data_6112 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6112 _Entry.Title ; Backbone 1H, 13C and 15N Chemical Shift Assignments for p27-KID in Solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-02-23 _Entry.Accession_date 2004-02-24 _Entry.Last_release_date 2004-05-15 _Entry.Original_release_date 2004-05-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Eilyn Lacy . R. . 6112 2 Igor Filippov . . . 6112 3 William Lewis . S. . 6112 4 Steve Otieno . . . 6112 5 Limin Xiao . . . 6112 6 Sonja Weiss . . . 6112 7 Ludger Hengst . . . 6112 8 Richard Kriwacki . W. . 6112 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6112 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 74 6112 '13C chemical shifts' 82 6112 '15N chemical shifts' 74 6112 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 . . 2004-05-15 2004-02-23 original author . 6112 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6112 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15024385 _Citation.Full_citation . _Citation.Title 'p27 binds cyclin-CDK complexes through a sequential mechanism involving binding-induced protein folding' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 4 _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 358 _Citation.Page_last 364 _Citation.Year 2004 _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 Eilyn Lacy . R. . 6112 1 2 Igor Filippov . . . 6112 1 3 William Lewis . S. . 6112 1 4 Steve Otieno . . . 6112 1 5 Limin Xiao . . . 6112 1 6 Sonja Weiss . . . 6112 1 7 Ludger Hengst . . . 6112 1 8 Richard Kriwacki . W. . 6112 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'intrinsically disordered proteins' 6112 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_p27 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_p27 _Assembly.Entry_ID 6112 _Assembly.ID 1 _Assembly.Name 'p27 kinase inhibitory domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6112 1 stop_ 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 p27-KID 1 $p27-KID . . . native . . . . . 6112 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 . Swiss-Prot P46527 . . . . . 'The molecule studied here corresponds to residues 22-105 of wild type p27' 6112 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'p27 kinase inhibitory domain' system 6112 1 p27-KID abbreviation 6112 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'inhibitor of cyclin dependent kinases' 6112 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_p27-KID _Entity.Sf_category entity _Entity.Sf_framecode p27-KID _Entity.Entry_ID 6112 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Cyclin dependent kinase inhibitor 1B' _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 ; GSHMEHPKPSACRNLFGPVD HEELTRDLEKHCRDMEEASQ RKWNFDFQNHKPLEGKYEWQ EVEKGSLPEFYYRPPRPPKG ACKVPAQE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 88 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10406 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1JSU . "P27(Kip1)CYCLIN ACDK2 COMPLEX" . . . . . 94.32 84 100.00 100.00 7.49e-54 . . . . 6112 1 2 no DBJ BAG35368 . "unnamed protein product [Homo sapiens]" . . . . . 97.73 198 97.67 97.67 7.40e-56 . . . . 6112 1 3 no DBJ BAG60584 . "unnamed protein product [Homo sapiens]" . . . . . 61.36 147 100.00 100.00 2.38e-31 . . . . 6112 1 4 no DBJ BAG70105 . "cyclin-dependent kinase inhibitor 1B [Homo sapiens]" . . . . . 97.73 198 97.67 97.67 7.40e-56 . . . . 6112 1 5 no DBJ BAG70237 . "cyclin-dependent kinase inhibitor 1B [Homo sapiens]" . . . . . 97.73 198 97.67 97.67 7.40e-56 . . . . 6112 1 6 no DBJ BAG73064 . "cyclin-dependent kinase inhibitor 1B [synthetic construct]" . . . . . 97.73 198 97.67 97.67 7.48e-56 . . . . 6112 1 7 no EMBL CAA59284 . "p27 kip1 [Homo sapiens]" . . . . . 97.73 158 97.67 97.67 1.94e-55 . . . . 6112 1 8 no EMBL CAE82383 . "cyclin-dependent kinase inhibitor 1B [Homo sapiens]" . . . . . 97.73 136 97.67 97.67 2.81e-55 . . . . 6112 1 9 no EMBL CAG33680 . "CDKN1B [Homo sapiens]" . . . . . 97.73 198 97.67 97.67 7.40e-56 . . . . 6112 1 10 no EMBL CAL37442 . "hypothetical protein [synthetic construct]" . . . . . 97.73 198 97.67 97.67 7.48e-56 . . . . 6112 1 11 no EMBL CAL38417 . "hypothetical protein [synthetic construct]" . . . . . 97.73 198 97.67 97.67 7.48e-56 . . . . 6112 1 12 no GB AAA20240 . "p27kip1 [Homo sapiens]" . . . . . 97.73 198 97.67 97.67 7.40e-56 . . . . 6112 1 13 no GB AAF69497 . "cyclin-dependent kinase inhibitor p27kip1 [Homo sapiens]" . . . . . 97.73 198 97.67 97.67 8.24e-56 . . . . 6112 1 14 no GB AAH01971 . "Cyclin-dependent kinase inhibitor 1B (p27, Kip1) [Homo sapiens]" . . . . . 97.73 198 97.67 97.67 7.48e-56 . . . . 6112 1 15 no GB AAL78041 . "cyclin-dependent kinase inhibitor 1B (p27, Kip1) [Homo sapiens]" . . . . . 97.73 198 97.67 97.67 7.40e-56 . . . . 6112 1 16 no GB AAV38358 . "cyclin-dependent kinase inhibitor 1B (p27, Kip1) [synthetic construct]" . . . . . 97.73 199 97.67 97.67 7.54e-56 . . . . 6112 1 17 no REF NP_004055 . "cyclin-dependent kinase inhibitor 1B [Homo sapiens]" . . . . . 97.73 198 97.67 97.67 7.40e-56 . . . . 6112 1 18 no REF XP_002822998 . "PREDICTED: cyclin-dependent kinase inhibitor 1B [Pongo abelii]" . . . . . 97.73 198 97.67 97.67 7.40e-56 . . . . 6112 1 19 no REF XP_003808898 . "PREDICTED: cyclin-dependent kinase inhibitor 1B [Pan paniscus]" . . . . . 97.73 198 97.67 97.67 7.40e-56 . . . . 6112 1 20 no REF XP_004052799 . "PREDICTED: cyclin-dependent kinase inhibitor 1B [Gorilla gorilla gorilla]" . . . . . 97.73 198 97.67 97.67 7.40e-56 . . . . 6112 1 21 no REF XP_005680873 . "PREDICTED: cyclin-dependent kinase inhibitor 1B [Capra hircus]" . . . . . 61.36 147 98.15 100.00 1.64e-30 . . . . 6112 1 22 no SP P46527 . "RecName: Full=Cyclin-dependent kinase inhibitor 1B; AltName: Full=Cyclin-dependent kinase inhibitor p27; AltName: Full=p27Kip1 " . . . . . 97.73 198 97.67 97.67 7.40e-56 . . . . 6112 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Cyclin dependent kinase inhibitor 1B' common 6112 1 p27 abbreviation 6112 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 -5 GLY . 6112 1 2 -4 SER . 6112 1 3 -2 HIS . 6112 1 4 -1 MET . 6112 1 5 1 GLU . 6112 1 6 2 HIS . 6112 1 7 3 PRO . 6112 1 8 4 LYS . 6112 1 9 5 PRO . 6112 1 10 6 SER . 6112 1 11 7 ALA . 6112 1 12 8 CYS . 6112 1 13 9 ARG . 6112 1 14 10 ASN . 6112 1 15 11 LEU . 6112 1 16 12 PHE . 6112 1 17 13 GLY . 6112 1 18 14 PRO . 6112 1 19 15 VAL . 6112 1 20 16 ASP . 6112 1 21 17 HIS . 6112 1 22 18 GLU . 6112 1 23 19 GLU . 6112 1 24 20 LEU . 6112 1 25 21 THR . 6112 1 26 22 ARG . 6112 1 27 23 ASP . 6112 1 28 24 LEU . 6112 1 29 25 GLU . 6112 1 30 26 LYS . 6112 1 31 27 HIS . 6112 1 32 28 CYS . 6112 1 33 29 ARG . 6112 1 34 30 ASP . 6112 1 35 31 MET . 6112 1 36 32 GLU . 6112 1 37 33 GLU . 6112 1 38 34 ALA . 6112 1 39 35 SER . 6112 1 40 36 GLN . 6112 1 41 37 ARG . 6112 1 42 38 LYS . 6112 1 43 39 TRP . 6112 1 44 40 ASN . 6112 1 45 41 PHE . 6112 1 46 42 ASP . 6112 1 47 43 PHE . 6112 1 48 44 GLN . 6112 1 49 45 ASN . 6112 1 50 46 HIS . 6112 1 51 47 LYS . 6112 1 52 48 PRO . 6112 1 53 49 LEU . 6112 1 54 50 GLU . 6112 1 55 51 GLY . 6112 1 56 52 LYS . 6112 1 57 53 TYR . 6112 1 58 54 GLU . 6112 1 59 55 TRP . 6112 1 60 56 GLN . 6112 1 61 57 GLU . 6112 1 62 58 VAL . 6112 1 63 59 GLU . 6112 1 64 60 LYS . 6112 1 65 61 GLY . 6112 1 66 62 SER . 6112 1 67 63 LEU . 6112 1 68 64 PRO . 6112 1 69 65 GLU . 6112 1 70 66 PHE . 6112 1 71 67 TYR . 6112 1 72 68 TYR . 6112 1 73 69 ARG . 6112 1 74 70 PRO . 6112 1 75 71 PRO . 6112 1 76 72 ARG . 6112 1 77 73 PRO . 6112 1 78 74 PRO . 6112 1 79 75 LYS . 6112 1 80 76 GLY . 6112 1 81 77 ALA . 6112 1 82 78 CYS . 6112 1 83 79 LYS . 6112 1 84 80 VAL . 6112 1 85 81 PRO . 6112 1 86 82 ALA . 6112 1 87 83 GLN . 6112 1 88 84 GLU . 6112 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 6112 1 . SER 2 2 6112 1 . HIS 3 3 6112 1 . MET 4 4 6112 1 . GLU 5 5 6112 1 . HIS 6 6 6112 1 . PRO 7 7 6112 1 . LYS 8 8 6112 1 . PRO 9 9 6112 1 . SER 10 10 6112 1 . ALA 11 11 6112 1 . CYS 12 12 6112 1 . ARG 13 13 6112 1 . ASN 14 14 6112 1 . LEU 15 15 6112 1 . PHE 16 16 6112 1 . GLY 17 17 6112 1 . PRO 18 18 6112 1 . VAL 19 19 6112 1 . ASP 20 20 6112 1 . HIS 21 21 6112 1 . GLU 22 22 6112 1 . GLU 23 23 6112 1 . LEU 24 24 6112 1 . THR 25 25 6112 1 . ARG 26 26 6112 1 . ASP 27 27 6112 1 . LEU 28 28 6112 1 . GLU 29 29 6112 1 . LYS 30 30 6112 1 . HIS 31 31 6112 1 . CYS 32 32 6112 1 . ARG 33 33 6112 1 . ASP 34 34 6112 1 . MET 35 35 6112 1 . GLU 36 36 6112 1 . GLU 37 37 6112 1 . ALA 38 38 6112 1 . SER 39 39 6112 1 . GLN 40 40 6112 1 . ARG 41 41 6112 1 . LYS 42 42 6112 1 . TRP 43 43 6112 1 . ASN 44 44 6112 1 . PHE 45 45 6112 1 . ASP 46 46 6112 1 . PHE 47 47 6112 1 . GLN 48 48 6112 1 . ASN 49 49 6112 1 . HIS 50 50 6112 1 . LYS 51 51 6112 1 . PRO 52 52 6112 1 . LEU 53 53 6112 1 . GLU 54 54 6112 1 . GLY 55 55 6112 1 . LYS 56 56 6112 1 . TYR 57 57 6112 1 . GLU 58 58 6112 1 . TRP 59 59 6112 1 . GLN 60 60 6112 1 . GLU 61 61 6112 1 . VAL 62 62 6112 1 . GLU 63 63 6112 1 . LYS 64 64 6112 1 . GLY 65 65 6112 1 . SER 66 66 6112 1 . LEU 67 67 6112 1 . PRO 68 68 6112 1 . GLU 69 69 6112 1 . PHE 70 70 6112 1 . TYR 71 71 6112 1 . TYR 72 72 6112 1 . ARG 73 73 6112 1 . PRO 74 74 6112 1 . PRO 75 75 6112 1 . ARG 76 76 6112 1 . PRO 77 77 6112 1 . PRO 78 78 6112 1 . LYS 79 79 6112 1 . GLY 80 80 6112 1 . ALA 81 81 6112 1 . CYS 82 82 6112 1 . LYS 83 83 6112 1 . VAL 84 84 6112 1 . PRO 85 85 6112 1 . ALA 86 86 6112 1 . GLN 87 87 6112 1 . GLU 88 88 6112 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 6112 _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 $p27-KID . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6112 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 6112 _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 $p27-KID . 'recombinant technology' 'Escherichia Coli' 'E. coli' . . Escherichia Coli . . . . . . BL21(DE3) . . . . . . plasmid . . pET28a . . . . . . 6112 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_p27KID _Sample.Sf_category sample _Sample.Sf_framecode p27KID _Sample.Entry_ID 6112 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Cyclin dependent kinase inhibitor 1B' '[U-2H; U-13C; U-15N]' . . 1 $p27-KID . . 1.0 0.8 1.2 mM . . . . 6112 1 stop_ save_ ####################### # Sample conditions # ####################### save_Cond_set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Cond_set_1 _Sample_condition_list.Entry_ID 6112 _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 pH 6.5 0.1 pH 6112 1 temperature 298 0.1 K 6112 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 6112 _Software.ID 1 _Software.Name Felix _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6112 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6112 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian Inova . 600 . . . 6112 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 6112 _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 CT-HNCA . . . . . . . . . . . 1 $p27KID . . . 1 $Cond_set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6112 1 2 CT-HN(CO)CA . . . . . . . . . . . 1 $p27KID . . . 1 $Cond_set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6112 1 3 CT-HN(CA)CB . . . . . . . . . . . 1 $p27KID . . . 1 $Cond_set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6112 1 4 CT-HN(COCA)CB . . . . . . . . . . . 1 $p27KID . . . 1 $Cond_set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6112 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6112 _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 H 1 TSP 'methyl protons' . . . . ppm 0.0 external indirect 1.0 external spherical parallel 1 $entry_citation . . 1 $entry_citation 6112 1 N 15 TSP 'methyl protons' . . . . ppm 0.0 external indirect 0.101383 external spherical parallel 1 $entry_citation . . 1 $entry_citation 6112 1 C 13 TSP 'methyl protons' . . . . ppm 0.0 external indirect 0.251449 external spherical parallel 1 $entry_citation . . 1 $entry_citation 6112 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6112 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Cond_set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $p27KID . 6112 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 5 5 GLU H H 1 8.4 . . 1 . . . . 1 . . . 6112 1 2 . 1 1 5 5 GLU CA C 13 56.36 . . 1 . . . . 1 . . . 6112 1 3 . 1 1 5 5 GLU N N 15 123.53 . . 1 . . . . 1 . . . 6112 1 4 . 1 1 6 6 HIS H H 1 8.46 . . 1 . . . . 2 . . . 6112 1 5 . 1 1 6 6 HIS CA C 13 53.73 . . 1 . . . . 2 . . . 6112 1 6 . 1 1 6 6 HIS N N 15 122.1 . . 1 . . . . 2 . . . 6112 1 7 . 1 1 7 7 PRO CA C 13 63.37 . . 1 . . . . 3 . . . 6112 1 8 . 1 1 8 8 LYS H H 1 8.55 . . 1 . . . . 4 . . . 6112 1 9 . 1 1 8 8 LYS CA C 13 52.51 . . 1 . . . . 4 . . . 6112 1 10 . 1 1 8 8 LYS N N 15 124.24 . . 1 . . . . 4 . . . 6112 1 11 . 1 1 9 9 PRO CA C 13 63.41 . . 1 . . . . 5 . . . 6112 1 12 . 1 1 10 10 SER H H 1 8.42 . . 1 . . . . 6 . . . 6112 1 13 . 1 1 10 10 SER CA C 13 58.52 . . 1 . . . . 6 . . . 6112 1 14 . 1 1 10 10 SER N N 15 117.06 . . 1 . . . . 6 . . . 6112 1 15 . 1 1 11 11 ALA H H 1 8.39 . . 1 . . . . 7 . . . 6112 1 16 . 1 1 11 11 ALA CA C 13 52.65 . . 1 . . . . 7 . . . 6112 1 17 . 1 1 11 11 ALA N N 15 126.95 . . 1 . . . . 7 . . . 6112 1 18 . 1 1 12 12 CYS H H 1 8.27 . . 1 . . . . 8 . . . 6112 1 19 . 1 1 12 12 CYS CA C 13 58.61 . . 1 . . . . 8 . . . 6112 1 20 . 1 1 12 12 CYS N N 15 119.22 . . 1 . . . . 8 . . . 6112 1 21 . 1 1 13 13 ARG H H 1 8.38 . . 1 . . . . 9 . . . 6112 1 22 . 1 1 13 13 ARG CA C 13 56.32 . . 1 . . . . 9 . . . 6112 1 23 . 1 1 13 13 ARG N N 15 124.28 . . 1 . . . . 9 . . . 6112 1 24 . 1 1 14 14 ASN H H 1 8.44 . . 1 . . . . 10 . . . 6112 1 25 . 1 1 14 14 ASN CA C 13 53.23 . . 1 . . . . 10 . . . 6112 1 26 . 1 1 14 14 ASN N N 15 120.66 . . 1 . . . . 10 . . . 6112 1 27 . 1 1 15 15 LEU H H 1 8.13 . . 1 . . . . 11 . . . 6112 1 28 . 1 1 15 15 LEU CA C 13 55.5 . . 1 . . . . 11 . . . 6112 1 29 . 1 1 15 15 LEU N N 15 123.54 . . 1 . . . . 11 . . . 6112 1 30 . 1 1 16 16 PHE H H 1 8.15 . . 1 . . . . 12 . . . 6112 1 31 . 1 1 16 16 PHE CA C 13 57.31 . . 1 . . . . 12 . . . 6112 1 32 . 1 1 16 16 PHE N N 15 120.29 . . 1 . . . . 12 . . . 6112 1 33 . 1 1 17 17 GLY H H 1 8.08 . . 1 . . . . 13 . . . 6112 1 34 . 1 1 17 17 GLY CA C 13 44.51 . . 1 . . . . 13 . . . 6112 1 35 . 1 1 17 17 GLY N N 15 110.94 . . 1 . . . . 13 . . . 6112 1 36 . 1 1 18 18 PRO CA C 13 63.14 . . 1 . . . . 14 . . . 6112 1 37 . 1 1 19 19 VAL H H 1 8.24 . . 1 . . . . 15 . . . 6112 1 38 . 1 1 19 19 VAL CA C 13 62.14 . . 1 . . . . 15 . . . 6112 1 39 . 1 1 19 19 VAL N N 15 120.82 . . 1 . . . . 15 . . . 6112 1 40 . 1 1 20 20 ASP H H 1 8.36 . . 1 . . . . 16 . . . 6112 1 41 . 1 1 20 20 ASP CA C 13 54.24 . . 1 . . . . 16 . . . 6112 1 42 . 1 1 20 20 ASP N N 15 124.61 . . 1 . . . . 16 . . . 6112 1 43 . 1 1 21 21 HIS H H 1 8.39 . . 1 . . . . 17 . . . 6112 1 44 . 1 1 21 21 HIS CA C 13 56.57 . . 1 . . . . 17 . . . 6112 1 45 . 1 1 21 21 HIS N N 15 120.47 . . 1 . . . . 17 . . . 6112 1 46 . 1 1 22 22 GLU H H 1 8.51 . . 1 . . . . 18 . . . 6112 1 47 . 1 1 22 22 GLU CA C 13 57.44 . . 1 . . . . 18 . . . 6112 1 48 . 1 1 22 22 GLU N N 15 122.95 . . 1 . . . . 18 . . . 6112 1 49 . 1 1 23 23 GLU H H 1 8.51 . . 1 . . . . 19 . . . 6112 1 50 . 1 1 23 23 GLU CA C 13 57.3 . . 1 . . . . 19 . . . 6112 1 51 . 1 1 23 23 GLU N N 15 122.81 . . 1 . . . . 19 . . . 6112 1 52 . 1 1 24 24 LEU H H 1 8.21 . . 1 . . . . 20 . . . 6112 1 53 . 1 1 24 24 LEU CA C 13 55.97 . . 1 . . . . 20 . . . 6112 1 54 . 1 1 24 24 LEU N N 15 123.17 . . 1 . . . . 20 . . . 6112 1 55 . 1 1 25 25 THR H H 1 8.01 . . 1 . . . . 21 . . . 6112 1 56 . 1 1 25 25 THR CA C 13 62.85 . . 1 . . . . 21 . . . 6112 1 57 . 1 1 25 25 THR N N 15 114.9 . . 1 . . . . 21 . . . 6112 1 58 . 1 1 26 26 ARG H H 1 8.17 . . 1 . . . . 22 . . . 6112 1 59 . 1 1 26 26 ARG CA C 13 57.14 . . 1 . . . . 22 . . . 6112 1 60 . 1 1 26 26 ARG N N 15 123.73 . . 1 . . . . 22 . . . 6112 1 61 . 1 1 27 27 ASP H H 1 8.33 . . 1 . . . . 23 . . . 6112 1 62 . 1 1 27 27 ASP CA C 13 55.13 . . 1 . . . . 23 . . . 6112 1 63 . 1 1 27 27 ASP N N 15 121.74 . . 1 . . . . 23 . . . 6112 1 64 . 1 1 28 28 LEU H H 1 8.17 . . 1 . . . . 24 . . . 6112 1 65 . 1 1 28 28 LEU CA C 13 56.44 . . 1 . . . . 24 . . . 6112 1 66 . 1 1 28 28 LEU N N 15 123.36 . . 1 . . . . 24 . . . 6112 1 67 . 1 1 29 29 GLU H H 1 8.3 . . 1 . . . . 25 . . . 6112 1 68 . 1 1 29 29 GLU CA C 13 57.69 . . 1 . . . . 25 . . . 6112 1 69 . 1 1 29 29 GLU N N 15 121.19 . . 1 . . . . 25 . . . 6112 1 70 . 1 1 30 30 LYS H H 1 8.04 . . 1 . . . . 26 . . . 6112 1 71 . 1 1 30 30 LYS CA C 13 57.39 . . 1 . . . . 26 . . . 6112 1 72 . 1 1 30 30 LYS N N 15 121.73 . . 1 . . . . 26 . . . 6112 1 73 . 1 1 31 31 HIS H H 1 8.29 . . 1 . . . . 27 . . . 6112 1 74 . 1 1 31 31 HIS CA C 13 56.68 . . 1 . . . . 27 . . . 6112 1 75 . 1 1 31 31 HIS N N 15 119.75 . . 1 . . . . 27 . . . 6112 1 76 . 1 1 32 32 CYS H H 1 8.3 . . 1 . . . . 28 . . . 6112 1 77 . 1 1 32 32 CYS CA C 13 59.95 . . 1 . . . . 28 . . . 6112 1 78 . 1 1 32 32 CYS N N 15 120.65 . . 1 . . . . 28 . . . 6112 1 79 . 1 1 33 33 ARG H H 1 8.44 . . 1 . . . . 29 . . . 6112 1 80 . 1 1 33 33 ARG CA C 13 57.31 . . 1 . . . . 29 . . . 6112 1 81 . 1 1 33 33 ARG N N 15 123.9 . . 1 . . . . 29 . . . 6112 1 82 . 1 1 34 34 ASP H H 1 8.37 . . 1 . . . . 30 . . . 6112 1 83 . 1 1 34 34 ASP CA C 13 55.46 . . 1 . . . . 30 . . . 6112 1 84 . 1 1 34 34 ASP N N 15 121.55 . . 1 . . . . 30 . . . 6112 1 85 . 1 1 35 35 MET H H 1 8.21 . . 1 . . . . 31 . . . 6112 1 86 . 1 1 35 35 MET CA C 13 56.43 . . 1 . . . . 31 . . . 6112 1 87 . 1 1 35 35 MET N N 15 120.84 . . 1 . . . . 31 . . . 6112 1 88 . 1 1 36 36 GLU H H 1 8.3 . . 1 . . . . 32 . . . 6112 1 89 . 1 1 36 36 GLU CA C 13 57.73 . . 1 . . . . 32 . . . 6112 1 90 . 1 1 36 36 GLU N N 15 122.81 . . 1 . . . . 32 . . . 6112 1 91 . 1 1 37 37 GLU H H 1 8.4 . . 1 . . . . 33 . . . 6112 1 92 . 1 1 37 37 GLU CA C 13 57.87 . . 1 . . . . 33 . . . 6112 1 93 . 1 1 37 37 GLU N N 15 122.45 . . 1 . . . . 33 . . . 6112 1 94 . 1 1 38 38 ALA H H 1 8.26 . . 1 . . . . 34 . . . 6112 1 95 . 1 1 38 38 ALA CA C 13 53.9 . . 1 . . . . 34 . . . 6112 1 96 . 1 1 38 38 ALA N N 15 124.25 . . 1 . . . . 34 . . . 6112 1 97 . 1 1 39 39 SER H H 1 8.12 . . 1 . . . . 35 . . . 6112 1 98 . 1 1 39 39 SER CA C 13 59.65 . . 1 . . . . 35 . . . 6112 1 99 . 1 1 39 39 SER N N 15 114.73 . . 1 . . . . 35 . . . 6112 1 100 . 1 1 40 40 GLN H H 1 8.08 . . 1 . . . . 36 . . . 6112 1 101 . 1 1 40 40 GLN CA C 13 56.54 . . 1 . . . . 36 . . . 6112 1 102 . 1 1 40 40 GLN N N 15 121.91 . . 1 . . . . 36 . . . 6112 1 103 . 1 1 41 41 ARG H H 1 8.01 . . 1 . . . . 37 . . . 6112 1 104 . 1 1 41 41 ARG CA C 13 56.76 . . 1 . . . . 37 . . . 6112 1 105 . 1 1 41 41 ARG N N 15 121.54 . . 1 . . . . 37 . . . 6112 1 106 . 1 1 42 42 LYS H H 1 8.05 . . 1 . . . . 38 . . . 6112 1 107 . 1 1 42 42 LYS CA C 13 56.74 . . 1 . . . . 38 . . . 6112 1 108 . 1 1 42 42 LYS N N 15 122.22 . . 1 . . . . 38 . . . 6112 1 109 . 1 1 43 43 TRP H H 1 8.05 . . 1 . . . . 39 . . . 6112 1 110 . 1 1 43 43 TRP CA C 13 57.31 . . 1 . . . . 39 . . . 6112 1 111 . 1 1 43 43 TRP N N 15 121.92 . . 1 . . . . 39 . . . 6112 1 112 . 1 1 44 44 ASN H H 1 8.13 . . 1 . . . . 40 . . . 6112 1 113 . 1 1 44 44 ASN CA C 13 53.24 . . 1 . . . . 40 . . . 6112 1 114 . 1 1 44 44 ASN N N 15 120.65 . . 1 . . . . 40 . . . 6112 1 115 . 1 1 45 45 PHE H H 1 7.96 . . 1 . . . . 41 . . . 6112 1 116 . 1 1 45 45 PHE CA C 13 58.28 . . 1 . . . . 41 . . . 6112 1 117 . 1 1 45 45 PHE N N 15 121.37 . . 1 . . . . 41 . . . 6112 1 118 . 1 1 46 46 ASP H H 1 8.16 . . 1 . . . . 42 . . . 6112 1 119 . 1 1 46 46 ASP CA C 13 54.33 . . 1 . . . . 42 . . . 6112 1 120 . 1 1 46 46 ASP N N 15 122.45 . . 1 . . . . 42 . . . 6112 1 121 . 1 1 47 47 PHE H H 1 8.05 . . 1 . . . . 43 . . . 6112 1 122 . 1 1 47 47 PHE CA C 13 58.65 . . 1 . . . . 43 . . . 6112 1 123 . 1 1 47 47 PHE N N 15 121.55 . . 1 . . . . 43 . . . 6112 1 124 . 1 1 48 48 GLN H H 1 8.18 . . 1 . . . . 44 . . . 6112 1 125 . 1 1 48 48 GLN CA C 13 56.49 . . 1 . . . . 44 . . . 6112 1 126 . 1 1 48 48 GLN N N 15 120.66 . . 1 . . . . 44 . . . 6112 1 127 . 1 1 49 49 ASN H H 1 8.1 . . 1 . . . . 45 . . . 6112 1 128 . 1 1 49 49 ASN CA C 13 53.28 . . 1 . . . . 45 . . . 6112 1 129 . 1 1 49 49 ASN N N 15 118.85 . . 1 . . . . 45 . . . 6112 1 130 . 1 1 50 50 HIS H H 1 8.14 . . 1 . . . . 46 . . . 6112 1 131 . 1 1 50 50 HIS CA C 13 55.71 . . 1 . . . . 46 . . . 6112 1 132 . 1 1 50 50 HIS N N 15 119.94 . . 1 . . . . 46 . . . 6112 1 133 . 1 1 51 51 LYS H H 1 8.21 . . 1 . . . . 47 . . . 6112 1 134 . 1 1 51 51 LYS CA C 13 54.36 . . 1 . . . . 47 . . . 6112 1 135 . 1 1 51 51 LYS N N 15 124.48 . . 1 . . . . 47 . . . 6112 1 136 . 1 1 52 52 PRO CA C 13 63.23 . . 1 . . . . 48 . . . 6112 1 137 . 1 1 53 53 LEU H H 1 8.33 . . 1 . . . . 49 . . . 6112 1 138 . 1 1 53 53 LEU CA C 13 55.32 . . 1 . . . . 49 . . . 6112 1 139 . 1 1 53 53 LEU N N 15 123.15 . . 1 . . . . 49 . . . 6112 1 140 . 1 1 54 54 GLU H H 1 8.36 . . 1 . . . . 50 . . . 6112 1 141 . 1 1 54 54 GLU CA C 13 56.63 . . 1 . . . . 50 . . . 6112 1 142 . 1 1 54 54 GLU N N 15 122.25 . . 1 . . . . 50 . . . 6112 1 143 . 1 1 55 55 GLY H H 1 8.36 . . 1 . . . . 51 . . . 6112 1 144 . 1 1 55 55 GLY CA C 13 45.36 . . 1 . . . . 51 . . . 6112 1 145 . 1 1 55 55 GLY N N 15 110.94 . . 1 . . . . 51 . . . 6112 1 146 . 1 1 56 56 LYS H H 1 7.97 . . 1 . . . . 52 . . . 6112 1 147 . 1 1 56 56 LYS CA C 13 56.09 . . 1 . . . . 52 . . . 6112 1 148 . 1 1 56 56 LYS N N 15 121.54 . . 1 . . . . 52 . . . 6112 1 149 . 1 1 57 57 TYR H H 1 8.17 . . 1 . . . . 53 . . . 6112 1 150 . 1 1 57 57 TYR CA C 13 57.57 . . 1 . . . . 53 . . . 6112 1 151 . 1 1 57 57 TYR N N 15 122.09 . . 1 . . . . 53 . . . 6112 1 152 . 1 1 58 58 GLU H H 1 8.4 . . 1 . . . . 54 . . . 6112 1 153 . 1 1 58 58 GLU CA C 13 56.72 . . 1 . . . . 54 . . . 6112 1 154 . 1 1 58 58 GLU N N 15 123.53 . . 1 . . . . 54 . . . 6112 1 155 . 1 1 59 59 TRP H H 1 7.97 . . 1 . . . . 55 . . . 6112 1 156 . 1 1 59 59 TRP CA C 13 57.48 . . 1 . . . . 55 . . . 6112 1 157 . 1 1 59 59 TRP N N 15 122.27 . . 1 . . . . 55 . . . 6112 1 158 . 1 1 60 60 GLN H H 1 7.96 . . 1 . . . . 56 . . . 6112 1 159 . 1 1 60 60 GLN CA C 13 56.01 . . 1 . . . . 56 . . . 6112 1 160 . 1 1 60 60 GLN N N 15 122.32 . . 1 . . . . 56 . . . 6112 1 161 . 1 1 61 61 GLU H H 1 8.21 . . 1 . . . . 57 . . . 6112 1 162 . 1 1 61 61 GLU CA C 13 56.78 . . 1 . . . . 57 . . . 6112 1 163 . 1 1 61 61 GLU N N 15 122.63 . . 1 . . . . 57 . . . 6112 1 164 . 1 1 62 62 VAL H H 1 8.01 . . 1 . . . . 58 . . . 6112 1 165 . 1 1 62 62 VAL CA C 13 62.58 . . 1 . . . . 58 . . . 6112 1 166 . 1 1 62 62 VAL N N 15 121.55 . . 1 . . . . 58 . . . 6112 1 167 . 1 1 63 63 GLU H H 1 8.39 . . 1 . . . . 59 . . . 6112 1 168 . 1 1 63 63 GLU CA C 13 56.79 . . 1 . . . . 59 . . . 6112 1 169 . 1 1 63 63 GLU N N 15 124.81 . . 1 . . . . 59 . . . 6112 1 170 . 1 1 64 64 LYS H H 1 8.33 . . 1 . . . . 60 . . . 6112 1 171 . 1 1 64 64 LYS CA C 13 57.05 . . 1 . . . . 60 . . . 6112 1 172 . 1 1 64 64 LYS N N 15 123.53 . . 1 . . . . 60 . . . 6112 1 173 . 1 1 65 65 GLY H H 1 8.41 . . 1 . . . . 61 . . . 6112 1 174 . 1 1 65 65 GLY CA C 13 45.38 . . 1 . . . . 61 . . . 6112 1 175 . 1 1 65 65 GLY N N 15 110.58 . . 1 . . . . 61 . . . 6112 1 176 . 1 1 66 66 SER H H 1 8.12 . . 1 . . . . 62 . . . 6112 1 177 . 1 1 66 66 SER CA C 13 58.25 . . 1 . . . . 62 . . . 6112 1 178 . 1 1 66 66 SER N N 15 116.34 . . 1 . . . . 62 . . . 6112 1 179 . 1 1 67 67 LEU H H 1 8.13 . . 1 . . . . 63 . . . 6112 1 180 . 1 1 67 67 LEU CA C 13 53.16 . . 1 . . . . 63 . . . 6112 1 181 . 1 1 67 67 LEU N N 15 125.52 . . 1 . . . . 63 . . . 6112 1 182 . 1 1 68 68 PRO CA C 13 63.41 . . 1 . . . . 64 . . . 6112 1 183 . 1 1 69 69 GLU H H 1 8.5 . . 1 . . . . 65 . . . 6112 1 184 . 1 1 69 69 GLU CA C 13 57.45 . . 1 . . . . 65 . . . 6112 1 185 . 1 1 69 69 GLU N N 15 121.02 . . 1 . . . . 65 . . . 6112 1 186 . 1 1 70 70 PHE H H 1 7.95 . . 1 . . . . 66 . . . 6112 1 187 . 1 1 70 70 PHE CA C 13 57.78 . . 1 . . . . 66 . . . 6112 1 188 . 1 1 70 70 PHE N N 15 119.58 . . 1 . . . . 66 . . . 6112 1 189 . 1 1 71 71 TYR H H 1 7.83 . . 1 . . . . 67 . . . 6112 1 190 . 1 1 71 71 TYR CA C 13 58.13 . . 1 . . . . 67 . . . 6112 1 191 . 1 1 71 71 TYR N N 15 121.73 . . 1 . . . . 67 . . . 6112 1 192 . 1 1 72 72 TYR H H 1 7.97 . . 1 . . . . 68 . . . 6112 1 193 . 1 1 72 72 TYR CA C 13 57.89 . . 1 . . . . 68 . . . 6112 1 194 . 1 1 72 72 TYR N N 15 122.63 . . 1 . . . . 68 . . . 6112 1 195 . 1 1 73 73 ARG H H 1 7.87 . . 1 . . . . 69 . . . 6112 1 196 . 1 1 73 73 ARG CA C 13 53.1 . . 1 . . . . 69 . . . 6112 1 197 . 1 1 73 73 ARG N N 15 126.05 . . 1 . . . . 69 . . . 6112 1 198 . 1 1 75 75 PRO CA C 13 63.39 . . 1 . . . . 71 . . . 6112 1 199 . 1 1 76 76 ARG H H 1 8.35 . . 1 . . . . 72 . . . 6112 1 200 . 1 1 76 76 ARG CA C 13 53.24 . . 1 . . . . 72 . . . 6112 1 201 . 1 1 76 76 ARG N N 15 122.99 . . 1 . . . . 72 . . . 6112 1 202 . 1 1 78 78 PRO CA C 13 62.83 . . 1 . . . . 74 . . . 6112 1 203 . 1 1 79 79 LYS H H 1 8.43 . . 1 . . . . 75 . . . 6112 1 204 . 1 1 79 79 LYS CA C 13 56.78 . . 1 . . . . 75 . . . 6112 1 205 . 1 1 79 79 LYS N N 15 122.63 . . 1 . . . . 75 . . . 6112 1 206 . 1 1 80 80 GLY H H 1 8.47 . . 1 . . . . 76 . . . 6112 1 207 . 1 1 80 80 GLY CA C 13 45.16 . . 1 . . . . 76 . . . 6112 1 208 . 1 1 80 80 GLY N N 15 111.48 . . 1 . . . . 76 . . . 6112 1 209 . 1 1 81 81 ALA H H 1 8.18 . . 1 . . . . 77 . . . 6112 1 210 . 1 1 81 81 ALA CA C 13 52.4 . . 1 . . . . 77 . . . 6112 1 211 . 1 1 81 81 ALA N N 15 124.78 . . 1 . . . . 77 . . . 6112 1 212 . 1 1 82 82 CYS H H 1 8.35 . . 1 . . . . 78 . . . 6112 1 213 . 1 1 82 82 CYS CA C 13 58.41 . . 1 . . . . 78 . . . 6112 1 214 . 1 1 82 82 CYS N N 15 119.76 . . 1 . . . . 78 . . . 6112 1 215 . 1 1 83 83 LYS H H 1 8.47 . . 1 . . . . 79 . . . 6112 1 216 . 1 1 83 83 LYS CA C 13 56.35 . . 1 . . . . 79 . . . 6112 1 217 . 1 1 83 83 LYS N N 15 125.33 . . 1 . . . . 79 . . . 6112 1 218 . 1 1 84 84 VAL H H 1 8.21 . . 1 . . . . 80 . . . 6112 1 219 . 1 1 84 84 VAL CA C 13 59.81 . . 1 . . . . 80 . . . 6112 1 220 . 1 1 84 84 VAL N N 15 124.08 . . 1 . . . . 80 . . . 6112 1 221 . 1 1 85 85 PRO CA C 13 62.85 . . 1 . . . . 81 . . . 6112 1 222 . 1 1 86 86 ALA H H 1 8.36 . . 1 . . . . 82 . . . 6112 1 223 . 1 1 86 86 ALA CA C 13 52.86 . . 1 . . . . 82 . . . 6112 1 224 . 1 1 86 86 ALA N N 15 125.33 . . 1 . . . . 82 . . . 6112 1 225 . 1 1 87 87 GLN H H 1 8.35 . . 1 . . . . 83 . . . 6112 1 226 . 1 1 87 87 GLN CA C 13 55.58 . . 1 . . . . 83 . . . 6112 1 227 . 1 1 87 87 GLN N N 15 121.16 . . 1 . . . . 83 . . . 6112 1 228 . 1 1 88 88 GLU H H 1 8.07 . . 1 . . . . 84 . . . 6112 1 229 . 1 1 88 88 GLU CA C 13 55.33 . . 1 . . . . 84 . . . 6112 1 230 . 1 1 88 88 GLU N N 15 128.92 . . 1 . . . . 84 . . . 6112 1 stop_ save_