2.755 0.003 . 2 . . . . 326 N HB2 . 16813 1 1097 . 2 2 45 45 ASN HB3 H 1 2.147 0.002 . 2 . . . . 326 N HB3 . 16813 1 1098 . 2 2 45 45 ASN HD21 H 1 7.049 0.000 . . . . . . 326 N HD2 . 16813 1 1099 . 2 2 45 45 ASN HD22 H 1 7.049 0.000 . . . . . . 326 N HD2 . 16813 1 1100 . 2 2 45 45 ASN CA C 13 54.004 0.061 . 1 . . . . 326 N CA . 16813 1 1101 . 2 2 45 45 ASN CB C 13 42.671 0.043 . 1 . . . . 326 N CB . 16813 1 1102 . 2 2 45 45 ASN N N 15 114.769 0.000 . 1 . . . . 326 N N . 16813 1 1103 . 2 2 45 45 ASN ND2 N 15 116.177 0.002 . . . . . . 326 N ND . 16813 1 1104 . 2 2 46 46 TRP H H 1 8.107 0.000 . 1 . . . . 327 W H . 16813 1 1105 . 2 2 46 46 TRP HA H 1 4.958 0.001 . 1 . . . . 327 W HA . 16813 1 1106 . 2 2 46 46 TRP HB2 H 1 2.790 0.011 . 2 . . . . 327 W HB2 . 16813 1 1107 . 2 2 46 46 TRP HB3 H 1 2.833 0.005 . 2 . . . . 327 W HB3 . 16813 1 1108 . 2 2 46 46 TRP HD1 H 1 7.964 0.008 . 1 . . . . 327 W HD1 . 16813 1 1109 . 2 2 46 46 TRP HE1 H 1 10.061 0.000 . 1 . . . . 327 W HE1 . 16813 1 1110 . 2 2 46 46 TRP HE3 H 1 7.282 0.270 . 1 . . . . 327 W HE3 . 16813 1 1111 . 2 2 46 46 TRP HH2 H 1 7.383 0.000 . 1 . . . . 327 W HH2 . 16813 1 1112 . 2 2 46 46 TRP HZ2 H 1 7.318 0.000 . 1 . . . . 327 W HZ2 . 16813 1 1113 . 2 2 46 46 TRP HZ3 H 1 6.991 0.000 . 1 . . . . 327 W HZ3 . 16813 1 1114 . 2 2 46 46 TRP CA C 13 57.451 0.048 . 1 . . . . 327 W CA . 16813 1 1115 . 2 2 46 46 TRP CB C 13 32.111 0.019 . 1 . . . . 327 W CB . 16813 1 1116 . 2 2 46 46 TRP CD1 C 13 130.176 0.015 . 1 . . . . 327 W CD1 . 16813 1 1117 . 2 2 46 46 TRP CE3 C 13 118.747 0.000 . 1 . . . . 327 W CE3 . 16813 1 1118 . 2 2 46 46 TRP CH2 C 13 125.447 0.000 . 1 . . . . 327 W CH2 . 16813 1 1119 . 2 2 46 46 TRP CZ2 C 13 115.092 0.000 . 1 . . . . 327 W CZ2 . 16813 1 1120 . 2 2 46 46 TRP CZ3 C 13 121.090 0.000 . 1 . . . . 327 W CZ3 . 16813 1 1121 . 2 2 46 46 TRP N N 15 121.332 0.000 . 1 . . . . 327 W N . 16813 1 1122 . 2 2 46 46 TRP NE1 N 15 128.729 0.000 . 1 . . . . 327 W NE1 . 16813 1 1123 . 2 2 47 47 TYR H H 1 8.704 0.000 . 1 . . . . 328 Y H . 16813 1 1124 . 2 2 47 47 TYR HA H 1 4.997 0.003 . 1 . . . . 328 Y HA . 16813 1 1125 . 2 2 47 47 TYR HB2 H 1 2.677 0.004 . 2 . . . . 328 Y HB2 . 16813 1 1126 . 2 2 47 47 TYR HB3 H 1 1.732 0.003 . 2 . . . . 328 Y HB3 . 16813 1 1127 . 2 2 47 47 TYR HD1 H 1 6.950 0.007 . 3 . . . . 328 Y HD1 . 16813 1 1128 . 2 2 47 47 TYR HD2 H 1 6.949 0.000 . 3 . . . . 328 Y HD2 . 16813 1 1129 . 2 2 47 47 TYR HE1 H 1 6.687 0.002 . 3 . . . . 328 Y HE1 . 16813 1 1130 . 2 2 47 47 TYR HE2 H 1 6.674 0.000 . 3 . . . . 328 Y HE2 . 16813 1 1131 . 2 2 47 47 TYR CA C 13 55.783 0.046 . 1 . . . . 328 Y CA . 16813 1 1132 . 2 2 47 47 TYR CB C 13 42.716 0.043 . 1 . . . . 328 Y CB . 16813 1 1133 . 2 2 47 47 TYR CD1 C 13 132.445 0.118 . 3 . . . . 328 Y CD1 . 16813 1 1134 . 2 2 47 47 TYR CE1 C 13 118.736 0.075 . 3 . . . . 328 Y CE1 . 16813 1 1135 . 2 2 47 47 TYR N N 15 121.621 0.000 . 1 . . . . 328 Y N . 16813 1 1136 . 2 2 48 48 GLU H H 1 8.765 0.000 . 1 . . . . 329 E H . 16813 1 1137 . 2 2 48 48 GLU HA H 1 5.148 0.002 . 1 . . . . 329 E HA . 16813 1 1138 . 2 2 48 48 GLU HB2 H 1 2.052 0.010 . 2 . . . . 329 E HB2 . 16813 1 1139 . 2 2 48 48 GLU HB3 H 1 1.870 0.002 . 2 . . . . 329 E HB3 . 16813 1 1140 . 2 2 48 48 GLU HG2 H 1 2.199 0.005 . 2 . . . . 329 E HG2 . 16813 1 1141 . 2 2 48 48 GLU HG3 H 1 2.083 0.001 . 2 . . . . 329 E HG3 . 16813 1 1142 . 2 2 48 48 GLU CA C 13 54.773 0.036 . 1 . . . . 329 E CA . 16813 1 1143 . 2 2 48 48 GLU CB C 13 34.038 0.030 . 1 . . . . 329 E CB . 16813 1 1144 . 2 2 48 48 GLU CG C 13 37.361 0.028 . 1 . . . . 329 E CG . 16813 1 1145 . 2 2 48 48 GLU N N 15 117.619 0.000 . 1 . . . . 329 E N . 16813 1 1146 . 2 2 49 49 GLY H H 1 8.976 0.000 . 1 . . . . 330 G H . 16813 1 1147 . 2 2 49 49 GLY HA2 H 1 4.244 0.004 . 2 . . . . 330 G HA2 . 16813 1 1148 . 2 2 49 49 GLY HA3 H 1 5.010 0.002 . 2 . . . . 330 G HA3 . 16813 1 1149 . 2 2 49 49 GLY CA C 13 46.449 0.024 . 1 . . . . 330 G CA . 16813 1 1150 . 2 2 49 49 GLY N N 15 111.634 0.000 . 1 . . . . 330 G N . 16813 1 1151 . 2 2 50 50 MET H H 1 8.849 0.000 . 1 . . . . 331 M H . 16813 1 1152 . 2 2 50 50 MET HA H 1 5.609 0.002 . 1 . . . . 331 M HA . 16813 1 1153 . 2 2 50 50 MET HB2 H 1 1.919 0.001 . 2 . . . . 331 M HB2 . 16813 1 1154 . 2 2 50 50 MET HB3 H 1 1.803 0.002 . 2 . . . . 331 M HB3 . 16813 1 1155 . 2 2 50 50 MET HE1 H 1 1.994 0.001 . 1 . . . . 331 M ME . 16813 1 1156 . 2 2 50 50 MET HE2 H 1 1.994 0.001 . 1 . . . . 331 M ME . 16813 1 1157 . 2 2 50 50 MET HE3 H 1 1.994 0.001 . 1 . . . . 331 M ME . 16813 1 1158 . 2 2 50 50 MET HG2 H 1 2.370 0.002 . 2 . . . . 331 M HG2 . 16813 1 1159 . 2 2 50 50 MET HG3 H 1 2.388 0.004 . 2 . . . . 331 M HG3 . 16813 1 1160 . 2 2 50 50 MET CA C 13 54.330 0.038 . 1 . . . . 331 M CA . 16813 1 1161 . 2 2 50 50 MET CB C 13 37.460 0.038 . 1 . . . . 331 M CB . 16813 1 1162 . 2 2 50 50 MET CE C 13 16.632 0.025 . 1 . . . . 331 M CE . 16813 1 1163 . 2 2 50 50 MET CG C 13 31.664 0.042 . 1 . . . . 331 M CG . 16813 1 1164 . 2 2 50 50 MET N N 15 116.990 0.000 . 1 . . . . 331 M N . 16813 1 1165 . 2 2 51 51 LEU H H 1 8.814 0.000 . 1 . . . . 332 L H . 16813 1 1166 . 2 2 51 51 LEU HA H 1 4.541 0.003 . 1 . . . . 332 L HA . 16813 1 1167 . 2 2 51 51 LEU HB2 H 1 1.302 0.003 . 2 . . . . 332 L HB2 . 16813 1 1168 . 2 2 51 51 LEU HB3 H 1 1.752 0.002 . 2 . . . . 332 L HB3 . 16813 1 1169 . 2 2 51 51 LEU HD11 H 1 0.624 0.002 . 2 . . . . 332 L HD1 . 16813 1 1170 . 2 2 51 51 LEU HD12 H 1 0.624 0.002 . 2 . . . . 332 L HD1 . 16813 1 1171 . 2 2 51 51 LEU HD13 H 1 0.624 0.002 . 2 . . . . 332 L HD1 . 16813 1 1172 . 2 2 51 51 LEU HD21 H 1 0.990 0.004 . 2 . . . . 332 L HD2 . 16813 1 1173 . 2 2 51 51 LEU HD22 H 1 0.990 0.004 . 2 . . . . 332 L HD2 . 16813 1 1174 . 2 2 51 51 LEU HD23 H 1 0.990 0.004 . 2 . . . . 332 L HD2 . 16813 1 1175 . 2 2 51 51 LEU HG H 1 0.986 0.003 . 1 . . . . 332 L HG . 16813 1 1176 . 2 2 51 51 LEU CA C 13 54.796 0.025 . 1 . . . . 332 L CA . 16813 1 1177 . 2 2 51 51 LEU CB C 13 46.207 0.030 . 1 . . . . 332 L CB . 16813 1 1178 . 2 2 51 51 LEU CD1 C 13 23.291 0.016 . 2 . . . . 332 L CD1 . 16813 1 1179 . 2 2 51 51 LEU CG C 13 27.104 0.029 . 1 . . . . 332 L CG . 16813 1 1180 . 2 2 51 51 LEU N N 15 123.875 0.000 . 1 . . . . 332 L N . 16813 1 1181 . 2 2 52 52 HIS H H 1 9.678 0.000 . 1 . . . . 333 H H . 16813 1 1182 . 2 2 52 52 HIS HA H 1 4.491 0.001 . 1 . . . . 333 H HA . 16813 1 1183 . 2 2 52 52 HIS HB2 H 1 3.356 0.003 . 2 . . . . 333 H HB2 . 16813 1 1184 . 2 2 52 52 HIS HB3 H 1 3.253 0.000 . 2 . . . . 333 H HB3 . 16813 1 1185 . 2 2 52 52 HIS HD2 H 1 6.711 0.000 . 1 . . . . 333 H HD2 . 16813 1 1186 . 2 2 52 52 HIS HE1 H 1 7.427 0.422 . 1 . . . . 333 H HE1 . 16813 1 1187 . 2 2 52 52 HIS CA C 13 56.221 0.072 . 1 . . . . 333 H CA . 16813 1 1188 . 2 2 52 52 HIS CB C 13 28.089 0.019 . 1 . . . . 333 H CB . 16813 1 1189 . 2 2 52 52 HIS CE1 C 13 138.499 0.000 . 1 . . . . 333 H CE1 . 16813 1 1190 . 2 2 52 52 HIS N N 15 125.635 0.000 . 1 . . . . 333 H N . 16813 1 1191 . 2 2 53 53 GLY H H 1 8.793 0.000 . 1 . . . . 334 G H . 16813 1 1192 . 2 2 53 53 GLY HA2 H 1 3.716 0.001 . 2 . . . . 334 G HA2 . 16813 1 1193 . 2 2 53 53 GLY HA3 H 1 4.239 0.002 . 2 . . . . 334 G HA3 . 16813 1 1194 . 2 2 53 53 GLY CA C 13 45.624 0.033 . 1 . . . . 334 G CA . 16813 1 1195 . 2 2 53 53 GLY N N 15 104.801 0.000 . 1 . . . . 334 G N . 16813 1 1196 . 2 2 54 54 GLN H H 1 7.942 0.000 . 1 . . . . 335 Q H . 16813 1 1197 . 2 2 54 54 GLN HA H 1 4.693 0.003 . 1 . . . . 335 Q HA . 16813 1 1198 . 2 2 54 54 GLN HB2 H 1 2.125 0.004 . 2 . . . . 335 Q HB2 . 16813 1 1199 . 2 2 54 54 GLN HB3 H 1 2.225 0.001 . 2 . . . . 335 Q HB3 . 16813 1 1200 . 2 2 54 54 GLN HE21 H 1 7.623 0.000 . . . . . . 335 Q HE1 . 16813 1 1201 . 2 2 54 54 GLN HE22 H 1 6.956 0.000 . . . . . . 335 Q HE2 . 16813 1 1202 . 2 2 54 54 GLN HG2 H 1 2.406 0.001 . 2 . . . . 335 Q HG2 . 16813 1 1203 . 2 2 54 54 GLN HG3 H 1 2.472 0.005 . 2 . . . . 335 Q HG3 . 16813 1 1204 . 2 2 54 54 GLN CA C 13 54.267 0.080 . 1 . . . . 335 Q CA . 16813 1 1205 . 2 2 54 54 GLN CB C 13 31.027 0.033 . 1 . . . . 335 Q CB . 16813 1 1206 . 2 2 54 54 GLN CG C 13 33.972 0.015 . 1 . . . . 335 Q CG . 16813 1 1207 . 2 2 54 54 GLN N N 15 121.001 0.000 . 1 . . . . 335 Q N . 16813 1 1208 . 2 2 54 54 GLN NE2 N 15 112.484 0.003 . . . . . . 335 Q NE . 16813 1 1209 . 2 2 55 55 SER H H 1 8.589 0.000 . 1 . . . . 336 S H . 16813 1 1210 . 2 2 55 55 SER HA H 1 5.786 0.002 . 1 . . . . 336 S HA . 16813 1 1211 . 2 2 55 55 SER HB2 H 1 3.770 0.000 . 2 . . . . 336 S HB2 . 16813 1 1212 . 2 2 55 55 SER HB3 H 1 3.814 0.003 . 2 . . . . 336 S HB3 . 16813 1 1213 . 2 2 55 55 SER CA C 13 56.536 0.040 . 1 . . . . 336 S CA . 16813 1 1214 . 2 2 55 55 SER CB C 13 66.145 0.069 . 1 . . . . 336 S CB . 16813 1 1215 . 2 2 55 55 SER N N 15 116.373 0.000 . 1 . . . . 336 S N . 16813 1 1216 . 2 2 56 56 GLY H H 1 8.570 0.000 . 1 . . . . 337 G H . 16813 1 1217 . 2 2 56 56 GLY HA2 H 1 4.092 0.002 . 2 . . . . 337 G HA2 . 16813 1 1218 . 2 2 56 56 GLY CA C 13 45.935 0.020 . 1 . . . . 337 G CA . 16813 1 1219 . 2 2 56 56 GLY N N 15 109.175 0.000 . 1 . . . . 337 G N . 16813 1 1220 . 2 2 57 57 PHE H H 1 8.132 0.000 . 1 . . . . 338 F H . 16813 1 1221 . 2 2 57 57 PHE HA H 1 6.382 0.002 . 1 . . . . 338 F HA . 16813 1 1222 . 2 2 57 57 PHE HB2 H 1 3.047 0.004 . 2 . . . . 338 F HB2 . 16813 1 1223 . 2 2 57 57 PHE HB3 H 1 3.165 0.001 . 2 . . . . 338 F HB3 . 16813 1 1224 . 2 2 57 57 PHE HD1 H 1 7.021 0.005 . 3 . . . . 338 F HD1 . 16813 1 1225 . 2 2 57 57 PHE HD2 H 1 7.057 0.000 . 3 . . . . 338 F HD2 . 16813 1 1226 . 2 2 57 57 PHE HE1 H 1 7.309 0.002 . 3 . . . . 338 F HE1 . 16813 1 1227 . 2 2 57 57 PHE CA C 13 54.624 0.044 . 1 . . . . 338 F CA . 16813 1 1228 . 2 2 57 57 PHE CB C 13 42.500 0.020 . 1 . . . . 338 F CB . 16813 1 1229 . 2 2 57 57 PHE CD1 C 13 131.429 0.108 . 3 . . . . 338 F CD1 . 16813 1 1230 . 2 2 57 57 PHE CE1 C 13 131.614 0.063 . 3 . . . . 338 F CE1 . 16813 1 1231 . 2 2 57 57 PHE N N 15 116.151 0.000 . 1 . . . . 338 F N . 16813 1 1232 . 2 2 58 58 PHE H H 1 8.996 0.000 . 1 . . . . 339 F H . 16813 1 1233 . 2 2 58 58 PHE HA H 1 5.206 0.002 . 1 . . . . 339 F HA . 16813 1 1234 . 2 2 58 58 PHE HB2 H 1 3.556 0.002 . 2 . . . . 339 F HB2 . 16813 1 1235 . 2 2 58 58 PHE HB3 H 1 2.515 0.003 . 2 . . . . 339 F HB3 . 16813 1 1236 . 2 2 58 58 PHE HD1 H 1 7.005 0.000 . 3 . . . . 339 F HD1 . 16813 1 1237 . 2 2 58 58 PHE HE1 H 1 6.951 0.000 . 3 . . . . 339 F HE1 . 16813 1 1238 . 2 2 58 58 PHE CA C 13 55.727 0.030 . 1 . . . . 339 F CA . 16813 1 1239 . 2 2 58 58 PHE CB C 13 38.603 0.027 . 1 . . . . 339 F CB . 16813 1 1240 . 2 2 58 58 PHE CD1 C 13 133.238 0.006 . 3 . . . . 339 F CD1 . 16813 1 1241 . 2 2 58 58 PHE N N 15 115.933 0.000 . 1 . . . . 339 F N . 16813 1 1242 . 2 2 59 59 PRO HA H 1 4.377 0.003 . 1 . . . . 340 P HA . 16813 1 1243 . 2 2 59 59 PRO HB2 H 1 1.348 0.001 . 2 . . . . 340 P HB2 . 16813 1 1244 . 2 2 59 59 PRO HB3 H 1 1.811 0.002 . 2 . . . . 340 P HB3 . 16813 1 1245 . 2 2 59 59 PRO HD2 H 1 2.931 0.002 . 2 . . . . 340 P HD2 . 16813 1 1246 . 2 2 59 59 PRO HD3 H 1 2.376 0.002 . 2 . . . . 340 P HD3 . 16813 1 1247 . 2 2 59 59 PRO HG2 H 1 1.461 0.010 . 2 . . . . 340 P HG2 . 16813 1 1248 . 2 2 59 59 PRO HG3 H 1 0.990 0.000 . 2 . . . . 340 P HG3 . 16813 1 1249 . 2 2 59 59 PRO CA C 13 61.253 0.059 . 1 . . . . 340 P CA . 16813 1 1250 . 2 2 59 59 PRO CB C 13 31.280 0.069 . 1 . . . . 340 P CB . 16813 1 1251 . 2 2 59 59 PRO CD C 13 50.873 0.045 . 1 . . . . 340 P CD . 16813 1 1252 . 2 2 59 59 PRO CG C 13 27.191 0.000 . 1 . . . . 340 P CG . 16813 1 1253 . 2 2 60 60 ILE H H 1 7.765 0.000 . 1 . . . . 341 I H . 16813 1 1254 . 2 2 60 60 ILE HA H 1 3.760 0.003 . 1 . . . . 341 I HA . 16813 1 1255 . 2 2 60 60 ILE HB H 1 1.489 0.002 . 1 . . . . 341 I HB . 16813 1 1256 . 2 2 60 60 ILE HD11 H 1 0.441 0.001 . 1 . . . . 341 I HD1 . 16813 1 1257 . 2 2 60 60 ILE HD12 H 1 0.441 0.001 . 1 . . . . 341 I HD1 . 16813 1 1258 . 2 2 60 60 ILE HD13 H 1 0.441 0.001 . 1 . . . . 341 I HD1 . 16813 1 1259 . 2 2 60 60 ILE HG12 H 1 1.028 0.005 . 2 . . . . 341 I HG12 . 16813 1 1260 . 2 2 60 60 ILE HG13 H 1 0.444 0.001 . 2 . . . . 341 I HG13 . 16813 1 1261 . 2 2 60 60 ILE HG21 H 1 0.695 0.004 . 1 . . . . 341 I HG2 . 16813 1 1262 . 2 2 60 60 ILE HG22 H 1 0.695 0.004 . 1 . . . . 341 I HG2 . 16813 1 1263 . 2 2 60 60 ILE HG23 H 1 0.695 0.004 . 1 . . . . 341 I HG2 . 16813 1 1264 . 2 2 60 60 ILE CA C 13 62.867 0.033 . 1 . . . . 341 I CA . 16813 1 1265 . 2 2 60 60 ILE CB C 13 38.758 0.028 . 1 . . . . 341 I CB . 16813 1 1266 . 2 2 60 60 ILE CD1 C 13 13.513 0.000 . 1 . . . . 341 I CD1 . 16813 1 1267 . 2 2 60 60 ILE CG2 C 13 17.069 0.017 . 1 . . . . 341 I CG2 . 16813 1 1268 . 2 2 60 60 ILE N N 15 121.577 0.000 . 1 . . . . 341 I N . 16813 1 1269 . 2 2 61 61 ASN H H 1 8.206 0.000 . 1 . . . . 342 N H . 16813 1 1270 . 2 2 61 61 ASN HA H 1 4.690 0.001 . 1 . . . . 342 N HA . 16813 1 1271 . 2 2 61 61 ASN HB2 H 1 2.841 0.001 . 2 . . . . 342 N HB2 . 16813 1 1272 . 2 2 61 61 ASN HB3 H 1 2.667 0.004 . 2 . . . . 342 N HB3 . 16813 1 1273 . 2 2 61 61 ASN HD21 H 1 7.276 0.000 . . . . . . 342 N HD2 . 16813 1 1274 . 2 2 61 61 ASN HD22 H 1 7.276 0.000 . . . . . . 342 N HD2 . 16813 1 1275 . 2 2 61 61 ASN CA C 13 54.658 0.047 . 1 . . . . 342 N CA . 16813 1 1276 . 2 2 61 61 ASN CB C 13 37.929 0.001 . 1 . . . . 342 N CB . 16813 1 1277 . 2 2 61 61 ASN N N 15 113.484 0.000 . 1 . . . . 342 N N . 16813 1 1278 . 2 2 61 61 ASN ND2 N 15 113.713 0.007 . . . . . . 342 N ND . 16813 1 1279 . 2 2 62 62 TYR H H 1 7.760 0.000 . 1 . . . . 343 Y H . 16813 1 1280 . 2 2 62 62 TYR HA H 1 4.688 0.002 . 1 . . . . 343 Y HA . 16813 1 1281 . 2 2 62 62 TYR HB2 H 1 3.658 0.000 . 2 . . . . 343 Y HB2 . 16813 1 1282 . 2 2 62 62 TYR HB3 H 1 3.184 0.003 . 2 . . . . 343 Y HB3 . 16813 1 1283 . 2 2 62 62 TYR HD1 H 1 7.113 0.004 . 3 . . . . 343 Y HD1 . 16813 1 1284 . 2 2 62 62 TYR HD2 H 1 6.323 0.000 . 3 . . . . 343 Y HD2 . 16813 1 1285 . 2 2 62 62 TYR HE1 H 1 6.925 0.005 . 3 . . . . 343 Y HE1 . 16813 1 1286 . 2 2 62 62 TYR CA C 13 59.638 0.070 . 1 . . . . 343 Y CA . 16813 1 1287 . 2 2 62 62 TYR CB C 13 39.908 0.056 . 1 . . . . 343 Y CB . 16813 1 1288 . 2 2 62 62 TYR CD1 C 13 132.663 0.068 . 3 . . . . 343 Y CD1 . 16813 1 1289 . 2 2 62 62 TYR CE1 C 13 119.010 0.000 . 3 . . . . 343 Y CE1 . 16813 1 1290 . 2 2 62 62 TYR N N 15 116.420 0.000 . 1 . . . . 343 Y N . 16813 1 1291 . 2 2 63 63 VAL H H 1 7.699 0.000 . 1 . . . . 344 V H . 16813 1 1292 . 2 2 63 63 VAL HA H 1 5.236 0.002 . 1 . . . . 344 V HA . 16813 1 1293 . 2 2 63 63 VAL HB H 1 1.611 0.001 . 1 . . . . 344 V HB . 16813 1 1294 . 2 2 63 63 VAL HG21 H 1 1.058 0.002 . 2 . . . . 344 V HG2 . 16813 1 1295 . 2 2 63 63 VAL HG22 H 1 1.058 0.002 . 2 . . . . 344 V HG2 . 16813 1 1296 . 2 2 63 63 VAL HG23 H 1 1.058 0.002 . 2 . . . . 344 V HG2 . 16813 1 1297 . 2 2 63 63 VAL CA C 13 58.910 0.051 . 1 . . . . 344 V CA . 16813 1 1298 . 2 2 63 63 VAL CB C 13 36.581 0.033 . 1 . . . . 344 V CB . 16813 1 1299 . 2 2 63 63 VAL CG2 C 13 17.856 0.005 . 2 . . . . 344 V CG2 . 16813 1 1300 . 2 2 63 63 VAL N N 15 109.504 0.000 . 1 . . . . 344 V N . 16813 1 1301 . 2 2 64 64 GLU H H 1 8.827 0.000 . 1 . . . . 345 E H . 16813 1 1302 . 2 2 64 64 GLU HA H 1 4.826 0.003 . 1 . . . . 345 E HA . 16813 1 1303 . 2 2 64 64 GLU HB2 H 1 1.900 0.002 . 2 . . . . 345 E HB2 . 16813 1 1304 . 2 2 64 64 GLU HG2 H 1 2.176 0.000 . 2 . . . . 345 E HG2 . 16813 1 1305 . 2 2 64 64 GLU HG3 H 1 2.095 0.002 . 2 . . . . 345 E HG3 . 16813 1 1306 . 2 2 64 64 GLU CA C 13 53.250 0.017 . 1 . . . . 345 E CA . 16813 1 1307 . 2 2 64 64 GLU CB C 13 32.718 0.062 . 1 . . . . 345 E CB . 16813 1 1308 . 2 2 64 64 GLU CG C 13 35.666 0.041 . 1 . . . . 345 E CG . 16813 1 1309 . 2 2 64 64 GLU N N 15 118.449 0.000 . 1 . . . . 345 E N . 16813 1 1310 . 2 2 65 65 ILE H H 1 9.102 0.000 . 1 . . . . 346 I H . 16813 1 1311 . 2 2 65 65 ILE HA H 1 3.592 0.002 . 1 . . . . 346 I HA . 16813 1 1312 . 2 2 65 65 ILE HB H 1 1.944 0.002 . 1 . . . . 346 I HB . 16813 1 1313 . 2 2 65 65 ILE HD11 H 1 0.697 0.002 . 1 . . . . 346 I HD1 . 16813 1 1314 . 2 2 65 65 ILE HD12 H 1 0.697 0.002 . 1 . . . . 346 I HD1 . 16813 1 1315 . 2 2 65 65 ILE HD13 H 1 0.697 0.002 . 1 . . . . 346 I HD1 . 16813 1 1316 . 2 2 65 65 ILE HG12 H 1 1.530 0.001 . 2 . . . . 346 I HG12 . 16813 1 1317 . 2 2 65 65 ILE HG13 H 1 1.278 0.003 . 2 . . . . 346 I HG13 . 16813 1 1318 . 2 2 65 65 ILE HG21 H 1 0.749 0.003 . 1 . . . . 346 I HG2 . 16813 1 1319 . 2 2 65 65 ILE HG22 H 1 0.749 0.003 . 1 . . . . 346 I HG2 . 16813 1 1320 . 2 2 65 65 ILE HG23 H 1 0.749 0.003 . 1 . . . . 346 I HG2 . 16813 1 1321 . 2 2 65 65 ILE CA C 13 62.277 0.060 . 1 . . . . 346 I CA . 16813 1 1322 . 2 2 65 65 ILE CB C 13 36.803 0.035 . 1 . . . . 346 I CB . 16813 1 1323 . 2 2 65 65 ILE CD1 C 13 11.465 0.023 . 1 . . . . 346 I CD1 . 16813 1 1324 . 2 2 65 65 ILE CG2 C 13 17.052 0.010 . 1 . . . . 346 I CG2 . 16813 1 1325 . 2 2 65 65 ILE N N 15 126.993 0.000 . 1 . . . . 346 I N . 16813 1 1326 . 2 2 66 66 LEU H H 1 8.169 0.000 . 1 . . . . 347 L H . 16813 1 1327 . 2 2 66 66 LEU HA H 1 4.542 0.002 . 1 . . . . 347 L HA . 16813 1 1328 . 2 2 66 66 LEU HB2 H 1 2.032 0.001 . 2 . . . . 347 L HB2 . 16813 1 1329 . 2 2 66 66 LEU HB3 H 1 1.396 0.007 . 2 . . . . 347 L HB3 . 16813 1 1330 . 2 2 66 66 LEU HD11 H 1 0.784 0.004 . 2 . . . . 347 L HD1 . 16813 1 1331 . 2 2 66 66 LEU HD12 H 1 0.784 0.004 . 2 . . . . 347 L HD1 . 16813 1 1332 . 2 2 66 66 LEU HD13 H 1 0.784 0.004 . 2 . . . . 347 L HD1 . 16813 1 1333 . 2 2 66 66 LEU HG H 1 1.566 0.004 . 1 . . . . 347 L HG . 16813 1 1334 . 2 2 66 66 LEU CA C 13 56.040 0.056 . 1 . . . . 347 L CA . 16813 1 1335 . 2 2 66 66 LEU CB C 13 42.237 0.050 . 1 . . . . 347 L CB . 16813 1 1336 . 2 2 66 66 LEU CD1 C 13 25.795 0.029 . 2 . . . . 347 L CD1 . 16813 1 1337 . 2 2 66 66 LEU CG C 13 27.241 0.045 . 1 . . . . 347 L CG . 16813 1 1338 . 2 2 66 66 LEU N N 15 128.234 0.000 . 1 . . . . 347 L N . 16813 1 1339 . 2 2 67 67 VAL H H 1 7.605 0.000 . 1 . . . . 348 V H . 16813 1 1340 . 2 2 67 67 VAL HA H 1 4.069 0.001 . 1 . . . . 348 V HA . 16813 1 1341 . 2 2 67 67 VAL HB H 1 2.236 0.001 . 1 . . . . 348 V HB . 16813 1 1342 . 2 2 67 67 VAL HG21 H 1 0.806 0.001 . 2 . . . . 348 V HG2 . 16813 1 1343 . 2 2 67 67 VAL HG22 H 1 0.806 0.001 . 2 . . . . 348 V HG2 . 16813 1 1344 . 2 2 67 67 VAL HG23 H 1 0.806 0.001 . 2 . . . . 348 V HG2 . 16813 1 1345 . 2 2 67 67 VAL CA C 13 62.145 0.033 . 1 . . . . 348 V CA . 16813 1 1346 . 2 2 67 67 VAL CB C 13 34.484 0.030 . 1 . . . . 348 V CB . 16813 1 1347 . 2 2 67 67 VAL CG2 C 13 20.727 0.005 . 2 . . . . 348 V CG2 . 16813 1 1348 . 2 2 67 67 VAL N N 15 120.997 0.000 . 1 . . . . 348 V N . 16813 1 1349 . 2 2 68 68 ALA H H 1 8.326 0.000 . 1 . . . . 349 A H . 16813 1 1350 . 2 2 68 68 ALA HA H 1 4.063 0.001 . 1 . . . . 349 A HA . 16813 1 1351 . 2 2 68 68 ALA HB1 H 1 1.386 0.004 . 1 . . . . 349 A MB . 16813 1 1352 . 2 2 68 68 ALA HB2 H 1 1.386 0.004 . 1 . . . . 349 A MB . 16813 1 1353 . 2 2 68 68 ALA HB3 H 1 1.386 0.004 . 1 . . . . 349 A MB . 16813 1 1354 . 2 2 68 68 ALA CA C 13 52.017 0.052 . 1 . . . . 349 A CA . 16813 1 1355 . 2 2 68 68 ALA CB C 13 19.627 0.012 . 1 . . . . 349 A CB . 16813 1 1356 . 2 2 68 68 ALA N N 15 127.179 0.000 . 1 . . . . 349 A N . 16813 1 1357 . 2 2 69 69 LEU H H 1 8.064 0.000 . 1 . . . . 350 L H . 16813 1 1358 . 2 2 69 69 LEU HA H 1 4.271 0.003 . 1 . . . . 350 L HA . 16813 1 1359 . 2 2 69 69 LEU HB2 H 1 1.648 0.000 . 2 . . . . 350 L HB2 . 16813 1 1360 . 2 2 69 69 LEU HB3 H 1 1.594 0.003 . 2 . . . . 350 L HB3 . 16813 1 1361 . 2 2 69 69 LEU HD11 H 1 0.784 0.000 . 2 . . . . 350 L HD1 . 16813 1 1362 . 2 2 69 69 LEU HD12 H 1 0.784 0.000 . 2 . . . . 350 L HD1 . 16813 1 1363 . 2 2 69 69 LEU HD13 H 1 0.784 0.000 . 2 . . . . 350 L HD1 . 16813 1 1364 . 2 2 69 69 LEU HD21 H 1 0.935 0.005 . 2 . . . . 350 L HD2 . 16813 1 1365 . 2 2 69 69 LEU HD22 H 1 0.935 0.005 . 2 . . . . 350 L HD2 . 16813 1 1366 . 2 2 69 69 LEU HD23 H 1 0.935 0.005 . 2 . . . . 350 L HD2 . 16813 1 1367 . 2 2 69 69 LEU HG H 1 2.022 0.000 . 1 . . . . 350 L HG . 16813 1 1368 . 2 2 69 69 LEU CA C 13 53.688 0.046 . 1 . . . . 350 L CA . 16813 1 1369 . 2 2 69 69 LEU CB C 13 41.868 0.040 . 1 . . . . 350 L CB . 16813 1 1370 . 2 2 69 69 LEU N N 15 119.661 0.000 . 1 . . . . 350 L N . 16813 1 1371 . 2 2 70 70 PRO HA H 1 4.432 0.001 . 1 . . . . 351 P HA . 16813 1 1372 . 2 2 70 70 PRO HB2 H 1 2.262 0.000 . 2 . . . . 351 P HB2 . 16813 1 1373 . 2 2 70 70 PRO HB3 H 1 1.963 0.000 . 2 . . . . 351 P HB3 . 16813 1 1374 . 2 2 70 70 PRO HD2 H 1 3.806 0.002 . 2 . . . . 351 P HD2 . 16813 1 1375 . 2 2 70 70 PRO HD3 H 1 3.677 0.003 . 2 . . . . 351 P HD3 . 16813 1 1376 . 2 2 70 70 PRO HG2 H 1 2.040 0.000 . 2 . . . . 351 P HG2 . 16813 1 1377 . 2 2 70 70 PRO CA C 13 63.413 0.048 . 1 . . . . 351 P CA . 16813 1 1378 . 2 2 70 70 PRO CB C 13 31.886 0.013 . 1 . . . . 351 P CB . 16813 1 1379 . 2 2 70 70 PRO CD C 13 50.629 0.060 . 1 . . . . 351 P CD . 16813 1 1380 . 2 2 71 71 HIS H H 1 7.990 0.000 . 1 . . . . 352 H H . 16813 1 1381 . 2 2 71 71 HIS HA H 1 4.467 0.002 . 1 . . . . 352 H HA . 16813 1 1382 . 2 2 71 71 HIS HB2 H 1 3.120 0.000 . 2 . . . . 352 H HB2 . 16813 1 1383 . 2 2 71 71 HIS HB3 H 1 3.205 0.000 . 2 . . . . 352 H HB3 . 16813 1 1384 . 2 2 71 71 HIS HD2 H 1 8.306 0.000 . 1 . . . . 352 H HD2 . 16813 1 1385 . 2 2 71 71 HIS HE1 H 1 8.406 0.000 . 1 . . . . 352 H HE1 . 16813 1 1386 . 2 2 71 71 HIS CA C 13 57.098 0.048 . 1 . . . . 352 H CA . 16813 1 1387 . 2 2 71 71 HIS CD2 C 13 137.338 0.000 . 1 . . . . 352 H CD2 . 16813 1 1388 . 2 2 71 71 HIS CE1 C 13 136.450 0.000 . 1 . . . . 352 H CE1 . 16813 1 1389 . 2 2 71 71 HIS N N 15 123.633 0.000 . 1 . . . . 352 H N . 16813 1 stop_ save_