data_17427 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17427 _Entry.Title ; Chemical Shift Assignments for p21-KID Bound to Cdk2 and Cyclin A in Solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-01-25 _Entry.Accession_date 2011-01-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Yuefeng Wang . . . 17427 2 John Fisher . . . 17427 3 Rose Mattew . . . 17427 4 Li Ou . . . 17427 5 Steve Otieno . . . 17427 6 Jack Sublett . . . 17427 7 Limin Xiao . . . 17427 8 Jianhan Chen . . . 17427 9 Martine Roussel . . . 17427 10 Richard Kriwacki . . . 17427 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17427 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 92 17427 '15N chemical shifts' 57 17427 '1H chemical shifts' 57 17427 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2011-04-01 2011-01-25 update BMRB 'update entry citation' 17427 1 . . 2011-03-08 2011-01-25 original author 'original release' 17427 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17427 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21358637 _Citation.Full_citation . _Citation.Title 'Intrinsic disorder mediates the diverse regulatory functions of the Cdk inhibitor p21.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full 'Nature chemical biology' _Citation.Journal_volume 7 _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 214 _Citation.Page_last 221 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yuefeng Wang . . . 17427 1 2 John Fisher . C. . 17427 1 3 Rose Mathew . . . 17427 1 4 Li Ou . . . 17427 1 5 Steve Otieno . . . 17427 1 6 Jack Sublet . . . 17427 1 7 Limin Xiao . . . 17427 1 8 Jianhan Chen . . . 17427 1 9 Martine Roussel . F. . 17427 1 10 Richard Kriwacki . W. . 17427 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17427 _Assembly.ID 1 _Assembly.Name 'p21 kinase inhibitory domain bound to Cdk2 and Cyclin A' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 75000 _Assembly.Enzyme_commission_number . _Assembly.Details 'p21 kinase inhibitory domain bound to Cdk2 and Cyclin A' _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 p21-KID 1 $p21-KID A . yes native no no . . . 17427 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_p21-KID _Entity.Sf_category entity _Entity.Sf_framecode p21-KID _Entity.Entry_ID 17427 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name p21_kinase_inhibitory_domain _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 ; RQNPCGSKACRRLFGPVDSE QLSRDCDALMAGCIQEARER WNFDFVTETPLEGDFAWERV RGLGLPKLYLPTGPRR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 . _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 DBJ BAD93118 . "Cyclin-dependent kinase variant [Homo sapiens]" . . . . . 100.00 191 97.37 98.68 6.23e-46 . . . . 17427 1 2 no DBJ BAE88691 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 164 98.68 98.68 1.96e-46 . . . . 17427 1 3 no DBJ BAG10980 . "cyclin-dependent kinase inhibitor 1 [synthetic construct]" . . . . . 100.00 164 97.37 98.68 3.84e-46 . . . . 17427 1 4 no DBJ BAG61011 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 198 98.68 98.68 2.39e-45 . . . . 17427 1 5 no DBJ BAG70104 . "cyclin-dependent kinase inhibitor 1A [Homo sapiens]" . . . . . 100.00 164 100.00 100.00 1.83e-47 . . . . 17427 1 6 no EMBL CAG38770 . "CDKN1A [Homo sapiens]" . . . . . 100.00 164 100.00 100.00 1.83e-47 . . . . 17427 1 7 no EMBL CAL37589 . "hypothetical protein [synthetic construct]" . . . . . 100.00 164 100.00 100.00 1.83e-47 . . . . 17427 1 8 no EMBL CAL37798 . "hypothetical protein [synthetic construct]" . . . . . 100.00 164 100.00 100.00 1.97e-47 . . . . 17427 1 9 no GB AAA16109 . "cyclin-dependent kinase inhibitor [Homo sapiens]" . . . . . 100.00 164 100.00 100.00 1.83e-47 . . . . 17427 1 10 no GB AAA19811 . "putative DNA synthesis inhibitor [Homo sapiens]" . . . . . 100.00 164 100.00 100.00 1.83e-47 . . . . 17427 1 11 no GB AAA85641 . "alternate gene name=WAF1 [Homo sapiens]" . . . . . 100.00 164 100.00 100.00 1.83e-47 . . . . 17427 1 12 no GB AAB29246 . "p21 [Homo sapiens]" . . . . . 100.00 164 100.00 100.00 1.83e-47 . . . . 17427 1 13 no GB AAB59559 . "cyclin-dependent kinase, partial [Homo sapiens]" . . . . . 100.00 181 98.68 98.68 1.95e-46 . . . . 17427 1 14 no PRF 2002363A . "cyclin kinase inhibitor p21" . . . . . 100.00 164 100.00 100.00 1.83e-47 . . . . 17427 1 15 no REF NP_000380 . "cyclin-dependent kinase inhibitor 1 isoform 1 [Homo sapiens]" . . . . . 100.00 164 100.00 100.00 1.83e-47 . . . . 17427 1 16 no REF NP_001181651 . "cyclin-dependent kinase inhibitor 1 [Macaca mulatta]" . . . . . 100.00 164 98.68 98.68 1.96e-46 . . . . 17427 1 17 no REF NP_001207706 . "cyclin-dependent kinase inhibitor 1 isoform 1 [Homo sapiens]" . . . . . 100.00 164 100.00 100.00 1.83e-47 . . . . 17427 1 18 no REF NP_001207707 . "cyclin-dependent kinase inhibitor 1 isoform 1 [Homo sapiens]" . . . . . 100.00 164 100.00 100.00 1.83e-47 . . . . 17427 1 19 no REF NP_001278478 . "cyclin-dependent kinase inhibitor 1 isoform 2 [Homo sapiens]" . . . . . 100.00 198 100.00 100.00 9.73e-47 . . . . 17427 1 20 no SP P38936 . "RecName: Full=Cyclin-dependent kinase inhibitor 1; AltName: Full=CDK-interacting protein 1; AltName: Full=Melanoma differentiat" . . . . . 100.00 164 100.00 100.00 1.83e-47 . . . . 17427 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 9 ARG . 17427 1 2 10 GLN . 17427 1 3 11 ASN . 17427 1 4 12 PRO . 17427 1 5 13 CYS . 17427 1 6 14 GLY . 17427 1 7 15 SER . 17427 1 8 16 LYS . 17427 1 9 17 ALA . 17427 1 10 18 CYS . 17427 1 11 19 ARG . 17427 1 12 20 ARG . 17427 1 13 21 LEU . 17427 1 14 22 PHE . 17427 1 15 23 GLY . 17427 1 16 24 PRO . 17427 1 17 25 VAL . 17427 1 18 26 ASP . 17427 1 19 27 SER . 17427 1 20 28 GLU . 17427 1 21 29 GLN . 17427 1 22 30 LEU . 17427 1 23 31 SER . 17427 1 24 32 ARG . 17427 1 25 33 ASP . 17427 1 26 34 CYS . 17427 1 27 35 ASP . 17427 1 28 36 ALA . 17427 1 29 37 LEU . 17427 1 30 38 MET . 17427 1 31 39 ALA . 17427 1 32 40 GLY . 17427 1 33 41 CYS . 17427 1 34 42 ILE . 17427 1 35 43 GLN . 17427 1 36 44 GLU . 17427 1 37 45 ALA . 17427 1 38 46 ARG . 17427 1 39 47 GLU . 17427 1 40 48 ARG . 17427 1 41 49 TRP . 17427 1 42 50 ASN . 17427 1 43 51 PHE . 17427 1 44 52 ASP . 17427 1 45 53 PHE . 17427 1 46 54 VAL . 17427 1 47 55 THR . 17427 1 48 56 GLU . 17427 1 49 57 THR . 17427 1 50 58 PRO . 17427 1 51 59 LEU . 17427 1 52 60 GLU . 17427 1 53 61 GLY . 17427 1 54 62 ASP . 17427 1 55 63 PHE . 17427 1 56 64 ALA . 17427 1 57 65 TRP . 17427 1 58 66 GLU . 17427 1 59 67 ARG . 17427 1 60 68 VAL . 17427 1 61 69 ARG . 17427 1 62 70 GLY . 17427 1 63 71 LEU . 17427 1 64 72 GLY . 17427 1 65 73 LEU . 17427 1 66 74 PRO . 17427 1 67 75 LYS . 17427 1 68 76 LEU . 17427 1 69 77 TYR . 17427 1 70 78 LEU . 17427 1 71 79 PRO . 17427 1 72 80 THR . 17427 1 73 81 GLY . 17427 1 74 82 PRO . 17427 1 75 83 ARG . 17427 1 76 84 ARG . 17427 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 . ARG 1 1 17427 1 . GLN 2 2 17427 1 . ASN 3 3 17427 1 . PRO 4 4 17427 1 . CYS 5 5 17427 1 . GLY 6 6 17427 1 . SER 7 7 17427 1 . LYS 8 8 17427 1 . ALA 9 9 17427 1 . CYS 10 10 17427 1 . ARG 11 11 17427 1 . ARG 12 12 17427 1 . LEU 13 13 17427 1 . PHE 14 14 17427 1 . GLY 15 15 17427 1 . PRO 16 16 17427 1 . VAL 17 17 17427 1 . ASP 18 18 17427 1 . SER 19 19 17427 1 . GLU 20 20 17427 1 . GLN 21 21 17427 1 . LEU 22 22 17427 1 . SER 23 23 17427 1 . ARG 24 24 17427 1 . ASP 25 25 17427 1 . CYS 26 26 17427 1 . ASP 27 27 17427 1 . ALA 28 28 17427 1 . LEU 29 29 17427 1 . MET 30 30 17427 1 . ALA 31 31 17427 1 . GLY 32 32 17427 1 . CYS 33 33 17427 1 . ILE 34 34 17427 1 . GLN 35 35 17427 1 . GLU 36 36 17427 1 . ALA 37 37 17427 1 . ARG 38 38 17427 1 . GLU 39 39 17427 1 . ARG 40 40 17427 1 . TRP 41 41 17427 1 . ASN 42 42 17427 1 . PHE 43 43 17427 1 . ASP 44 44 17427 1 . PHE 45 45 17427 1 . VAL 46 46 17427 1 . THR 47 47 17427 1 . GLU 48 48 17427 1 . THR 49 49 17427 1 . PRO 50 50 17427 1 . LEU 51 51 17427 1 . GLU 52 52 17427 1 . GLY 53 53 17427 1 . ASP 54 54 17427 1 . PHE 55 55 17427 1 . ALA 56 56 17427 1 . TRP 57 57 17427 1 . GLU 58 58 17427 1 . ARG 59 59 17427 1 . VAL 60 60 17427 1 . ARG 61 61 17427 1 . GLY 62 62 17427 1 . LEU 63 63 17427 1 . GLY 64 64 17427 1 . LEU 65 65 17427 1 . PRO 66 66 17427 1 . LYS 67 67 17427 1 . LEU 68 68 17427 1 . TYR 69 69 17427 1 . LEU 70 70 17427 1 . PRO 71 71 17427 1 . THR 72 72 17427 1 . GLY 73 73 17427 1 . PRO 74 74 17427 1 . ARG 75 75 17427 1 . ARG 76 76 17427 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 17427 _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 $p21-KID . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17427 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 17427 _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 $p21-KID . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . 562 Escherichia coli . . . . . . . . . . . . . . . . pET21 . . . . . . 17427 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17427 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 20 mM potassium phosphate, pH 6.5, 50 mM arginine, 8% v/v 2H2O, 5 mM DTT and 0.02% w/v sodium azide ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'p21 kinase inhibitory domain' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $p21-KID . . 0.3 . . mM . . . . 17427 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 17427 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; The NMR buffer for all studies was 20 mM potassium phosphate, pH 6.5, 50 mM arginine, 8% v/v 2H2O, 5 mM DTT and 0.02% w/v sodium azide. All NMR experiments were performed at 35 C using a Bruker Avance 800 MHz spectrometer equipped with cryogenically-cooled triple resonance z-gradient probe. ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 17427 1 pH 6.5 . pH 17427 1 pressure 1 . atm 17427 1 temperature 308.15 . K 17427 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 17427 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17427 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17427 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17427 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17427 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker AMX . 800 . . . 17427 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 17427 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17427 1 2 '3D TROSY-HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17427 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17427 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 17427 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 17427 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 17427 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 17427 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 17427 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 17427 1 2 '3D TROSY-HNCA' . . . 17427 1 3 '3D HNCACB' . . . 17427 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 GLN CA C 13 56.0 . . . . . . . 10 GLN CA . 17427 1 2 . 1 1 3 3 ASN H H 1 8.0 . . . . . . . 11 ASN H . 17427 1 3 . 1 1 3 3 ASN CA C 13 57.5 . . . . . . . 11 ASN CA . 17427 1 4 . 1 1 3 3 ASN N N 15 125.9 . . . . . . . 11 ASN N . 17427 1 5 . 1 1 4 4 PRO CA C 13 63.8 . . . . . . . 12 PRO CA . 17427 1 6 . 1 1 5 5 CYS H H 1 8.3 . . . . . . . 13 CYS H . 17427 1 7 . 1 1 5 5 CYS CA C 13 58.7 . . . . . . . 13 CYS CA . 17427 1 8 . 1 1 5 5 CYS N N 15 118.7 . . . . . . . 13 CYS N . 17427 1 9 . 1 1 6 6 GLY H H 1 8.2 . . . . . . . 14 GLY H . 17427 1 10 . 1 1 6 6 GLY CA C 13 45.3 . . . . . . . 14 GLY CA . 17427 1 11 . 1 1 6 6 GLY N N 15 111.4 . . . . . . . 14 GLY N . 17427 1 12 . 1 1 7 7 SER H H 1 8.0 . . . . . . . 15 SER H . 17427 1 13 . 1 1 7 7 SER CA C 13 58.0 . . . . . . . 15 SER CA . 17427 1 14 . 1 1 7 7 SER N N 15 115.7 . . . . . . . 15 SER N . 17427 1 15 . 1 1 8 8 LYS H H 1 8.8 . . . . . . . 16 LYS H . 17427 1 16 . 1 1 8 8 LYS CA C 13 58.1 . . . . . . . 16 LYS CA . 17427 1 17 . 1 1 8 8 LYS N N 15 127.3 . . . . . . . 16 LYS N . 17427 1 18 . 1 1 9 9 ALA H H 1 8.3 . . . . . . . 17 ALA H . 17427 1 19 . 1 1 9 9 ALA CA C 13 53.1 . . . . . . . 17 ALA CA . 17427 1 20 . 1 1 9 9 ALA N N 15 120.5 . . . . . . . 17 ALA N . 17427 1 21 . 1 1 10 10 CYS H H 1 7.2 . . . . . . . 18 CYS H . 17427 1 22 . 1 1 10 10 CYS CA C 13 58.0 . . . . . . . 18 CYS CA . 17427 1 23 . 1 1 10 10 CYS N N 15 120.5 . . . . . . . 18 CYS N . 17427 1 24 . 1 1 11 11 ARG H H 1 8.0 . . . . . . . 19 ARG H . 17427 1 25 . 1 1 11 11 ARG CA C 13 55.7 . . . . . . . 19 ARG CA . 17427 1 26 . 1 1 11 11 ARG N N 15 126.4 . . . . . . . 19 ARG N . 17427 1 27 . 1 1 12 12 ARG H H 1 8.6 . . . . . . . 20 ARG H . 17427 1 28 . 1 1 12 12 ARG CA C 13 54.7 . . . . . . . 20 ARG CA . 17427 1 29 . 1 1 12 12 ARG N N 15 124.7 . . . . . . . 20 ARG N . 17427 1 30 . 1 1 13 13 LEU CA C 13 57.5 . . . . . . . 21 LEU CA . 17427 1 31 . 1 1 14 14 PHE H H 1 8.4 . . . . . . . 22 PHE H . 17427 1 32 . 1 1 14 14 PHE CA C 13 55.9 . . . . . . . 22 PHE CA . 17427 1 33 . 1 1 14 14 PHE N N 15 116.4 . . . . . . . 22 PHE N . 17427 1 34 . 1 1 15 15 GLY H H 1 8.2 . . . . . . . 23 GLY H . 17427 1 35 . 1 1 15 15 GLY N N 15 107.3 . . . . . . . 23 GLY N . 17427 1 36 . 1 1 16 16 PRO CA C 13 62.7 . . . . . . . 24 PRO CA . 17427 1 37 . 1 1 17 17 VAL H H 1 8.3 . . . . . . . 25 VAL H . 17427 1 38 . 1 1 17 17 VAL CA C 13 61.1 . . . . . . . 25 VAL CA . 17427 1 39 . 1 1 17 17 VAL N N 15 119.8 . . . . . . . 25 VAL N . 17427 1 40 . 1 1 25 25 ASP H H 1 8.4 . . . . . . . 33 ASP H . 17427 1 41 . 1 1 25 25 ASP CA C 13 56.4 . . . . . . . 33 ASP CA . 17427 1 42 . 1 1 25 25 ASP N N 15 121.0 . . . . . . . 33 ASP N . 17427 1 43 . 1 1 27 27 ASP H H 1 8.2 . . . . . . . 35 ASP H . 17427 1 44 . 1 1 27 27 ASP CA C 13 47.8 . . . . . . . 35 ASP CA . 17427 1 45 . 1 1 27 27 ASP N N 15 121.5 . . . . . . . 35 ASP N . 17427 1 46 . 1 1 28 28 ALA H H 1 8.1 . . . . . . . 36 ALA H . 17427 1 47 . 1 1 28 28 ALA CA C 13 54.8 . . . . . . . 36 ALA CA . 17427 1 48 . 1 1 28 28 ALA N N 15 122.8 . . . . . . . 36 ALA N . 17427 1 49 . 1 1 29 29 LEU H H 1 7.8 . . . . . . . 37 LEU H . 17427 1 50 . 1 1 29 29 LEU CA C 13 57.2 . . . . . . . 37 LEU CA . 17427 1 51 . 1 1 29 29 LEU N N 15 120.2 . . . . . . . 37 LEU N . 17427 1 52 . 1 1 30 30 MET H H 1 8.1 . . . . . . . 38 MET H . 17427 1 53 . 1 1 30 30 MET CA C 13 57.4 . . . . . . . 38 MET CA . 17427 1 54 . 1 1 30 30 MET N N 15 118.2 . . . . . . . 38 MET N . 17427 1 55 . 1 1 31 31 ALA H H 1 8.0 . . . . . . . 39 ALA H . 17427 1 56 . 1 1 31 31 ALA CA C 13 54.7 . . . . . . . 39 ALA CA . 17427 1 57 . 1 1 31 31 ALA N N 15 122.3 . . . . . . . 39 ALA N . 17427 1 58 . 1 1 32 32 GLY H H 1 7.8 . . . . . . . 40 GLY H . 17427 1 59 . 1 1 32 32 GLY CA C 13 44.8 . . . . . . . 40 GLY CA . 17427 1 60 . 1 1 32 32 GLY N N 15 107.7 . . . . . . . 40 GLY N . 17427 1 61 . 1 1 34 34 ILE H H 1 7.9 . . . . . . . 42 ILE H . 17427 1 62 . 1 1 34 34 ILE CA C 13 64.2 . . . . . . . 42 ILE CA . 17427 1 63 . 1 1 34 34 ILE N N 15 122.8 . . . . . . . 42 ILE N . 17427 1 64 . 1 1 35 35 GLN H H 1 7.9 . . . . . . . 43 GLN H . 17427 1 65 . 1 1 35 35 GLN CA C 13 59.0 . . . . . . . 43 GLN CA . 17427 1 66 . 1 1 35 35 GLN N N 15 122.1 . . . . . . . 43 GLN N . 17427 1 67 . 1 1 36 36 GLU H H 1 8.2 . . . . . . . 44 GLU H . 17427 1 68 . 1 1 36 36 GLU CA C 13 59.5 . . . . . . . 44 GLU CA . 17427 1 69 . 1 1 36 36 GLU N N 15 119.8 . . . . . . . 44 GLU N . 17427 1 70 . 1 1 37 37 ALA H H 1 7.9 . . . . . . . 45 ALA H . 17427 1 71 . 1 1 37 37 ALA CA C 13 55.3 . . . . . . . 45 ALA CA . 17427 1 72 . 1 1 37 37 ALA N N 15 122.7 . . . . . . . 45 ALA N . 17427 1 73 . 1 1 38 38 ARG H H 1 8.0 . . . . . . . 46 ARG H . 17427 1 74 . 1 1 38 38 ARG CA C 13 58.7 . . . . . . . 46 ARG CA . 17427 1 75 . 1 1 38 38 ARG N N 15 120.7 . . . . . . . 46 ARG N . 17427 1 76 . 1 1 39 39 GLU H H 1 7.6 . . . . . . . 47 GLU H . 17427 1 77 . 1 1 39 39 GLU CA C 13 58.4 . . . . . . . 47 GLU CA . 17427 1 78 . 1 1 39 39 GLU N N 15 115.8 . . . . . . . 47 GLU N . 17427 1 79 . 1 1 40 40 ARG H H 1 8.1 . . . . . . . 48 ARG H . 17427 1 80 . 1 1 40 40 ARG CA C 13 59.4 . . . . . . . 48 ARG CA . 17427 1 81 . 1 1 40 40 ARG N N 15 121.0 . . . . . . . 48 ARG N . 17427 1 82 . 1 1 41 41 TRP H H 1 7.9 . . . . . . . 49 TRP H . 17427 1 83 . 1 1 41 41 TRP CA C 13 55.7 . . . . . . . 49 TRP CA . 17427 1 84 . 1 1 41 41 TRP CB C 13 29.9 . . . . . . . 49 TRP CB . 17427 1 85 . 1 1 41 41 TRP N N 15 115.0 . . . . . . . 49 TRP N . 17427 1 86 . 1 1 42 42 ASN H H 1 7.9 . . . . . . . 50 ASN H . 17427 1 87 . 1 1 42 42 ASN CA C 13 54.4 . . . . . . . 50 ASN CA . 17427 1 88 . 1 1 42 42 ASN CB C 13 40.0 . . . . . . . 50 ASN CB . 17427 1 89 . 1 1 42 42 ASN N N 15 117.6 . . . . . . . 50 ASN N . 17427 1 90 . 1 1 43 43 PHE H H 1 7.3 . . . . . . . 51 PHE H . 17427 1 91 . 1 1 43 43 PHE CA C 13 57.4 . . . . . . . 51 PHE CA . 17427 1 92 . 1 1 43 43 PHE CB C 13 42.2 . . . . . . . 51 PHE CB . 17427 1 93 . 1 1 43 43 PHE N N 15 118.4 . . . . . . . 51 PHE N . 17427 1 94 . 1 1 44 44 ASP H H 1 7.6 . . . . . . . 52 ASP H . 17427 1 95 . 1 1 44 44 ASP CA C 13 52.1 . . . . . . . 52 ASP CA . 17427 1 96 . 1 1 44 44 ASP CB C 13 40.5 . . . . . . . 52 ASP CB . 17427 1 97 . 1 1 44 44 ASP N N 15 123.4 . . . . . . . 52 ASP N . 17427 1 98 . 1 1 45 45 PHE H H 1 8.0 . . . . . . . 53 PHE H . 17427 1 99 . 1 1 45 45 PHE CA C 13 61.4 . . . . . . . 53 PHE CA . 17427 1 100 . 1 1 45 45 PHE CB C 13 40.1 . . . . . . . 53 PHE CB . 17427 1 101 . 1 1 45 45 PHE N N 15 124.6 . . . . . . . 53 PHE N . 17427 1 102 . 1 1 46 46 VAL H H 1 8.2 . . . . . . . 54 VAL H . 17427 1 103 . 1 1 46 46 VAL CA C 13 66.7 . . . . . . . 54 VAL CA . 17427 1 104 . 1 1 46 46 VAL CB C 13 30.6 . . . . . . . 54 VAL CB . 17427 1 105 . 1 1 46 46 VAL N N 15 119.4 . . . . . . . 54 VAL N . 17427 1 106 . 1 1 47 47 THR H H 1 7.2 . . . . . . . 55 THR H . 17427 1 107 . 1 1 47 47 THR CB C 13 69.8 . . . . . . . 55 THR CB . 17427 1 108 . 1 1 47 47 THR N N 15 108.4 . . . . . . . 55 THR N . 17427 1 109 . 1 1 48 48 GLU H H 1 7.6 . . . . . . . 56 GLU H . 17427 1 110 . 1 1 48 48 GLU CA C 13 56.9 . . . . . . . 56 GLU CA . 17427 1 111 . 1 1 48 48 GLU CB C 13 28.6 . . . . . . . 56 GLU CB . 17427 1 112 . 1 1 48 48 GLU N N 15 124.0 . . . . . . . 56 GLU N . 17427 1 113 . 1 1 49 49 THR H H 1 6.7 . . . . . . . 57 THR H . 17427 1 114 . 1 1 49 49 THR CA C 13 58.3 . . . . . . . 57 THR CA . 17427 1 115 . 1 1 49 49 THR CB C 13 71.4 . . . . . . . 57 THR CB . 17427 1 116 . 1 1 49 49 THR N N 15 113.6 . . . . . . . 57 THR N . 17427 1 117 . 1 1 50 50 PRO CA C 13 62.9 . . . . . . . 58 PRO CA . 17427 1 118 . 1 1 50 50 PRO CB C 13 29.4 . . . . . . . 58 PRO CB . 17427 1 119 . 1 1 51 51 LEU H H 1 7.9 . . . . . . . 59 LEU H . 17427 1 120 . 1 1 51 51 LEU CA C 13 52.4 . . . . . . . 59 LEU CA . 17427 1 121 . 1 1 51 51 LEU CB C 13 43.0 . . . . . . . 59 LEU CB . 17427 1 122 . 1 1 51 51 LEU N N 15 121.4 . . . . . . . 59 LEU N . 17427 1 123 . 1 1 52 52 GLU H H 1 8.3 . . . . . . . 60 GLU H . 17427 1 124 . 1 1 52 52 GLU CA C 13 56.6 . . . . . . . 60 GLU CA . 17427 1 125 . 1 1 52 52 GLU CB C 13 29.6 . . . . . . . 60 GLU CB . 17427 1 126 . 1 1 52 52 GLU N N 15 121.8 . . . . . . . 60 GLU N . 17427 1 127 . 1 1 53 53 GLY H H 1 8.1 . . . . . . . 61 GLY H . 17427 1 128 . 1 1 53 53 GLY CA C 13 45.6 . . . . . . . 61 GLY CA . 17427 1 129 . 1 1 53 53 GLY N N 15 111.6 . . . . . . . 61 GLY N . 17427 1 130 . 1 1 54 54 ASP H H 1 8.3 . . . . . . . 62 ASP H . 17427 1 131 . 1 1 54 54 ASP CA C 13 57.5 . . . . . . . 62 ASP CA . 17427 1 132 . 1 1 54 54 ASP CB C 13 40.2 . . . . . . . 62 ASP CB . 17427 1 133 . 1 1 54 54 ASP N N 15 121.3 . . . . . . . 62 ASP N . 17427 1 134 . 1 1 55 55 PHE H H 1 9.1 . . . . . . . 63 PHE H . 17427 1 135 . 1 1 55 55 PHE CA C 13 59.6 . . . . . . . 63 PHE CA . 17427 1 136 . 1 1 55 55 PHE CB C 13 36.8 . . . . . . . 63 PHE CB . 17427 1 137 . 1 1 55 55 PHE N N 15 116.8 . . . . . . . 63 PHE N . 17427 1 138 . 1 1 56 56 ALA H H 1 8.3 . . . . . . . 64 ALA H . 17427 1 139 . 1 1 56 56 ALA CA C 13 50.6 . . . . . . . 64 ALA CA . 17427 1 140 . 1 1 56 56 ALA CB C 13 17.2 . . . . . . . 64 ALA CB . 17427 1 141 . 1 1 56 56 ALA N N 15 129.1 . . . . . . . 64 ALA N . 17427 1 142 . 1 1 57 57 TRP H H 1 8.0 . . . . . . . 65 TRP H . 17427 1 143 . 1 1 57 57 TRP CA C 13 59.0 . . . . . . . 65 TRP CA . 17427 1 144 . 1 1 57 57 TRP CB C 13 31.2 . . . . . . . 65 TRP CB . 17427 1 145 . 1 1 57 57 TRP N N 15 126.4 . . . . . . . 65 TRP N . 17427 1 146 . 1 1 58 58 GLU H H 1 10.0 . . . . . . . 66 GLU H . 17427 1 147 . 1 1 58 58 GLU CA C 13 55.0 . . . . . . . 66 GLU CA . 17427 1 148 . 1 1 58 58 GLU CB C 13 33.2 . . . . . . . 66 GLU CB . 17427 1 149 . 1 1 58 58 GLU N N 15 123.0 . . . . . . . 66 GLU N . 17427 1 150 . 1 1 59 59 ARG H H 1 8.5 . . . . . . . 67 ARG H . 17427 1 151 . 1 1 59 59 ARG CA C 13 55.1 . . . . . . . 67 ARG CA . 17427 1 152 . 1 1 59 59 ARG CB C 13 30.6 . . . . . . . 67 ARG CB . 17427 1 153 . 1 1 59 59 ARG N N 15 123.1 . . . . . . . 67 ARG N . 17427 1 154 . 1 1 60 60 VAL H H 1 9.1 . . . . . . . 68 VAL H . 17427 1 155 . 1 1 60 60 VAL CA C 13 59.6 . . . . . . . 68 VAL CA . 17427 1 156 . 1 1 60 60 VAL CB C 13 33.8 . . . . . . . 68 VAL CB . 17427 1 157 . 1 1 60 60 VAL N N 15 123.0 . . . . . . . 68 VAL N . 17427 1 158 . 1 1 61 61 ARG H H 1 8.4 . . . . . . . 69 ARG H . 17427 1 159 . 1 1 61 61 ARG CA C 13 56.6 . . . . . . . 69 ARG CA . 17427 1 160 . 1 1 61 61 ARG CB C 13 29.8 . . . . . . . 69 ARG CB . 17427 1 161 . 1 1 61 61 ARG N N 15 122.6 . . . . . . . 69 ARG N . 17427 1 162 . 1 1 62 62 GLY H H 1 8.3 . . . . . . . 70 GLY H . 17427 1 163 . 1 1 62 62 GLY CA C 13 46.4 . . . . . . . 70 GLY CA . 17427 1 164 . 1 1 62 62 GLY N N 15 109.5 . . . . . . . 70 GLY N . 17427 1 165 . 1 1 63 63 LEU H H 1 7.3 . . . . . . . 71 LEU H . 17427 1 166 . 1 1 63 63 LEU CA C 13 56.8 . . . . . . . 71 LEU CA . 17427 1 167 . 1 1 63 63 LEU CB C 13 41.3 . . . . . . . 71 LEU CB . 17427 1 168 . 1 1 63 63 LEU N N 15 120.7 . . . . . . . 71 LEU N . 17427 1 169 . 1 1 64 64 GLY H H 1 8.6 . . . . . . . 72 GLY H . 17427 1 170 . 1 1 64 64 GLY CA C 13 45.4 . . . . . . . 72 GLY CA . 17427 1 171 . 1 1 64 64 GLY N N 15 123.0 . . . . . . . 72 GLY N . 17427 1 172 . 1 1 65 65 LEU H H 1 7.7 . . . . . . . 73 LEU H . 17427 1 173 . 1 1 65 65 LEU CA C 13 53.3 . . . . . . . 73 LEU CA . 17427 1 174 . 1 1 65 65 LEU CB C 13 41.3 . . . . . . . 73 LEU CB . 17427 1 175 . 1 1 65 65 LEU N N 15 122.3 . . . . . . . 73 LEU N . 17427 1 176 . 1 1 66 66 PRO CA C 13 63.7 . . . . . . . 74 PRO CA . 17427 1 177 . 1 1 67 67 LYS H H 1 8.9 . . . . . . . 75 LYS H . 17427 1 178 . 1 1 67 67 LYS CA C 13 58.7 . . . . . . . 75 LYS CA . 17427 1 179 . 1 1 67 67 LYS CB C 13 31.0 . . . . . . . 75 LYS CB . 17427 1 180 . 1 1 67 67 LYS N N 15 123.8 . . . . . . . 75 LYS N . 17427 1 181 . 1 1 68 68 LEU H H 1 7.6 . . . . . . . 76 LEU H . 17427 1 182 . 1 1 68 68 LEU CA C 13 57.2 . . . . . . . 76 LEU CA . 17427 1 183 . 1 1 68 68 LEU CB C 13 41.8 . . . . . . . 76 LEU CB . 17427 1 184 . 1 1 68 68 LEU N N 15 120.0 . . . . . . . 76 LEU N . 17427 1 185 . 1 1 69 69 TYR H H 1 6.8 . . . . . . . 77 TYR H . 17427 1 186 . 1 1 69 69 TYR CA C 13 58.7 . . . . . . . 77 TYR CA . 17427 1 187 . 1 1 69 69 TYR CB C 13 38.6 . . . . . . . 77 TYR CB . 17427 1 188 . 1 1 69 69 TYR N N 15 110.5 . . . . . . . 77 TYR N . 17427 1 189 . 1 1 70 70 LEU H H 1 7.5 . . . . . . . 78 LEU H . 17427 1 190 . 1 1 70 70 LEU CA C 13 53.5 . . . . . . . 78 LEU CA . 17427 1 191 . 1 1 70 70 LEU CB C 13 39.4 . . . . . . . 78 LEU CB . 17427 1 192 . 1 1 70 70 LEU N N 15 118.2 . . . . . . . 78 LEU N . 17427 1 193 . 1 1 71 71 PRO CA C 13 63.0 . . . . . . . 79 PRO CA . 17427 1 194 . 1 1 72 72 THR H H 1 8.3 . . . . . . . 80 THR H . 17427 1 195 . 1 1 72 72 THR CA C 13 60.4 . . . . . . . 80 THR CA . 17427 1 196 . 1 1 72 72 THR CB C 13 71.1 . . . . . . . 80 THR CB . 17427 1 197 . 1 1 72 72 THR N N 15 113.6 . . . . . . . 80 THR N . 17427 1 198 . 1 1 73 73 GLY H H 1 8.2 . . . . . . . 81 GLY H . 17427 1 199 . 1 1 73 73 GLY CA C 13 44.8 . . . . . . . 81 GLY CA . 17427 1 200 . 1 1 73 73 GLY N N 15 110.8 . . . . . . . 81 GLY N . 17427 1 201 . 1 1 74 74 PRO CA C 13 63.0 . . . . . . . 82 PRO CA . 17427 1 202 . 1 1 74 74 PRO CB C 13 30.3 . . . . . . . 82 PRO CB . 17427 1 203 . 1 1 75 75 ARG H H 1 8.7 . . . . . . . 83 ARG H . 17427 1 204 . 1 1 75 75 ARG CA C 13 56.1 . . . . . . . 83 ARG CA . 17427 1 205 . 1 1 75 75 ARG CB C 13 34.1 . . . . . . . 83 ARG CB . 17427 1 206 . 1 1 75 75 ARG N N 15 122.6 . . . . . . . 83 ARG N . 17427 1 stop_ save_