data_17373 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17373 _Entry.Title ; PDZ2 from human SAP97 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-12-21 _Entry.Accession_date 2010-12-21 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Celestine Chi . . . 17373 2 Anders Bach . . . 17373 3 Ake Engstrom . . . 17373 4 Kristian Stromgaard . . . 17373 5 Patrik Lundstrom . . . 17373 6 Neil Ferguson . . . 17373 7 Per Jemth . . . 17373 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Jemth group, Uppsala University' . 17373 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17373 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 277 17373 '15N chemical shifts' 90 17373 '1H chemical shifts' 90 17373 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 3 . . 2011-02-01 2010-12-21 update BMRB 'update entry citation' 17373 2 . . 2011-01-18 2010-12-21 update BMRB 'update entry citation' 17373 1 . . 2011-01-14 2010-12-21 original author 'original release' 17373 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17373 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21113079 _Citation.Full_citation . _Citation.Title 'Biophysical Characterization of the Complex between Human Papillomavirus E6 Protein and Synapse-associated Protein 97.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 286 _Citation.Journal_issue 5 _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 3597 _Citation.Page_last 3606 _Citation.Year 2011 _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 Celestine Chi . N. . 17373 1 2 Anders Bach . . . 17373 1 3 Ake Engstrom . . . 17373 1 4 Kristian Strmgaard . . . 17373 1 5 Patrik Lundstrom . . . 17373 1 6 Neil Ferguson . . . 17373 1 7 Per Jemth . . . 17373 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17373 _Assembly.ID 1 _Assembly.Name 'pdz domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 10250 _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 'pdz domain' 1 $SAP97_PDZ2_polypeptide A . yes native no no . . . 17373 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SAP97_PDZ2_polypeptide _Entity.Sf_category entity _Entity.Sf_framecode SAP97_PDZ2_polypeptide _Entity.Entry_ID 17373 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SAP97_PDZ2_polypeptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MHHHHHLVPRGSKPVSEKIM EIKLIKGPKGLGFSIAGGVG NQHIPGDNSIYVTKIIEGGA AHKDGKLQIGDKLLAVNNVA LEEVTHEEAVTALKNTSDFV YLKVAKPTS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 109 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation C378A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11678 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15209 . Disks_large_homolog_1 . . . . . 81.65 97 98.88 98.88 1.73e-53 . . . . 17373 1 2 no BMRB 17942 . hDlg . . . . . 81.65 97 98.88 98.88 1.73e-53 . . . . 17373 1 3 no PDB 2AWU . "Synapse Associated Protein 97 Pdz2 Domain Variant C378g" . . . . . 85.32 105 97.85 98.92 1.89e-55 . . . . 17373 1 4 no PDB 2AWX . "Synapse Associated Protein 97 Pdz2 Domain Variant C378s" . . . . . 85.32 105 97.85 100.00 8.65e-56 . . . . 17373 1 5 no PDB 2G2L . "Crystal Structure Of The Second Pdz Domain Of Sap97 In Complex With A Glur-A C-Terminal Peptide" . . . . . 85.32 105 97.85 98.92 1.07e-55 . . . . 17373 1 6 no PDB 2I0L . "X-Ray Crystal Structure Of Sap97 Pdz2 Bound To The C- Terminal Peptide Of Hpv18 E6" . . . . . 76.15 84 97.59 98.80 1.43e-48 . . . . 17373 1 7 no PDB 2M3M . "Solution Structure Of A Complex Consisting Of Hdlg/sap-97 Residues 318-406 And Hpv51 Oncoprotein E6 Residues 141-151" . . . . . 81.65 97 98.88 98.88 1.73e-53 . . . . 17373 1 8 no PDB 2OQS . "Structure Of The HdlgSAP97 PDZ2 IN COMPLEX WITH HPV-18 Papillomavirus E6 Peptide" . . . . . 81.65 97 98.88 98.88 1.73e-53 . . . . 17373 1 9 no PDB 2X7Z . "Crystal Structure Of The Sap97 Pdz2 I342w C378a Mutant Protein Domain" . . . . . 90.83 99 98.99 98.99 6.32e-61 . . . . 17373 1 10 no PDB 4G69 . "Structure Of The Human Discs Large 1 Pdz2 - Adenomatous Polyposis Coli Cytoskeletal Polarity Complex" . . . . . 88.99 100 98.97 98.97 8.62e-60 . . . . 17373 1 11 no PDB 4OAJ . "Crystal Structure Of The Complex Between Sap97 Pdz2 And 5ht2a Receptor Peptide" . . . . . 82.57 92 97.78 98.89 5.09e-54 . . . . 17373 1 12 no REF XP_012432549 . "PREDICTED: disks large homolog 1-like, partial [Taeniopygia guttata]" . . . . . 72.48 93 97.47 98.73 1.04e-45 . . . . 17373 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 1 299 MET . 17373 1 2 300 HIS . 17373 1 3 301 HIS . 17373 1 4 302 HIS . 17373 1 5 303 HIS . 17373 1 6 304 HIS . 17373 1 7 305 LEU . 17373 1 8 306 VAL . 17373 1 9 307 PRO . 17373 1 10 308 ARG . 17373 1 11 309 GLY . 17373 1 12 310 SER . 17373 1 13 311 LYS . 17373 1 14 312 PRO . 17373 1 15 313 VAL . 17373 1 16 314 SER . 17373 1 17 315 GLU . 17373 1 18 316 LYS . 17373 1 19 317 ILE . 17373 1 20 318 MET . 17373 1 21 319 GLU . 17373 1 22 320 ILE . 17373 1 23 321 LYS . 17373 1 24 322 LEU . 17373 1 25 323 ILE . 17373 1 26 324 LYS . 17373 1 27 325 GLY . 17373 1 28 326 PRO . 17373 1 29 327 LYS . 17373 1 30 328 GLY . 17373 1 31 329 LEU . 17373 1 32 330 GLY . 17373 1 33 331 PHE . 17373 1 34 332 SER . 17373 1 35 333 ILE . 17373 1 36 334 ALA . 17373 1 37 335 GLY . 17373 1 38 336 GLY . 17373 1 39 337 VAL . 17373 1 40 338 GLY . 17373 1 41 339 ASN . 17373 1 42 340 GLN . 17373 1 43 341 HIS . 17373 1 44 342 ILE . 17373 1 45 343 PRO . 17373 1 46 344 GLY . 17373 1 47 345 ASP . 17373 1 48 346 ASN . 17373 1 49 347 SER . 17373 1 50 348 ILE . 17373 1 51 349 TYR . 17373 1 52 350 VAL . 17373 1 53 351 THR . 17373 1 54 352 LYS . 17373 1 55 353 ILE . 17373 1 56 354 ILE . 17373 1 57 355 GLU . 17373 1 58 356 GLY . 17373 1 59 357 GLY . 17373 1 60 358 ALA . 17373 1 61 359 ALA . 17373 1 62 360 HIS . 17373 1 63 361 LYS . 17373 1 64 362 ASP . 17373 1 65 363 GLY . 17373 1 66 364 LYS . 17373 1 67 365 LEU . 17373 1 68 366 GLN . 17373 1 69 367 ILE . 17373 1 70 368 GLY . 17373 1 71 369 ASP . 17373 1 72 370 LYS . 17373 1 73 371 LEU . 17373 1 74 372 LEU . 17373 1 75 373 ALA . 17373 1 76 374 VAL . 17373 1 77 375 ASN . 17373 1 78 376 ASN . 17373 1 79 377 VAL . 17373 1 80 378 ALA . 17373 1 81 379 LEU . 17373 1 82 380 GLU . 17373 1 83 381 GLU . 17373 1 84 382 VAL . 17373 1 85 383 THR . 17373 1 86 384 HIS . 17373 1 87 385 GLU . 17373 1 88 386 GLU . 17373 1 89 387 ALA . 17373 1 90 388 VAL . 17373 1 91 389 THR . 17373 1 92 390 ALA . 17373 1 93 391 LEU . 17373 1 94 392 LYS . 17373 1 95 393 ASN . 17373 1 96 394 THR . 17373 1 97 395 SER . 17373 1 98 396 ASP . 17373 1 99 397 PHE . 17373 1 100 398 VAL . 17373 1 101 399 TYR . 17373 1 102 400 LEU . 17373 1 103 401 LYS . 17373 1 104 402 VAL . 17373 1 105 403 ALA . 17373 1 106 404 LYS . 17373 1 107 405 PRO . 17373 1 108 406 THR . 17373 1 109 407 SER . 17373 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 17373 1 . HIS 2 2 17373 1 . HIS 3 3 17373 1 . HIS 4 4 17373 1 . HIS 5 5 17373 1 . HIS 6 6 17373 1 . LEU 7 7 17373 1 . VAL 8 8 17373 1 . PRO 9 9 17373 1 . ARG 10 10 17373 1 . GLY 11 11 17373 1 . SER 12 12 17373 1 . LYS 13 13 17373 1 . PRO 14 14 17373 1 . VAL 15 15 17373 1 . SER 16 16 17373 1 . GLU 17 17 17373 1 . LYS 18 18 17373 1 . ILE 19 19 17373 1 . MET 20 20 17373 1 . GLU 21 21 17373 1 . ILE 22 22 17373 1 . LYS 23 23 17373 1 . LEU 24 24 17373 1 . ILE 25 25 17373 1 . LYS 26 26 17373 1 . GLY 27 27 17373 1 . PRO 28 28 17373 1 . LYS 29 29 17373 1 . GLY 30 30 17373 1 . LEU 31 31 17373 1 . GLY 32 32 17373 1 . PHE 33 33 17373 1 . SER 34 34 17373 1 . ILE 35 35 17373 1 . ALA 36 36 17373 1 . GLY 37 37 17373 1 . GLY 38 38 17373 1 . VAL 39 39 17373 1 . GLY 40 40 17373 1 . ASN 41 41 17373 1 . GLN 42 42 17373 1 . HIS 43 43 17373 1 . ILE 44 44 17373 1 . PRO 45 45 17373 1 . GLY 46 46 17373 1 . ASP 47 47 17373 1 . ASN 48 48 17373 1 . SER 49 49 17373 1 . ILE 50 50 17373 1 . TYR 51 51 17373 1 . VAL 52 52 17373 1 . THR 53 53 17373 1 . LYS 54 54 17373 1 . ILE 55 55 17373 1 . ILE 56 56 17373 1 . GLU 57 57 17373 1 . GLY 58 58 17373 1 . GLY 59 59 17373 1 . ALA 60 60 17373 1 . ALA 61 61 17373 1 . HIS 62 62 17373 1 . LYS 63 63 17373 1 . ASP 64 64 17373 1 . GLY 65 65 17373 1 . LYS 66 66 17373 1 . LEU 67 67 17373 1 . GLN 68 68 17373 1 . ILE 69 69 17373 1 . GLY 70 70 17373 1 . ASP 71 71 17373 1 . LYS 72 72 17373 1 . LEU 73 73 17373 1 . LEU 74 74 17373 1 . ALA 75 75 17373 1 . VAL 76 76 17373 1 . ASN 77 77 17373 1 . ASN 78 78 17373 1 . VAL 79 79 17373 1 . ALA 80 80 17373 1 . LEU 81 81 17373 1 . GLU 82 82 17373 1 . GLU 83 83 17373 1 . VAL 84 84 17373 1 . THR 85 85 17373 1 . HIS 86 86 17373 1 . GLU 87 87 17373 1 . GLU 88 88 17373 1 . ALA 89 89 17373 1 . VAL 90 90 17373 1 . THR 91 91 17373 1 . ALA 92 92 17373 1 . LEU 93 93 17373 1 . LYS 94 94 17373 1 . ASN 95 95 17373 1 . THR 96 96 17373 1 . SER 97 97 17373 1 . ASP 98 98 17373 1 . PHE 99 99 17373 1 . VAL 100 100 17373 1 . TYR 101 101 17373 1 . LEU 102 102 17373 1 . LYS 103 103 17373 1 . VAL 104 104 17373 1 . ALA 105 105 17373 1 . LYS 106 106 17373 1 . PRO 107 107 17373 1 . THR 108 108 17373 1 . SER 109 109 17373 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17373 _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 $SAP97_PDZ2_polypeptide . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17373 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 17373 _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 $SAP97_PDZ2_polypeptide . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pRSET . . . . . . 17373 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17373 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SAP97 PDZ2 polypeptide' '[U-100% 15N]' . . 1 $SAP97_PDZ2_polypeptide . . 0.7 . . mM . . . . 17373 1 2 H2O 'natural abundance' . . 1 $SAP97_PDZ2_polypeptide . . 90 . . % . . . . 17373 1 3 D2O 'natural abundance' . . 1 $SAP97_PDZ2_polypeptide . . 10 . . % . . . . 17373 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17373 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 17373 1 pH 6.9 . pH 17373 1 pressure 1 . atm 17373 1 temperature 273 . K 17373 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17373 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17373 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17373 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17373 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17373 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17373 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 800 . . . 17373 1 2 spectrometer_2 Varian INOVA . 600 . . . 17373 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 17373 _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 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17373 1 2 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17373 1 3 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17373 1 4 HN(CA)CO no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17373 1 5 '3D 1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17373 1 6 '3D 1H-15N TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17373 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 17373 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRPipe _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 17373 _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 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 17373 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 17373 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 17373 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 17373 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D CBCA(CO)NH' . . . 17373 1 2 '3D HNCACB' . . . 17373 1 3 '3D HNCO' . . . 17373 1 4 HN(CA)CO . . . 17373 1 5 '3D 1H-15N NOESY' . . . 17373 1 6 '3D 1H-15N TOCSY' . . . 17373 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 13 13 LYS H H 1 8.254 0.00 . 1 . . . . 311 LYS H . 17373 1 2 . 1 1 13 13 LYS C C 13 174.446 0.00 . 1 . . . . 311 LYS C . 17373 1 3 . 1 1 13 13 LYS CA C 13 54.327 0.00 . 1 . . . . 311 LYS CA . 17373 1 4 . 1 1 13 13 LYS CB C 13 32.761 0.00 . 1 . . . . 311 LYS CB . 17373 1 5 . 1 1 13 13 LYS N N 15 123.894 0.03 . 1 . . . . 311 LYS N . 17373 1 6 . 1 1 15 15 VAL C C 13 176.197 0.00 . 1 . . . . 313 VAL C . 17373 1 7 . 1 1 15 15 VAL CA C 13 62.237 0.04 . 1 . . . . 313 VAL CA . 17373 1 8 . 1 1 15 15 VAL CB C 13 32.977 0.02 . 1 . . . . 313 VAL CB . 17373 1 9 . 1 1 16 16 SER H H 1 8.337 0.00 . 1 . . . . 314 SER H . 17373 1 10 . 1 1 16 16 SER C C 13 174.026 0.01 . 1 . . . . 314 SER C . 17373 1 11 . 1 1 16 16 SER CA C 13 58.121 0.01 . 1 . . . . 314 SER CA . 17373 1 12 . 1 1 16 16 SER CB C 13 63.988 0.03 . 1 . . . . 314 SER CB . 17373 1 13 . 1 1 16 16 SER N N 15 119.267 0.01 . 1 . . . . 314 SER N . 17373 1 14 . 1 1 17 17 GLU H H 1 8.259 0.00 . 1 . . . . 315 GLU H . 17373 1 15 . 1 1 17 17 GLU C C 13 175.447 0.00 . 1 . . . . 315 GLU C . 17373 1 16 . 1 1 17 17 GLU CA C 13 55.989 0.01 . 1 . . . . 315 GLU CA . 17373 1 17 . 1 1 17 17 GLU CB C 13 31.754 0.02 . 1 . . . . 315 GLU CB . 17373 1 18 . 1 1 17 17 GLU N N 15 122.218 0.04 . 1 . . . . 315 GLU N . 17373 1 19 . 1 1 18 18 LYS H H 1 8.688 0.00 . 1 . . . . 316 LYS H . 17373 1 20 . 1 1 18 18 LYS C C 13 174.913 0.00 . 1 . . . . 316 LYS C . 17373 1 21 . 1 1 18 18 LYS CA C 13 55.628 0.03 . 1 . . . . 316 LYS CA . 17373 1 22 . 1 1 18 18 LYS CB C 13 33.826 0.01 . 1 . . . . 316 LYS CB . 17373 1 23 . 1 1 18 18 LYS N N 15 123.379 0.02 . 1 . . . . 316 LYS N . 17373 1 24 . 1 1 19 19 ILE H H 1 8.240 0.00 . 1 . . . . 317 ILE H . 17373 1 25 . 1 1 19 19 ILE C C 13 176.230 0.01 . 1 . . . . 317 ILE C . 17373 1 26 . 1 1 19 19 ILE CA C 13 59.567 0.02 . 1 . . . . 317 ILE CA . 17373 1 27 . 1 1 19 19 ILE CB C 13 38.663 0.00 . 1 . . . . 317 ILE CB . 17373 1 28 . 1 1 19 19 ILE N N 15 124.796 0.01 . 1 . . . . 317 ILE N . 17373 1 29 . 1 1 20 20 MET H H 1 9.209 0.00 . 1 . . . . 318 MET H . 17373 1 30 . 1 1 20 20 MET C C 13 173.433 0.00 . 1 . . . . 318 MET C . 17373 1 31 . 1 1 20 20 MET CA C 13 54.381 0.02 . 1 . . . . 318 MET CA . 17373 1 32 . 1 1 20 20 MET CB C 13 36.883 0.01 . 1 . . . . 318 MET CB . 17373 1 33 . 1 1 20 20 MET N N 15 125.850 0.03 . 1 . . . . 318 MET N . 17373 1 34 . 1 1 21 21 GLU H H 1 8.536 0.00 . 1 . . . . 319 GLU H . 17373 1 35 . 1 1 21 21 GLU C C 13 175.655 0.01 . 1 . . . . 319 GLU C . 17373 1 36 . 1 1 21 21 GLU CA C 13 55.050 0.03 . 1 . . . . 319 GLU CA . 17373 1 37 . 1 1 21 21 GLU CB C 13 31.940 0.03 . 1 . . . . 319 GLU CB . 17373 1 38 . 1 1 21 21 GLU N N 15 123.067 0.01 . 1 . . . . 319 GLU N . 17373 1 39 . 1 1 22 22 ILE H H 1 9.060 0.00 . 1 . . . . 320 ILE H . 17373 1 40 . 1 1 22 22 ILE C C 13 173.648 0.01 . 1 . . . . 320 ILE C . 17373 1 41 . 1 1 22 22 ILE CA C 13 60.558 0.06 . 1 . . . . 320 ILE CA . 17373 1 42 . 1 1 22 22 ILE CB C 13 42.190 0.03 . 1 . . . . 320 ILE CB . 17373 1 43 . 1 1 22 22 ILE N N 15 125.824 0.02 . 1 . . . . 320 ILE N . 17373 1 44 . 1 1 23 23 LYS H H 1 8.516 0.00 . 1 . . . . 321 LYS H . 17373 1 45 . 1 1 23 23 LYS C C 13 175.194 0.00 . 1 . . . . 321 LYS C . 17373 1 46 . 1 1 23 23 LYS CA C 13 54.774 0.02 . 1 . . . . 321 LYS CA . 17373 1 47 . 1 1 23 23 LYS CB C 13 33.836 0.02 . 1 . . . . 321 LYS CB . 17373 1 48 . 1 1 23 23 LYS N N 15 128.521 0.02 . 1 . . . . 321 LYS N . 17373 1 49 . 1 1 24 24 LEU H H 1 8.996 0.00 . 1 . . . . 322 LEU H . 17373 1 50 . 1 1 24 24 LEU C C 13 174.914 0.01 . 1 . . . . 322 LEU C . 17373 1 51 . 1 1 24 24 LEU CA C 13 52.905 0.02 . 1 . . . . 322 LEU CA . 17373 1 52 . 1 1 24 24 LEU CB C 13 45.992 0.06 . 1 . . . . 322 LEU CB . 17373 1 53 . 1 1 24 24 LEU N N 15 125.109 0.02 . 1 . . . . 322 LEU N . 17373 1 54 . 1 1 25 25 ILE H H 1 8.268 0.00 . 1 . . . . 323 ILE H . 17373 1 55 . 1 1 25 25 ILE C C 13 175.971 0.01 . 1 . . . . 323 ILE C . 17373 1 56 . 1 1 25 25 ILE CA C 13 59.716 0.05 . 1 . . . . 323 ILE CA . 17373 1 57 . 1 1 25 25 ILE CB C 13 38.583 0.02 . 1 . . . . 323 ILE CB . 17373 1 58 . 1 1 25 25 ILE N N 15 122.047 0.01 . 1 . . . . 323 ILE N . 17373 1 59 . 1 1 26 26 LYS H H 1 8.694 0.00 . 1 . . . . 324 LYS H . 17373 1 60 . 1 1 26 26 LYS C C 13 176.059 0.01 . 1 . . . . 324 LYS C . 17373 1 61 . 1 1 26 26 LYS CA C 13 58.276 0.02 . 1 . . . . 324 LYS CA . 17373 1 62 . 1 1 26 26 LYS CB C 13 33.525 0.01 . 1 . . . . 324 LYS CB . 17373 1 63 . 1 1 26 26 LYS N N 15 127.328 0.02 . 1 . . . . 324 LYS N . 17373 1 64 . 1 1 27 27 GLY H H 1 7.528 0.00 . 1 . . . . 325 GLY H . 17373 1 65 . 1 1 27 27 GLY C C 13 173.687 0.00 . 1 . . . . 325 GLY C . 17373 1 66 . 1 1 27 27 GLY CA C 13 44.364 0.00 . 1 . . . . 325 GLY CA . 17373 1 67 . 1 1 27 27 GLY N N 15 112.105 0.03 . 1 . . . . 325 GLY N . 17373 1 68 . 1 1 28 28 PRO C C 13 176.825 0.00 . 1 . . . . 326 PRO C . 17373 1 69 . 1 1 28 28 PRO CA C 13 63.116 0.00 . 1 . . . . 326 PRO CA . 17373 1 70 . 1 1 28 28 PRO CB C 13 32.083 0.00 . 1 . . . . 326 PRO CB . 17373 1 71 . 1 1 29 29 LYS H H 1 8.211 0.00 . 1 . . . . 327 LYS H . 17373 1 72 . 1 1 29 29 LYS C C 13 176.853 0.01 . 1 . . . . 327 LYS C . 17373 1 73 . 1 1 29 29 LYS CA C 13 55.459 0.00 . 1 . . . . 327 LYS CA . 17373 1 74 . 1 1 29 29 LYS CB C 13 32.031 0.01 . 1 . . . . 327 LYS CB . 17373 1 75 . 1 1 29 29 LYS N N 15 120.241 0.01 . 1 . . . . 327 LYS N . 17373 1 76 . 1 1 30 30 GLY H H 1 7.983 0.00 . 1 . . . . 328 GLY H . 17373 1 77 . 1 1 30 30 GLY C C 13 175.360 0.00 . 1 . . . . 328 GLY C . 17373 1 78 . 1 1 30 30 GLY CA C 13 44.959 0.00 . 1 . . . . 328 GLY CA . 17373 1 79 . 1 1 30 30 GLY N N 15 106.988 0.01 . 1 . . . . 328 GLY N . 17373 1 80 . 1 1 31 31 LEU C C 13 178.174 0.01 . 1 . . . . 329 LEU C . 17373 1 81 . 1 1 31 31 LEU CA C 13 56.873 0.02 . 1 . . . . 329 LEU CA . 17373 1 82 . 1 1 31 31 LEU CB C 13 42.620 0.00 . 1 . . . . 329 LEU CB . 17373 1 83 . 1 1 32 32 GLY H H 1 8.635 0.00 . 1 . . . . 330 GLY H . 17373 1 84 . 1 1 32 32 GLY C C 13 175.858 0.01 . 1 . . . . 330 GLY C . 17373 1 85 . 1 1 32 32 GLY CA C 13 47.238 0.01 . 1 . . . . 330 GLY CA . 17373 1 86 . 1 1 32 32 GLY N N 15 104.290 0.02 . 1 . . . . 330 GLY N . 17373 1 87 . 1 1 33 33 PHE H H 1 7.461 0.00 . 1 . . . . 331 PHE H . 17373 1 88 . 1 1 33 33 PHE C C 13 172.639 0.00 . 1 . . . . 331 PHE C . 17373 1 89 . 1 1 33 33 PHE CA C 13 56.822 0.00 . 1 . . . . 331 PHE CA . 17373 1 90 . 1 1 33 33 PHE CB C 13 41.239 0.03 . 1 . . . . 331 PHE CB . 17373 1 91 . 1 1 33 33 PHE N N 15 115.457 0.02 . 1 . . . . 331 PHE N . 17373 1 92 . 1 1 34 34 SER H H 1 8.651 0.00 . 1 . . . . 332 SER H . 17373 1 93 . 1 1 34 34 SER C C 13 173.653 0.01 . 1 . . . . 332 SER C . 17373 1 94 . 1 1 34 34 SER CA C 13 56.859 0.02 . 1 . . . . 332 SER CA . 17373 1 95 . 1 1 34 34 SER CB C 13 65.240 0.02 . 1 . . . . 332 SER CB . 17373 1 96 . 1 1 34 34 SER N N 15 116.238 0.02 . 1 . . . . 332 SER N . 17373 1 97 . 1 1 35 35 ILE H H 1 8.511 0.00 . 1 . . . . 333 ILE H . 17373 1 98 . 1 1 35 35 ILE C C 13 175.452 0.01 . 1 . . . . 333 ILE C . 17373 1 99 . 1 1 35 35 ILE CA C 13 58.689 0.01 . 1 . . . . 333 ILE CA . 17373 1 100 . 1 1 35 35 ILE CB C 13 43.371 0.01 . 1 . . . . 333 ILE CB . 17373 1 101 . 1 1 35 35 ILE N N 15 114.132 0.03 . 1 . . . . 333 ILE N . 17373 1 102 . 1 1 36 36 ALA H H 1 9.164 0.00 . 1 . . . . 334 ALA H . 17373 1 103 . 1 1 36 36 ALA C C 13 175.740 0.00 . 1 . . . . 334 ALA C . 17373 1 104 . 1 1 36 36 ALA CA C 13 51.223 0.01 . 1 . . . . 334 ALA CA . 17373 1 105 . 1 1 36 36 ALA CB C 13 24.595 0.04 . 1 . . . . 334 ALA CB . 17373 1 106 . 1 1 36 36 ALA N N 15 122.951 0.01 . 1 . . . . 334 ALA N . 17373 1 107 . 1 1 37 37 GLY H H 1 8.473 0.00 . 1 . . . . 335 GLY H . 17373 1 108 . 1 1 37 37 GLY C C 13 174.111 0.01 . 1 . . . . 335 GLY C . 17373 1 109 . 1 1 37 37 GLY CA C 13 44.505 0.07 . 1 . . . . 335 GLY CA . 17373 1 110 . 1 1 37 37 GLY N N 15 106.701 0.02 . 1 . . . . 335 GLY N . 17373 1 111 . 1 1 38 38 GLY H H 1 6.490 0.00 . 1 . . . . 336 GLY H . 17373 1 112 . 1 1 38 38 GLY C C 13 174.698 0.00 . 1 . . . . 336 GLY C . 17373 1 113 . 1 1 38 38 GLY CA C 13 43.491 0.01 . 1 . . . . 336 GLY CA . 17373 1 114 . 1 1 38 38 GLY N N 15 105.977 0.01 . 1 . . . . 336 GLY N . 17373 1 115 . 1 1 39 39 VAL H H 1 8.569 0.00 . 1 . . . . 337 VAL H . 17373 1 116 . 1 1 39 39 VAL C C 13 178.943 0.00 . 1 . . . . 337 VAL C . 17373 1 117 . 1 1 39 39 VAL CA C 13 64.494 0.04 . 1 . . . . 337 VAL CA . 17373 1 118 . 1 1 39 39 VAL CB C 13 31.962 0.01 . 1 . . . . 337 VAL CB . 17373 1 119 . 1 1 39 39 VAL N N 15 119.958 0.03 . 1 . . . . 337 VAL N . 17373 1 120 . 1 1 40 40 GLY H H 1 9.277 0.00 . 1 . . . . 338 GLY H . 17373 1 121 . 1 1 40 40 GLY C C 13 173.774 0.01 . 1 . . . . 338 GLY C . 17373 1 122 . 1 1 40 40 GLY CA C 13 45.370 0.03 . 1 . . . . 338 GLY CA . 17373 1 123 . 1 1 40 40 GLY N N 15 117.851 0.03 . 1 . . . . 338 GLY N . 17373 1 124 . 1 1 41 41 ASN H H 1 8.339 0.00 . 1 . . . . 339 ASN H . 17373 1 125 . 1 1 41 41 ASN C C 13 174.335 0.01 . 1 . . . . 339 ASN C . 17373 1 126 . 1 1 41 41 ASN CA C 13 52.683 0.03 . 1 . . . . 339 ASN CA . 17373 1 127 . 1 1 41 41 ASN CB C 13 39.871 0.04 . 1 . . . . 339 ASN CB . 17373 1 128 . 1 1 41 41 ASN N N 15 122.650 0.04 . 1 . . . . 339 ASN N . 17373 1 129 . 1 1 42 42 GLN H H 1 8.297 0.00 . 1 . . . . 340 GLN H . 17373 1 130 . 1 1 42 42 GLN C C 13 178.167 0.00 . 1 . . . . 340 GLN C . 17373 1 131 . 1 1 42 42 GLN CA C 13 58.150 0.01 . 1 . . . . 340 GLN CA . 17373 1 132 . 1 1 42 42 GLN CB C 13 28.225 0.02 . 1 . . . . 340 GLN CB . 17373 1 133 . 1 1 42 42 GLN N N 15 117.711 0.05 . 1 . . . . 340 GLN N . 17373 1 134 . 1 1 43 43 HIS H H 1 10.095 0.00 . 1 . . . . 341 HIS H . 17373 1 135 . 1 1 43 43 HIS C C 13 174.900 0.00 . 1 . . . . 341 HIS C . 17373 1 136 . 1 1 43 43 HIS CA C 13 57.712 0.05 . 1 . . . . 341 HIS CA . 17373 1 137 . 1 1 43 43 HIS CB C 13 32.145 0.03 . 1 . . . . 341 HIS CB . 17373 1 138 . 1 1 43 43 HIS N N 15 125.312 0.01 . 1 . . . . 341 HIS N . 17373 1 139 . 1 1 44 44 ILE H H 1 6.992 0.00 . 1 . . . . 342 ILE H . 17373 1 140 . 1 1 44 44 ILE C C 13 173.401 0.00 . 1 . . . . 342 ILE C . 17373 1 141 . 1 1 44 44 ILE CA C 13 56.841 0.00 . 1 . . . . 342 ILE CA . 17373 1 142 . 1 1 44 44 ILE CB C 13 41.213 0.00 . 1 . . . . 342 ILE CB . 17373 1 143 . 1 1 44 44 ILE N N 15 117.891 0.03 . 1 . . . . 342 ILE N . 17373 1 144 . 1 1 45 45 PRO C C 13 177.937 0.00 . 1 . . . . 343 PRO C . 17373 1 145 . 1 1 45 45 PRO CA C 13 64.302 0.01 . 1 . . . . 343 PRO CA . 17373 1 146 . 1 1 45 45 PRO CB C 13 31.642 0.01 . 1 . . . . 343 PRO CB . 17373 1 147 . 1 1 46 46 GLY H H 1 8.310 0.00 . 1 . . . . 344 GLY H . 17373 1 148 . 1 1 46 46 GLY C C 13 172.878 0.01 . 1 . . . . 344 GLY C . 17373 1 149 . 1 1 46 46 GLY CA C 13 45.605 0.05 . 1 . . . . 344 GLY CA . 17373 1 150 . 1 1 46 46 GLY N N 15 112.001 0.01 . 1 . . . . 344 GLY N . 17373 1 151 . 1 1 47 47 ASP H H 1 8.158 0.00 . 1 . . . . 345 ASP H . 17373 1 152 . 1 1 47 47 ASP C C 13 176.370 0.01 . 1 . . . . 345 ASP C . 17373 1 153 . 1 1 47 47 ASP CA C 13 52.554 0.01 . 1 . . . . 345 ASP CA . 17373 1 154 . 1 1 47 47 ASP CB C 13 43.793 0.03 . 1 . . . . 345 ASP CB . 17373 1 155 . 1 1 47 47 ASP N N 15 121.999 0.02 . 1 . . . . 345 ASP N . 17373 1 156 . 1 1 48 48 ASN H H 1 9.292 0.00 . 1 . . . . 346 ASN H . 17373 1 157 . 1 1 48 48 ASN C C 13 176.317 0.19 . 1 . . . . 346 ASN C . 17373 1 158 . 1 1 48 48 ASN CA C 13 53.806 0.05 . 1 . . . . 346 ASN CA . 17373 1 159 . 1 1 48 48 ASN CB C 13 39.171 0.02 . 1 . . . . 346 ASN CB . 17373 1 160 . 1 1 48 48 ASN N N 15 124.822 0.01 . 1 . . . . 346 ASN N . 17373 1 161 . 1 1 49 49 SER H H 1 8.804 0.00 . 1 . . . . 347 SER H . 17373 1 162 . 1 1 49 49 SER C C 13 171.689 0.01 . 1 . . . . 347 SER C . 17373 1 163 . 1 1 49 49 SER CA C 13 60.649 0.05 . 1 . . . . 347 SER CA . 17373 1 164 . 1 1 49 49 SER CB C 13 63.166 0.06 . 1 . . . . 347 SER CB . 17373 1 165 . 1 1 49 49 SER N N 15 116.269 0.01 . 1 . . . . 347 SER N . 17373 1 166 . 1 1 50 50 ILE H H 1 8.915 0.00 . 1 . . . . 348 ILE H . 17373 1 167 . 1 1 50 50 ILE C C 13 175.000 0.01 . 1 . . . . 348 ILE C . 17373 1 168 . 1 1 50 50 ILE CA C 13 57.686 0.05 . 1 . . . . 348 ILE CA . 17373 1 169 . 1 1 50 50 ILE CB C 13 35.402 0.03 . 1 . . . . 348 ILE CB . 17373 1 170 . 1 1 50 50 ILE N N 15 123.246 0.02 . 1 . . . . 348 ILE N . 17373 1 171 . 1 1 51 51 TYR H H 1 8.686 0.00 . 1 . . . . 349 TYR H . 17373 1 172 . 1 1 51 51 TYR C C 13 175.848 0.00 . 1 . . . . 349 TYR C . 17373 1 173 . 1 1 51 51 TYR CA C 13 56.766 0.01 . 1 . . . . 349 TYR CA . 17373 1 174 . 1 1 51 51 TYR CB C 13 43.442 0.01 . 1 . . . . 349 TYR CB . 17373 1 175 . 1 1 51 51 TYR N N 15 123.815 0.04 . 1 . . . . 349 TYR N . 17373 1 176 . 1 1 52 52 VAL H H 1 8.740 0.00 . 1 . . . . 350 VAL H . 17373 1 177 . 1 1 52 52 VAL C C 13 177.762 0.00 . 1 . . . . 350 VAL C . 17373 1 178 . 1 1 52 52 VAL CA C 13 62.973 0.03 . 1 . . . . 350 VAL CA . 17373 1 179 . 1 1 52 52 VAL CB C 13 32.121 0.03 . 1 . . . . 350 VAL CB . 17373 1 180 . 1 1 52 52 VAL N N 15 120.272 0.01 . 1 . . . . 350 VAL N . 17373 1 181 . 1 1 53 53 THR H H 1 8.755 0.00 . 1 . . . . 351 THR H . 17373 1 182 . 1 1 53 53 THR C C 13 174.727 0.01 . 1 . . . . 351 THR C . 17373 1 183 . 1 1 53 53 THR CA C 13 61.902 0.09 . 1 . . . . 351 THR CA . 17373 1 184 . 1 1 53 53 THR CB C 13 69.736 0.06 . 1 . . . . 351 THR CB . 17373 1 185 . 1 1 53 53 THR N N 15 118.023 0.01 . 1 . . . . 351 THR N . 17373 1 186 . 1 1 54 54 LYS H H 1 7.192 0.00 . 1 . . . . 352 LYS H . 17373 1 187 . 1 1 54 54 LYS C C 13 174.408 0.01 . 1 . . . . 352 LYS C . 17373 1 188 . 1 1 54 54 LYS CA C 13 56.889 0.01 . 1 . . . . 352 LYS CA . 17373 1 189 . 1 1 54 54 LYS CB C 13 36.509 0.01 . 1 . . . . 352 LYS CB . 17373 1 190 . 1 1 54 54 LYS N N 15 120.751 0.02 . 1 . . . . 352 LYS N . 17373 1 191 . 1 1 55 55 ILE H H 1 8.508 0.00 . 1 . . . . 353 ILE H . 17373 1 192 . 1 1 55 55 ILE C C 13 175.112 0.01 . 1 . . . . 353 ILE C . 17373 1 193 . 1 1 55 55 ILE CA C 13 60.314 0.01 . 1 . . . . 353 ILE CA . 17373 1 194 . 1 1 55 55 ILE CB C 13 39.496 0.03 . 1 . . . . 353 ILE CB . 17373 1 195 . 1 1 55 55 ILE N N 15 125.070 0.02 . 1 . . . . 353 ILE N . 17373 1 196 . 1 1 56 56 ILE H H 1 7.997 0.00 . 1 . . . . 354 ILE H . 17373 1 197 . 1 1 56 56 ILE C C 13 176.571 0.01 . 1 . . . . 354 ILE C . 17373 1 198 . 1 1 56 56 ILE CA C 13 60.289 0.01 . 1 . . . . 354 ILE CA . 17373 1 199 . 1 1 56 56 ILE CB C 13 38.113 0.04 . 1 . . . . 354 ILE CB . 17373 1 200 . 1 1 56 56 ILE N N 15 126.965 0.02 . 1 . . . . 354 ILE N . 17373 1 201 . 1 1 57 57 GLU H H 1 9.097 0.00 . 1 . . . . 355 GLU H . 17373 1 202 . 1 1 57 57 GLU C C 13 177.290 0.01 . 1 . . . . 355 GLU C . 17373 1 203 . 1 1 57 57 GLU CA C 13 58.314 0.04 . 1 . . . . 355 GLU CA . 17373 1 204 . 1 1 57 57 GLU CB C 13 28.919 0.04 . 1 . . . . 355 GLU CB . 17373 1 205 . 1 1 57 57 GLU N N 15 132.067 0.03 . 1 . . . . 355 GLU N . 17373 1 206 . 1 1 58 58 GLY H H 1 9.289 0.00 . 1 . . . . 356 GLY H . 17373 1 207 . 1 1 58 58 GLY C C 13 174.868 0.02 . 1 . . . . 356 GLY C . 17373 1 208 . 1 1 58 58 GLY CA C 13 45.393 0.04 . 1 . . . . 356 GLY CA . 17373 1 209 . 1 1 58 58 GLY N N 15 115.308 0.01 . 1 . . . . 356 GLY N . 17373 1 210 . 1 1 59 59 GLY H H 1 7.683 0.00 . 1 . . . . 357 GLY H . 17373 1 211 . 1 1 59 59 GLY C C 13 173.536 0.01 . 1 . . . . 357 GLY C . 17373 1 212 . 1 1 59 59 GLY CA C 13 44.674 0.02 . 1 . . . . 357 GLY CA . 17373 1 213 . 1 1 59 59 GLY N N 15 105.709 0.01 . 1 . . . . 357 GLY N . 17373 1 214 . 1 1 60 60 ALA H H 1 8.272 0.00 . 1 . . . . 358 ALA H . 17373 1 215 . 1 1 60 60 ALA C C 13 180.793 0.01 . 1 . . . . 358 ALA C . 17373 1 216 . 1 1 60 60 ALA CA C 13 55.667 0.02 . 1 . . . . 358 ALA CA . 17373 1 217 . 1 1 60 60 ALA CB C 13 19.409 0.02 . 1 . . . . 358 ALA CB . 17373 1 218 . 1 1 60 60 ALA N N 15 119.369 0.04 . 1 . . . . 358 ALA N . 17373 1 219 . 1 1 61 61 ALA H H 1 8.165 0.00 . 1 . . . . 359 ALA H . 17373 1 220 . 1 1 61 61 ALA C C 13 180.908 0.01 . 1 . . . . 359 ALA C . 17373 1 221 . 1 1 61 61 ALA CA C 13 54.796 0.01 . 1 . . . . 359 ALA CA . 17373 1 222 . 1 1 61 61 ALA CB C 13 18.616 0.00 . 1 . . . . 359 ALA CB . 17373 1 223 . 1 1 61 61 ALA N N 15 118.630 0.01 . 1 . . . . 359 ALA N . 17373 1 224 . 1 1 62 62 HIS H H 1 9.462 0.00 . 1 . . . . 360 HIS H . 17373 1 225 . 1 1 62 62 HIS C C 13 177.004 0.01 . 1 . . . . 360 HIS C . 17373 1 226 . 1 1 62 62 HIS CA C 13 59.625 0.02 . 1 . . . . 360 HIS CA . 17373 1 227 . 1 1 62 62 HIS CB C 13 32.651 0.00 . 1 . . . . 360 HIS CB . 17373 1 228 . 1 1 62 62 HIS N N 15 124.441 0.05 . 1 . . . . 360 HIS N . 17373 1 229 . 1 1 63 63 LYS H H 1 8.308 0.00 . 1 . . . . 361 LYS H . 17373 1 230 . 1 1 63 63 LYS C C 13 178.425 0.00 . 1 . . . . 361 LYS C . 17373 1 231 . 1 1 63 63 LYS CA C 13 59.050 0.01 . 1 . . . . 361 LYS CA . 17373 1 232 . 1 1 63 63 LYS CB C 13 32.336 0.07 . 1 . . . . 361 LYS CB . 17373 1 233 . 1 1 63 63 LYS N N 15 118.005 0.05 . 1 . . . . 361 LYS N . 17373 1 234 . 1 1 64 64 ASP H H 1 7.561 0.00 . 1 . . . . 362 ASP H . 17373 1 235 . 1 1 64 64 ASP C C 13 177.748 0.01 . 1 . . . . 362 ASP C . 17373 1 236 . 1 1 64 64 ASP CA C 13 56.918 0.00 . 1 . . . . 362 ASP CA . 17373 1 237 . 1 1 64 64 ASP CB C 13 44.045 0.03 . 1 . . . . 362 ASP CB . 17373 1 238 . 1 1 64 64 ASP N N 15 117.164 0.04 . 1 . . . . 362 ASP N . 17373 1 239 . 1 1 65 65 GLY H H 1 7.468 0.00 . 1 . . . . 363 GLY H . 17373 1 240 . 1 1 65 65 GLY C C 13 174.589 0.01 . 1 . . . . 363 GLY C . 17373 1 241 . 1 1 65 65 GLY CA C 13 46.427 0.01 . 1 . . . . 363 GLY CA . 17373 1 242 . 1 1 65 65 GLY N N 15 103.485 0.01 . 1 . . . . 363 GLY N . 17373 1 243 . 1 1 66 66 LYS H H 1 7.861 0.00 . 1 . . . . 364 LYS H . 17373 1 244 . 1 1 66 66 LYS C C 13 177.653 0.00 . 1 . . . . 364 LYS C . 17373 1 245 . 1 1 66 66 LYS CA C 13 58.604 0.02 . 1 . . . . 364 LYS CA . 17373 1 246 . 1 1 66 66 LYS CB C 13 33.981 0.02 . 1 . . . . 364 LYS CB . 17373 1 247 . 1 1 66 66 LYS N N 15 119.907 0.04 . 1 . . . . 364 LYS N . 17373 1 248 . 1 1 67 67 LEU H H 1 9.297 0.00 . 1 . . . . 365 LEU H . 17373 1 249 . 1 1 67 67 LEU C C 13 174.974 0.00 . 1 . . . . 365 LEU C . 17373 1 250 . 1 1 67 67 LEU CA C 13 55.131 0.01 . 1 . . . . 365 LEU CA . 17373 1 251 . 1 1 67 67 LEU CB C 13 43.789 0.02 . 1 . . . . 365 LEU CB . 17373 1 252 . 1 1 67 67 LEU N N 15 124.279 0.04 . 1 . . . . 365 LEU N . 17373 1 253 . 1 1 68 68 GLN H H 1 8.756 0.00 . 1 . . . . 366 GLN H . 17373 1 254 . 1 1 68 68 GLN C C 13 175.163 0.00 . 1 . . . . 366 GLN C . 17373 1 255 . 1 1 68 68 GLN CA C 13 53.688 0.03 . 1 . . . . 366 GLN CA . 17373 1 256 . 1 1 68 68 GLN CB C 13 33.500 0.02 . 1 . . . . 366 GLN CB . 17373 1 257 . 1 1 68 68 GLN N N 15 123.454 0.04 . 1 . . . . 366 GLN N . 17373 1 258 . 1 1 69 69 ILE H H 1 8.386 0.00 . 1 . . . . 367 ILE H . 17373 1 259 . 1 1 69 69 ILE C C 13 177.764 0.01 . 1 . . . . 367 ILE C . 17373 1 260 . 1 1 69 69 ILE CA C 13 63.598 0.03 . 1 . . . . 367 ILE CA . 17373 1 261 . 1 1 69 69 ILE CB C 13 37.416 0.03 . 1 . . . . 367 ILE CB . 17373 1 262 . 1 1 69 69 ILE N N 15 120.265 0.02 . 1 . . . . 367 ILE N . 17373 1 263 . 1 1 70 70 GLY H H 1 9.106 0.00 . 1 . . . . 368 GLY H . 17373 1 264 . 1 1 70 70 GLY C C 13 174.093 0.01 . 1 . . . . 368 GLY C . 17373 1 265 . 1 1 70 70 GLY CA C 13 44.675 0.01 . 1 . . . . 368 GLY CA . 17373 1 266 . 1 1 70 70 GLY N N 15 116.524 0.04 . 1 . . . . 368 GLY N . 17373 1 267 . 1 1 71 71 ASP H H 1 7.872 0.00 . 1 . . . . 369 ASP H . 17373 1 268 . 1 1 71 71 ASP C C 13 175.074 0.01 . 1 . . . . 369 ASP C . 17373 1 269 . 1 1 71 71 ASP CA C 13 55.773 0.04 . 1 . . . . 369 ASP CA . 17373 1 270 . 1 1 71 71 ASP CB C 13 40.415 0.01 . 1 . . . . 369 ASP CB . 17373 1 271 . 1 1 71 71 ASP N N 15 121.979 0.02 . 1 . . . . 369 ASP N . 17373 1 272 . 1 1 72 72 LYS H H 1 8.295 0.00 . 1 . . . . 370 LYS H . 17373 1 273 . 1 1 72 72 LYS C C 13 176.181 0.00 . 1 . . . . 370 LYS C . 17373 1 274 . 1 1 72 72 LYS CA C 13 54.534 0.03 . 1 . . . . 370 LYS CA . 17373 1 275 . 1 1 72 72 LYS CB C 13 34.933 0.06 . 1 . . . . 370 LYS CB . 17373 1 276 . 1 1 72 72 LYS N N 15 121.554 0.02 . 1 . . . . 370 LYS N . 17373 1 277 . 1 1 73 73 LEU H H 1 8.646 0.00 . 1 . . . . 371 LEU H . 17373 1 278 . 1 1 73 73 LEU C C 13 174.592 0.01 . 1 . . . . 371 LEU C . 17373 1 279 . 1 1 73 73 LEU CA C 13 54.154 0.06 . 1 . . . . 371 LEU CA . 17373 1 280 . 1 1 73 73 LEU CB C 13 42.951 0.00 . 1 . . . . 371 LEU CB . 17373 1 281 . 1 1 73 73 LEU N N 15 126.463 0.02 . 1 . . . . 371 LEU N . 17373 1 282 . 1 1 74 74 LEU H H 1 9.016 0.00 . 1 . . . . 372 LEU H . 17373 1 283 . 1 1 74 74 LEU C C 13 178.660 0.01 . 1 . . . . 372 LEU C . 17373 1 284 . 1 1 74 74 LEU CA C 13 55.743 0.12 . 1 . . . . 372 LEU CA . 17373 1 285 . 1 1 74 74 LEU CB C 13 43.051 0.04 . 1 . . . . 372 LEU CB . 17373 1 286 . 1 1 74 74 LEU N N 15 123.743 0.01 . 1 . . . . 372 LEU N . 17373 1 287 . 1 1 75 75 ALA H H 1 7.896 0.00 . 1 . . . . 373 ALA H . 17373 1 288 . 1 1 75 75 ALA C C 13 175.206 0.01 . 1 . . . . 373 ALA C . 17373 1 289 . 1 1 75 75 ALA CA C 13 52.549 0.02 . 1 . . . . 373 ALA CA . 17373 1 290 . 1 1 75 75 ALA CB C 13 22.382 0.01 . 1 . . . . 373 ALA CB . 17373 1 291 . 1 1 75 75 ALA N N 15 119.840 0.01 . 1 . . . . 373 ALA N . 17373 1 292 . 1 1 76 76 VAL H H 1 8.377 0.00 . 1 . . . . 374 VAL H . 17373 1 293 . 1 1 76 76 VAL C C 13 174.719 0.01 . 1 . . . . 374 VAL C . 17373 1 294 . 1 1 76 76 VAL CA C 13 59.989 0.04 . 1 . . . . 374 VAL CA . 17373 1 295 . 1 1 76 76 VAL CB C 13 34.058 0.09 . 1 . . . . 374 VAL CB . 17373 1 296 . 1 1 76 76 VAL N N 15 118.471 0.01 . 1 . . . . 374 VAL N . 17373 1 297 . 1 1 77 77 ASN H H 1 9.989 0.00 . 1 . . . . 375 ASN H . 17373 1 298 . 1 1 77 77 ASN C C 13 174.497 0.00 . 1 . . . . 375 ASN C . 17373 1 299 . 1 1 77 77 ASN CA C 13 55.141 0.00 . 1 . . . . 375 ASN CA . 17373 1 300 . 1 1 77 77 ASN CB C 13 36.468 0.00 . 1 . . . . 375 ASN CB . 17373 1 301 . 1 1 77 77 ASN N N 15 127.729 0.03 . 1 . . . . 375 ASN N . 17373 1 302 . 1 1 78 78 ASN C C 13 174.303 0.01 . 1 . . . . 376 ASN C . 17373 1 303 . 1 1 78 78 ASN CA C 13 54.294 0.01 . 1 . . . . 376 ASN CA . 17373 1 304 . 1 1 78 78 ASN CB C 13 38.094 0.01 . 1 . . . . 376 ASN CB . 17373 1 305 . 1 1 79 79 VAL H H 1 8.542 0.00 . 1 . . . . 377 VAL H . 17373 1 306 . 1 1 79 79 VAL C C 13 175.000 0.01 . 1 . . . . 377 VAL C . 17373 1 307 . 1 1 79 79 VAL CA C 13 62.817 0.04 . 1 . . . . 377 VAL CA . 17373 1 308 . 1 1 79 79 VAL CB C 13 31.984 0.01 . 1 . . . . 377 VAL CB . 17373 1 309 . 1 1 79 79 VAL N N 15 123.884 0.05 . 1 . . . . 377 VAL N . 17373 1 310 . 1 1 80 80 ALA H H 1 8.456 0.00 . 1 . . . . 378 ALA H . 17373 1 311 . 1 1 80 80 ALA C C 13 177.981 0.00 . 1 . . . . 378 ALA C . 17373 1 312 . 1 1 80 80 ALA CA C 13 52.538 0.01 . 1 . . . . 378 ALA CA . 17373 1 313 . 1 1 80 80 ALA CB C 13 19.646 0.03 . 1 . . . . 378 ALA CB . 17373 1 314 . 1 1 80 80 ALA N N 15 130.108 0.01 . 1 . . . . 378 ALA N . 17373 1 315 . 1 1 81 81 LEU H H 1 8.164 0.00 . 1 . . . . 379 LEU H . 17373 1 316 . 1 1 81 81 LEU C C 13 175.800 0.01 . 1 . . . . 379 LEU C . 17373 1 317 . 1 1 81 81 LEU CA C 13 52.781 0.14 . 1 . . . . 379 LEU CA . 17373 1 318 . 1 1 81 81 LEU CB C 13 40.246 0.02 . 1 . . . . 379 LEU CB . 17373 1 319 . 1 1 81 81 LEU N N 15 122.122 0.04 . 1 . . . . 379 LEU N . 17373 1 320 . 1 1 82 82 GLU H H 1 7.087 0.00 . 1 . . . . 380 GLU H . 17373 1 321 . 1 1 82 82 GLU C C 13 174.884 0.01 . 1 . . . . 380 GLU C . 17373 1 322 . 1 1 82 82 GLU CA C 13 56.498 0.02 . 1 . . . . 380 GLU CA . 17373 1 323 . 1 1 82 82 GLU CB C 13 31.101 0.01 . 1 . . . . 380 GLU CB . 17373 1 324 . 1 1 82 82 GLU N N 15 121.066 0.02 . 1 . . . . 380 GLU N . 17373 1 325 . 1 1 83 83 GLU H H 1 8.783 0.00 . 1 . . . . 381 GLU H . 17373 1 326 . 1 1 83 83 GLU C C 13 175.024 0.01 . 1 . . . . 381 GLU C . 17373 1 327 . 1 1 83 83 GLU CA C 13 56.467 0.03 . 1 . . . . 381 GLU CA . 17373 1 328 . 1 1 83 83 GLU CB C 13 27.693 0.02 . 1 . . . . 381 GLU CB . 17373 1 329 . 1 1 83 83 GLU N N 15 123.568 0.01 . 1 . . . . 381 GLU N . 17373 1 330 . 1 1 84 84 VAL H H 1 8.546 0.00 . 1 . . . . 382 VAL H . 17373 1 331 . 1 1 84 84 VAL C C 13 176.579 0.00 . 1 . . . . 382 VAL C . 17373 1 332 . 1 1 84 84 VAL CA C 13 58.640 0.02 . 1 . . . . 382 VAL CA . 17373 1 333 . 1 1 84 84 VAL CB C 13 34.362 0.01 . 1 . . . . 382 VAL CB . 17373 1 334 . 1 1 84 84 VAL N N 15 113.264 0.01 . 1 . . . . 382 VAL N . 17373 1 335 . 1 1 85 85 THR H H 1 8.616 0.00 . 1 . . . . 383 THR H . 17373 1 336 . 1 1 85 85 THR C C 13 175.350 0.00 . 1 . . . . 383 THR C . 17373 1 337 . 1 1 85 85 THR CA C 13 61.223 0.03 . 1 . . . . 383 THR CA . 17373 1 338 . 1 1 85 85 THR CB C 13 71.234 0.03 . 1 . . . . 383 THR CB . 17373 1 339 . 1 1 85 85 THR N N 15 110.763 0.02 . 1 . . . . 383 THR N . 17373 1 340 . 1 1 86 86 HIS H H 1 9.508 0.00 . 1 . . . . 384 HIS H . 17373 1 341 . 1 1 86 86 HIS C C 13 177.155 0.00 . 1 . . . . 384 HIS C . 17373 1 342 . 1 1 86 86 HIS CA C 13 61.322 0.07 . 1 . . . . 384 HIS CA . 17373 1 343 . 1 1 86 86 HIS CB C 13 29.649 0.01 . 1 . . . . 384 HIS CB . 17373 1 344 . 1 1 86 86 HIS N N 15 121.560 0.03 . 1 . . . . 384 HIS N . 17373 1 345 . 1 1 87 87 GLU H H 1 8.717 0.00 . 1 . . . . 385 GLU H . 17373 1 346 . 1 1 87 87 GLU C C 13 179.559 0.01 . 1 . . . . 385 GLU C . 17373 1 347 . 1 1 87 87 GLU CA C 13 59.957 0.02 . 1 . . . . 385 GLU CA . 17373 1 348 . 1 1 87 87 GLU CB C 13 29.236 0.10 . 1 . . . . 385 GLU CB . 17373 1 349 . 1 1 87 87 GLU N N 15 115.915 0.01 . 1 . . . . 385 GLU N . 17373 1 350 . 1 1 88 88 GLU H H 1 7.830 0.00 . 1 . . . . 386 GLU H . 17373 1 351 . 1 1 88 88 GLU C C 13 179.492 0.00 . 1 . . . . 386 GLU C . 17373 1 352 . 1 1 88 88 GLU CA C 13 59.535 0.03 . 1 . . . . 386 GLU CA . 17373 1 353 . 1 1 88 88 GLU CB C 13 30.058 0.01 . 1 . . . . 386 GLU CB . 17373 1 354 . 1 1 88 88 GLU N N 15 120.805 0.02 . 1 . . . . 386 GLU N . 17373 1 355 . 1 1 89 89 ALA H H 1 7.871 0.01 . 1 . . . . 387 ALA H . 17373 1 356 . 1 1 89 89 ALA C C 13 178.174 0.01 . 1 . . . . 387 ALA C . 17373 1 357 . 1 1 89 89 ALA CA C 13 55.245 0.11 . 1 . . . . 387 ALA CA . 17373 1 358 . 1 1 89 89 ALA CB C 13 18.902 0.04 . 1 . . . . 387 ALA CB . 17373 1 359 . 1 1 89 89 ALA N N 15 123.285 0.03 . 1 . . . . 387 ALA N . 17373 1 360 . 1 1 90 90 VAL H H 1 8.291 0.01 . 1 . . . . 388 VAL H . 17373 1 361 . 1 1 90 90 VAL C C 13 179.458 0.01 . 1 . . . . 388 VAL C . 17373 1 362 . 1 1 90 90 VAL CA C 13 66.861 0.02 . 1 . . . . 388 VAL CA . 17373 1 363 . 1 1 90 90 VAL CB C 13 31.724 0.01 . 1 . . . . 388 VAL CB . 17373 1 364 . 1 1 90 90 VAL N N 15 117.045 0.05 . 1 . . . . 388 VAL N . 17373 1 365 . 1 1 91 91 THR H H 1 8.292 0.00 . 1 . . . . 389 THR H . 17373 1 366 . 1 1 91 91 THR C C 13 175.578 0.00 . 1 . . . . 389 THR C . 17373 1 367 . 1 1 91 91 THR CA C 13 67.056 0.13 . 1 . . . . 389 THR CA . 17373 1 368 . 1 1 91 91 THR CB C 13 68.586 0.04 . 1 . . . . 389 THR CB . 17373 1 369 . 1 1 91 91 THR N N 15 117.303 0.09 . 1 . . . . 389 THR N . 17373 1 370 . 1 1 92 92 ALA H H 1 7.861 0.00 . 1 . . . . 390 ALA H . 17373 1 371 . 1 1 92 92 ALA C C 13 179.889 0.00 . 1 . . . . 390 ALA C . 17373 1 372 . 1 1 92 92 ALA CA C 13 55.093 0.02 . 1 . . . . 390 ALA CA . 17373 1 373 . 1 1 92 92 ALA CB C 13 17.597 0.03 . 1 . . . . 390 ALA CB . 17373 1 374 . 1 1 92 92 ALA N N 15 123.479 0.05 . 1 . . . . 390 ALA N . 17373 1 375 . 1 1 93 93 LEU H H 1 7.554 0.00 . 1 . . . . 391 LEU H . 17373 1 376 . 1 1 93 93 LEU C C 13 179.063 0.00 . 1 . . . . 391 LEU C . 17373 1 377 . 1 1 93 93 LEU CA C 13 57.305 0.01 . 1 . . . . 391 LEU CA . 17373 1 378 . 1 1 93 93 LEU CB C 13 42.090 0.01 . 1 . . . . 391 LEU CB . 17373 1 379 . 1 1 93 93 LEU N N 15 115.251 0.01 . 1 . . . . 391 LEU N . 17373 1 380 . 1 1 94 94 LYS H H 1 8.185 0.00 . 1 . . . . 392 LYS H . 17373 1 381 . 1 1 94 94 LYS C C 13 178.190 0.01 . 1 . . . . 392 LYS C . 17373 1 382 . 1 1 94 94 LYS CA C 13 58.578 0.01 . 1 . . . . 392 LYS CA . 17373 1 383 . 1 1 94 94 LYS CB C 13 32.908 0.01 . 1 . . . . 392 LYS CB . 17373 1 384 . 1 1 94 94 LYS N N 15 121.342 0.01 . 1 . . . . 392 LYS N . 17373 1 385 . 1 1 95 95 ASN H H 1 7.764 0.00 . 1 . . . . 393 ASN H . 17373 1 386 . 1 1 95 95 ASN C C 13 175.095 0.01 . 1 . . . . 393 ASN C . 17373 1 387 . 1 1 95 95 ASN CA C 13 52.874 0.04 . 1 . . . . 393 ASN CA . 17373 1 388 . 1 1 95 95 ASN CB C 13 37.500 0.01 . 1 . . . . 393 ASN CB . 17373 1 389 . 1 1 95 95 ASN N N 15 119.433 0.02 . 1 . . . . 393 ASN N . 17373 1 390 . 1 1 96 96 THR H H 1 7.518 0.00 . 1 . . . . 394 THR H . 17373 1 391 . 1 1 96 96 THR C C 13 174.866 0.00 . 1 . . . . 394 THR C . 17373 1 392 . 1 1 96 96 THR CA C 13 60.380 0.05 . 1 . . . . 394 THR CA . 17373 1 393 . 1 1 96 96 THR CB C 13 72.040 0.05 . 1 . . . . 394 THR CB . 17373 1 394 . 1 1 96 96 THR N N 15 109.895 0.02 . 1 . . . . 394 THR N . 17373 1 395 . 1 1 97 97 SER H H 1 8.551 0.00 . 1 . . . . 395 SER H . 17373 1 396 . 1 1 97 97 SER C C 13 173.519 0.00 . 1 . . . . 395 SER C . 17373 1 397 . 1 1 97 97 SER CA C 13 56.969 0.00 . 1 . . . . 395 SER CA . 17373 1 398 . 1 1 97 97 SER CB C 13 63.560 0.04 . 1 . . . . 395 SER CB . 17373 1 399 . 1 1 97 97 SER N N 15 117.283 0.03 . 1 . . . . 395 SER N . 17373 1 400 . 1 1 98 98 ASP H H 1 8.308 0.00 . 1 . . . . 396 ASP H . 17373 1 401 . 1 1 98 98 ASP C C 13 175.090 0.01 . 1 . . . . 396 ASP C . 17373 1 402 . 1 1 98 98 ASP CA C 13 57.256 0.04 . 1 . . . . 396 ASP CA . 17373 1 403 . 1 1 98 98 ASP CB C 13 40.811 0.01 . 1 . . . . 396 ASP CB . 17373 1 404 . 1 1 98 98 ASP N N 15 117.681 0.04 . 1 . . . . 396 ASP N . 17373 1 405 . 1 1 99 99 PHE H H 1 7.841 0.00 . 1 . . . . 397 PHE H . 17373 1 406 . 1 1 99 99 PHE C C 13 174.858 0.00 . 1 . . . . 397 PHE C . 17373 1 407 . 1 1 99 99 PHE CA C 13 56.166 0.02 . 1 . . . . 397 PHE CA . 17373 1 408 . 1 1 99 99 PHE CB C 13 40.613 0.02 . 1 . . . . 397 PHE CB . 17373 1 409 . 1 1 99 99 PHE N N 15 116.934 0.01 . 1 . . . . 397 PHE N . 17373 1 410 . 1 1 100 100 VAL H H 1 9.014 0.00 . 1 . . . . 398 VAL H . 17373 1 411 . 1 1 100 100 VAL C C 13 173.285 0.01 . 1 . . . . 398 VAL C . 17373 1 412 . 1 1 100 100 VAL CA C 13 61.297 0.02 . 1 . . . . 398 VAL CA . 17373 1 413 . 1 1 100 100 VAL CB C 13 34.803 0.03 . 1 . . . . 398 VAL CB . 17373 1 414 . 1 1 100 100 VAL N N 15 123.703 0.02 . 1 . . . . 398 VAL N . 17373 1 415 . 1 1 101 101 TYR H H 1 8.803 0.00 . 1 . . . . 399 TYR H . 17373 1 416 . 1 1 101 101 TYR C C 13 175.631 0.01 . 1 . . . . 399 TYR C . 17373 1 417 . 1 1 101 101 TYR CA C 13 56.820 0.01 . 1 . . . . 399 TYR CA . 17373 1 418 . 1 1 101 101 TYR CB C 13 39.124 0.01 . 1 . . . . 399 TYR CB . 17373 1 419 . 1 1 101 101 TYR N N 15 125.993 0.04 . 1 . . . . 399 TYR N . 17373 1 420 . 1 1 102 102 LEU H H 1 9.440 0.00 . 1 . . . . 400 LEU H . 17373 1 421 . 1 1 102 102 LEU C C 13 175.294 0.01 . 1 . . . . 400 LEU C . 17373 1 422 . 1 1 102 102 LEU CA C 13 53.130 0.02 . 1 . . . . 400 LEU CA . 17373 1 423 . 1 1 102 102 LEU CB C 13 44.346 0.01 . 1 . . . . 400 LEU CB . 17373 1 424 . 1 1 102 102 LEU N N 15 125.627 0.03 . 1 . . . . 400 LEU N . 17373 1 425 . 1 1 103 103 LYS H H 1 8.164 0.00 . 1 . . . . 401 LYS H . 17373 1 426 . 1 1 103 103 LYS C C 13 175.475 0.01 . 1 . . . . 401 LYS C . 17373 1 427 . 1 1 103 103 LYS CA C 13 55.649 0.03 . 1 . . . . 401 LYS CA . 17373 1 428 . 1 1 103 103 LYS CB C 13 34.623 0.02 . 1 . . . . 401 LYS CB . 17373 1 429 . 1 1 103 103 LYS N N 15 124.028 0.04 . 1 . . . . 401 LYS N . 17373 1 430 . 1 1 104 104 VAL H H 1 9.096 0.00 . 1 . . . . 402 VAL H . 17373 1 431 . 1 1 104 104 VAL C C 13 173.348 0.01 . 1 . . . . 402 VAL C . 17373 1 432 . 1 1 104 104 VAL CA C 13 59.266 0.08 . 1 . . . . 402 VAL CA . 17373 1 433 . 1 1 104 104 VAL CB C 13 35.909 0.03 . 1 . . . . 402 VAL CB . 17373 1 434 . 1 1 104 104 VAL N N 15 123.019 0.02 . 1 . . . . 402 VAL N . 17373 1 435 . 1 1 105 105 ALA H H 1 9.086 0.00 . 1 . . . . 403 ALA H . 17373 1 436 . 1 1 105 105 ALA C C 13 176.894 0.00 . 1 . . . . 403 ALA C . 17373 1 437 . 1 1 105 105 ALA CA C 13 50.013 0.01 . 1 . . . . 403 ALA CA . 17373 1 438 . 1 1 105 105 ALA CB C 13 21.522 0.04 . 1 . . . . 403 ALA CB . 17373 1 439 . 1 1 105 105 ALA N N 15 124.472 0.04 . 1 . . . . 403 ALA N . 17373 1 440 . 1 1 106 106 LYS H H 1 8.859 0.00 . 1 . . . . 404 LYS H . 17373 1 441 . 1 1 106 106 LYS C C 13 174.711 0.00 . 1 . . . . 404 LYS C . 17373 1 442 . 1 1 106 106 LYS CA C 13 52.708 0.00 . 1 . . . . 404 LYS CA . 17373 1 443 . 1 1 106 106 LYS CB C 13 33.018 0.00 . 1 . . . . 404 LYS CB . 17373 1 444 . 1 1 106 106 LYS N N 15 124.807 0.02 . 1 . . . . 404 LYS N . 17373 1 445 . 1 1 107 107 PRO C C 13 177.339 0.00 . 1 . . . . 405 PRO C . 17373 1 446 . 1 1 107 107 PRO CA C 13 63.143 0.05 . 1 . . . . 405 PRO CA . 17373 1 447 . 1 1 107 107 PRO CB C 13 32.306 0.04 . 1 . . . . 405 PRO CB . 17373 1 448 . 1 1 108 108 THR H H 1 8.252 0.00 . 1 . . . . 406 THR H . 17373 1 449 . 1 1 108 108 THR C C 13 173.817 0.01 . 1 . . . . 406 THR C . 17373 1 450 . 1 1 108 108 THR CA C 13 61.670 0.03 . 1 . . . . 406 THR CA . 17373 1 451 . 1 1 108 108 THR CB C 13 69.943 0.03 . 1 . . . . 406 THR CB . 17373 1 452 . 1 1 108 108 THR N N 15 114.002 0.01 . 1 . . . . 406 THR N . 17373 1 453 . 1 1 109 109 SER H H 1 7.899 0.00 . 1 . . . . 407 SER H . 17373 1 454 . 1 1 109 109 SER C C 13 178.552 0.00 . 1 . . . . 407 SER C . 17373 1 455 . 1 1 109 109 SER CA C 13 59.932 0.00 . 1 . . . . 407 SER CA . 17373 1 456 . 1 1 109 109 SER CB C 13 64.955 0.00 . 1 . . . . 407 SER CB . 17373 1 457 . 1 1 109 109 SER N N 15 122.858 0.01 . 1 . . . . 407 SER N . 17373 1 stop_ save_