data_25167 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25167 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for CS domain of human Shq1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-08-20 _Entry.Accession_date 2014-08-20 _Entry.Last_release_date 2015-10-23 _Entry.Original_release_date 2015-10-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Backbone 1H, 13C, and 15N Chemical Shift Assignments for CS domain of human Shq1' _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 Mahavir Singh . . . 25167 2 Zhonghua Wang . . . 25167 3 Duilio Cascio . . . 25167 4 Juli Feigon . . . 25167 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25167 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 261 25167 '15N chemical shifts' 86 25167 '1H chemical shifts' 86 25167 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 . . 2015-10-23 . original BMRB . 25167 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19910 'Solution structure of the P22S mutant of N-terminal CS domain of human Shq1' 25167 PDB 2MNW 'Solution structure of the P22S mutant of N-terminal CS domain of human Shq1' 25167 PDB 4PBD 'Crystal structure of the N-terminal CS domain of human Shq1' 25167 PDB 4PCK 'Crystal structure of the P22S mutant of N-terminal CS domain of human Shq1' 25167 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25167 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25553844 _Citation.Full_citation . _Citation.Title ; Structure and interactions of the CS domain of human H/ACA RNP assembly protein Shq1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 427 _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 807 _Citation.Page_last 823 _Citation.Year 2015 _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 Mahavir Singh . . . 25167 1 2 Zhonghua Wang . . . 25167 1 3 Duilio Cascio . . . 25167 1 4 Juli Feigon . . . 25167 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Dyskeratosis Congenita' 25167 1 HADDOCK 25167 1 NMR 25167 1 RNP 25167 1 Shq1 25167 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25167 _Assembly.ID 1 _Assembly.Name 'Human Shq1 CS domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Human Shq1 CS domain' 1 $Human_Shq1_CS_domain A . yes native no no . . . 25167 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Assembly factor for H/ACA RNP' 25167 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Human_Shq1_CS_domain _Entity.Sf_category entity _Entity.Sf_framecode Human_Shq1_CS_domain _Entity.Entry_ID 25167 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Human_Shq1_CS_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 ; GSTAIGMKETAAAKFERQHM DSPDLGTGGGSGDDDDKMLT PAFDLSQDPDFLTIAIRVPY ARVSEFDVYFEGSDFKFYAK PYFLRLTLPGRIVENGSEQG SYDADKGIFTIRLPKETPGQ HFEGLNMLTALLA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'GSTAIGMKETAAAKFERQHMDSPDLGTGGGSGDDDDK (residues -37 to -1) are from the vector after GST tag cleavage' _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 133 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 BMRB 19910 . P22S_mutant_of_human_Shq1_CS_domain . . . . . 100.00 133 99.25 99.25 2.34e-89 . . . . 25167 1 2 no PDB 2MNW . "Solution Structure Of The P22s Mutant Of N-terminal Cs Domain Of Human Shq1" . . . . . 100.00 133 99.25 99.25 2.34e-89 . . . . 25167 1 3 no PDB 4PBD . "Crystal Structure Of The N-terminal Cs Domain Of Human Shq1" . . . . . 75.94 110 98.02 98.02 5.83e-64 . . . . 25167 1 4 no PDB 4PCK . "Crystal Structure Of The P22s Mutant Of N-terminal Cs Domain Of Human Shq1" . . . . . 75.94 110 99.01 99.01 4.27e-65 . . . . 25167 1 5 no GB AAH17204 . "SHQ1 homolog (S. cerevisiae) [Homo sapiens]" . . . . . 72.18 577 100.00 100.00 5.85e-59 . . . . 25167 1 6 no GB AAH17274 . "SHQ1 homolog (S. cerevisiae) [Homo sapiens]" . . . . . 72.18 577 100.00 100.00 5.85e-59 . . . . 25167 1 7 no GB AAH25270 . "SHQ1 homolog (S. cerevisiae) [Homo sapiens]" . . . . . 72.18 577 100.00 100.00 5.85e-59 . . . . 25167 1 8 no GB AAH32671 . "SHQ1 homolog (S. cerevisiae) [Homo sapiens]" . . . . . 72.18 577 100.00 100.00 5.85e-59 . . . . 25167 1 9 no GB AAH39830 . "SHQ1 homolog (S. cerevisiae) [Homo sapiens]" . . . . . 72.18 577 100.00 100.00 5.85e-59 . . . . 25167 1 10 no REF NP_060600 . "protein SHQ1 homolog [Homo sapiens]" . . . . . 72.18 577 100.00 100.00 5.85e-59 . . . . 25167 1 11 no REF XP_001082636 . "PREDICTED: protein SHQ1 homolog isoform 2 [Macaca mulatta]" . . . . . 72.18 577 100.00 100.00 5.85e-59 . . . . 25167 1 12 no REF XP_001141951 . "PREDICTED: protein SHQ1 homolog isoform X1 [Pan troglodytes]" . . . . . 72.18 577 100.00 100.00 7.84e-59 . . . . 25167 1 13 no REF XP_001493794 . "PREDICTED: protein SHQ1 homolog [Equus caballus]" . . . . . 72.18 590 97.92 98.96 2.88e-58 . . . . 25167 1 14 no REF XP_003132372 . "PREDICTED: protein SHQ1 homolog isoform X2 [Sus scrofa]" . . . . . 72.18 579 97.92 97.92 2.40e-57 . . . . 25167 1 15 no SP Q6PI26 . "RecName: Full=Protein SHQ1 homolog" . . . . . 72.18 577 100.00 100.00 5.85e-59 . . . . 25167 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 -36 GLY . 25167 1 2 -35 SER . 25167 1 3 -34 THR . 25167 1 4 -33 ALA . 25167 1 5 -32 ILE . 25167 1 6 -31 GLY . 25167 1 7 -30 MET . 25167 1 8 -29 LYS . 25167 1 9 -28 GLU . 25167 1 10 -27 THR . 25167 1 11 -26 ALA . 25167 1 12 -25 ALA . 25167 1 13 -24 ALA . 25167 1 14 -23 LYS . 25167 1 15 -22 PHE . 25167 1 16 -21 GLU . 25167 1 17 -20 ARG . 25167 1 18 -19 GLN . 25167 1 19 -18 HIS . 25167 1 20 -17 MET . 25167 1 21 -16 ASP . 25167 1 22 -15 SER . 25167 1 23 -14 PRO . 25167 1 24 -13 ASP . 25167 1 25 -12 LEU . 25167 1 26 -11 GLY . 25167 1 27 -10 THR . 25167 1 28 -9 GLY . 25167 1 29 -8 GLY . 25167 1 30 -7 GLY . 25167 1 31 -6 SER . 25167 1 32 -5 GLY . 25167 1 33 -4 ASP . 25167 1 34 -3 ASP . 25167 1 35 -2 ASP . 25167 1 36 -1 ASP . 25167 1 37 0 LYS . 25167 1 38 1 MET . 25167 1 39 2 LEU . 25167 1 40 3 THR . 25167 1 41 4 PRO . 25167 1 42 5 ALA . 25167 1 43 6 PHE . 25167 1 44 7 ASP . 25167 1 45 8 LEU . 25167 1 46 9 SER . 25167 1 47 10 GLN . 25167 1 48 11 ASP . 25167 1 49 12 PRO . 25167 1 50 13 ASP . 25167 1 51 14 PHE . 25167 1 52 15 LEU . 25167 1 53 16 THR . 25167 1 54 17 ILE . 25167 1 55 18 ALA . 25167 1 56 19 ILE . 25167 1 57 20 ARG . 25167 1 58 21 VAL . 25167 1 59 22 PRO . 25167 1 60 23 TYR . 25167 1 61 24 ALA . 25167 1 62 25 ARG . 25167 1 63 26 VAL . 25167 1 64 27 SER . 25167 1 65 28 GLU . 25167 1 66 29 PHE . 25167 1 67 30 ASP . 25167 1 68 31 VAL . 25167 1 69 32 TYR . 25167 1 70 33 PHE . 25167 1 71 34 GLU . 25167 1 72 35 GLY . 25167 1 73 36 SER . 25167 1 74 37 ASP . 25167 1 75 38 PHE . 25167 1 76 39 LYS . 25167 1 77 40 PHE . 25167 1 78 41 TYR . 25167 1 79 42 ALA . 25167 1 80 43 LYS . 25167 1 81 44 PRO . 25167 1 82 45 TYR . 25167 1 83 46 PHE . 25167 1 84 47 LEU . 25167 1 85 48 ARG . 25167 1 86 49 LEU . 25167 1 87 50 THR . 25167 1 88 51 LEU . 25167 1 89 52 PRO . 25167 1 90 53 GLY . 25167 1 91 54 ARG . 25167 1 92 55 ILE . 25167 1 93 56 VAL . 25167 1 94 57 GLU . 25167 1 95 58 ASN . 25167 1 96 59 GLY . 25167 1 97 60 SER . 25167 1 98 61 GLU . 25167 1 99 62 GLN . 25167 1 100 63 GLY . 25167 1 101 64 SER . 25167 1 102 65 TYR . 25167 1 103 66 ASP . 25167 1 104 67 ALA . 25167 1 105 68 ASP . 25167 1 106 69 LYS . 25167 1 107 70 GLY . 25167 1 108 71 ILE . 25167 1 109 72 PHE . 25167 1 110 73 THR . 25167 1 111 74 ILE . 25167 1 112 75 ARG . 25167 1 113 76 LEU . 25167 1 114 77 PRO . 25167 1 115 78 LYS . 25167 1 116 79 GLU . 25167 1 117 80 THR . 25167 1 118 81 PRO . 25167 1 119 82 GLY . 25167 1 120 83 GLN . 25167 1 121 84 HIS . 25167 1 122 85 PHE . 25167 1 123 86 GLU . 25167 1 124 87 GLY . 25167 1 125 88 LEU . 25167 1 126 89 ASN . 25167 1 127 90 MET . 25167 1 128 91 LEU . 25167 1 129 92 THR . 25167 1 130 93 ALA . 25167 1 131 94 LEU . 25167 1 132 95 LEU . 25167 1 133 96 ALA . 25167 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 25167 1 . SER 2 2 25167 1 . THR 3 3 25167 1 . ALA 4 4 25167 1 . ILE 5 5 25167 1 . GLY 6 6 25167 1 . MET 7 7 25167 1 . LYS 8 8 25167 1 . GLU 9 9 25167 1 . THR 10 10 25167 1 . ALA 11 11 25167 1 . ALA 12 12 25167 1 . ALA 13 13 25167 1 . LYS 14 14 25167 1 . PHE 15 15 25167 1 . GLU 16 16 25167 1 . ARG 17 17 25167 1 . GLN 18 18 25167 1 . HIS 19 19 25167 1 . MET 20 20 25167 1 . ASP 21 21 25167 1 . SER 22 22 25167 1 . PRO 23 23 25167 1 . ASP 24 24 25167 1 . LEU 25 25 25167 1 . GLY 26 26 25167 1 . THR 27 27 25167 1 . GLY 28 28 25167 1 . GLY 29 29 25167 1 . GLY 30 30 25167 1 . SER 31 31 25167 1 . GLY 32 32 25167 1 . ASP 33 33 25167 1 . ASP 34 34 25167 1 . ASP 35 35 25167 1 . ASP 36 36 25167 1 . LYS 37 37 25167 1 . MET 38 38 25167 1 . LEU 39 39 25167 1 . THR 40 40 25167 1 . PRO 41 41 25167 1 . ALA 42 42 25167 1 . PHE 43 43 25167 1 . ASP 44 44 25167 1 . LEU 45 45 25167 1 . SER 46 46 25167 1 . GLN 47 47 25167 1 . ASP 48 48 25167 1 . PRO 49 49 25167 1 . ASP 50 50 25167 1 . PHE 51 51 25167 1 . LEU 52 52 25167 1 . THR 53 53 25167 1 . ILE 54 54 25167 1 . ALA 55 55 25167 1 . ILE 56 56 25167 1 . ARG 57 57 25167 1 . VAL 58 58 25167 1 . PRO 59 59 25167 1 . TYR 60 60 25167 1 . ALA 61 61 25167 1 . ARG 62 62 25167 1 . VAL 63 63 25167 1 . SER 64 64 25167 1 . GLU 65 65 25167 1 . PHE 66 66 25167 1 . ASP 67 67 25167 1 . VAL 68 68 25167 1 . TYR 69 69 25167 1 . PHE 70 70 25167 1 . GLU 71 71 25167 1 . GLY 72 72 25167 1 . SER 73 73 25167 1 . ASP 74 74 25167 1 . PHE 75 75 25167 1 . LYS 76 76 25167 1 . PHE 77 77 25167 1 . TYR 78 78 25167 1 . ALA 79 79 25167 1 . LYS 80 80 25167 1 . PRO 81 81 25167 1 . TYR 82 82 25167 1 . PHE 83 83 25167 1 . LEU 84 84 25167 1 . ARG 85 85 25167 1 . LEU 86 86 25167 1 . THR 87 87 25167 1 . LEU 88 88 25167 1 . PRO 89 89 25167 1 . GLY 90 90 25167 1 . ARG 91 91 25167 1 . ILE 92 92 25167 1 . VAL 93 93 25167 1 . GLU 94 94 25167 1 . ASN 95 95 25167 1 . GLY 96 96 25167 1 . SER 97 97 25167 1 . GLU 98 98 25167 1 . GLN 99 99 25167 1 . GLY 100 100 25167 1 . SER 101 101 25167 1 . TYR 102 102 25167 1 . ASP 103 103 25167 1 . ALA 104 104 25167 1 . ASP 105 105 25167 1 . LYS 106 106 25167 1 . GLY 107 107 25167 1 . ILE 108 108 25167 1 . PHE 109 109 25167 1 . THR 110 110 25167 1 . ILE 111 111 25167 1 . ARG 112 112 25167 1 . LEU 113 113 25167 1 . PRO 114 114 25167 1 . LYS 115 115 25167 1 . GLU 116 116 25167 1 . THR 117 117 25167 1 . PRO 118 118 25167 1 . GLY 119 119 25167 1 . GLN 120 120 25167 1 . HIS 121 121 25167 1 . PHE 122 122 25167 1 . GLU 123 123 25167 1 . GLY 124 124 25167 1 . LEU 125 125 25167 1 . ASN 126 126 25167 1 . MET 127 127 25167 1 . LEU 128 128 25167 1 . THR 129 129 25167 1 . ALA 130 130 25167 1 . LEU 131 131 25167 1 . LEU 132 132 25167 1 . ALA 133 133 25167 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 25167 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Human_Shq1_CS_domain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25167 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 25167 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Human_Shq1_CS_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET46 . . . 25167 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25167 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Human Shq1 CS domain' '[U-100% 15N]' . . 1 $Human_Shq1_CS_domain . . . 0.2 1.0 mM . . . . 25167 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25167 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25167 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 25167 1 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 25167 1 6 D2O 'natural abundance' . . . . . . 7 . . % . . . . 25167 1 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 25167 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25167 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Human Shq1 CS domain' '[U-100% 13C; U-100% 15N]' . . 1 $Human_Shq1_CS_domain . . . 0.2 1.0 mM . . . . 25167 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25167 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25167 2 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 25167 2 5 H2O 'natural abundance' . . . . . . 93 . . % . . . . 25167 2 6 D2O 'natural abundance' . . . . . . 7 . . % . . . . 25167 2 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 25167 2 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 25167 _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 7 . pH 25167 1 pressure 1 . atm 25167 1 temperature 295 . K 25167 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25167 _Software.ID 1 _Software.Name TOPSPIN _Software.Version Bruker _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25167 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25167 1 'data analysis' 25167 1 processing 25167 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25167 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25167 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25167 2 'data analysis' 25167 2 'peak picking' 25167 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 25167 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25167 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25167 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 25167 _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 DRX . 500 . . . 25167 1 2 spectrometer_2 Bruker DRX . 600 . . . 25167 1 3 spectrometer_3 Bruker Avance . 800 . . . 25167 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 25167 _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 HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25167 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25167 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25167 1 4 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25167 1 5 '3D HCACO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25167 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 25167 _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 . . . . . . . . . 25167 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25167 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25167 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 25167 _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 HSQC' . . . 25167 1 2 '3D CBCA(CO)NH' . . . 25167 1 3 '3D HNCACB' . . . 25167 1 4 '3D HNCO' . . . 25167 1 5 '3D HCACO' . . . 25167 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 40 40 THR H H 1 8.879 0.02 . 1 . . . . 3 THR H . 25167 1 2 . 1 1 40 40 THR CA C 13 59.89 0.30 . 1 . . . . 3 THR CA . 25167 1 3 . 1 1 40 40 THR CB C 13 69.815 0.30 . 1 . . . . 3 THR CB . 25167 1 4 . 1 1 40 40 THR N N 15 120.977 0.30 . 1 . . . . 3 THR N . 25167 1 5 . 1 1 41 41 PRO CA C 13 62.016 0.30 . 1 . . . . 4 PRO CA . 25167 1 6 . 1 1 41 41 PRO CB C 13 32.099 0.30 . 1 . . . . 4 PRO CB . 25167 1 7 . 1 1 42 42 ALA H H 1 8.525 0.02 . 1 . . . . 5 ALA H . 25167 1 8 . 1 1 42 42 ALA C C 13 176.022 0.30 . 1 . . . . 5 ALA C . 25167 1 9 . 1 1 42 42 ALA CA C 13 52.091 0.30 . 1 . . . . 5 ALA CA . 25167 1 10 . 1 1 42 42 ALA CB C 13 19.196 0.30 . 1 . . . . 5 ALA CB . 25167 1 11 . 1 1 42 42 ALA N N 15 122.664 0.30 . 1 . . . . 5 ALA N . 25167 1 12 . 1 1 43 43 PHE H H 1 7.739 0.02 . 1 . . . . 6 PHE H . 25167 1 13 . 1 1 43 43 PHE C C 13 172.576 0.30 . 1 . . . . 6 PHE C . 25167 1 14 . 1 1 43 43 PHE CA C 13 55.352 0.30 . 1 . . . . 6 PHE CA . 25167 1 15 . 1 1 43 43 PHE CB C 13 42.308 0.30 . 1 . . . . 6 PHE CB . 25167 1 16 . 1 1 43 43 PHE N N 15 115.208 0.30 . 1 . . . . 6 PHE N . 25167 1 17 . 1 1 44 44 ASP H H 1 8.917 0.02 . 1 . . . . 7 ASP H . 25167 1 18 . 1 1 44 44 ASP C C 13 174.599 0.30 . 1 . . . . 7 ASP C . 25167 1 19 . 1 1 44 44 ASP CA C 13 53.367 0.30 . 1 . . . . 7 ASP CA . 25167 1 20 . 1 1 44 44 ASP CB C 13 45.285 0.30 . 1 . . . . 7 ASP CB . 25167 1 21 . 1 1 44 44 ASP N N 15 118.886 0.30 . 1 . . . . 7 ASP N . 25167 1 22 . 1 1 45 45 LEU H H 1 8.755 0.02 . 1 . . . . 8 LEU H . 25167 1 23 . 1 1 45 45 LEU C C 13 175.484 0.30 . 1 . . . . 8 LEU C . 25167 1 24 . 1 1 45 45 LEU CA C 13 53.934 0.30 . 1 . . . . 8 LEU CA . 25167 1 25 . 1 1 45 45 LEU CB C 13 45.852 0.30 . 1 . . . . 8 LEU CB . 25167 1 26 . 1 1 45 45 LEU N N 15 123.458 0.30 . 1 . . . . 8 LEU N . 25167 1 27 . 1 1 46 46 SER H H 1 8.87 0.02 . 1 . . . . 9 SER H . 25167 1 28 . 1 1 46 46 SER C C 13 171.818 0.30 . 1 . . . . 9 SER C . 25167 1 29 . 1 1 46 46 SER CA C 13 57.054 0.30 . 1 . . . . 9 SER CA . 25167 1 30 . 1 1 46 46 SER CB C 13 65.419 0.30 . 1 . . . . 9 SER CB . 25167 1 31 . 1 1 46 46 SER N N 15 115.906 0.30 . 1 . . . . 9 SER N . 25167 1 32 . 1 1 47 47 GLN H H 1 8.805 0.02 . 1 . . . . 10 GLN H . 25167 1 33 . 1 1 47 47 GLN C C 13 172.165 0.30 . 1 . . . . 10 GLN C . 25167 1 34 . 1 1 47 47 GLN CA C 13 54.218 0.30 . 1 . . . . 10 GLN CA . 25167 1 35 . 1 1 47 47 GLN CB C 13 33.092 0.30 . 1 . . . . 10 GLN CB . 25167 1 36 . 1 1 47 47 GLN N N 15 115.272 0.30 . 1 . . . . 10 GLN N . 25167 1 37 . 1 1 48 48 ASP H H 1 8.696 0.02 . 1 . . . . 11 ASP H . 25167 1 38 . 1 1 48 48 ASP CA C 13 52.658 0.30 . 1 . . . . 11 ASP CA . 25167 1 39 . 1 1 48 48 ASP CB C 13 42.166 0.30 . 1 . . . . 11 ASP CB . 25167 1 40 . 1 1 48 48 ASP N N 15 124.34 0.30 . 1 . . . . 11 ASP N . 25167 1 41 . 1 1 49 49 PRO C C 13 175.358 0.30 . 1 . . . . 12 PRO C . 25167 1 42 . 1 1 50 50 ASP H H 1 7.997 0.02 . 1 . . . . 13 ASP H . 25167 1 43 . 1 1 50 50 ASP C C 13 176.559 0.30 . 1 . . . . 13 ASP C . 25167 1 44 . 1 1 50 50 ASP CA C 13 55.069 0.30 . 1 . . . . 13 ASP CA . 25167 1 45 . 1 1 50 50 ASP CB C 13 44.435 0.30 . 1 . . . . 13 ASP CB . 25167 1 46 . 1 1 50 50 ASP N N 15 110.553 0.30 . 1 . . . . 13 ASP N . 25167 1 47 . 1 1 51 51 PHE H H 1 8.394 0.02 . 1 . . . . 14 PHE H . 25167 1 48 . 1 1 51 51 PHE C C 13 174.726 0.30 . 1 . . . . 14 PHE C . 25167 1 49 . 1 1 51 51 PHE CA C 13 57.479 0.30 . 1 . . . . 14 PHE CA . 25167 1 50 . 1 1 51 51 PHE CB C 13 43.017 0.30 . 1 . . . . 14 PHE CB . 25167 1 51 . 1 1 51 51 PHE N N 15 118.793 0.30 . 1 . . . . 14 PHE N . 25167 1 52 . 1 1 52 52 LEU H H 1 9.21 0.02 . 1 . . . . 15 LEU H . 25167 1 53 . 1 1 52 52 LEU C C 13 174.785 0.30 . 1 . . . . 15 LEU C . 25167 1 54 . 1 1 52 52 LEU CA C 13 53.225 0.30 . 1 . . . . 15 LEU CA . 25167 1 55 . 1 1 52 52 LEU CB C 13 45.002 0.30 . 1 . . . . 15 LEU CB . 25167 1 56 . 1 1 52 52 LEU N N 15 123.903 0.30 . 1 . . . . 15 LEU N . 25167 1 57 . 1 1 53 53 THR H H 1 9.011 0.02 . 1 . . . . 16 THR H . 25167 1 58 . 1 1 53 53 THR C C 13 172.892 0.30 . 1 . . . . 16 THR C . 25167 1 59 . 1 1 53 53 THR CA C 13 62.725 0.30 . 1 . . . . 16 THR CA . 25167 1 60 . 1 1 53 53 THR CB C 13 69.531 0.30 . 1 . . . . 16 THR CB . 25167 1 61 . 1 1 53 53 THR N N 15 122.968 0.30 . 1 . . . . 16 THR N . 25167 1 62 . 1 1 54 54 ILE H H 1 8.684 0.02 . 1 . . . . 17 ILE H . 25167 1 63 . 1 1 54 54 ILE C C 13 172.671 0.30 . 1 . . . . 17 ILE C . 25167 1 64 . 1 1 54 54 ILE CA C 13 60.031 0.30 . 1 . . . . 17 ILE CA . 25167 1 65 . 1 1 54 54 ILE CB C 13 39.614 0.30 . 1 . . . . 17 ILE CB . 25167 1 66 . 1 1 54 54 ILE N N 15 126.385 0.30 . 1 . . . . 17 ILE N . 25167 1 67 . 1 1 55 55 ALA H H 1 8.5 0.02 . 1 . . . . 18 ALA H . 25167 1 68 . 1 1 55 55 ALA C C 13 176.685 0.30 . 1 . . . . 18 ALA C . 25167 1 69 . 1 1 55 55 ALA CA C 13 50.106 0.30 . 1 . . . . 18 ALA CA . 25167 1 70 . 1 1 55 55 ALA CB C 13 20.756 0.30 . 1 . . . . 18 ALA CB . 25167 1 71 . 1 1 55 55 ALA N N 15 130.208 0.30 . 1 . . . . 18 ALA N . 25167 1 72 . 1 1 56 56 ILE H H 1 9.624 0.02 . 1 . . . . 19 ILE H . 25167 1 73 . 1 1 56 56 ILE C C 13 174.82 0.30 . 1 . . . . 19 ILE C . 25167 1 74 . 1 1 56 56 ILE CA C 13 61.166 0.30 . 1 . . . . 19 ILE CA . 25167 1 75 . 1 1 56 56 ILE CB C 13 40.606 0.30 . 1 . . . . 19 ILE CB . 25167 1 76 . 1 1 56 56 ILE N N 15 124.661 0.30 . 1 . . . . 19 ILE N . 25167 1 77 . 1 1 57 57 ARG H H 1 8.673 0.02 . 1 . . . . 20 ARG H . 25167 1 78 . 1 1 57 57 ARG CA C 13 56.628 0.30 . 1 . . . . 20 ARG CA . 25167 1 79 . 1 1 57 57 ARG CB C 13 29.547 0.30 . 1 . . . . 20 ARG CB . 25167 1 80 . 1 1 57 57 ARG N N 15 128.739 0.30 . 1 . . . . 20 ARG N . 25167 1 81 . 1 1 59 59 PRO C C 13 177.191 0.30 . 1 . . . . 22 PRO C . 25167 1 82 . 1 1 59 59 PRO CA C 13 64.334 0.30 . 1 . . . . 22 PRO CA . 25167 1 83 . 1 1 59 59 PRO CB C 13 31.264 0.30 . 1 . . . . 22 PRO CB . 25167 1 84 . 1 1 60 60 TYR H H 1 8.058 0.02 . 1 . . . . 23 TYR H . 25167 1 85 . 1 1 60 60 TYR C C 13 175.453 0.30 . 1 . . . . 23 TYR C . 25167 1 86 . 1 1 60 60 TYR CA C 13 57.054 0.30 . 1 . . . . 23 TYR CA . 25167 1 87 . 1 1 60 60 TYR CB C 13 36.636 0.30 . 1 . . . . 23 TYR CB . 25167 1 88 . 1 1 60 60 TYR N N 15 115.263 0.30 . 1 . . . . 23 TYR N . 25167 1 89 . 1 1 61 61 ALA H H 1 7.627 0.02 . 1 . . . . 24 ALA H . 25167 1 90 . 1 1 61 61 ALA C C 13 177.349 0.30 . 1 . . . . 24 ALA C . 25167 1 91 . 1 1 61 61 ALA CA C 13 52.658 0.30 . 1 . . . . 24 ALA CA . 25167 1 92 . 1 1 61 61 ALA CB C 13 19.763 0.30 . 1 . . . . 24 ALA CB . 25167 1 93 . 1 1 61 61 ALA N N 15 121.899 0.30 . 1 . . . . 24 ALA N . 25167 1 94 . 1 1 62 62 ARG H H 1 8.719 0.02 . 1 . . . . 25 ARG H . 25167 1 95 . 1 1 62 62 ARG C C 13 175.863 0.30 . 1 . . . . 25 ARG C . 25167 1 96 . 1 1 62 62 ARG CA C 13 55.307 0.30 . 1 . . . . 25 ARG CA . 25167 1 97 . 1 1 62 62 ARG CB C 13 30.619 0.30 . 1 . . . . 25 ARG CB . 25167 1 98 . 1 1 62 62 ARG N N 15 120.767 0.30 . 1 . . . . 25 ARG N . 25167 1 99 . 1 1 63 63 VAL H H 1 7.527 0.02 . 1 . . . . 26 VAL H . 25167 1 100 . 1 1 63 63 VAL C C 13 175.642 0.30 . 1 . . . . 26 VAL C . 25167 1 101 . 1 1 63 63 VAL CA C 13 61.307 0.30 . 1 . . . . 26 VAL CA . 25167 1 102 . 1 1 63 63 VAL CB C 13 33.375 0.30 . 1 . . . . 26 VAL CB . 25167 1 103 . 1 1 63 63 VAL N N 15 116.766 0.30 . 1 . . . . 26 VAL N . 25167 1 104 . 1 1 64 64 SER H H 1 8.168 0.02 . 1 . . . . 27 SER H . 25167 1 105 . 1 1 64 64 SER C C 13 173.777 0.30 . 1 . . . . 27 SER C . 25167 1 106 . 1 1 64 64 SER CA C 13 58.439 0.30 . 1 . . . . 27 SER CA . 25167 1 107 . 1 1 64 64 SER CB C 13 63.307 0.30 . 1 . . . . 27 SER CB . 25167 1 108 . 1 1 64 64 SER N N 15 114.802 0.30 . 1 . . . . 27 SER N . 25167 1 109 . 1 1 65 65 GLU H H 1 7.209 0.02 . 1 . . . . 28 GLU H . 25167 1 110 . 1 1 65 65 GLU C C 13 174.82 0.30 . 1 . . . . 28 GLU C . 25167 1 111 . 1 1 65 65 GLU CA C 13 55.215 0.30 . 1 . . . . 28 GLU CA . 25167 1 112 . 1 1 65 65 GLU CB C 13 30.711 0.30 . 1 . . . . 28 GLU CB . 25167 1 113 . 1 1 65 65 GLU N N 15 120.088 0.30 . 1 . . . . 28 GLU N . 25167 1 114 . 1 1 66 66 PHE H H 1 7.87 0.02 . 1 . . . . 29 PHE H . 25167 1 115 . 1 1 66 66 PHE C C 13 174.694 0.30 . 1 . . . . 29 PHE C . 25167 1 116 . 1 1 66 66 PHE CA C 13 55.675 0.30 . 1 . . . . 29 PHE CA . 25167 1 117 . 1 1 66 66 PHE CB C 13 39.462 0.30 . 1 . . . . 29 PHE CB . 25167 1 118 . 1 1 66 66 PHE N N 15 121.202 0.30 . 1 . . . . 29 PHE N . 25167 1 119 . 1 1 67 67 ASP H H 1 8.324 0.02 . 1 . . . . 30 ASP H . 25167 1 120 . 1 1 67 67 ASP C C 13 174.125 0.30 . 1 . . . . 30 ASP C . 25167 1 121 . 1 1 67 67 ASP CA C 13 53.741 0.30 . 1 . . . . 30 ASP CA . 25167 1 122 . 1 1 67 67 ASP CB C 13 43.055 0.30 . 1 . . . . 30 ASP CB . 25167 1 123 . 1 1 67 67 ASP N N 15 123.966 0.30 . 1 . . . . 30 ASP N . 25167 1 124 . 1 1 68 68 VAL H H 1 8.269 0.02 . 1 . . . . 31 VAL H . 25167 1 125 . 1 1 68 68 VAL C C 13 174.03 0.30 . 1 . . . . 31 VAL C . 25167 1 126 . 1 1 68 68 VAL CA C 13 60.373 0.30 . 1 . . . . 31 VAL CA . 25167 1 127 . 1 1 68 68 VAL CB C 13 34.857 0.30 . 1 . . . . 31 VAL CB . 25167 1 128 . 1 1 68 68 VAL N N 15 123.181 0.30 . 1 . . . . 31 VAL N . 25167 1 129 . 1 1 69 69 TYR H H 1 8.905 0.02 . 1 . . . . 32 TYR H . 25167 1 130 . 1 1 69 69 TYR C C 13 173.087 0.30 . 1 . . . . 32 TYR C . 25167 1 131 . 1 1 69 69 TYR CA C 13 56.619 0.30 . 1 . . . . 32 TYR CA . 25167 1 132 . 1 1 69 69 TYR CB C 13 41.925 0.30 . 1 . . . . 32 TYR CB . 25167 1 133 . 1 1 69 69 TYR N N 15 127.233 0.30 . 1 . . . . 32 TYR N . 25167 1 134 . 1 1 70 70 PHE H H 1 7.547 0.02 . 1 . . . . 33 PHE H . 25167 1 135 . 1 1 70 70 PHE C C 13 173.272 0.30 . 1 . . . . 33 PHE C . 25167 1 136 . 1 1 70 70 PHE CA C 13 55.307 0.30 . 1 . . . . 33 PHE CA . 25167 1 137 . 1 1 70 70 PHE CB C 13 40.568 0.30 . 1 . . . . 33 PHE CB . 25167 1 138 . 1 1 70 70 PHE N N 15 121.252 0.30 . 1 . . . . 33 PHE N . 25167 1 139 . 1 1 71 71 GLU H H 1 8.202 0.02 . 1 . . . . 34 GLU H . 25167 1 140 . 1 1 71 71 GLU C C 13 175.769 0.30 . 1 . . . . 34 GLU C . 25167 1 141 . 1 1 71 71 GLU CA C 13 56.77 0.30 . 1 . . . . 34 GLU CA . 25167 1 142 . 1 1 71 71 GLU CB C 13 31.248 0.30 . 1 . . . . 34 GLU CB . 25167 1 143 . 1 1 71 71 GLU N N 15 120.522 0.30 . 1 . . . . 34 GLU N . 25167 1 144 . 1 1 72 72 GLY H H 1 9.234 0.02 . 1 . . . . 35 GLY H . 25167 1 145 . 1 1 72 72 GLY C C 13 173.208 0.30 . 1 . . . . 35 GLY C . 25167 1 146 . 1 1 72 72 GLY CA C 13 47.696 0.30 . 1 . . . . 35 GLY CA . 25167 1 147 . 1 1 72 72 GLY N N 15 117.27 0.30 . 1 . . . . 35 GLY N . 25167 1 148 . 1 1 73 73 SER H H 1 8.925 0.02 . 1 . . . . 36 SER H . 25167 1 149 . 1 1 73 73 SER C C 13 172.766 0.30 . 1 . . . . 36 SER C . 25167 1 150 . 1 1 73 73 SER CA C 13 57.333 0.30 . 1 . . . . 36 SER CA . 25167 1 151 . 1 1 73 73 SER CB C 13 64.518 0.30 . 1 . . . . 36 SER CB . 25167 1 152 . 1 1 73 73 SER N N 15 122.427 0.30 . 1 . . . . 36 SER N . 25167 1 153 . 1 1 74 74 ASP H H 1 8.592 0.02 . 1 . . . . 37 ASP H . 25167 1 154 . 1 1 74 74 ASP C C 13 174.252 0.30 . 1 . . . . 37 ASP C . 25167 1 155 . 1 1 74 74 ASP CA C 13 54.643 0.30 . 1 . . . . 37 ASP CA . 25167 1 156 . 1 1 74 74 ASP CB C 13 43.867 0.30 . 1 . . . . 37 ASP CB . 25167 1 157 . 1 1 74 74 ASP N N 15 122.998 0.30 . 1 . . . . 37 ASP N . 25167 1 158 . 1 1 75 75 PHE H H 1 8.361 0.02 . 1 . . . . 38 PHE H . 25167 1 159 . 1 1 75 75 PHE C C 13 172.9 0.30 . 1 . . . . 38 PHE C . 25167 1 160 . 1 1 75 75 PHE CA C 13 56.933 0.30 . 1 . . . . 38 PHE CA . 25167 1 161 . 1 1 75 75 PHE CB C 13 43.013 0.30 . 1 . . . . 38 PHE CB . 25167 1 162 . 1 1 75 75 PHE N N 15 122.841 0.30 . 1 . . . . 38 PHE N . 25167 1 163 . 1 1 76 76 LYS H H 1 8.709 0.02 . 1 . . . . 39 LYS H . 25167 1 164 . 1 1 76 76 LYS C C 13 172.639 0.30 . 1 . . . . 39 LYS C . 25167 1 165 . 1 1 76 76 LYS CA C 13 54.83 0.30 . 1 . . . . 39 LYS CA . 25167 1 166 . 1 1 76 76 LYS CB C 13 36.804 0.30 . 1 . . . . 39 LYS CB . 25167 1 167 . 1 1 76 76 LYS N N 15 126.578 0.30 . 1 . . . . 39 LYS N . 25167 1 168 . 1 1 77 77 PHE H H 1 8.523 0.02 . 1 . . . . 40 PHE H . 25167 1 169 . 1 1 77 77 PHE C C 13 171.967 0.30 . 1 . . . . 40 PHE C . 25167 1 170 . 1 1 77 77 PHE CA C 13 55.932 0.30 . 1 . . . . 40 PHE CA . 25167 1 171 . 1 1 77 77 PHE CB C 13 43.614 0.30 . 1 . . . . 40 PHE CB . 25167 1 172 . 1 1 77 77 PHE N N 15 122.47 0.30 . 1 . . . . 40 PHE N . 25167 1 173 . 1 1 78 78 TYR H H 1 8.469 0.02 . 1 . . . . 41 TYR H . 25167 1 174 . 1 1 78 78 TYR C C 13 173.082 0.30 . 1 . . . . 41 TYR C . 25167 1 175 . 1 1 78 78 TYR CA C 13 55.778 0.30 . 1 . . . . 41 TYR CA . 25167 1 176 . 1 1 78 78 TYR CB C 13 41.599 0.30 . 1 . . . . 41 TYR CB . 25167 1 177 . 1 1 78 78 TYR N N 15 126.542 0.30 . 1 . . . . 41 TYR N . 25167 1 178 . 1 1 79 79 ALA H H 1 7.881 0.02 . 1 . . . . 42 ALA H . 25167 1 179 . 1 1 79 79 ALA C C 13 174.22 0.30 . 1 . . . . 42 ALA C . 25167 1 180 . 1 1 79 79 ALA CA C 13 51.382 0.30 . 1 . . . . 42 ALA CA . 25167 1 181 . 1 1 79 79 ALA CB C 13 20.756 0.30 . 1 . . . . 42 ALA CB . 25167 1 182 . 1 1 79 79 ALA N N 15 128.914 0.30 . 1 . . . . 42 ALA N . 25167 1 183 . 1 1 80 80 LYS H H 1 7.93 0.02 . 1 . . . . 43 LYS H . 25167 1 184 . 1 1 80 80 LYS CA C 13 56.203 0.30 . 1 . . . . 43 LYS CA . 25167 1 185 . 1 1 80 80 LYS CB C 13 32.95 0.30 . 1 . . . . 43 LYS CB . 25167 1 186 . 1 1 80 80 LYS N N 15 124.445 0.30 . 1 . . . . 43 LYS N . 25167 1 187 . 1 1 81 81 PRO C C 13 173.967 0.30 . 1 . . . . 44 PRO C . 25167 1 188 . 1 1 81 81 PRO CA C 13 64.427 0.30 . 1 . . . . 44 PRO CA . 25167 1 189 . 1 1 81 81 PRO CB C 13 34.226 0.30 . 1 . . . . 44 PRO CB . 25167 1 190 . 1 1 82 82 TYR H H 1 9.449 0.02 . 1 . . . . 45 TYR H . 25167 1 191 . 1 1 82 82 TYR C C 13 175.295 0.30 . 1 . . . . 45 TYR C . 25167 1 192 . 1 1 82 82 TYR CA C 13 58.188 0.30 . 1 . . . . 45 TYR CA . 25167 1 193 . 1 1 82 82 TYR CB C 13 40.606 0.30 . 1 . . . . 45 TYR CB . 25167 1 194 . 1 1 82 82 TYR N N 15 126.475 0.30 . 1 . . . . 45 TYR N . 25167 1 195 . 1 1 83 83 PHE H H 1 8.799 0.02 . 1 . . . . 46 PHE H . 25167 1 196 . 1 1 83 83 PHE C C 13 173.272 0.30 . 1 . . . . 46 PHE C . 25167 1 197 . 1 1 83 83 PHE CA C 13 56.628 0.30 . 1 . . . . 46 PHE CA . 25167 1 198 . 1 1 83 83 PHE CB C 13 44.009 0.30 . 1 . . . . 46 PHE CB . 25167 1 199 . 1 1 83 83 PHE N N 15 121.113 0.30 . 1 . . . . 46 PHE N . 25167 1 200 . 1 1 84 84 LEU H H 1 8.86 0.02 . 1 . . . . 47 LEU H . 25167 1 201 . 1 1 84 84 LEU C C 13 171.881 0.30 . 1 . . . . 47 LEU C . 25167 1 202 . 1 1 84 84 LEU CA C 13 53.188 0.30 . 1 . . . . 47 LEU CA . 25167 1 203 . 1 1 84 84 LEU CB C 13 47.569 0.30 . 1 . . . . 47 LEU CB . 25167 1 204 . 1 1 84 84 LEU N N 15 129.728 0.30 . 1 . . . . 47 LEU N . 25167 1 205 . 1 1 85 85 ARG H H 1 8.621 0.02 . 1 . . . . 48 ARG H . 25167 1 206 . 1 1 85 85 ARG C C 13 174.157 0.30 . 1 . . . . 48 ARG C . 25167 1 207 . 1 1 85 85 ARG CA C 13 54.218 0.30 . 1 . . . . 48 ARG CA . 25167 1 208 . 1 1 85 85 ARG CB C 13 33.199 0.30 . 1 . . . . 48 ARG CB . 25167 1 209 . 1 1 85 85 ARG N N 15 127.534 0.30 . 1 . . . . 48 ARG N . 25167 1 210 . 1 1 86 86 LEU H H 1 8.999 0.02 . 1 . . . . 49 LEU H . 25167 1 211 . 1 1 86 86 LEU C C 13 175.958 0.30 . 1 . . . . 49 LEU C . 25167 1 212 . 1 1 86 86 LEU CA C 13 52.912 0.30 . 1 . . . . 49 LEU CA . 25167 1 213 . 1 1 86 86 LEU CB C 13 47.753 0.30 . 1 . . . . 49 LEU CB . 25167 1 214 . 1 1 86 86 LEU N N 15 122.864 0.30 . 1 . . . . 49 LEU N . 25167 1 215 . 1 1 87 87 THR H H 1 8.671 0.02 . 1 . . . . 50 THR H . 25167 1 216 . 1 1 87 87 THR C C 13 174.631 0.30 . 1 . . . . 50 THR C . 25167 1 217 . 1 1 87 87 THR CA C 13 61.166 0.30 . 1 . . . . 50 THR CA . 25167 1 218 . 1 1 87 87 THR CB C 13 69.389 0.30 . 1 . . . . 50 THR CB . 25167 1 219 . 1 1 87 87 THR N N 15 118.625 0.30 . 1 . . . . 50 THR N . 25167 1 220 . 1 1 88 88 LEU H H 1 9.547 0.02 . 1 . . . . 51 LEU H . 25167 1 221 . 1 1 88 88 LEU CA C 13 52.658 0.30 . 1 . . . . 51 LEU CA . 25167 1 222 . 1 1 88 88 LEU CB C 13 42.024 0.30 . 1 . . . . 51 LEU CB . 25167 1 223 . 1 1 88 88 LEU N N 15 126.27 0.30 . 1 . . . . 51 LEU N . 25167 1 224 . 1 1 89 89 PRO C C 13 174.346 0.30 . 1 . . . . 52 PRO C . 25167 1 225 . 1 1 89 89 PRO CA C 13 62.725 0.30 . 1 . . . . 52 PRO CA . 25167 1 226 . 1 1 89 89 PRO CB C 13 30.681 0.30 . 1 . . . . 52 PRO CB . 25167 1 227 . 1 1 90 90 GLY H H 1 6.566 0.02 . 1 . . . . 53 GLY H . 25167 1 228 . 1 1 90 90 GLY C C 13 170.585 0.30 . 1 . . . . 53 GLY C . 25167 1 229 . 1 1 90 90 GLY CA C 13 43.584 0.30 . 1 . . . . 53 GLY CA . 25167 1 230 . 1 1 90 90 GLY N N 15 105.96 0.30 . 1 . . . . 53 GLY N . 25167 1 231 . 1 1 91 91 ARG H H 1 8.203 0.02 . 1 . . . . 54 ARG H . 25167 1 232 . 1 1 91 91 ARG C C 13 176.953 0.30 . 1 . . . . 54 ARG C . 25167 1 233 . 1 1 91 91 ARG CA C 13 55.778 0.30 . 1 . . . . 54 ARG CA . 25167 1 234 . 1 1 91 91 ARG CB C 13 32.241 0.30 . 1 . . . . 54 ARG CB . 25167 1 235 . 1 1 91 91 ARG N N 15 115.63 0.30 . 1 . . . . 54 ARG N . 25167 1 236 . 1 1 92 92 ILE H H 1 8.652 0.02 . 1 . . . . 55 ILE H . 25167 1 237 . 1 1 92 92 ILE C C 13 175.358 0.30 . 1 . . . . 55 ILE C . 25167 1 238 . 1 1 92 92 ILE CA C 13 58.613 0.30 . 1 . . . . 55 ILE CA . 25167 1 239 . 1 1 92 92 ILE CB C 13 40.89 0.30 . 1 . . . . 55 ILE CB . 25167 1 240 . 1 1 92 92 ILE N N 15 118.878 0.30 . 1 . . . . 55 ILE N . 25167 1 241 . 1 1 93 93 VAL H H 1 8.354 0.02 . 1 . . . . 56 VAL H . 25167 1 242 . 1 1 93 93 VAL C C 13 172.892 0.30 . 1 . . . . 56 VAL C . 25167 1 243 . 1 1 93 93 VAL CA C 13 60.465 0.30 . 1 . . . . 56 VAL CA . 25167 1 244 . 1 1 93 93 VAL CB C 13 35.041 0.30 . 1 . . . . 56 VAL CB . 25167 1 245 . 1 1 93 93 VAL N N 15 117.973 0.30 . 1 . . . . 56 VAL N . 25167 1 246 . 1 1 94 94 GLU H H 1 8.382 0.02 . 1 . . . . 57 GLU H . 25167 1 247 . 1 1 94 94 GLU C C 13 176.401 0.30 . 1 . . . . 57 GLU C . 25167 1 248 . 1 1 94 94 GLU CA C 13 55.951 0.30 . 1 . . . . 57 GLU CA . 25167 1 249 . 1 1 94 94 GLU CB C 13 29.974 0.30 . 1 . . . . 57 GLU CB . 25167 1 250 . 1 1 94 94 GLU N N 15 123.337 0.30 . 1 . . . . 57 GLU N . 25167 1 251 . 1 1 95 95 ASN H H 1 8.366 0.02 . 1 . . . . 58 ASN H . 25167 1 252 . 1 1 95 95 ASN C C 13 176.18 0.30 . 1 . . . . 58 ASN C . 25167 1 253 . 1 1 95 95 ASN CA C 13 52.819 0.30 . 1 . . . . 58 ASN CA . 25167 1 254 . 1 1 95 95 ASN CB C 13 38.91 0.30 . 1 . . . . 58 ASN CB . 25167 1 255 . 1 1 95 95 ASN N N 15 121.571 0.30 . 1 . . . . 58 ASN N . 25167 1 256 . 1 1 96 96 GLY H H 1 9.375 0.02 . 1 . . . . 59 GLY H . 25167 1 257 . 1 1 96 96 GLY C C 13 174.947 0.30 . 1 . . . . 59 GLY C . 25167 1 258 . 1 1 96 96 GLY CA C 13 45.542 0.30 . 1 . . . . 59 GLY CA . 25167 1 259 . 1 1 96 96 GLY N N 15 112.032 0.30 . 1 . . . . 59 GLY N . 25167 1 260 . 1 1 97 97 SER H H 1 8.361 0.02 . 1 . . . . 60 SER H . 25167 1 261 . 1 1 97 97 SER C C 13 174.188 0.30 . 1 . . . . 60 SER C . 25167 1 262 . 1 1 97 97 SER CA C 13 58.807 0.30 . 1 . . . . 60 SER CA . 25167 1 263 . 1 1 97 97 SER CB C 13 64.15 0.30 . 1 . . . . 60 SER CB . 25167 1 264 . 1 1 97 97 SER N N 15 115.392 0.30 . 1 . . . . 60 SER N . 25167 1 265 . 1 1 98 98 GLU H H 1 8.963 0.02 . 1 . . . . 61 GLU H . 25167 1 266 . 1 1 98 98 GLU C C 13 175.579 0.30 . 1 . . . . 61 GLU C . 25167 1 267 . 1 1 98 98 GLU CA C 13 56.32 0.30 . 1 . . . . 61 GLU CA . 25167 1 268 . 1 1 98 98 GLU CB C 13 29.606 0.30 . 1 . . . . 61 GLU CB . 25167 1 269 . 1 1 98 98 GLU N N 15 122.917 0.30 . 1 . . . . 61 GLU N . 25167 1 270 . 1 1 99 99 GLN H H 1 8.274 0.02 . 1 . . . . 62 GLN H . 25167 1 271 . 1 1 99 99 GLN C C 13 175.705 0.30 . 1 . . . . 62 GLN C . 25167 1 272 . 1 1 99 99 GLN CA C 13 55.494 0.30 . 1 . . . . 62 GLN CA . 25167 1 273 . 1 1 99 99 GLN CB C 13 31.248 0.30 . 1 . . . . 62 GLN CB . 25167 1 274 . 1 1 99 99 GLN N N 15 120.042 0.30 . 1 . . . . 62 GLN N . 25167 1 275 . 1 1 100 100 GLY H H 1 8.911 0.02 . 1 . . . . 63 GLY H . 25167 1 276 . 1 1 100 100 GLY C C 13 172.64 0.30 . 1 . . . . 63 GLY C . 25167 1 277 . 1 1 100 100 GLY CA C 13 44.713 0.30 . 1 . . . . 63 GLY CA . 25167 1 278 . 1 1 100 100 GLY N N 15 111.703 0.30 . 1 . . . . 63 GLY N . 25167 1 279 . 1 1 101 101 SER H H 1 8.335 0.02 . 1 . . . . 64 SER H . 25167 1 280 . 1 1 101 101 SER C C 13 171.881 0.30 . 1 . . . . 64 SER C . 25167 1 281 . 1 1 101 101 SER CA C 13 57.196 0.30 . 1 . . . . 64 SER CA . 25167 1 282 . 1 1 101 101 SER CB C 13 65.277 0.30 . 1 . . . . 64 SER CB . 25167 1 283 . 1 1 101 101 SER N N 15 115.147 0.30 . 1 . . . . 64 SER N . 25167 1 284 . 1 1 102 102 TYR H H 1 8.988 0.02 . 1 . . . . 65 TYR H . 25167 1 285 . 1 1 102 102 TYR C C 13 173.651 0.30 . 1 . . . . 65 TYR C . 25167 1 286 . 1 1 102 102 TYR CA C 13 55.491 0.30 . 1 . . . . 65 TYR CA . 25167 1 287 . 1 1 102 102 TYR CB C 13 41.028 0.30 . 1 . . . . 65 TYR CB . 25167 1 288 . 1 1 102 102 TYR N N 15 124.941 0.30 . 1 . . . . 65 TYR N . 25167 1 289 . 1 1 103 103 ASP H H 1 8.038 0.02 . 1 . . . . 66 ASP H . 25167 1 290 . 1 1 103 103 ASP C C 13 175.389 0.30 . 1 . . . . 66 ASP C . 25167 1 291 . 1 1 103 103 ASP CA C 13 51.622 0.30 . 1 . . . . 66 ASP CA . 25167 1 292 . 1 1 103 103 ASP CB C 13 41.581 0.30 . 1 . . . . 66 ASP CB . 25167 1 293 . 1 1 103 103 ASP N N 15 128.576 0.30 . 1 . . . . 66 ASP N . 25167 1 294 . 1 1 104 104 ALA H H 1 8.471 0.02 . 1 . . . . 67 ALA H . 25167 1 295 . 1 1 104 104 ALA C C 13 178.771 0.30 . 1 . . . . 67 ALA C . 25167 1 296 . 1 1 104 104 ALA CA C 13 53.934 0.30 . 1 . . . . 67 ALA CA . 25167 1 297 . 1 1 104 104 ALA CB C 13 18.629 0.30 . 1 . . . . 67 ALA CB . 25167 1 298 . 1 1 104 104 ALA N N 15 127.546 0.30 . 1 . . . . 67 ALA N . 25167 1 299 . 1 1 105 105 ASP H H 1 7.988 0.02 . 1 . . . . 68 ASP H . 25167 1 300 . 1 1 105 105 ASP C C 13 177.855 0.30 . 1 . . . . 68 ASP C . 25167 1 301 . 1 1 105 105 ASP CA C 13 56.781 0.30 . 1 . . . . 68 ASP CA . 25167 1 302 . 1 1 105 105 ASP CB C 13 40.844 0.30 . 1 . . . . 68 ASP CB . 25167 1 303 . 1 1 105 105 ASP N N 15 117.887 0.30 . 1 . . . . 68 ASP N . 25167 1 304 . 1 1 106 106 LYS H H 1 7.41 0.02 . 1 . . . . 69 LYS H . 25167 1 305 . 1 1 106 106 LYS C C 13 177.159 0.30 . 1 . . . . 69 LYS C . 25167 1 306 . 1 1 106 106 LYS CA C 13 56.061 0.30 . 1 . . . . 69 LYS CA . 25167 1 307 . 1 1 106 106 LYS CB C 13 34.084 0.30 . 1 . . . . 69 LYS CB . 25167 1 308 . 1 1 106 106 LYS N N 15 115.659 0.30 . 1 . . . . 69 LYS N . 25167 1 309 . 1 1 107 107 GLY H H 1 8.055 0.02 . 1 . . . . 70 GLY H . 25167 1 310 . 1 1 107 107 GLY C C 13 174.125 0.30 . 1 . . . . 70 GLY C . 25167 1 311 . 1 1 107 107 GLY CA C 13 47.108 0.30 . 1 . . . . 70 GLY CA . 25167 1 312 . 1 1 107 107 GLY N N 15 109.987 0.30 . 1 . . . . 70 GLY N . 25167 1 313 . 1 1 108 108 ILE H H 1 7.006 0.02 . 1 . . . . 71 ILE H . 25167 1 314 . 1 1 108 108 ILE C C 13 175.263 0.30 . 1 . . . . 71 ILE C . 25167 1 315 . 1 1 108 108 ILE CA C 13 59.544 0.30 . 1 . . . . 71 ILE CA . 25167 1 316 . 1 1 108 108 ILE CB C 13 42.226 0.30 . 1 . . . . 71 ILE CB . 25167 1 317 . 1 1 108 108 ILE N N 15 116.311 0.30 . 1 . . . . 71 ILE N . 25167 1 318 . 1 1 109 109 PHE H H 1 9.592 0.02 . 1 . . . . 72 PHE H . 25167 1 319 . 1 1 109 109 PHE C C 13 173.208 0.30 . 1 . . . . 72 PHE C . 25167 1 320 . 1 1 109 109 PHE CA C 13 56.061 0.30 . 1 . . . . 72 PHE CA . 25167 1 321 . 1 1 109 109 PHE CB C 13 42.024 0.30 . 1 . . . . 72 PHE CB . 25167 1 322 . 1 1 109 109 PHE N N 15 132.401 0.30 . 1 . . . . 72 PHE N . 25167 1 323 . 1 1 110 110 THR H H 1 8.603 0.02 . 1 . . . . 73 THR H . 25167 1 324 . 1 1 110 110 THR C C 13 172.576 0.30 . 1 . . . . 73 THR C . 25167 1 325 . 1 1 110 110 THR CA C 13 61.307 0.30 . 1 . . . . 73 THR CA . 25167 1 326 . 1 1 110 110 THR CB C 13 69.956 0.30 . 1 . . . . 73 THR CB . 25167 1 327 . 1 1 110 110 THR N N 15 124.507 0.30 . 1 . . . . 73 THR N . 25167 1 328 . 1 1 111 111 ILE H H 1 8.833 0.02 . 1 . . . . 74 ILE H . 25167 1 329 . 1 1 111 111 ILE C C 13 171.407 0.30 . 1 . . . . 74 ILE C . 25167 1 330 . 1 1 111 111 ILE CA C 13 58.897 0.30 . 1 . . . . 74 ILE CA . 25167 1 331 . 1 1 111 111 ILE CB C 13 41.882 0.30 . 1 . . . . 74 ILE CB . 25167 1 332 . 1 1 111 111 ILE N N 15 125.415 0.30 . 1 . . . . 74 ILE N . 25167 1 333 . 1 1 112 112 ARG H H 1 8.283 0.02 . 1 . . . . 75 ARG H . 25167 1 334 . 1 1 112 112 ARG C C 13 174.852 0.30 . 1 . . . . 75 ARG C . 25167 1 335 . 1 1 112 112 ARG CA C 13 54.502 0.30 . 1 . . . . 75 ARG CA . 25167 1 336 . 1 1 112 112 ARG CB C 13 31.532 0.30 . 1 . . . . 75 ARG CB . 25167 1 337 . 1 1 112 112 ARG N N 15 127.224 0.30 . 1 . . . . 75 ARG N . 25167 1 338 . 1 1 113 113 LEU H H 1 9.306 0.02 . 1 . . . . 76 LEU H . 25167 1 339 . 1 1 113 113 LEU CA C 13 50.531 0.30 . 1 . . . . 76 LEU CA . 25167 1 340 . 1 1 113 113 LEU CB C 13 43.159 0.30 . 1 . . . . 76 LEU CB . 25167 1 341 . 1 1 113 113 LEU N N 15 124.994 0.30 . 1 . . . . 76 LEU N . 25167 1 342 . 1 1 114 114 PRO C C 13 176.496 0.30 . 1 . . . . 77 PRO C . 25167 1 343 . 1 1 114 114 PRO CA C 13 62.158 0.30 . 1 . . . . 77 PRO CA . 25167 1 344 . 1 1 114 114 PRO CB C 13 31.248 0.30 . 1 . . . . 77 PRO CB . 25167 1 345 . 1 1 115 115 LYS H H 1 7.807 0.02 . 1 . . . . 78 LYS H . 25167 1 346 . 1 1 115 115 LYS C C 13 176.654 0.30 . 1 . . . . 78 LYS C . 25167 1 347 . 1 1 115 115 LYS CA C 13 54.479 0.30 . 1 . . . . 78 LYS CA . 25167 1 348 . 1 1 115 115 LYS CB C 13 32.808 0.30 . 1 . . . . 78 LYS CB . 25167 1 349 . 1 1 115 115 LYS N N 15 122.735 0.30 . 1 . . . . 78 LYS N . 25167 1 350 . 1 1 116 116 GLU H H 1 8.525 0.02 . 1 . . . . 79 GLU H . 25167 1 351 . 1 1 116 116 GLU C C 13 176.338 0.30 . 1 . . . . 79 GLU C . 25167 1 352 . 1 1 116 116 GLU CA C 13 59.176 0.30 . 1 . . . . 79 GLU CA . 25167 1 353 . 1 1 116 116 GLU CB C 13 30.619 0.30 . 1 . . . . 79 GLU CB . 25167 1 354 . 1 1 116 116 GLU N N 15 124.467 0.30 . 1 . . . . 79 GLU N . 25167 1 355 . 1 1 117 117 THR H H 1 9.064 0.02 . 1 . . . . 80 THR H . 25167 1 356 . 1 1 117 117 THR CA C 13 59.039 0.30 . 1 . . . . 80 THR CA . 25167 1 357 . 1 1 117 117 THR CB C 13 69.389 0.30 . 1 . . . . 80 THR CB . 25167 1 358 . 1 1 117 117 THR N N 15 115.868 0.30 . 1 . . . . 80 THR N . 25167 1 359 . 1 1 118 118 PRO C C 13 177.886 0.30 . 1 . . . . 81 PRO C . 25167 1 360 . 1 1 118 118 PRO CA C 13 63.86 0.30 . 1 . . . . 81 PRO CA . 25167 1 361 . 1 1 118 118 PRO CB C 13 31.674 0.30 . 1 . . . . 81 PRO CB . 25167 1 362 . 1 1 119 119 GLY H H 1 9.142 0.02 . 1 . . . . 82 GLY H . 25167 1 363 . 1 1 119 119 GLY C C 13 174.947 0.30 . 1 . . . . 82 GLY C . 25167 1 364 . 1 1 119 119 GLY CA C 13 45.082 0.30 . 1 . . . . 82 GLY CA . 25167 1 365 . 1 1 119 119 GLY N N 15 113.451 0.30 . 1 . . . . 82 GLY N . 25167 1 366 . 1 1 120 120 GLN H H 1 7.963 0.02 . 1 . . . . 83 GLN H . 25167 1 367 . 1 1 120 120 GLN C C 13 175.231 0.30 . 1 . . . . 83 GLN C . 25167 1 368 . 1 1 120 120 GLN CA C 13 56.412 0.30 . 1 . . . . 83 GLN CA . 25167 1 369 . 1 1 120 120 GLN CB C 13 29.422 0.30 . 1 . . . . 83 GLN CB . 25167 1 370 . 1 1 120 120 GLN N N 15 122.713 0.30 . 1 . . . . 83 GLN N . 25167 1 371 . 1 1 121 121 HIS H H 1 9.224 0.02 . 1 . . . . 84 HIS H . 25167 1 372 . 1 1 121 121 HIS C C 13 175.326 0.30 . 1 . . . . 84 HIS C . 25167 1 373 . 1 1 121 121 HIS CA C 13 56.628 0.30 . 1 . . . . 84 HIS CA . 25167 1 374 . 1 1 121 121 HIS CB C 13 30.965 0.30 . 1 . . . . 84 HIS CB . 25167 1 375 . 1 1 121 121 HIS N N 15 131.209 0.30 . 1 . . . . 84 HIS N . 25167 1 376 . 1 1 122 122 PHE H H 1 9.129 0.02 . 1 . . . . 85 PHE H . 25167 1 377 . 1 1 122 122 PHE C C 13 175.01 0.30 . 1 . . . . 85 PHE C . 25167 1 378 . 1 1 122 122 PHE CA C 13 54.643 0.30 . 1 . . . . 85 PHE CA . 25167 1 379 . 1 1 122 122 PHE CB C 13 36.494 0.30 . 1 . . . . 85 PHE CB . 25167 1 380 . 1 1 122 122 PHE N N 15 130.213 0.30 . 1 . . . . 85 PHE N . 25167 1 381 . 1 1 123 123 GLU H H 1 8.911 0.02 . 1 . . . . 86 GLU H . 25167 1 382 . 1 1 123 123 GLU C C 13 176.97 0.30 . 1 . . . . 86 GLU C . 25167 1 383 . 1 1 123 123 GLU CA C 13 55.919 0.30 . 1 . . . . 86 GLU CA . 25167 1 384 . 1 1 123 123 GLU CB C 13 30.581 0.30 . 1 . . . . 86 GLU CB . 25167 1 385 . 1 1 123 123 GLU N N 15 125.926 0.30 . 1 . . . . 86 GLU N . 25167 1 386 . 1 1 124 124 GLY H H 1 8.636 0.02 . 1 . . . . 87 GLY H . 25167 1 387 . 1 1 124 124 GLY C C 13 177.349 0.30 . 1 . . . . 87 GLY C . 25167 1 388 . 1 1 124 124 GLY CA C 13 46.463 0.30 . 1 . . . . 87 GLY CA . 25167 1 389 . 1 1 124 124 GLY N N 15 108.446 0.30 . 1 . . . . 87 GLY N . 25167 1 390 . 1 1 125 125 LEU H H 1 8.38 0.02 . 1 . . . . 88 LEU H . 25167 1 391 . 1 1 125 125 LEU C C 13 177.507 0.30 . 1 . . . . 88 LEU C . 25167 1 392 . 1 1 125 125 LEU CA C 13 57.61 0.30 . 1 . . . . 88 LEU CA . 25167 1 393 . 1 1 125 125 LEU CB C 13 40.66 0.30 . 1 . . . . 88 LEU CB . 25167 1 394 . 1 1 125 125 LEU N N 15 119.716 0.30 . 1 . . . . 88 LEU N . 25167 1 395 . 1 1 126 126 ASN H H 1 8.475 0.02 . 1 . . . . 89 ASN H . 25167 1 396 . 1 1 126 126 ASN C C 13 175.484 0.30 . 1 . . . . 89 ASN C . 25167 1 397 . 1 1 126 126 ASN CA C 13 54.385 0.30 . 1 . . . . 89 ASN CA . 25167 1 398 . 1 1 126 126 ASN CB C 13 37.16 0.30 . 1 . . . . 89 ASN CB . 25167 1 399 . 1 1 126 126 ASN N N 15 112.367 0.30 . 1 . . . . 89 ASN N . 25167 1 400 . 1 1 127 127 MET H H 1 7.47 0.02 . 1 . . . . 90 MET H . 25167 1 401 . 1 1 127 127 MET C C 13 176.085 0.30 . 1 . . . . 90 MET C . 25167 1 402 . 1 1 127 127 MET CA C 13 54.502 0.30 . 1 . . . . 90 MET CA . 25167 1 403 . 1 1 127 127 MET CB C 13 32.808 0.30 . 1 . . . . 90 MET CB . 25167 1 404 . 1 1 127 127 MET N N 15 117.461 0.30 . 1 . . . . 90 MET N . 25167 1 405 . 1 1 128 128 LEU H H 1 7.311 0.02 . 1 . . . . 91 LEU H . 25167 1 406 . 1 1 128 128 LEU C C 13 176.938 0.30 . 1 . . . . 91 LEU C . 25167 1 407 . 1 1 128 128 LEU CA C 13 56.487 0.30 . 1 . . . . 91 LEU CA . 25167 1 408 . 1 1 128 128 LEU CB C 13 42.502 0.30 . 1 . . . . 91 LEU CB . 25167 1 409 . 1 1 128 128 LEU N N 15 121.323 0.30 . 1 . . . . 91 LEU N . 25167 1 410 . 1 1 129 129 THR H H 1 8.109 0.02 . 1 . . . . 92 THR H . 25167 1 411 . 1 1 129 129 THR C C 13 173.303 0.30 . 1 . . . . 92 THR C . 25167 1 412 . 1 1 129 129 THR CA C 13 60.457 0.30 . 1 . . . . 92 THR CA . 25167 1 413 . 1 1 129 129 THR CB C 13 71.233 0.30 . 1 . . . . 92 THR CB . 25167 1 414 . 1 1 129 129 THR N N 15 113.828 0.30 . 1 . . . . 92 THR N . 25167 1 415 . 1 1 130 130 ALA H H 1 8.419 0.02 . 1 . . . . 93 ALA H . 25167 1 416 . 1 1 130 130 ALA C C 13 177.665 0.30 . 1 . . . . 93 ALA C . 25167 1 417 . 1 1 130 130 ALA CA C 13 52.819 0.30 . 1 . . . . 93 ALA CA . 25167 1 418 . 1 1 130 130 ALA CB C 13 19.749 0.30 . 1 . . . . 93 ALA CB . 25167 1 419 . 1 1 130 130 ALA N N 15 124.469 0.30 . 1 . . . . 93 ALA N . 25167 1 420 . 1 1 131 131 LEU H H 1 8.424 0.02 . 1 . . . . 94 LEU H . 25167 1 421 . 1 1 131 131 LEU C C 13 177.412 0.30 . 1 . . . . 94 LEU C . 25167 1 422 . 1 1 131 131 LEU CA C 13 55.069 0.30 . 1 . . . . 94 LEU CA . 25167 1 423 . 1 1 131 131 LEU CB C 13 42.45 0.30 . 1 . . . . 94 LEU CB . 25167 1 424 . 1 1 131 131 LEU N N 15 122.9 0.30 . 1 . . . . 94 LEU N . 25167 1 425 . 1 1 132 132 LEU H H 1 8.365 0.02 . 1 . . . . 95 LEU H . 25167 1 426 . 1 1 132 132 LEU C C 13 176.053 0.30 . 1 . . . . 95 LEU C . 25167 1 427 . 1 1 132 132 LEU CA C 13 55.03 0.30 . 1 . . . . 95 LEU CA . 25167 1 428 . 1 1 132 132 LEU CB C 13 42.318 0.30 . 1 . . . . 95 LEU CB . 25167 1 429 . 1 1 132 132 LEU N N 15 124.419 0.30 . 1 . . . . 95 LEU N . 25167 1 430 . 1 1 133 133 ALA H H 1 7.719 0.02 . 1 . . . . 96 ALA H . 25167 1 431 . 1 1 133 133 ALA CA C 13 53.651 0.30 . 1 . . . . 96 ALA CA . 25167 1 432 . 1 1 133 133 ALA CB C 13 20.472 0.30 . 1 . . . . 96 ALA CB . 25167 1 433 . 1 1 133 133 ALA N N 15 128.754 0.30 . 1 . . . . 96 ALA N . 25167 1 stop_ save_