data_18927 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18927 _Entry.Title ; Solution NMR assignments of V5 domain from Protein Kinase C alpha ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-01-02 _Entry.Accession_date 2013-01-02 _Entry.Last_release_date 2014-02-14 _Entry.Original_release_date 2014-02-14 _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 'V5 domain from Protein Kinase C alpha, C619S mutation' _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 Yuan Yang . . . 18927 2 Tatyana Igumenova . . . 18927 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18927 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 188 18927 '15N chemical shifts' 57 18927 '1H chemical shifts' 57 18927 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 . . 2014-02-14 2013-01-02 original author . 18927 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18928 'T638E/S657E V5 domain of Protein Kinase C alpha' 18927 BMRB 18929 'V5 domain of Protein Kinase C alpha, in complex with DPC micelles' 18927 BMRB 18930 'T638E/S657E V5 domain of Protein Kinase C alpha, in complex with DPC micelles' 18927 PDB 3IW4 'Crystal structure of PKC alpha in complex with NVP-AEB071' 18927 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18927 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23762412 _Citation.Full_citation . _Citation.Title 'The C-terminal V5 domain of Protein Kinase C is intrinsically disordered, with propensity to associate with a membrane mimetic.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 8 _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 e65699 _Citation.Page_last e65699 _Citation.Year 2013 _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 Yuan Yang . . . 18927 1 2 Tatyana Igumenova . I. . 18927 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'C-terminal domain' 18927 1 PRKCA 18927 1 'protein kinase C' 18927 1 'protein kinase C alpha' 18927 1 'V5 domain' 18927 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18927 _Assembly.ID 1 _Assembly.Name 'V5 domain of Protein Kinase C alpha' _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 . _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 'V5 domain of Protein Kinase C alpha' 1 $V5_domain_residue_606-672 A . yes native no no . . . 18927 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3IW4 . . X-ray . . 'Crystal structure of PKC alpha in complex with NVP-AEB071' 18927 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_V5_domain_residue_606-672 _Entity.Sf_category entity _Entity.Sf_framecode V5_domain_residue_606-672 _Entity.Entry_ID 18927 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name V5_domain,_residue_606-672 _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 ; ENREIQPPFKPKVSGKGAEN FDKFFTRGQPVLTPPDQLVI ANIDQSDFEGFSYVNPQFVH PILQSAVX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residue 673 (HSL) is a non-standard Homoserine-lactone that resulted from CNBr cleavage at Methionine residue' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation C619S _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7596.5 _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 18928 . T638E/S657E_V5_domain,_residue_606-672 . . . . . 98.53 68 97.01 97.01 1.13e-37 . . . . 18927 1 2 no BMRB 18929 . V5_domain,_residue_606-672 . . . . . 98.53 68 100.00 100.00 2.93e-39 . . . . 18927 1 3 no BMRB 18930 . T638E/S657E_V5_domain,_residue_606-672 . . . . . 98.53 68 97.01 97.01 1.13e-37 . . . . 18927 1 4 no PDB 4RA4 . "Crystal Structure Of Human Protein Kinase C Alpha In Complex With Compound 28 ((r)-6-((3s,4s)-1,3-dimethyl-piperidin-4-yl)-7-(2" . . . . . 98.53 355 97.01 97.01 4.18e-36 . . . . 18927 1 5 no DBJ BAE27664 . "unnamed protein product [Mus musculus]" . . . . . 98.53 672 98.51 98.51 3.01e-36 . . . . 18927 1 6 no DBJ BAE37546 . "unnamed protein product [Mus musculus]" . . . . . 98.53 248 98.51 98.51 3.85e-38 . . . . 18927 1 7 no DBJ BAG70072 . "protein kinase C alpha type [Homo sapiens]" . . . . . 98.53 672 98.51 98.51 3.30e-36 . . . . 18927 1 8 no DBJ BAG70197 . "protein kinase C alpha type [Homo sapiens]" . . . . . 98.53 672 98.51 98.51 3.30e-36 . . . . 18927 1 9 no DBJ BAI45848 . "protein kinase C, alpha [synthetic construct]" . . . . . 98.53 672 98.51 98.51 3.30e-36 . . . . 18927 1 10 no EMBL CAA30266 . "unnamed protein product [Rattus rattus]" . . . . . 98.53 672 98.51 98.51 3.33e-36 . . . . 18927 1 11 no EMBL CAA36718 . "unnamed protein product [Homo sapiens]" . . . . . 98.53 672 98.51 98.51 3.30e-36 . . . . 18927 1 12 no EMBL CAA36907 . "protein kinase C [Mus musculus]" . . . . . 98.53 672 98.51 98.51 3.13e-36 . . . . 18927 1 13 no EMBL CAA36908 . "protein kinase C [Mus musculus]" . . . . . 98.53 672 98.51 98.51 3.01e-36 . . . . 18927 1 14 no GB AAA30706 . "protein kinase C [Bos taurus]" . . . . . 98.53 672 98.51 98.51 4.00e-36 . . . . 18927 1 15 no GB AAA39934 . "protein kinase C-alpha [Mus musculus]" . . . . . 98.53 672 98.51 98.51 3.36e-36 . . . . 18927 1 16 no GB AAH96493 . "Prkca protein [Mus musculus]" . . . . . 98.53 672 98.51 98.51 3.01e-36 . . . . 18927 1 17 no GB AAI09274 . "Protein kinase C, alpha [Homo sapiens]" . . . . . 98.53 672 98.51 98.51 3.30e-36 . . . . 18927 1 18 no GB AAI09275 . "Protein kinase C, alpha [Homo sapiens]" . . . . . 98.53 672 98.51 98.51 3.30e-36 . . . . 18927 1 19 no PRF 1602247A . "protein kinase C mutant" . . . . . 98.53 672 98.51 98.51 3.13e-36 . . . . 18927 1 20 no REF NP_001099183 . "protein kinase C alpha type [Rattus norvegicus]" . . . . . 98.53 636 98.51 98.51 2.26e-36 . . . . 18927 1 21 no REF NP_001247662 . "protein kinase C alpha type [Macaca mulatta]" . . . . . 98.53 672 98.51 98.51 3.16e-36 . . . . 18927 1 22 no REF NP_002728 . "protein kinase C alpha type [Homo sapiens]" . . . . . 98.53 672 98.51 98.51 3.30e-36 . . . . 18927 1 23 no REF NP_035231 . "protein kinase C alpha type [Mus musculus]" . . . . . 98.53 672 98.51 98.51 3.01e-36 . . . . 18927 1 24 no REF NP_776860 . "protein kinase C alpha type [Bos taurus]" . . . . . 98.53 672 98.51 98.51 4.00e-36 . . . . 18927 1 25 no SP P04409 . "RecName: Full=Protein kinase C alpha type; Short=PKC-A; Short=PKC-alpha" . . . . . 98.53 672 98.51 98.51 4.00e-36 . . . . 18927 1 26 no SP P05696 . "RecName: Full=Protein kinase C alpha type; Short=PKC-A; Short=PKC-alpha" . . . . . 98.53 672 98.51 98.51 3.33e-36 . . . . 18927 1 27 no SP P17252 . "RecName: Full=Protein kinase C alpha type; Short=PKC-A; Short=PKC-alpha" . . . . . 98.53 672 98.51 98.51 3.36e-36 . . . . 18927 1 28 no SP P20444 . "RecName: Full=Protein kinase C alpha type; Short=PKC-A; Short=PKC-alpha" . . . . . 98.53 672 98.51 98.51 3.20e-36 . . . . 18927 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 1 606 GLU . 18927 1 2 607 ASN . 18927 1 3 608 ARG . 18927 1 4 609 GLU . 18927 1 5 610 ILE . 18927 1 6 611 GLN . 18927 1 7 612 PRO . 18927 1 8 613 PRO . 18927 1 9 614 PHE . 18927 1 10 615 LYS . 18927 1 11 616 PRO . 18927 1 12 617 LYS . 18927 1 13 618 VAL . 18927 1 14 619 SER . 18927 1 15 620 GLY . 18927 1 16 621 LYS . 18927 1 17 622 GLY . 18927 1 18 623 ALA . 18927 1 19 624 GLU . 18927 1 20 625 ASN . 18927 1 21 626 PHE . 18927 1 22 627 ASP . 18927 1 23 628 LYS . 18927 1 24 629 PHE . 18927 1 25 630 PHE . 18927 1 26 631 THR . 18927 1 27 632 ARG . 18927 1 28 633 GLY . 18927 1 29 634 GLN . 18927 1 30 635 PRO . 18927 1 31 636 VAL . 18927 1 32 637 LEU . 18927 1 33 638 THR . 18927 1 34 639 PRO . 18927 1 35 640 PRO . 18927 1 36 641 ASP . 18927 1 37 642 GLN . 18927 1 38 643 LEU . 18927 1 39 644 VAL . 18927 1 40 645 ILE . 18927 1 41 646 ALA . 18927 1 42 647 ASN . 18927 1 43 648 ILE . 18927 1 44 649 ASP . 18927 1 45 650 GLN . 18927 1 46 651 SER . 18927 1 47 652 ASP . 18927 1 48 653 PHE . 18927 1 49 654 GLU . 18927 1 50 655 GLY . 18927 1 51 656 PHE . 18927 1 52 657 SER . 18927 1 53 658 TYR . 18927 1 54 659 VAL . 18927 1 55 660 ASN . 18927 1 56 661 PRO . 18927 1 57 662 GLN . 18927 1 58 663 PHE . 18927 1 59 664 VAL . 18927 1 60 665 HIS . 18927 1 61 666 PRO . 18927 1 62 667 ILE . 18927 1 63 668 LEU . 18927 1 64 669 GLN . 18927 1 65 670 SER . 18927 1 66 671 ALA . 18927 1 67 672 VAL . 18927 1 68 673 HSL . 18927 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 . GLU 1 1 18927 1 . ASN 2 2 18927 1 . ARG 3 3 18927 1 . GLU 4 4 18927 1 . ILE 5 5 18927 1 . GLN 6 6 18927 1 . PRO 7 7 18927 1 . PRO 8 8 18927 1 . PHE 9 9 18927 1 . LYS 10 10 18927 1 . PRO 11 11 18927 1 . LYS 12 12 18927 1 . VAL 13 13 18927 1 . SER 14 14 18927 1 . GLY 15 15 18927 1 . LYS 16 16 18927 1 . GLY 17 17 18927 1 . ALA 18 18 18927 1 . GLU 19 19 18927 1 . ASN 20 20 18927 1 . PHE 21 21 18927 1 . ASP 22 22 18927 1 . LYS 23 23 18927 1 . PHE 24 24 18927 1 . PHE 25 25 18927 1 . THR 26 26 18927 1 . ARG 27 27 18927 1 . GLY 28 28 18927 1 . GLN 29 29 18927 1 . PRO 30 30 18927 1 . VAL 31 31 18927 1 . LEU 32 32 18927 1 . THR 33 33 18927 1 . PRO 34 34 18927 1 . PRO 35 35 18927 1 . ASP 36 36 18927 1 . GLN 37 37 18927 1 . LEU 38 38 18927 1 . VAL 39 39 18927 1 . ILE 40 40 18927 1 . ALA 41 41 18927 1 . ASN 42 42 18927 1 . ILE 43 43 18927 1 . ASP 44 44 18927 1 . GLN 45 45 18927 1 . SER 46 46 18927 1 . ASP 47 47 18927 1 . PHE 48 48 18927 1 . GLU 49 49 18927 1 . GLY 50 50 18927 1 . PHE 51 51 18927 1 . SER 52 52 18927 1 . TYR 53 53 18927 1 . VAL 54 54 18927 1 . ASN 55 55 18927 1 . PRO 56 56 18927 1 . GLN 57 57 18927 1 . PHE 58 58 18927 1 . VAL 59 59 18927 1 . HIS 60 60 18927 1 . PRO 61 61 18927 1 . ILE 62 62 18927 1 . LEU 63 63 18927 1 . GLN 64 64 18927 1 . SER 65 65 18927 1 . ALA 66 66 18927 1 . VAL 67 67 18927 1 . HSL 68 68 18927 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 18927 _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 $V5_domain_residue_606-672 . 10090 organism . 'MUS MUSCULUS' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . PRKCA . ; In order to accommodate heterologous expression, the DNA sequence which encodes the amino acid sequence of V5 domain was codon optimized base on the codon usage of E. coli. The input amino acid sequence of V5 domain is completely identical among Homo sapiens, Mus musculus and Rattus norvegicus. ; . . 18927 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 18927 _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 $V5_domain_residue_606-672 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pLysS . . . . . . . . . . . . . . . pET31b(+) . . . . . . 18927 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18927 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% 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 'V5 domain, residue 606-672' '[U-95% 13C; U-95% 15N]' . . 1 $V5_domain_residue_606-672 . . 0.25 . . mM . . . . 18927 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 18927 1 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18927 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18927 1 5 H2O 'natural abundance' . . . . . . 92 . . % . . . . 18927 1 6 D2O [U-2H] . . . . . . 8 . . % . . . . 18927 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 18927 _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' 120 . mM 18927 1 pH 6.0 . pH 18927 1 pressure 1 . atm 18927 1 temperature 298 . K 18927 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18927 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18927 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18927 1 'peak picking' 18927 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18927 _Software.ID 2 _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' . . 18927 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18927 2 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 18927 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _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 18927 _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 VNMRS . 600 . . . 18927 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 18927 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18927 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18927 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18927 1 4 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18927 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18927 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18927 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 18927 _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 . . . . . . . . . 18927 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18927 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18927 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 18927 _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' . . . 18927 1 2 '3D HNCACB' . . . 18927 1 3 '3D C(CO)NH' . . . 18927 1 4 '3D HN(CA)CO' . . . 18927 1 5 '3D HNCO' . . . 18927 1 6 '2D 1H-15N HSQC' . . . 18927 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 2 2 ASN C C 13 174.832 0.005 . 1 2 . . . 607 ASN C . 18927 1 2 . 1 1 2 2 ASN CA C 13 53.275 0.013 . 1 3 . . . 607 ASN CA . 18927 1 3 . 1 1 2 2 ASN CB C 13 38.851 0.064 . 1 3 . . . 607 ASN CB . 18927 1 4 . 1 1 3 3 ARG H H 1 8.567 0.002 . 1 12 . . . 608 ARG H . 18927 1 5 . 1 1 3 3 ARG C C 13 176.002 0 . 1 2 . . . 608 ARG C . 18927 1 6 . 1 1 3 3 ARG CA C 13 56.129 0.011 . 1 4 . . . 608 ARG CA . 18927 1 7 . 1 1 3 3 ARG CB C 13 30.857 0.019 . 1 4 . . . 608 ARG CB . 18927 1 8 . 1 1 3 3 ARG N N 15 122.749 0.01 . 1 12 . . . 608 ARG N . 18927 1 9 . 1 1 4 4 GLU H H 1 8.449 0.004 . 1 11 . . . 609 GLU H . 18927 1 10 . 1 1 4 4 GLU C C 13 176.263 0.01 . 1 2 . . . 609 GLU C . 18927 1 11 . 1 1 4 4 GLU CA C 13 56.503 0.057 . 1 4 . . . 609 GLU CA . 18927 1 12 . 1 1 4 4 GLU CB C 13 30.187 0.011 . 1 3 . . . 609 GLU CB . 18927 1 13 . 1 1 4 4 GLU N N 15 122.236 0.017 . 1 11 . . . 609 GLU N . 18927 1 14 . 1 1 5 5 ILE H H 1 8.2 0.002 . 1 10 . . . 610 ILE H . 18927 1 15 . 1 1 5 5 ILE C C 13 176.059 0.016 . 1 3 . . . 610 ILE C . 18927 1 16 . 1 1 5 5 ILE CA C 13 60.915 0.004 . 1 3 . . . 610 ILE CA . 18927 1 17 . 1 1 5 5 ILE CB C 13 38.677 0.004 . 1 3 . . . 610 ILE CB . 18927 1 18 . 1 1 5 5 ILE N N 15 122.519 0.026 . 1 10 . . . 610 ILE N . 18927 1 19 . 1 1 6 6 GLN H H 1 8.436 0.001 . 1 10 . . . 611 GLN H . 18927 1 20 . 1 1 6 6 GLN C C 13 173.358 0 . 1 1 . . . 611 GLN C . 18927 1 21 . 1 1 6 6 GLN CA C 13 53.356 0 . 1 1 . . . 611 GLN CA . 18927 1 22 . 1 1 6 6 GLN CB C 13 28.976 0 . 1 1 . . . 611 GLN CB . 18927 1 23 . 1 1 6 6 GLN N N 15 125.925 0.03 . 1 10 . . . 611 GLN N . 18927 1 24 . 1 1 8 8 PRO C C 13 176.438 0.013 . 1 2 . . . 613 PRO C . 18927 1 25 . 1 1 8 8 PRO CA C 13 62.972 0.005 . 1 3 . . . 613 PRO CA . 18927 1 26 . 1 1 8 8 PRO CB C 13 31.901 0.008 . 1 3 . . . 613 PRO CB . 18927 1 27 . 1 1 9 9 PHE H H 1 8.139 0.002 . 1 12 . . . 614 PHE H . 18927 1 28 . 1 1 9 9 PHE C C 13 175.063 0.006 . 1 3 . . . 614 PHE C . 18927 1 29 . 1 1 9 9 PHE CA C 13 57.552 0.016 . 1 3 . . . 614 PHE CA . 18927 1 30 . 1 1 9 9 PHE CB C 13 39.644 0.025 . 1 4 . . . 614 PHE CB . 18927 1 31 . 1 1 9 9 PHE N N 15 120.243 0.029 . 1 12 . . . 614 PHE N . 18927 1 32 . 1 1 10 10 LYS H H 1 8.034 0.003 . 1 11 . . . 615 LYS H . 18927 1 33 . 1 1 10 10 LYS C C 13 173.506 0 . 1 1 . . . 615 LYS C . 18927 1 34 . 1 1 10 10 LYS CA C 13 53.52 0 . 1 1 . . . 615 LYS CA . 18927 1 35 . 1 1 10 10 LYS CB C 13 33.101 0 . 1 1 . . . 615 LYS CB . 18927 1 36 . 1 1 10 10 LYS N N 15 125.543 0.033 . 1 11 . . . 615 LYS N . 18927 1 37 . 1 1 11 11 PRO C C 13 176.628 0 . 1 1 . . . 616 PRO C . 18927 1 38 . 1 1 11 11 PRO CA C 13 62.862 0.046 . 1 3 . . . 616 PRO CA . 18927 1 39 . 1 1 11 11 PRO CB C 13 32.237 0.004 . 1 2 . . . 616 PRO CB . 18927 1 40 . 1 1 12 12 LYS H H 1 8.441 0.003 . 1 10 . . . 617 LYS H . 18927 1 41 . 1 1 12 12 LYS C C 13 176.677 0.006 . 1 3 . . . 617 LYS C . 18927 1 42 . 1 1 12 12 LYS CA C 13 56.425 0.014 . 1 3 . . . 617 LYS CA . 18927 1 43 . 1 1 12 12 LYS CB C 13 33.027 0.013 . 1 3 . . . 617 LYS CB . 18927 1 44 . 1 1 12 12 LYS N N 15 122.033 0.017 . 1 10 . . . 617 LYS N . 18927 1 45 . 1 1 13 13 VAL H H 1 8.173 0.001 . 1 10 . . . 618 VAL H . 18927 1 46 . 1 1 13 13 VAL C C 13 175.997 0.006 . 1 3 . . . 618 VAL C . 18927 1 47 . 1 1 13 13 VAL CA C 13 61.962 0.041 . 1 4 . . . 618 VAL CA . 18927 1 48 . 1 1 13 13 VAL CB C 13 33.052 0.006 . 1 3 . . . 618 VAL CB . 18927 1 49 . 1 1 13 13 VAL N N 15 121.512 0.038 . 1 10 . . . 618 VAL N . 18927 1 50 . 1 1 14 14 SER H H 1 8.441 0.002 . 1 11 . . . 619 SER H . 18927 1 51 . 1 1 14 14 SER C C 13 174.861 0.006 . 1 3 . . . 619 SER C . 18927 1 52 . 1 1 14 14 SER CA C 13 58.287 0.034 . 1 4 . . . 619 SER CA . 18927 1 53 . 1 1 14 14 SER CB C 13 64.096 0.048 . 1 4 . . . 619 SER CB . 18927 1 54 . 1 1 14 14 SER N N 15 119.856 0.02 . 1 11 . . . 619 SER N . 18927 1 55 . 1 1 15 15 GLY H H 1 8.436 0.003 . 1 11 . . . 620 GLY H . 18927 1 56 . 1 1 15 15 GLY C C 13 174.095 0.014 . 1 3 . . . 620 GLY C . 18927 1 57 . 1 1 15 15 GLY CA C 13 45.257 0.011 . 1 4 . . . 620 GLY CA . 18927 1 58 . 1 1 15 15 GLY N N 15 111.029 0.016 . 1 11 . . . 620 GLY N . 18927 1 59 . 1 1 16 16 LYS H H 1 8.282 0.004 . 1 9 . . . 621 LYS H . 18927 1 60 . 1 1 16 16 LYS C C 13 177.251 0.008 . 1 3 . . . 621 LYS C . 18927 1 61 . 1 1 16 16 LYS CA C 13 56.487 0.016 . 1 4 . . . 621 LYS CA . 18927 1 62 . 1 1 16 16 LYS CB C 13 32.955 0.038 . 1 4 . . . 621 LYS CB . 18927 1 63 . 1 1 16 16 LYS N N 15 121.034 0.016 . 1 9 . . . 621 LYS N . 18927 1 64 . 1 1 17 17 GLY H H 1 8.529 0.004 . 1 11 . . . 622 GLY H . 18927 1 65 . 1 1 17 17 GLY C C 13 174.008 0.012 . 1 3 . . . 622 GLY C . 18927 1 66 . 1 1 17 17 GLY CA C 13 45.309 0.012 . 1 4 . . . 622 GLY CA . 18927 1 67 . 1 1 17 17 GLY N N 15 110.61 0.009 . 1 11 . . . 622 GLY N . 18927 1 68 . 1 1 18 18 ALA H H 1 8.164 0.004 . 1 9 . . . 623 ALA H . 18927 1 69 . 1 1 18 18 ALA C C 13 177.904 0.01 . 1 3 . . . 623 ALA C . 18927 1 70 . 1 1 18 18 ALA CA C 13 52.592 0.019 . 1 4 . . . 623 ALA CA . 18927 1 71 . 1 1 18 18 ALA CB C 13 19.277 0.053 . 1 4 . . . 623 ALA CB . 18927 1 72 . 1 1 18 18 ALA N N 15 123.79 0.004 . 1 9 . . . 623 ALA N . 18927 1 73 . 1 1 19 19 GLU H H 1 8.496 0.004 . 1 12 . . . 624 GLU H . 18927 1 74 . 1 1 19 19 GLU C C 13 176.154 0.018 . 1 3 . . . 624 GLU C . 18927 1 75 . 1 1 19 19 GLU CA C 13 56.868 0.008 . 1 3 . . . 624 GLU CA . 18927 1 76 . 1 1 19 19 GLU CB C 13 29.971 0.01 . 1 4 . . . 624 GLU CB . 18927 1 77 . 1 1 19 19 GLU N N 15 119.735 0.013 . 1 12 . . . 624 GLU N . 18927 1 78 . 1 1 20 20 ASN H H 1 8.267 0.004 . 1 11 . . . 625 ASN H . 18927 1 79 . 1 1 20 20 ASN C C 13 175.006 0.029 . 1 3 . . . 625 ASN C . 18927 1 80 . 1 1 20 20 ASN CA C 13 53.246 0.002 . 1 4 . . . 625 ASN CA . 18927 1 81 . 1 1 20 20 ASN CB C 13 38.961 0.033 . 1 4 . . . 625 ASN CB . 18927 1 82 . 1 1 20 20 ASN N N 15 118.862 0.009 . 1 11 . . . 625 ASN N . 18927 1 83 . 1 1 21 21 PHE H H 1 8.125 0.004 . 1 12 . . . 626 PHE H . 18927 1 84 . 1 1 21 21 PHE C C 13 175.6 0.015 . 1 3 . . . 626 PHE C . 18927 1 85 . 1 1 21 21 PHE CA C 13 58.085 0.014 . 1 3 . . . 626 PHE CA . 18927 1 86 . 1 1 21 21 PHE CB C 13 39.429 0.032 . 1 4 . . . 626 PHE CB . 18927 1 87 . 1 1 21 21 PHE N N 15 120.7 0.011 . 1 12 . . . 626 PHE N . 18927 1 88 . 1 1 22 22 ASP H H 1 8.26 0.005 . 1 11 . . . 627 ASP H . 18927 1 89 . 1 1 22 22 ASP C C 13 176.529 0.013 . 1 2 . . . 627 ASP C . 18927 1 90 . 1 1 22 22 ASP CA C 13 54.657 0.013 . 1 4 . . . 627 ASP CA . 18927 1 91 . 1 1 22 22 ASP CB C 13 41.104 0.015 . 1 4 . . . 627 ASP CB . 18927 1 92 . 1 1 22 22 ASP N N 15 121.272 0.018 . 1 11 . . . 627 ASP N . 18927 1 93 . 1 1 23 23 LYS H H 1 7.997 0.002 . 1 11 . . . 628 LYS H . 18927 1 94 . 1 1 23 23 LYS C C 13 176.425 0.018 . 1 3 . . . 628 LYS C . 18927 1 95 . 1 1 23 23 LYS CA C 13 56.828 0.024 . 1 4 . . . 628 LYS CA . 18927 1 96 . 1 1 23 23 LYS CB C 13 32.521 0.065 . 1 4 . . . 628 LYS CB . 18927 1 97 . 1 1 23 23 LYS N N 15 120.677 0.028 . 1 11 . . . 628 LYS N . 18927 1 98 . 1 1 24 24 PHE H H 1 8.079 0.004 . 1 12 . . . 629 PHE H . 18927 1 99 . 1 1 24 24 PHE C C 13 175.632 0.009 . 1 2 . . . 629 PHE C . 18927 1 100 . 1 1 24 24 PHE CA C 13 58.005 0.002 . 1 2 . . . 629 PHE CA . 18927 1 101 . 1 1 24 24 PHE CB C 13 39.346 0.025 . 1 3 . . . 629 PHE CB . 18927 1 102 . 1 1 24 24 PHE N N 15 119.309 0.025 . 1 12 . . . 629 PHE N . 18927 1 103 . 1 1 25 25 PHE H H 1 7.982 0.006 . 1 8 . . . 630 PHE H . 18927 1 104 . 1 1 25 25 PHE C C 13 175.747 0.015 . 1 3 . . . 630 PHE C . 18927 1 105 . 1 1 25 25 PHE CA C 13 58.025 0.009 . 1 3 . . . 630 PHE CA . 18927 1 106 . 1 1 25 25 PHE CB C 13 39.624 0.024 . 1 4 . . . 630 PHE CB . 18927 1 107 . 1 1 25 25 PHE N N 15 120.646 0.03 . 1 8 . . . 630 PHE N . 18927 1 108 . 1 1 26 26 THR H H 1 8.046 0.004 . 1 11 . . . 631 THR H . 18927 1 109 . 1 1 26 26 THR C C 13 174.294 0.015 . 1 3 . . . 631 THR C . 18927 1 110 . 1 1 26 26 THR CA C 13 61.93 0.053 . 1 4 . . . 631 THR CA . 18927 1 111 . 1 1 26 26 THR CB C 13 69.798 0.033 . 1 4 . . . 631 THR CB . 18927 1 112 . 1 1 26 26 THR N N 15 115.86 0.043 . 1 11 . . . 631 THR N . 18927 1 113 . 1 1 27 27 ARG H H 1 8.251 0.003 . 1 12 . . . 632 ARG H . 18927 1 114 . 1 1 27 27 ARG C C 13 176.66 0.004 . 1 3 . . . 632 ARG C . 18927 1 115 . 1 1 27 27 ARG CA C 13 56.418 0.019 . 1 4 . . . 632 ARG CA . 18927 1 116 . 1 1 27 27 ARG CB C 13 30.551 0.04 . 1 4 . . . 632 ARG CB . 18927 1 117 . 1 1 27 27 ARG N N 15 123.338 0.028 . 1 12 . . . 632 ARG N . 18927 1 118 . 1 1 28 28 GLY H H 1 8.372 0.004 . 1 11 . . . 633 GLY H . 18927 1 119 . 1 1 28 28 GLY C C 13 173.662 0.002 . 1 2 . . . 633 GLY C . 18927 1 120 . 1 1 28 28 GLY CA C 13 45.095 0.01 . 1 4 . . . 633 GLY CA . 18927 1 121 . 1 1 28 28 GLY N N 15 109.781 0.019 . 1 11 . . . 633 GLY N . 18927 1 122 . 1 1 29 29 GLN H H 1 8.115 0.002 . 1 8 . . . 634 GLN H . 18927 1 123 . 1 1 29 29 GLN C C 13 173.934 0 . 1 1 . . . 634 GLN C . 18927 1 124 . 1 1 29 29 GLN CA C 13 53.518 0 . 1 1 . . . 634 GLN CA . 18927 1 125 . 1 1 29 29 GLN CB C 13 29.076 0 . 1 1 . . . 634 GLN CB . 18927 1 126 . 1 1 29 29 GLN N N 15 120.695 0.009 . 1 8 . . . 634 GLN N . 18927 1 127 . 1 1 30 30 PRO C C 13 176.563 0.013 . 1 2 . . . 635 PRO C . 18927 1 128 . 1 1 30 30 PRO CA C 13 63.128 0.029 . 1 3 . . . 635 PRO CA . 18927 1 129 . 1 1 30 30 PRO CB C 13 32.079 0.025 . 1 3 . . . 635 PRO CB . 18927 1 130 . 1 1 31 31 VAL H H 1 8.232 0.002 . 1 12 . . . 636 VAL H . 18927 1 131 . 1 1 31 31 VAL C C 13 176.075 0.01 . 1 3 . . . 636 VAL C . 18927 1 132 . 1 1 31 31 VAL CA C 13 62.322 0.047 . 1 4 . . . 636 VAL CA . 18927 1 133 . 1 1 31 31 VAL CB C 13 32.747 0.016 . 1 4 . . . 636 VAL CB . 18927 1 134 . 1 1 31 31 VAL N N 15 120.936 0.042 . 1 12 . . . 636 VAL N . 18927 1 135 . 1 1 32 32 LEU H H 1 8.366 0.002 . 1 12 . . . 637 LEU H . 18927 1 136 . 1 1 32 32 LEU C C 13 176.989 0.003 . 1 3 . . . 637 LEU C . 18927 1 137 . 1 1 32 32 LEU CA C 13 54.9 0.031 . 1 4 . . . 637 LEU CA . 18927 1 138 . 1 1 32 32 LEU CB C 13 42.413 0.018 . 1 4 . . . 637 LEU CB . 18927 1 139 . 1 1 32 32 LEU N N 15 126.617 0.045 . 1 12 . . . 637 LEU N . 18927 1 140 . 1 1 33 33 THR H H 1 8.137 0.003 . 1 12 . . . 638 THR H . 18927 1 141 . 1 1 33 33 THR C C 13 172.153 0 . 1 1 . . . 638 THR C . 18927 1 142 . 1 1 33 33 THR CA C 13 59.776 0 . 1 1 . . . 638 THR CA . 18927 1 143 . 1 1 33 33 THR CB C 13 69.742 0 . 1 1 . . . 638 THR CB . 18927 1 144 . 1 1 33 33 THR N N 15 118.413 0.057 . 1 12 . . . 638 THR N . 18927 1 145 . 1 1 35 35 PRO C C 13 176.936 0.006 . 1 2 . . . 640 PRO C . 18927 1 146 . 1 1 35 35 PRO CA C 13 63.568 0.016 . 1 3 . . . 640 PRO CA . 18927 1 147 . 1 1 35 35 PRO CB C 13 31.949 0.013 . 1 3 . . . 640 PRO CB . 18927 1 148 . 1 1 36 36 ASP H H 1 8.33 0.003 . 1 12 . . . 641 ASP H . 18927 1 149 . 1 1 36 36 ASP C C 13 176.336 0.015 . 1 3 . . . 641 ASP C . 18927 1 150 . 1 1 36 36 ASP CA C 13 54.575 0.019 . 1 4 . . . 641 ASP CA . 18927 1 151 . 1 1 36 36 ASP CB C 13 40.751 0.021 . 1 4 . . . 641 ASP CB . 18927 1 152 . 1 1 36 36 ASP N N 15 118.569 0.059 . 1 12 . . . 641 ASP N . 18927 1 153 . 1 1 37 37 GLN H H 1 8.106 0.003 . 1 12 . . . 642 GLN H . 18927 1 154 . 1 1 37 37 GLN C C 13 175.733 0.008 . 1 3 . . . 642 GLN C . 18927 1 155 . 1 1 37 37 GLN CA C 13 55.884 0.035 . 1 3 . . . 642 GLN CA . 18927 1 156 . 1 1 37 37 GLN CB C 13 29.532 0.008 . 1 3 . . . 642 GLN CB . 18927 1 157 . 1 1 37 37 GLN N N 15 119.485 0.059 . 1 12 . . . 642 GLN N . 18927 1 158 . 1 1 38 38 LEU H H 1 8.089 0.002 . 1 9 . . . 643 LEU H . 18927 1 159 . 1 1 38 38 LEU C C 13 177.093 0.008 . 1 3 . . . 643 LEU C . 18927 1 160 . 1 1 38 38 LEU CA C 13 55.493 0.004 . 1 3 . . . 643 LEU CA . 18927 1 161 . 1 1 38 38 LEU CB C 13 42.34 0.027 . 1 4 . . . 643 LEU CB . 18927 1 162 . 1 1 38 38 LEU N N 15 122.914 0.036 . 1 9 . . . 643 LEU N . 18927 1 163 . 1 1 39 39 VAL H H 1 8.044 0.002 . 1 12 . . . 644 VAL H . 18927 1 164 . 1 1 39 39 VAL C C 13 176.034 0.01 . 1 2 . . . 644 VAL C . 18927 1 165 . 1 1 39 39 VAL CA C 13 62.499 0.041 . 1 4 . . . 644 VAL CA . 18927 1 166 . 1 1 39 39 VAL CB C 13 32.67 0.051 . 1 4 . . . 644 VAL CB . 18927 1 167 . 1 1 39 39 VAL N N 15 121.885 0.038 . 1 12 . . . 644 VAL N . 18927 1 168 . 1 1 40 40 ILE H H 1 8.162 0.001 . 1 11 . . . 645 ILE H . 18927 1 169 . 1 1 40 40 ILE C C 13 175.775 0.012 . 1 3 . . . 645 ILE C . 18927 1 170 . 1 1 40 40 ILE CA C 13 60.94 0.002 . 1 3 . . . 645 ILE CA . 18927 1 171 . 1 1 40 40 ILE CB C 13 38.481 0.057 . 1 4 . . . 645 ILE CB . 18927 1 172 . 1 1 40 40 ILE N N 15 125.19 0.053 . 1 11 . . . 645 ILE N . 18927 1 173 . 1 1 41 41 ALA H H 1 8.291 0.001 . 1 11 . . . 646 ALA H . 18927 1 174 . 1 1 41 41 ALA C C 13 177.128 0.025 . 1 3 . . . 646 ALA C . 18927 1 175 . 1 1 41 41 ALA CA C 13 52.444 0.02 . 1 3 . . . 646 ALA CA . 18927 1 176 . 1 1 41 41 ALA CB C 13 19.474 0.059 . 1 4 . . . 646 ALA CB . 18927 1 177 . 1 1 41 41 ALA N N 15 127.877 0.038 . 1 11 . . . 646 ALA N . 18927 1 178 . 1 1 42 42 ASN H H 1 8.329 0.002 . 1 11 . . . 647 ASN H . 18927 1 179 . 1 1 42 42 ASN C C 13 175.232 0.004 . 1 3 . . . 647 ASN C . 18927 1 180 . 1 1 42 42 ASN CA C 13 53.219 0.031 . 1 4 . . . 647 ASN CA . 18927 1 181 . 1 1 42 42 ASN CB C 13 38.861 0.039 . 1 3 . . . 647 ASN CB . 18927 1 182 . 1 1 42 42 ASN N N 15 118.122 0.038 . 1 11 . . . 647 ASN N . 18927 1 183 . 1 1 43 43 ILE H H 1 8.034 0.002 . 1 10 . . . 648 ILE H . 18927 1 184 . 1 1 43 43 ILE C C 13 175.779 0.013 . 1 3 . . . 648 ILE C . 18927 1 185 . 1 1 43 43 ILE CA C 13 61.396 0.016 . 1 4 . . . 648 ILE CA . 18927 1 186 . 1 1 43 43 ILE CB C 13 38.98 0.001 . 1 2 . . . 648 ILE CB . 18927 1 187 . 1 1 43 43 ILE N N 15 120.687 0.027 . 1 10 . . . 648 ILE N . 18927 1 188 . 1 1 44 44 ASP H H 1 8.405 0.005 . 1 12 . . . 649 ASP H . 18927 1 189 . 1 1 44 44 ASP C C 13 176.246 0.012 . 1 2 . . . 649 ASP C . 18927 1 190 . 1 1 44 44 ASP CA C 13 54.402 0.015 . 1 4 . . . 649 ASP CA . 18927 1 191 . 1 1 44 44 ASP CB C 13 41.196 0.027 . 1 4 . . . 649 ASP CB . 18927 1 192 . 1 1 44 44 ASP N N 15 123.831 0.012 . 1 12 . . . 649 ASP N . 18927 1 193 . 1 1 45 45 GLN H H 1 8.295 0.002 . 1 11 . . . 650 GLN H . 18927 1 194 . 1 1 45 45 GLN C C 13 176.203 0.015 . 1 3 . . . 650 GLN C . 18927 1 195 . 1 1 45 45 GLN CA C 13 56.081 0.022 . 1 4 . . . 650 GLN CA . 18927 1 196 . 1 1 45 45 GLN CB C 13 29.242 0.014 . 1 3 . . . 650 GLN CB . 18927 1 197 . 1 1 45 45 GLN N N 15 121.343 0.013 . 1 11 . . . 650 GLN N . 18927 1 198 . 1 1 46 46 SER H H 1 8.387 0.004 . 1 11 . . . 651 SER H . 18927 1 199 . 1 1 46 46 SER C C 13 174.387 0.016 . 1 3 . . . 651 SER C . 18927 1 200 . 1 1 46 46 SER CA C 13 59.168 0.056 . 1 4 . . . 651 SER CA . 18927 1 201 . 1 1 46 46 SER CB C 13 63.798 0.042 . 1 5 . . . 651 SER CB . 18927 1 202 . 1 1 46 46 SER N N 15 116.811 0.012 . 1 11 . . . 651 SER N . 18927 1 203 . 1 1 47 47 ASP H H 1 8.244 0.004 . 1 12 . . . 652 ASP H . 18927 1 204 . 1 1 47 47 ASP C C 13 176 0.01 . 1 2 . . . 652 ASP C . 18927 1 205 . 1 1 47 47 ASP CA C 13 54.362 0.012 . 1 4 . . . 652 ASP CA . 18927 1 206 . 1 1 47 47 ASP CB C 13 40.903 0.029 . 1 4 . . . 652 ASP CB . 18927 1 207 . 1 1 47 47 ASP N N 15 121.648 0.013 . 1 12 . . . 652 ASP N . 18927 1 208 . 1 1 48 48 PHE H H 1 8.05 0.004 . 1 11 . . . 653 PHE H . 18927 1 209 . 1 1 48 48 PHE C C 13 176.001 0.015 . 1 3 . . . 653 PHE C . 18927 1 210 . 1 1 48 48 PHE CA C 13 57.986 0.006 . 1 3 . . . 653 PHE CA . 18927 1 211 . 1 1 48 48 PHE CB C 13 39.487 0.031 . 1 4 . . . 653 PHE CB . 18927 1 212 . 1 1 48 48 PHE N N 15 120.213 0.011 . 1 11 . . . 653 PHE N . 18927 1 213 . 1 1 49 49 GLU H H 1 8.298 0.004 . 1 11 . . . 654 GLU H . 18927 1 214 . 1 1 49 49 GLU C C 13 176.717 0.014 . 1 3 . . . 654 GLU C . 18927 1 215 . 1 1 49 49 GLU CA C 13 56.944 0.02 . 1 5 . . . 654 GLU CA . 18927 1 216 . 1 1 49 49 GLU CB C 13 30.004 0.003 . 1 2 . . . 654 GLU CB . 18927 1 217 . 1 1 49 49 GLU N N 15 122.398 0.011 . 1 11 . . . 654 GLU N . 18927 1 218 . 1 1 50 50 GLY H H 1 7.859 0.006 . 1 10 . . . 655 GLY H . 18927 1 219 . 1 1 50 50 GLY C C 13 174.002 0.012 . 1 3 . . . 655 GLY C . 18927 1 220 . 1 1 50 50 GLY CA C 13 45.385 0.01 . 1 4 . . . 655 GLY CA . 18927 1 221 . 1 1 50 50 GLY N N 15 108.851 0.008 . 1 10 . . . 655 GLY N . 18927 1 222 . 1 1 51 51 PHE H H 1 8.017 0.004 . 1 9 . . . 656 PHE H . 18927 1 223 . 1 1 51 51 PHE C C 13 175.783 0.016 . 1 3 . . . 656 PHE C . 18927 1 224 . 1 1 51 51 PHE CA C 13 58.004 0.002 . 1 2 . . . 656 PHE CA . 18927 1 225 . 1 1 51 51 PHE CB C 13 39.678 0.028 . 1 4 . . . 656 PHE CB . 18927 1 226 . 1 1 51 51 PHE N N 15 119.932 0.015 . 1 9 . . . 656 PHE N . 18927 1 227 . 1 1 52 52 SER H H 1 8.127 0.003 . 1 10 . . . 657 SER H . 18927 1 228 . 1 1 52 52 SER C C 13 173.783 0.021 . 1 3 . . . 657 SER C . 18927 1 229 . 1 1 52 52 SER CA C 13 58.155 0.056 . 1 3 . . . 657 SER CA . 18927 1 230 . 1 1 52 52 SER CB C 13 63.851 0.051 . 1 3 . . . 657 SER CB . 18927 1 231 . 1 1 52 52 SER N N 15 116.986 0.052 . 1 10 . . . 657 SER N . 18927 1 232 . 1 1 53 53 TYR H H 1 8.041 0.002 . 1 11 . . . 658 TYR H . 18927 1 233 . 1 1 53 53 TYR C C 13 175.359 0.055 . 1 3 . . . 658 TYR C . 18927 1 234 . 1 1 53 53 TYR CA C 13 58.115 0.019 . 1 3 . . . 658 TYR CA . 18927 1 235 . 1 1 53 53 TYR CB C 13 38.794 0.027 . 1 4 . . . 658 TYR CB . 18927 1 236 . 1 1 53 53 TYR N N 15 122.075 0.026 . 1 11 . . . 658 TYR N . 18927 1 237 . 1 1 54 54 VAL H H 1 7.807 0.005 . 1 10 . . . 659 VAL H . 18927 1 238 . 1 1 54 54 VAL C C 13 174.952 0.021 . 1 3 . . . 659 VAL C . 18927 1 239 . 1 1 54 54 VAL CA C 13 61.924 0.038 . 1 4 . . . 659 VAL CA . 18927 1 240 . 1 1 54 54 VAL CB C 13 32.966 0.046 . 1 4 . . . 659 VAL CB . 18927 1 241 . 1 1 54 54 VAL N N 15 121.86 0.058 . 1 10 . . . 659 VAL N . 18927 1 242 . 1 1 55 55 ASN H H 1 8.293 0.003 . 1 12 . . . 660 ASN H . 18927 1 243 . 1 1 55 55 ASN C C 13 173.813 0 . 1 1 . . . 660 ASN C . 18927 1 244 . 1 1 55 55 ASN CA C 13 51.137 0 . 1 1 . . . 660 ASN CA . 18927 1 245 . 1 1 55 55 ASN CB C 13 38.961 0 . 1 1 . . . 660 ASN CB . 18927 1 246 . 1 1 55 55 ASN N N 15 123.356 0.041 . 1 12 . . . 660 ASN N . 18927 1 247 . 1 1 56 56 PRO C C 13 177.017 0.02 . 1 2 . . . 661 PRO C . 18927 1 248 . 1 1 56 56 PRO CA C 13 63.762 0.023 . 1 3 . . . 661 PRO CA . 18927 1 249 . 1 1 56 56 PRO CB C 13 32.095 0.033 . 1 3 . . . 661 PRO CB . 18927 1 250 . 1 1 57 57 GLN H H 1 8.246 0.005 . 1 12 . . . 662 GLN H . 18927 1 251 . 1 1 57 57 GLN C C 13 175.835 0.012 . 1 3 . . . 662 GLN C . 18927 1 252 . 1 1 57 57 GLN CA C 13 56.261 0.017 . 1 4 . . . 662 GLN CA . 18927 1 253 . 1 1 57 57 GLN CB C 13 29.084 0.014 . 1 3 . . . 662 GLN CB . 18927 1 254 . 1 1 57 57 GLN N N 15 118.306 0.037 . 1 12 . . . 662 GLN N . 18927 1 255 . 1 1 58 58 PHE H H 1 7.934 0.003 . 1 11 . . . 663 PHE H . 18927 1 256 . 1 1 58 58 PHE C C 13 175.269 0.019 . 1 2 . . . 663 PHE C . 18927 1 257 . 1 1 58 58 PHE CA C 13 57.241 0.034 . 1 3 . . . 663 PHE CA . 18927 1 258 . 1 1 58 58 PHE CB C 13 39.544 0.005 . 1 3 . . . 663 PHE CB . 18927 1 259 . 1 1 58 58 PHE N N 15 119.666 0.047 . 1 11 . . . 663 PHE N . 18927 1 260 . 1 1 59 59 VAL H H 1 7.804 0.003 . 1 9 . . . 664 VAL H . 18927 1 261 . 1 1 59 59 VAL C C 13 175.235 0.014 . 1 3 . . . 664 VAL C . 18927 1 262 . 1 1 59 59 VAL CA C 13 62.186 0.017 . 1 4 . . . 664 VAL CA . 18927 1 263 . 1 1 59 59 VAL CB C 13 32.768 0.038 . 1 4 . . . 664 VAL CB . 18927 1 264 . 1 1 59 59 VAL N N 15 121.695 0.017 . 1 9 . . . 664 VAL N . 18927 1 265 . 1 1 60 60 HIS H H 1 8.363 0.001 . 1 12 . . . 665 HIS H . 18927 1 266 . 1 1 60 60 HIS C C 13 172.561 0 . 1 1 . . . 665 HIS C . 18927 1 267 . 1 1 60 60 HIS CA C 13 53.428 0 . 1 1 . . . 665 HIS CA . 18927 1 268 . 1 1 60 60 HIS CB C 13 29.053 0 . 1 1 . . . 665 HIS CB . 18927 1 269 . 1 1 60 60 HIS N N 15 123.14 0.046 . 1 12 . . . 665 HIS N . 18927 1 270 . 1 1 61 61 PRO C C 13 176.725 0.033 . 1 2 . . . 666 PRO C . 18927 1 271 . 1 1 61 61 PRO CA C 13 63.162 0.011 . 1 3 . . . 666 PRO CA . 18927 1 272 . 1 1 61 61 PRO CB C 13 32.217 0.045 . 1 3 . . . 666 PRO CB . 18927 1 273 . 1 1 62 62 ILE H H 1 8.372 0.004 . 1 12 . . . 667 ILE H . 18927 1 274 . 1 1 62 62 ILE C C 13 176.275 0.009 . 1 3 . . . 667 ILE C . 18927 1 275 . 1 1 62 62 ILE CA C 13 61.21 0.01 . 1 4 . . . 667 ILE CA . 18927 1 276 . 1 1 62 62 ILE CB C 13 38.651 0.012 . 1 4 . . . 667 ILE CB . 18927 1 277 . 1 1 62 62 ILE N N 15 121.67 0.029 . 1 12 . . . 667 ILE N . 18927 1 278 . 1 1 63 63 LEU H H 1 8.337 0.001 . 1 12 . . . 668 LEU H . 18927 1 279 . 1 1 63 63 LEU C C 13 177.141 0.025 . 1 3 . . . 668 LEU C . 18927 1 280 . 1 1 63 63 LEU CA C 13 54.949 0.012 . 1 4 . . . 668 LEU CA . 18927 1 281 . 1 1 63 63 LEU CB C 13 42.37 0.011 . 1 4 . . . 668 LEU CB . 18927 1 282 . 1 1 63 63 LEU N N 15 126.666 0.05 . 1 12 . . . 668 LEU N . 18927 1 283 . 1 1 64 64 GLN H H 1 8.417 0.002 . 1 12 . . . 669 GLN H . 18927 1 284 . 1 1 64 64 GLN C C 13 175.886 0.034 . 1 3 . . . 669 GLN C . 18927 1 285 . 1 1 64 64 GLN CA C 13 55.931 0.012 . 1 4 . . . 669 GLN CA . 18927 1 286 . 1 1 64 64 GLN CB C 13 29.501 0.004 . 1 3 . . . 669 GLN CB . 18927 1 287 . 1 1 64 64 GLN N N 15 121.983 0.03 . 1 12 . . . 669 GLN N . 18927 1 288 . 1 1 65 65 SER H H 1 8.285 0.002 . 1 11 . . . 670 SER H . 18927 1 289 . 1 1 65 65 SER C C 13 174.159 0.044 . 1 3 . . . 670 SER C . 18927 1 290 . 1 1 65 65 SER CA C 13 58.294 0.033 . 1 4 . . . 670 SER CA . 18927 1 291 . 1 1 65 65 SER CB C 13 63.844 0.056 . 1 4 . . . 670 SER CB . 18927 1 292 . 1 1 65 65 SER N N 15 116.916 0.062 . 1 11 . . . 670 SER N . 18927 1 293 . 1 1 66 66 ALA H H 1 8.34 0.002 . 1 12 . . . 671 ALA H . 18927 1 294 . 1 1 66 66 ALA C C 13 177.608 0.008 . 1 3 . . . 671 ALA C . 18927 1 295 . 1 1 66 66 ALA CA C 13 52.497 0.01 . 1 4 . . . 671 ALA CA . 18927 1 296 . 1 1 66 66 ALA CB C 13 19.308 0.039 . 1 4 . . . 671 ALA CB . 18927 1 297 . 1 1 66 66 ALA N N 15 126.103 0.017 . 1 12 . . . 671 ALA N . 18927 1 298 . 1 1 67 67 VAL H H 1 8.058 0.002 . 1 12 . . . 672 VAL H . 18927 1 299 . 1 1 67 67 VAL C C 13 176.085 0.004 . 1 3 . . . 672 VAL C . 18927 1 300 . 1 1 67 67 VAL CA C 13 62.338 0.052 . 1 4 . . . 672 VAL CA . 18927 1 301 . 1 1 67 67 VAL CB C 13 32.758 0.012 . 1 3 . . . 672 VAL CB . 18927 1 302 . 1 1 67 67 VAL N N 15 118.76 0.03 . 1 12 . . . 672 VAL N . 18927 1 stop_ save_