data_51222 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51222 _Entry.Title ; Calmodulin bound to the beta-subunit of the retinal cyclic nucleotide-gated cation channel ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-12-06 _Entry.Accession_date 2021-12-06 _Entry.Last_release_date 2021-12-06 _Entry.Original_release_date 2021-12-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Aritra Bej . . . 0000-0002-5561-1891 51222 2 James Ames . B. . 0000-0003-0934-2595 51222 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Chemistry, University of California, Davis, CA, 95616, USA' . 51222 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51222 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 459 51222 '15N chemical shifts' 122 51222 '1H chemical shifts' 704 51222 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2022-06-20 2021-12-06 update author 'update assignments' 51222 2 . . 2022-05-05 2021-12-06 update BMRB 'update entry citation' 51222 1 . . 2022-02-18 2021-12-06 original author 'original release' 51222 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51222 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35107779 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Chemical shift assignments of calmodulin bound to the beta-subunit of a retinal cyclic nucleotide-gated channel (CNGB1) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 1 _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 147 _Citation.Page_last 151 _Citation.Year 2022 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Aritra Bej . . . . 51222 1 2 James Ames . B. . . 51222 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51222 _Assembly.ID 1 _Assembly.Name Calmodulin _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 4 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 Calmodulin 1 $entity_1 . . yes native no no . . . 51222 1 2 'CA ion, 1' 2 $entity_CA . . no na no no . . . 51222 1 3 'CA ion, 2' 2 $entity_CA . . no na no no . . . 51222 1 4 'CA ion, 3' 2 $entity_CA . . no na no no . . . 51222 1 5 'CA ion, 4' 2 $entity_CA . . no na no no . . . 51222 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51222 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MADQLTEEQIAEFKEAFSLF DKDGDGTITTKELGTVMRSL GQNPTEAELQDMINEVDADG NGTIDFPEFLTMMARKMKDT DSEEEIREAFRVFDKDGNGY ISAAELRHVMTNLGEKLTDE EVDEMIREADIDGDGQVNYE EFVQMMTAK ; _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 . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _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 . 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 yes NCBI AAD45181 . Calmodulin . . . . . . . . . . . . . . 51222 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 . MET . 51222 1 2 . ALA . 51222 1 3 . ASP . 51222 1 4 . GLN . 51222 1 5 . LEU . 51222 1 6 . THR . 51222 1 7 . GLU . 51222 1 8 . GLU . 51222 1 9 . GLN . 51222 1 10 . ILE . 51222 1 11 . ALA . 51222 1 12 . GLU . 51222 1 13 . PHE . 51222 1 14 . LYS . 51222 1 15 . GLU . 51222 1 16 . ALA . 51222 1 17 . PHE . 51222 1 18 . SER . 51222 1 19 . LEU . 51222 1 20 . PHE . 51222 1 21 . ASP . 51222 1 22 . LYS . 51222 1 23 . ASP . 51222 1 24 . GLY . 51222 1 25 . ASP . 51222 1 26 . GLY . 51222 1 27 . THR . 51222 1 28 . ILE . 51222 1 29 . THR . 51222 1 30 . THR . 51222 1 31 . LYS . 51222 1 32 . GLU . 51222 1 33 . LEU . 51222 1 34 . GLY . 51222 1 35 . THR . 51222 1 36 . VAL . 51222 1 37 . MET . 51222 1 38 . ARG . 51222 1 39 . SER . 51222 1 40 . LEU . 51222 1 41 . GLY . 51222 1 42 . GLN . 51222 1 43 . ASN . 51222 1 44 . PRO . 51222 1 45 . THR . 51222 1 46 . GLU . 51222 1 47 . ALA . 51222 1 48 . GLU . 51222 1 49 . LEU . 51222 1 50 . GLN . 51222 1 51 . ASP . 51222 1 52 . MET . 51222 1 53 . ILE . 51222 1 54 . ASN . 51222 1 55 . GLU . 51222 1 56 . VAL . 51222 1 57 . ASP . 51222 1 58 . ALA . 51222 1 59 . ASP . 51222 1 60 . GLY . 51222 1 61 . ASN . 51222 1 62 . GLY . 51222 1 63 . THR . 51222 1 64 . ILE . 51222 1 65 . ASP . 51222 1 66 . PHE . 51222 1 67 . PRO . 51222 1 68 . GLU . 51222 1 69 . PHE . 51222 1 70 . LEU . 51222 1 71 . THR . 51222 1 72 . MET . 51222 1 73 . MET . 51222 1 74 . ALA . 51222 1 75 . ARG . 51222 1 76 . LYS . 51222 1 77 . MET . 51222 1 78 . LYS . 51222 1 79 . ASP . 51222 1 80 . THR . 51222 1 81 . ASP . 51222 1 82 . SER . 51222 1 83 . GLU . 51222 1 84 . GLU . 51222 1 85 . GLU . 51222 1 86 . ILE . 51222 1 87 . ARG . 51222 1 88 . GLU . 51222 1 89 . ALA . 51222 1 90 . PHE . 51222 1 91 . ARG . 51222 1 92 . VAL . 51222 1 93 . PHE . 51222 1 94 . ASP . 51222 1 95 . LYS . 51222 1 96 . ASP . 51222 1 97 . GLY . 51222 1 98 . ASN . 51222 1 99 . GLY . 51222 1 100 . TYR . 51222 1 101 . ILE . 51222 1 102 . SER . 51222 1 103 . ALA . 51222 1 104 . ALA . 51222 1 105 . GLU . 51222 1 106 . LEU . 51222 1 107 . ARG . 51222 1 108 . HIS . 51222 1 109 . VAL . 51222 1 110 . MET . 51222 1 111 . THR . 51222 1 112 . ASN . 51222 1 113 . LEU . 51222 1 114 . GLY . 51222 1 115 . GLU . 51222 1 116 . LYS . 51222 1 117 . LEU . 51222 1 118 . THR . 51222 1 119 . ASP . 51222 1 120 . GLU . 51222 1 121 . GLU . 51222 1 122 . VAL . 51222 1 123 . ASP . 51222 1 124 . GLU . 51222 1 125 . MET . 51222 1 126 . ILE . 51222 1 127 . ARG . 51222 1 128 . GLU . 51222 1 129 . ALA . 51222 1 130 . ASP . 51222 1 131 . ILE . 51222 1 132 . ASP . 51222 1 133 . GLY . 51222 1 134 . ASP . 51222 1 135 . GLY . 51222 1 136 . GLN . 51222 1 137 . VAL . 51222 1 138 . ASN . 51222 1 139 . TYR . 51222 1 140 . GLU . 51222 1 141 . GLU . 51222 1 142 . PHE . 51222 1 143 . VAL . 51222 1 144 . GLN . 51222 1 145 . MET . 51222 1 146 . MET . 51222 1 147 . THR . 51222 1 148 . ALA . 51222 1 149 . LYS . 51222 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51222 1 . ALA 2 2 51222 1 . ASP 3 3 51222 1 . GLN 4 4 51222 1 . LEU 5 5 51222 1 . THR 6 6 51222 1 . GLU 7 7 51222 1 . GLU 8 8 51222 1 . GLN 9 9 51222 1 . ILE 10 10 51222 1 . ALA 11 11 51222 1 . GLU 12 12 51222 1 . PHE 13 13 51222 1 . LYS 14 14 51222 1 . GLU 15 15 51222 1 . ALA 16 16 51222 1 . PHE 17 17 51222 1 . SER 18 18 51222 1 . LEU 19 19 51222 1 . PHE 20 20 51222 1 . ASP 21 21 51222 1 . LYS 22 22 51222 1 . ASP 23 23 51222 1 . GLY 24 24 51222 1 . ASP 25 25 51222 1 . GLY 26 26 51222 1 . THR 27 27 51222 1 . ILE 28 28 51222 1 . THR 29 29 51222 1 . THR 30 30 51222 1 . LYS 31 31 51222 1 . GLU 32 32 51222 1 . LEU 33 33 51222 1 . GLY 34 34 51222 1 . THR 35 35 51222 1 . VAL 36 36 51222 1 . MET 37 37 51222 1 . ARG 38 38 51222 1 . SER 39 39 51222 1 . LEU 40 40 51222 1 . GLY 41 41 51222 1 . GLN 42 42 51222 1 . ASN 43 43 51222 1 . PRO 44 44 51222 1 . THR 45 45 51222 1 . GLU 46 46 51222 1 . ALA 47 47 51222 1 . GLU 48 48 51222 1 . LEU 49 49 51222 1 . GLN 50 50 51222 1 . ASP 51 51 51222 1 . MET 52 52 51222 1 . ILE 53 53 51222 1 . ASN 54 54 51222 1 . GLU 55 55 51222 1 . VAL 56 56 51222 1 . ASP 57 57 51222 1 . ALA 58 58 51222 1 . ASP 59 59 51222 1 . GLY 60 60 51222 1 . ASN 61 61 51222 1 . GLY 62 62 51222 1 . THR 63 63 51222 1 . ILE 64 64 51222 1 . ASP 65 65 51222 1 . PHE 66 66 51222 1 . PRO 67 67 51222 1 . GLU 68 68 51222 1 . PHE 69 69 51222 1 . LEU 70 70 51222 1 . THR 71 71 51222 1 . MET 72 72 51222 1 . MET 73 73 51222 1 . ALA 74 74 51222 1 . ARG 75 75 51222 1 . LYS 76 76 51222 1 . MET 77 77 51222 1 . LYS 78 78 51222 1 . ASP 79 79 51222 1 . THR 80 80 51222 1 . ASP 81 81 51222 1 . SER 82 82 51222 1 . GLU 83 83 51222 1 . GLU 84 84 51222 1 . GLU 85 85 51222 1 . ILE 86 86 51222 1 . ARG 87 87 51222 1 . GLU 88 88 51222 1 . ALA 89 89 51222 1 . PHE 90 90 51222 1 . ARG 91 91 51222 1 . VAL 92 92 51222 1 . PHE 93 93 51222 1 . ASP 94 94 51222 1 . LYS 95 95 51222 1 . ASP 96 96 51222 1 . GLY 97 97 51222 1 . ASN 98 98 51222 1 . GLY 99 99 51222 1 . TYR 100 100 51222 1 . ILE 101 101 51222 1 . SER 102 102 51222 1 . ALA 103 103 51222 1 . ALA 104 104 51222 1 . GLU 105 105 51222 1 . LEU 106 106 51222 1 . ARG 107 107 51222 1 . HIS 108 108 51222 1 . VAL 109 109 51222 1 . MET 110 110 51222 1 . THR 111 111 51222 1 . ASN 112 112 51222 1 . LEU 113 113 51222 1 . GLY 114 114 51222 1 . GLU 115 115 51222 1 . LYS 116 116 51222 1 . LEU 117 117 51222 1 . THR 118 118 51222 1 . ASP 119 119 51222 1 . GLU 120 120 51222 1 . GLU 121 121 51222 1 . VAL 122 122 51222 1 . ASP 123 123 51222 1 . GLU 124 124 51222 1 . MET 125 125 51222 1 . ILE 126 126 51222 1 . ARG 127 127 51222 1 . GLU 128 128 51222 1 . ALA 129 129 51222 1 . ASP 130 130 51222 1 . ILE 131 131 51222 1 . ASP 132 132 51222 1 . GLY 133 133 51222 1 . ASP 134 134 51222 1 . GLY 135 135 51222 1 . GLN 136 136 51222 1 . VAL 137 137 51222 1 . ASN 138 138 51222 1 . TYR 139 139 51222 1 . GLU 140 140 51222 1 . GLU 141 141 51222 1 . PHE 142 142 51222 1 . VAL 143 143 51222 1 . GLN 144 144 51222 1 . MET 145 145 51222 1 . MET 146 146 51222 1 . THR 147 147 51222 1 . ALA 148 148 51222 1 . LYS 149 149 51222 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 51222 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name entity_CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 51222 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 51222 2 CA 'Three letter code' 51222 2 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 1 CA $chem_comp_CA 51222 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51222 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51222 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51222 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pET11b . . . 51222 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 51222 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 51222 CA InChI=1S/Ca/q+2 InChI InChI 1.03 51222 CA [Ca++] SMILES CACTVS 3.341 51222 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 51222 CA [Ca+2] SMILES ACDLabs 10.04 51222 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 51222 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51222 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 51222 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51222 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 51222 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51222 _Sample.ID 1 _Sample.Name '13C 15N Calmodulin' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Calmodulin '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 51222 1 2 Tris-d11 'natural abundance' . . . . . . 20 . . mM . . . . 51222 1 3 CaCl2 'natural abundance' . . . . . . 1 . . mM . . . . 51222 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51222 _Sample.ID 2 _Sample.Name '13C 15N Calmodulin in D2O' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 Calmodulin '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 51222 2 2 Tris-d11 'natural abundance' . . . . . . 20 . . mM . . . . 51222 2 3 CaCl2 'natural abundance' . . . . . . 1 . . mM . . . . 51222 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51222 _Sample.ID 3 _Sample.Name '10% 13C 15N Calmodulin' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Calmodulin '[U-10% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 51222 3 2 Tris-d11 'natural abundance' . . . . . . 20 . . mM . . . . 51222 3 3 CaCl2 'natural abundance' . . . . . . 1 . . mM . . . . 51222 3 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 51222 _Sample_condition_list.ID 1 _Sample_condition_list.Name '20 mM Tris-d11 (pH 7.0) and 1 mM CaCl2' _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 7.0 . pH 51222 1 pressure 1 . atm 51222 1 temperature 308 . K 51222 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51222 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51222 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51222 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51222 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51222 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51222 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51222 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51222 1 2 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51222 1 3 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51222 1 4 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51222 1 5 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51222 1 6 '3D HBHA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51222 1 7 '3D HBHANH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51222 1 8 '3D C(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51222 1 9 '3D H(CCO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51222 1 10 '2D 1H-13C HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51222 1 11 '2D 1H-13C HSQC' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51222 1 12 '3D HCCH-TOCSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51222 1 13 '3D 13C-separated NOESY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51222 1 14 '2D 1H-13C HSQC aromatic' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51222 1 15 '2D 1H-13C HSQC aromatic' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51222 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51222 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51222 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1 . . . . . 51222 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51222 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51222 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Calmodulin-CNGB1 complex' _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 $chem_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' . . . 51222 1 2 '3D HNCO' . . . 51222 1 3 '3D HNCA' . . . 51222 1 4 '3D HNCACB' . . . 51222 1 5 '3D CBCA(CO)NH' . . . 51222 1 6 '3D HBHA(CO)NH' . . . 51222 1 7 '3D HBHANH' . . . 51222 1 8 '3D C(CO)NH' . . . 51222 1 9 '3D H(CCO)NH' . . . 51222 1 10 '2D 1H-13C HSQC' . . . 51222 1 12 '3D HCCH-TOCSY' . . . 51222 1 13 '3D 13C-separated NOESY' . . . 51222 1 14 '2D 1H-13C HSQC aromatic' . . . 51222 1 15 '2D 1H-13C HSQC aromatic' . . . 51222 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51222 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 ALA HA H 1 4.347 0.000 . 1 . . . . . 2 A HA . 51222 1 2 . 1 . 1 2 2 ALA HB1 H 1 1.419 0.010 . 1 . . . . . 2 A HB . 51222 1 3 . 1 . 1 2 2 ALA HB2 H 1 1.419 0.010 . 1 . . . . . 2 A HB . 51222 1 4 . 1 . 1 2 2 ALA HB3 H 1 1.419 0.010 . 1 . . . . . 2 A HB . 51222 1 5 . 1 . 1 2 2 ALA C C 13 176.997 0.000 . 1 . . . . . 2 A C . 51222 1 6 . 1 . 1 2 2 ALA CA C 13 52.884 0.000 . 1 . . . . . 2 A CA . 51222 1 7 . 1 . 1 2 2 ALA CB C 13 19.098 0.061 . 1 . . . . . 2 A CB . 51222 1 8 . 1 . 1 3 3 ASP H H 1 8.306 0.001 . 1 . . . . . 3 D H . 51222 1 9 . 1 . 1 3 3 ASP HA H 1 4.662 0.009 . 1 . . . . . 3 D HA . 51222 1 10 . 1 . 1 3 3 ASP HB2 H 1 2.724 0.012 . 2 . . . . . 3 D HB2 . 51222 1 11 . 1 . 1 3 3 ASP HB3 H 1 2.582 0.007 . 2 . . . . . 3 D HB3 . 51222 1 12 . 1 . 1 3 3 ASP C C 13 175.627 0.000 . 1 . . . . . 3 D C . 51222 1 13 . 1 . 1 3 3 ASP CA C 13 54.750 0.028 . 1 . . . . . 3 D CA . 51222 1 14 . 1 . 1 3 3 ASP CB C 13 41.455 0.011 . 1 . . . . . 3 D CB . 51222 1 15 . 1 . 1 3 3 ASP N N 15 118.473 0.068 . 1 . . . . . 3 D N . 51222 1 16 . 1 . 1 4 4 GLN H H 1 8.306 0.002 . 1 . . . . . 4 Q H . 51222 1 17 . 1 . 1 4 4 GLN HA H 1 4.415 0.008 . 1 . . . . . 4 Q HA . 51222 1 18 . 1 . 1 4 4 GLN HB2 H 1 2.008 0.007 . 2 . . . . . 4 Q HB2 . 51222 1 19 . 1 . 1 4 4 GLN HB3 H 1 2.123 0.011 . 2 . . . . . 4 Q HB3 . 51222 1 20 . 1 . 1 4 4 GLN HG2 H 1 2.376 0.000 . 1 . . . . . 4 Q HG . 51222 1 21 . 1 . 1 4 4 GLN HG3 H 1 2.376 0.000 . 1 . . . . . 4 Q HG . 51222 1 22 . 1 . 1 4 4 GLN C C 13 175.594 0.000 . 1 . . . . . 4 Q C . 51222 1 23 . 1 . 1 4 4 GLN CA C 13 55.631 0.088 . 1 . . . . . 4 Q CA . 51222 1 24 . 1 . 1 4 4 GLN CB C 13 29.903 0.004 . 1 . . . . . 4 Q CB . 51222 1 25 . 1 . 1 4 4 GLN CG C 13 33.727 0.000 . 1 . . . . . 4 Q CG . 51222 1 26 . 1 . 1 4 4 GLN N N 15 119.741 0.014 . 1 . . . . . 4 Q N . 51222 1 27 . 1 . 1 5 5 LEU H H 1 8.255 0.003 . 1 . . . . . 5 L H . 51222 1 28 . 1 . 1 5 5 LEU HA H 1 4.699 0.005 . 1 . . . . . 5 L HA . 51222 1 29 . 1 . 1 5 5 LEU HB2 H 1 1.761 0.005 . 2 . . . . . 5 L HB2 . 51222 1 30 . 1 . 1 5 5 LEU HB3 H 1 1.548 0.007 . 2 . . . . . 5 L HB3 . 51222 1 31 . 1 . 1 5 5 LEU HG H 1 0.963 0.000 . 1 . . . . . 5 L HG . 51222 1 32 . 1 . 1 5 5 LEU HD11 H 1 0.960 0.004 . 1 . . . . . 5 L HD1 . 51222 1 33 . 1 . 1 5 5 LEU HD12 H 1 0.960 0.004 . 1 . . . . . 5 L HD1 . 51222 1 34 . 1 . 1 5 5 LEU HD13 H 1 0.960 0.004 . 1 . . . . . 5 L HD1 . 51222 1 35 . 1 . 1 5 5 LEU HD21 H 1 0.975 0.008 . 1 . . . . . 5 L HD2 . 51222 1 36 . 1 . 1 5 5 LEU HD22 H 1 0.975 0.008 . 1 . . . . . 5 L HD2 . 51222 1 37 . 1 . 1 5 5 LEU HD23 H 1 0.975 0.008 . 1 . . . . . 5 L HD2 . 51222 1 38 . 1 . 1 5 5 LEU C C 13 177.656 0.000 . 1 . . . . . 5 L C . 51222 1 39 . 1 . 1 5 5 LEU CA C 13 54.435 0.057 . 1 . . . . . 5 L CA . 51222 1 40 . 1 . 1 5 5 LEU CB C 13 43.600 0.026 . 1 . . . . . 5 L CB . 51222 1 41 . 1 . 1 5 5 LEU CD1 C 13 23.817 0.017 . 1 . . . . . 5 L CD1 . 51222 1 42 . 1 . 1 5 5 LEU CD2 C 13 26.782 0.015 . 1 . . . . . 5 L CD2 . 51222 1 43 . 1 . 1 5 5 LEU N N 15 123.151 0.017 . 1 . . . . . 5 L N . 51222 1 44 . 1 . 1 6 6 THR H H 1 8.677 0.003 . 1 . . . . . 6 T H . 51222 1 45 . 1 . 1 6 6 THR HA H 1 4.510 0.006 . 1 . . . . . 6 T HA . 51222 1 46 . 1 . 1 6 6 THR HB H 1 4.805 0.010 . 1 . . . . . 6 T HB . 51222 1 47 . 1 . 1 6 6 THR HG21 H 1 1.362 0.004 . 1 . . . . . 6 T HG2 . 51222 1 48 . 1 . 1 6 6 THR HG22 H 1 1.362 0.004 . 1 . . . . . 6 T HG2 . 51222 1 49 . 1 . 1 6 6 THR HG23 H 1 1.362 0.004 . 1 . . . . . 6 T HG2 . 51222 1 50 . 1 . 1 6 6 THR C C 13 175.520 0.000 . 1 . . . . . 6 T C . 51222 1 51 . 1 . 1 6 6 THR CA C 13 60.521 0.053 . 1 . . . . . 6 T CA . 51222 1 52 . 1 . 1 6 6 THR CB C 13 71.221 0.033 . 1 . . . . . 6 T CB . 51222 1 53 . 1 . 1 6 6 THR CG2 C 13 21.802 0.011 . 1 . . . . . 6 T CG2 . 51222 1 54 . 1 . 1 6 6 THR N N 15 113.044 0.026 . 1 . . . . . 6 T N . 51222 1 55 . 1 . 1 7 7 GLU H H 1 9.004 0.001 . 1 . . . . . 7 E H . 51222 1 56 . 1 . 1 7 7 GLU HA H 1 4.005 0.008 . 1 . . . . . 7 E HA . 51222 1 57 . 1 . 1 7 7 GLU HB2 H 1 2.079 0.008 . 1 . . . . . 7 E HB . 51222 1 58 . 1 . 1 7 7 GLU HB3 H 1 2.079 0.008 . 1 . . . . . 7 E HB . 51222 1 59 . 1 . 1 7 7 GLU HG2 H 1 2.393 0.000 . 1 . . . . . 7 E HG . 51222 1 60 . 1 . 1 7 7 GLU HG3 H 1 2.393 0.000 . 1 . . . . . 7 E HG . 51222 1 61 . 1 . 1 7 7 GLU C C 13 179.470 0.000 . 1 . . . . . 7 E C . 51222 1 62 . 1 . 1 7 7 GLU CA C 13 60.083 0.046 . 1 . . . . . 7 E CA . 51222 1 63 . 1 . 1 7 7 GLU CB C 13 29.280 0.016 . 1 . . . . . 7 E CB . 51222 1 64 . 1 . 1 7 7 GLU CG C 13 36.615 0.000 . 1 . . . . . 7 E CG . 51222 1 65 . 1 . 1 7 7 GLU N N 15 120.491 0.020 . 1 . . . . . 7 E N . 51222 1 66 . 1 . 1 8 8 GLU H H 1 8.725 0.002 . 1 . . . . . 8 E H . 51222 1 67 . 1 . 1 8 8 GLU HA H 1 4.106 0.000 . 1 . . . . . 8 E HA . 51222 1 68 . 1 . 1 8 8 GLU CA C 13 60.051 0.047 . 1 . . . . . 8 E CA . 51222 1 69 . 1 . 1 8 8 GLU CB C 13 29.105 0.000 . 1 . . . . . 8 E CB . 51222 1 70 . 1 . 1 8 8 GLU N N 15 119.407 0.070 . 1 . . . . . 8 E N . 51222 1 71 . 1 . 1 9 9 GLN H H 1 7.723 0.001 . 1 . . . . . 9 Q H . 51222 1 72 . 1 . 1 9 9 GLN HA H 1 3.910 0.006 . 1 . . . . . 9 Q HA . 51222 1 73 . 1 . 1 9 9 GLN HB2 H 1 1.712 0.004 . 2 . . . . . 9 Q HB2 . 51222 1 74 . 1 . 1 9 9 GLN HB3 H 1 2.392 0.000 . 2 . . . . . 9 Q HB3 . 51222 1 75 . 1 . 1 9 9 GLN C C 13 178.244 0.000 . 1 . . . . . 9 Q C . 51222 1 76 . 1 . 1 9 9 GLN CA C 13 58.662 0.039 . 1 . . . . . 9 Q CA . 51222 1 77 . 1 . 1 9 9 GLN CB C 13 29.334 0.030 . 1 . . . . . 9 Q CB . 51222 1 78 . 1 . 1 9 9 GLN CG C 13 34.951 0.000 . 1 . . . . . 9 Q CG . 51222 1 79 . 1 . 1 9 9 GLN N N 15 120.287 0.013 . 1 . . . . . 9 Q N . 51222 1 80 . 1 . 1 10 10 ILE H H 1 8.355 0.003 . 1 . . . . . 10 I H . 51222 1 81 . 1 . 1 10 10 ILE HA H 1 3.732 0.006 . 1 . . . . . 10 I HA . 51222 1 82 . 1 . 1 10 10 ILE HB H 1 1.989 0.006 . 1 . . . . . 10 I HB . 51222 1 83 . 1 . 1 10 10 ILE HG12 H 1 1.838 0.006 . 1 . . . . . 10 I HG1 . 51222 1 84 . 1 . 1 10 10 ILE HG13 H 1 1.838 0.006 . 1 . . . . . 10 I HG1 . 51222 1 85 . 1 . 1 10 10 ILE HG21 H 1 1.147 0.005 . 1 . . . . . 10 I HG2 . 51222 1 86 . 1 . 1 10 10 ILE HG22 H 1 1.147 0.005 . 1 . . . . . 10 I HG2 . 51222 1 87 . 1 . 1 10 10 ILE HG23 H 1 1.147 0.005 . 1 . . . . . 10 I HG2 . 51222 1 88 . 1 . 1 10 10 ILE HD11 H 1 0.887 0.011 . 1 . . . . . 10 I HD1 . 51222 1 89 . 1 . 1 10 10 ILE HD12 H 1 0.887 0.011 . 1 . . . . . 10 I HD1 . 51222 1 90 . 1 . 1 10 10 ILE HD13 H 1 0.887 0.011 . 1 . . . . . 10 I HD1 . 51222 1 91 . 1 . 1 10 10 ILE C C 13 177.811 0.000 . 1 . . . . . 10 I C . 51222 1 92 . 1 . 1 10 10 ILE CA C 13 66.235 0.056 . 1 . . . . . 10 I CA . 51222 1 93 . 1 . 1 10 10 ILE CB C 13 37.783 0.023 . 1 . . . . . 10 I CB . 51222 1 94 . 1 . 1 10 10 ILE CG1 C 13 30.193 0.000 . 1 . . . . . 10 I CG1 . 51222 1 95 . 1 . 1 10 10 ILE CG2 C 13 17.470 0.010 . 1 . . . . . 10 I CG2 . 51222 1 96 . 1 . 1 10 10 ILE CD1 C 13 13.027 0.086 . 1 . . . . . 10 I CD1 . 51222 1 97 . 1 . 1 10 10 ILE N N 15 119.475 0.047 . 1 . . . . . 10 I N . 51222 1 98 . 1 . 1 11 11 ALA H H 1 8.009 0.002 . 1 . . . . . 11 A H . 51222 1 99 . 1 . 1 11 11 ALA HA H 1 4.150 0.006 . 1 . . . . . 11 A HA . 51222 1 100 . 1 . 1 11 11 ALA HB1 H 1 1.559 0.006 . 1 . . . . . 11 A HB . 51222 1 101 . 1 . 1 11 11 ALA HB2 H 1 1.559 0.006 . 1 . . . . . 11 A HB . 51222 1 102 . 1 . 1 11 11 ALA HB3 H 1 1.559 0.006 . 1 . . . . . 11 A HB . 51222 1 103 . 1 . 1 11 11 ALA C C 13 180.963 0.000 . 1 . . . . . 11 A C . 51222 1 104 . 1 . 1 11 11 ALA CA C 13 55.559 0.042 . 1 . . . . . 11 A CA . 51222 1 105 . 1 . 1 11 11 ALA CB C 13 17.885 0.040 . 1 . . . . . 11 A CB . 51222 1 106 . 1 . 1 11 11 ALA N N 15 121.300 0.032 . 1 . . . . . 11 A N . 51222 1 107 . 1 . 1 12 12 GLU H H 1 7.783 0.001 . 1 . . . . . 12 E H . 51222 1 108 . 1 . 1 12 12 GLU HA H 1 4.185 0.003 . 1 . . . . . 12 E HA . 51222 1 109 . 1 . 1 12 12 GLU HB2 H 1 1.970 0.003 . 2 . . . . . 12 E HB2 . 51222 1 110 . 1 . 1 12 12 GLU HB3 H 1 2.075 0.010 . 2 . . . . . 12 E HB3 . 51222 1 111 . 1 . 1 12 12 GLU HG2 H 1 2.165 0.000 . 2 . . . . . 12 E HG2 . 51222 1 112 . 1 . 1 12 12 GLU HG3 H 1 2.410 0.000 . 2 . . . . . 12 E HG3 . 51222 1 113 . 1 . 1 12 12 GLU C C 13 180.449 0.000 . 1 . . . . . 12 E C . 51222 1 114 . 1 . 1 12 12 GLU CA C 13 59.409 0.059 . 1 . . . . . 12 E CA . 51222 1 115 . 1 . 1 12 12 GLU CB C 13 29.242 0.014 . 1 . . . . . 12 E CB . 51222 1 116 . 1 . 1 12 12 GLU CG C 13 36.073 0.000 . 1 . . . . . 12 E CG . 51222 1 117 . 1 . 1 12 12 GLU N N 15 119.673 0.015 . 1 . . . . . 12 E N . 51222 1 118 . 1 . 1 13 13 PHE H H 1 8.568 0.003 . 1 . . . . . 13 F H . 51222 1 119 . 1 . 1 13 13 PHE HA H 1 5.054 0.008 . 1 . . . . . 13 F HA . 51222 1 120 . 1 . 1 13 13 PHE HB2 H 1 3.507 0.005 . 1 . . . . . 13 F HB . 51222 1 121 . 1 . 1 13 13 PHE HB3 H 1 3.507 0.005 . 1 . . . . . 13 F HB . 51222 1 122 . 1 . 1 13 13 PHE HD1 H 1 7.258 0.001 . 1 . . . . . 13 F HD . 51222 1 123 . 1 . 1 13 13 PHE HD2 H 1 7.258 0.001 . 1 . . . . . 13 F HD . 51222 1 124 . 1 . 1 13 13 PHE HE1 H 1 7.345 0.000 . 1 . . . . . 13 F HE . 51222 1 125 . 1 . 1 13 13 PHE HE2 H 1 7.345 0.000 . 1 . . . . . 13 F HE . 51222 1 126 . 1 . 1 13 13 PHE C C 13 178.731 0.000 . 1 . . . . . 13 F C . 51222 1 127 . 1 . 1 13 13 PHE CA C 13 59.223 0.077 . 1 . . . . . 13 F CA . 51222 1 128 . 1 . 1 13 13 PHE CB C 13 37.770 0.069 . 1 . . . . . 13 F CB . 51222 1 129 . 1 . 1 13 13 PHE N N 15 120.091 0.039 . 1 . . . . . 13 F N . 51222 1 130 . 1 . 1 14 14 LYS H H 1 9.198 0.003 . 1 . . . . . 14 K H . 51222 1 131 . 1 . 1 14 14 LYS HA H 1 4.065 0.000 . 1 . . . . . 14 K HA . 51222 1 132 . 1 . 1 14 14 LYS HB2 H 1 1.949 0.003 . 1 . . . . . 14 K HB . 51222 1 133 . 1 . 1 14 14 LYS HB3 H 1 1.949 0.003 . 1 . . . . . 14 K HB . 51222 1 134 . 1 . 1 14 14 LYS C C 13 179.327 0.000 . 1 . . . . . 14 K C . 51222 1 135 . 1 . 1 14 14 LYS CA C 13 60.132 0.057 . 1 . . . . . 14 K CA . 51222 1 136 . 1 . 1 14 14 LYS CB C 13 31.946 0.062 . 1 . . . . . 14 K CB . 51222 1 137 . 1 . 1 14 14 LYS N N 15 123.554 0.035 . 1 . . . . . 14 K N . 51222 1 138 . 1 . 1 15 15 GLU H H 1 7.846 0.007 . 1 . . . . . 15 E H . 51222 1 139 . 1 . 1 15 15 GLU HA H 1 4.165 0.004 . 1 . . . . . 15 E HA . 51222 1 140 . 1 . 1 15 15 GLU HB2 H 1 2.262 0.010 . 1 . . . . . 15 E HB . 51222 1 141 . 1 . 1 15 15 GLU HB3 H 1 2.262 0.010 . 1 . . . . . 15 E HB . 51222 1 142 . 1 . 1 15 15 GLU HG2 H 1 2.451 0.000 . 1 . . . . . 15 E HG . 51222 1 143 . 1 . 1 15 15 GLU HG3 H 1 2.451 0.000 . 1 . . . . . 15 E HG . 51222 1 144 . 1 . 1 15 15 GLU C C 13 179.504 0.000 . 1 . . . . . 15 E C . 51222 1 145 . 1 . 1 15 15 GLU CA C 13 59.478 0.054 . 1 . . . . . 15 E CA . 51222 1 146 . 1 . 1 15 15 GLU CB C 13 29.168 0.011 . 1 . . . . . 15 E CB . 51222 1 147 . 1 . 1 15 15 GLU CG C 13 36.081 0.000 . 1 . . . . . 15 E CG . 51222 1 148 . 1 . 1 15 15 GLU N N 15 120.498 0.080 . 1 . . . . . 15 E N . 51222 1 149 . 1 . 1 16 16 ALA H H 1 8.007 0.003 . 1 . . . . . 16 A H . 51222 1 150 . 1 . 1 16 16 ALA HA H 1 4.310 0.010 . 1 . . . . . 16 A HA . 51222 1 151 . 1 . 1 16 16 ALA HB1 H 1 1.991 0.007 . 1 . . . . . 16 A HB . 51222 1 152 . 1 . 1 16 16 ALA HB2 H 1 1.991 0.007 . 1 . . . . . 16 A HB . 51222 1 153 . 1 . 1 16 16 ALA HB3 H 1 1.991 0.007 . 1 . . . . . 16 A HB . 51222 1 154 . 1 . 1 16 16 ALA C C 13 178.954 0.000 . 1 . . . . . 16 A C . 51222 1 155 . 1 . 1 16 16 ALA CA C 13 55.334 0.081 . 1 . . . . . 16 A CA . 51222 1 156 . 1 . 1 16 16 ALA CB C 13 18.178 0.042 . 1 . . . . . 16 A CB . 51222 1 157 . 1 . 1 16 16 ALA N N 15 122.382 0.078 . 1 . . . . . 16 A N . 51222 1 158 . 1 . 1 17 17 PHE H H 1 8.783 0.009 . 1 . . . . . 17 F H . 51222 1 159 . 1 . 1 17 17 PHE HA H 1 3.289 0.000 . 1 . . . . . 17 F HA . 51222 1 160 . 1 . 1 17 17 PHE HD1 H 1 6.704 0.001 . 1 . . . . . 17 F HD . 51222 1 161 . 1 . 1 17 17 PHE HD2 H 1 6.704 0.001 . 1 . . . . . 17 F HD . 51222 1 162 . 1 . 1 17 17 PHE HE1 H 1 7.116 0.000 . 1 . . . . . 17 F HE . 51222 1 163 . 1 . 1 17 17 PHE HE2 H 1 7.116 0.000 . 1 . . . . . 17 F HE . 51222 1 164 . 1 . 1 17 17 PHE C C 13 177.632 0.000 . 1 . . . . . 17 F C . 51222 1 165 . 1 . 1 17 17 PHE CA C 13 62.052 0.031 . 1 . . . . . 17 F CA . 51222 1 166 . 1 . 1 17 17 PHE CB C 13 39.740 0.037 . 1 . . . . . 17 F CB . 51222 1 167 . 1 . 1 17 17 PHE N N 15 119.084 0.040 . 1 . . . . . 17 F N . 51222 1 168 . 1 . 1 18 18 SER H H 1 7.988 0.006 . 1 . . . . . 18 S H . 51222 1 169 . 1 . 1 18 18 SER HA H 1 4.165 0.019 . 1 . . . . . 18 S HA . 51222 1 170 . 1 . 1 18 18 SER C C 13 174.889 0.000 . 1 . . . . . 18 S C . 51222 1 171 . 1 . 1 18 18 SER CA C 13 61.469 0.042 . 1 . . . . . 18 S CA . 51222 1 172 . 1 . 1 18 18 SER CB C 13 63.092 0.000 . 1 . . . . . 18 S CB . 51222 1 173 . 1 . 1 18 18 SER N N 15 113.163 0.177 . 1 . . . . . 18 S N . 51222 1 174 . 1 . 1 19 19 LEU H H 1 7.447 0.003 . 1 . . . . . 19 L H . 51222 1 175 . 1 . 1 19 19 LEU N N 15 120.647 0.092 . 1 . . . . . 19 L N . 51222 1 176 . 1 . 1 20 20 PHE HD1 H 1 7.319 0.000 . 1 . . . . . 20 F HD1 . 51222 1 177 . 1 . 1 20 20 PHE HD2 H 1 7.319 0.000 . 1 . . . . . 20 F HD2 . 51222 1 178 . 1 . 1 20 20 PHE HE1 H 1 7.322 0.000 . 1 . . . . . 20 F HE1 . 51222 1 179 . 1 . 1 20 20 PHE HE2 H 1 7.322 0.000 . 1 . . . . . 20 F HE2 . 51222 1 180 . 1 . 1 20 20 PHE CA C 13 59.239 0.000 . 1 . . . . . 20 F CA . 51222 1 181 . 1 . 1 20 20 PHE CB C 13 40.422 0.007 . 1 . . . . . 20 F CB . 51222 1 182 . 1 . 1 21 21 ASP H H 1 7.782 0.005 . 1 . . . . . 21 D H . 51222 1 183 . 1 . 1 21 21 ASP HB2 H 1 2.384 0.000 . 2 . . . . . 21 D HB2 . 51222 1 184 . 1 . 1 21 21 ASP HB3 H 1 1.542 0.000 . 2 . . . . . 21 D HB3 . 51222 1 185 . 1 . 1 21 21 ASP C C 13 177.131 0.000 . 1 . . . . . 21 D C . 51222 1 186 . 1 . 1 21 21 ASP CA C 13 52.419 0.040 . 1 . . . . . 21 D CA . 51222 1 187 . 1 . 1 21 21 ASP CB C 13 39.113 0.029 . 1 . . . . . 21 D CB . 51222 1 188 . 1 . 1 21 21 ASP N N 15 117.529 0.078 . 1 . . . . . 21 D N . 51222 1 189 . 1 . 1 22 22 LYS H H 1 7.649 0.005 . 1 . . . . . 22 K H . 51222 1 190 . 1 . 1 22 22 LYS HA H 1 3.994 0.000 . 1 . . . . . 22 K HA . 51222 1 191 . 1 . 1 22 22 LYS HB2 H 1 1.899 0.000 . 1 . . . . . 22 K HB . 51222 1 192 . 1 . 1 22 22 LYS HB3 H 1 1.899 0.000 . 1 . . . . . 22 K HB . 51222 1 193 . 1 . 1 22 22 LYS HG2 H 1 1.541 0.000 . 1 . . . . . 22 K HD . 51222 1 194 . 1 . 1 22 22 LYS HG3 H 1 1.541 0.000 . 1 . . . . . 22 K HD . 51222 1 195 . 1 . 1 22 22 LYS C C 13 178.148 0.000 . 1 . . . . . 22 K C . 51222 1 196 . 1 . 1 22 22 LYS CA C 13 58.268 0.069 . 1 . . . . . 22 K CA . 51222 1 197 . 1 . 1 22 22 LYS CB C 13 32.572 0.027 . 1 . . . . . 22 K CB . 51222 1 198 . 1 . 1 22 22 LYS CG C 13 24.419 0.000 . 1 . . . . . 22 K CG . 51222 1 199 . 1 . 1 22 22 LYS N N 15 124.223 0.059 . 1 . . . . . 22 K N . 51222 1 200 . 1 . 1 23 23 ASP H H 1 8.094 0.003 . 1 . . . . . 23 D H . 51222 1 201 . 1 . 1 23 23 ASP HA H 1 4.630 0.014 . 1 . . . . . 23 D HA . 51222 1 202 . 1 . 1 23 23 ASP HB2 H 1 3.097 0.004 . 2 . . . . . 23 D HB2 . 51222 1 203 . 1 . 1 23 23 ASP HB3 H 1 2.642 0.004 . 2 . . . . . 23 D HB3 . 51222 1 204 . 1 . 1 23 23 ASP C C 13 177.702 0.000 . 1 . . . . . 23 D C . 51222 1 205 . 1 . 1 23 23 ASP CA C 13 52.752 0.128 . 1 . . . . . 23 D CA . 51222 1 206 . 1 . 1 23 23 ASP CB C 13 39.624 0.019 . 1 . . . . . 23 D CB . 51222 1 207 . 1 . 1 23 23 ASP N N 15 114.069 0.060 . 1 . . . . . 23 D N . 51222 1 208 . 1 . 1 24 24 GLY H H 1 7.675 0.003 . 1 . . . . . 24 G H . 51222 1 209 . 1 . 1 24 24 GLY HA2 H 1 3.908 0.010 . 1 . . . . . 24 G HA . 51222 1 210 . 1 . 1 24 24 GLY HA3 H 1 3.908 0.010 . 1 . . . . . 24 G HA . 51222 1 211 . 1 . 1 24 24 GLY C C 13 175.168 0.000 . 1 . . . . . 24 G C . 51222 1 212 . 1 . 1 24 24 GLY CA C 13 47.251 0.047 . 1 . . . . . 24 G CA . 51222 1 213 . 1 . 1 24 24 GLY N N 15 109.262 0.023 . 1 . . . . . 24 G N . 51222 1 214 . 1 . 1 25 25 ASP H H 1 8.416 0.005 . 1 . . . . . 25 D H . 51222 1 215 . 1 . 1 25 25 ASP HA H 1 4.538 0.014 . 1 . . . . . 25 D HA . 51222 1 216 . 1 . 1 25 25 ASP HB2 H 1 3.076 0.000 . 2 . . . . . 25 D HB2 . 51222 1 217 . 1 . 1 25 25 ASP HB3 H 1 2.483 0.000 . 2 . . . . . 25 D HB3 . 51222 1 218 . 1 . 1 25 25 ASP C C 13 177.432 0.000 . 1 . . . . . 25 D C . 51222 1 219 . 1 . 1 25 25 ASP CA C 13 53.839 0.111 . 1 . . . . . 25 D CA . 51222 1 220 . 1 . 1 25 25 ASP CB C 13 40.473 0.047 . 1 . . . . . 25 D CB . 51222 1 221 . 1 . 1 25 25 ASP N N 15 120.735 0.020 . 1 . . . . . 25 D N . 51222 1 222 . 1 . 1 26 26 GLY H H 1 10.577 0.006 . 1 . . . . . 26 G H . 51222 1 223 . 1 . 1 26 26 GLY HA2 H 1 3.742 0.021 . 2 . . . . . 26 G HA2 . 51222 1 224 . 1 . 1 26 26 GLY HA3 H 1 4.402 0.007 . 2 . . . . . 26 G HA3 . 51222 1 225 . 1 . 1 26 26 GLY C C 13 173.761 0.000 . 1 . . . . . 26 G C . 51222 1 226 . 1 . 1 26 26 GLY CA C 13 45.521 0.000 . 1 . . . . . 26 G CA . 51222 1 227 . 1 . 1 26 26 GLY N N 15 113.045 0.058 . 1 . . . . . 26 G N . 51222 1 228 . 1 . 1 27 27 THR H H 1 8.162 0.004 . 1 . . . . . 27 T H . 51222 1 229 . 1 . 1 27 27 THR HA H 1 5.374 0.006 . 1 . . . . . 27 T HA . 51222 1 230 . 1 . 1 27 27 THR HB H 1 3.878 0.002 . 1 . . . . . 27 T HB . 51222 1 231 . 1 . 1 27 27 THR HG21 H 1 1.077 0.002 . 1 . . . . . 27 T HG2 . 51222 1 232 . 1 . 1 27 27 THR HG22 H 1 1.077 0.002 . 1 . . . . . 27 T HG2 . 51222 1 233 . 1 . 1 27 27 THR HG23 H 1 1.077 0.002 . 1 . . . . . 27 T HG2 . 51222 1 234 . 1 . 1 27 27 THR C C 13 173.106 0.000 . 1 . . . . . 27 T C . 51222 1 235 . 1 . 1 27 27 THR CA C 13 59.862 0.039 . 1 . . . . . 27 T CA . 51222 1 236 . 1 . 1 27 27 THR CB C 13 72.747 0.011 . 1 . . . . . 27 T CB . 51222 1 237 . 1 . 1 27 27 THR CG2 C 13 22.056 0.000 . 1 . . . . . 27 T CG2 . 51222 1 238 . 1 . 1 27 27 THR N N 15 112.549 0.041 . 1 . . . . . 27 T N . 51222 1 239 . 1 . 1 28 28 ILE H H 1 9.815 0.011 . 1 . . . . . 28 I H . 51222 1 240 . 1 . 1 28 28 ILE HA H 1 4.963 0.019 . 1 . . . . . 28 I HA . 51222 1 241 . 1 . 1 28 28 ILE HB H 1 1.830 0.013 . 1 . . . . . 28 I HB . 51222 1 242 . 1 . 1 28 28 ILE HG12 H 1 1.217 0.002 . 1 . . . . . 28 I HG1 . 51222 1 243 . 1 . 1 28 28 ILE HG13 H 1 1.217 0.002 . 1 . . . . . 28 I HG1 . 51222 1 244 . 1 . 1 28 28 ILE HG21 H 1 0.907 0.011 . 1 . . . . . 28 I HG2 . 51222 1 245 . 1 . 1 28 28 ILE HG22 H 1 0.907 0.011 . 1 . . . . . 28 I HG2 . 51222 1 246 . 1 . 1 28 28 ILE HG23 H 1 0.907 0.011 . 1 . . . . . 28 I HG2 . 51222 1 247 . 1 . 1 28 28 ILE HD11 H 1 0.313 0.002 . 1 . . . . . 28 I HD1 . 51222 1 248 . 1 . 1 28 28 ILE HD12 H 1 0.313 0.002 . 1 . . . . . 28 I HD1 . 51222 1 249 . 1 . 1 28 28 ILE HD13 H 1 0.313 0.002 . 1 . . . . . 28 I HD1 . 51222 1 250 . 1 . 1 28 28 ILE C C 13 176.071 0.000 . 1 . . . . . 28 I C . 51222 1 251 . 1 . 1 28 28 ILE CA C 13 60.847 0.275 . 1 . . . . . 28 I CA . 51222 1 252 . 1 . 1 28 28 ILE CB C 13 39.691 0.115 . 1 . . . . . 28 I CB . 51222 1 253 . 1 . 1 28 28 ILE CG2 C 13 17.479 0.142 . 1 . . . . . 28 I CG2 . 51222 1 254 . 1 . 1 28 28 ILE CD1 C 13 15.252 0.000 . 1 . . . . . 28 I CD1 . 51222 1 255 . 1 . 1 28 28 ILE N N 15 126.880 0.042 . 1 . . . . . 28 I N . 51222 1 256 . 1 . 1 29 29 THR H H 1 8.444 0.011 . 1 . . . . . 29 T H . 51222 1 257 . 1 . 1 29 29 THR HA H 1 4.857 0.030 . 1 . . . . . 29 T HA . 51222 1 258 . 1 . 1 29 29 THR HB H 1 4.504 0.000 . 1 . . . . . 29 T HB . 51222 1 259 . 1 . 1 29 29 THR HG21 H 1 1.328 0.002 . 1 . . . . . 29 T HG2 . 51222 1 260 . 1 . 1 29 29 THR HG22 H 1 1.328 0.002 . 1 . . . . . 29 T HG2 . 51222 1 261 . 1 . 1 29 29 THR HG23 H 1 1.328 0.002 . 1 . . . . . 29 T HG2 . 51222 1 262 . 1 . 1 29 29 THR C C 13 176.684 0.000 . 1 . . . . . 29 T C . 51222 1 263 . 1 . 1 29 29 THR CA C 13 59.557 0.085 . 1 . . . . . 29 T CA . 51222 1 264 . 1 . 1 29 29 THR CB C 13 72.527 0.029 . 1 . . . . . 29 T CB . 51222 1 265 . 1 . 1 29 29 THR CG2 C 13 21.870 0.000 . 1 . . . . . 29 T CG2 . 51222 1 266 . 1 . 1 29 29 THR N N 15 116.452 0.071 . 1 . . . . . 29 T N . 51222 1 267 . 1 . 1 30 30 THR H H 1 9.123 0.016 . 1 . . . . . 30 T H . 51222 1 268 . 1 . 1 30 30 THR HA H 1 3.820 0.004 . 1 . . . . . 30 T HA . 51222 1 269 . 1 . 1 30 30 THR HB H 1 4.242 0.003 . 1 . . . . . 30 T HB . 51222 1 270 . 1 . 1 30 30 THR HG21 H 1 1.314 0.002 . 1 . . . . . 30 T HG2 . 51222 1 271 . 1 . 1 30 30 THR HG22 H 1 1.314 0.002 . 1 . . . . . 30 T HG2 . 51222 1 272 . 1 . 1 30 30 THR HG23 H 1 1.314 0.002 . 1 . . . . . 30 T HG2 . 51222 1 273 . 1 . 1 30 30 THR CA C 13 66.477 0.000 . 1 . . . . . 30 T CA . 51222 1 274 . 1 . 1 30 30 THR CB C 13 68.083 0.000 . 1 . . . . . 30 T CB . 51222 1 275 . 1 . 1 30 30 THR CG2 C 13 23.331 0.000 . 1 . . . . . 30 T CG2 . 51222 1 276 . 1 . 1 30 30 THR N N 15 112.741 0.062 . 1 . . . . . 30 T N . 51222 1 277 . 1 . 1 31 31 LYS HA H 1 4.153 0.000 . 1 . . . . . 31 K HA . 51222 1 278 . 1 . 1 31 31 LYS HB2 H 1 1.867 0.000 . 1 . . . . . 31 K HB . 51222 1 279 . 1 . 1 31 31 LYS HB3 H 1 1.867 0.000 . 1 . . . . . 31 K HB . 51222 1 280 . 1 . 1 31 31 LYS C C 13 179.928 0.000 . 1 . . . . . 31 K C . 51222 1 281 . 1 . 1 31 31 LYS CA C 13 59.212 0.000 . 1 . . . . . 31 K CA . 51222 1 282 . 1 . 1 32 32 GLU H H 1 7.686 0.004 . 1 . . . . . 32 E H . 51222 1 283 . 1 . 1 32 32 GLU HA H 1 4.065 0.007 . 1 . . . . . 32 E HA . 51222 1 284 . 1 . 1 32 32 GLU HB2 H 1 2.621 0.000 . 1 . . . . . 32 E HB . 51222 1 285 . 1 . 1 32 32 GLU HB3 H 1 2.621 0.000 . 1 . . . . . 32 E HB . 51222 1 286 . 1 . 1 32 32 GLU C C 13 179.126 0.000 . 1 . . . . . 32 E C . 51222 1 287 . 1 . 1 32 32 GLU CA C 13 59.463 0.097 . 1 . . . . . 32 E CA . 51222 1 288 . 1 . 1 32 32 GLU CB C 13 29.753 0.008 . 1 . . . . . 32 E CB . 51222 1 289 . 1 . 1 32 32 GLU CG C 13 38.191 0.000 . 1 . . . . . 32 E CG . 51222 1 290 . 1 . 1 32 32 GLU N N 15 121.747 0.035 . 1 . . . . . 32 E N . 51222 1 291 . 1 . 1 33 33 LEU H H 1 8.653 0.006 . 1 . . . . . 33 L H . 51222 1 292 . 1 . 1 33 33 LEU HA H 1 4.122 0.015 . 1 . . . . . 33 L HA . 51222 1 293 . 1 . 1 33 33 LEU HB2 H 1 1.883 0.015 . 2 . . . . . 33 L HB2 . 51222 1 294 . 1 . 1 33 33 LEU HB3 H 1 1.614 0.004 . 2 . . . . . 33 L HB3 . 51222 1 295 . 1 . 1 33 33 LEU HD11 H 1 0.857 0.009 . 1 . . . . . 33 L HD1 . 51222 1 296 . 1 . 1 33 33 LEU HD12 H 1 0.857 0.009 . 1 . . . . . 33 L HD1 . 51222 1 297 . 1 . 1 33 33 LEU HD13 H 1 0.857 0.009 . 1 . . . . . 33 L HD1 . 51222 1 298 . 1 . 1 33 33 LEU HD21 H 1 0.894 0.009 . 1 . . . . . 33 L HD2 . 51222 1 299 . 1 . 1 33 33 LEU HD22 H 1 0.894 0.009 . 1 . . . . . 33 L HD2 . 51222 1 300 . 1 . 1 33 33 LEU HD23 H 1 0.894 0.009 . 1 . . . . . 33 L HD2 . 51222 1 301 . 1 . 1 33 33 LEU C C 13 178.932 0.000 . 1 . . . . . 33 L C . 51222 1 302 . 1 . 1 33 33 LEU CA C 13 58.149 0.012 . 1 . . . . . 33 L CA . 51222 1 303 . 1 . 1 33 33 LEU CB C 13 42.301 0.201 . 1 . . . . . 33 L CB . 51222 1 304 . 1 . 1 33 33 LEU CD1 C 13 24.118 0.000 . 1 . . . . . 33 L CD1 . 51222 1 305 . 1 . 1 33 33 LEU CD2 C 13 25.864 0.000 . 1 . . . . . 33 L CD2 . 51222 1 306 . 1 . 1 33 33 LEU N N 15 120.583 0.042 . 1 . . . . . 33 L N . 51222 1 307 . 1 . 1 34 34 GLY H H 1 8.665 0.005 . 1 . . . . . 34 G H . 51222 1 308 . 1 . 1 34 34 GLY HA2 H 1 3.643 0.025 . 1 . . . . . 34 G HA . 51222 1 309 . 1 . 1 34 34 GLY HA3 H 1 3.643 0.025 . 1 . . . . . 34 G HA . 51222 1 310 . 1 . 1 34 34 GLY C C 13 175.226 0.000 . 1 . . . . . 34 G C . 51222 1 311 . 1 . 1 34 34 GLY CA C 13 48.356 0.034 . 1 . . . . . 34 G CA . 51222 1 312 . 1 . 1 34 34 GLY N N 15 105.719 0.047 . 1 . . . . . 34 G N . 51222 1 313 . 1 . 1 35 35 THR H H 1 7.911 0.002 . 1 . . . . . 35 T H . 51222 1 314 . 1 . 1 35 35 THR HA H 1 3.953 0.003 . 1 . . . . . 35 T HA . 51222 1 315 . 1 . 1 35 35 THR HB H 1 4.362 0.005 . 1 . . . . . 35 T HB . 51222 1 316 . 1 . 1 35 35 THR HG21 H 1 1.300 0.002 . 1 . . . . . 35 T HG2 . 51222 1 317 . 1 . 1 35 35 THR HG22 H 1 1.300 0.002 . 1 . . . . . 35 T HG2 . 51222 1 318 . 1 . 1 35 35 THR HG23 H 1 1.300 0.002 . 1 . . . . . 35 T HG2 . 51222 1 319 . 1 . 1 35 35 THR C C 13 177.145 0.000 . 1 . . . . . 35 T C . 51222 1 320 . 1 . 1 35 35 THR CA C 13 66.987 0.117 . 1 . . . . . 35 T CA . 51222 1 321 . 1 . 1 35 35 THR CB C 13 68.722 0.084 . 1 . . . . . 35 T CB . 51222 1 322 . 1 . 1 35 35 THR CG2 C 13 21.463 0.014 . 1 . . . . . 35 T CG2 . 51222 1 323 . 1 . 1 35 35 THR N N 15 118.221 0.028 . 1 . . . . . 35 T N . 51222 1 324 . 1 . 1 36 36 VAL H H 1 7.675 0.009 . 1 . . . . . 36 V H . 51222 1 325 . 1 . 1 36 36 VAL HA H 1 3.545 0.010 . 1 . . . . . 36 V HA . 51222 1 326 . 1 . 1 36 36 VAL HB H 1 2.016 0.008 . 1 . . . . . 36 V HB . 51222 1 327 . 1 . 1 36 36 VAL HG11 H 1 0.722 0.006 . 1 . . . . . 36 V HG1 . 51222 1 328 . 1 . 1 36 36 VAL HG12 H 1 0.722 0.006 . 1 . . . . . 36 V HG1 . 51222 1 329 . 1 . 1 36 36 VAL HG13 H 1 0.722 0.006 . 1 . . . . . 36 V HG1 . 51222 1 330 . 1 . 1 36 36 VAL HG21 H 1 0.465 0.016 . 1 . . . . . 36 V HG2 . 51222 1 331 . 1 . 1 36 36 VAL HG22 H 1 0.465 0.016 . 1 . . . . . 36 V HG2 . 51222 1 332 . 1 . 1 36 36 VAL HG23 H 1 0.465 0.016 . 1 . . . . . 36 V HG2 . 51222 1 333 . 1 . 1 36 36 VAL C C 13 179.183 0.000 . 1 . . . . . 36 V C . 51222 1 334 . 1 . 1 36 36 VAL CA C 13 66.484 0.097 . 1 . . . . . 36 V CA . 51222 1 335 . 1 . 1 36 36 VAL CB C 13 31.373 0.061 . 1 . . . . . 36 V CB . 51222 1 336 . 1 . 1 36 36 VAL CG1 C 13 22.831 0.016 . 1 . . . . . 36 V CG1 . 51222 1 337 . 1 . 1 36 36 VAL CG2 C 13 20.739 0.186 . 1 . . . . . 36 V CG2 . 51222 1 338 . 1 . 1 36 36 VAL N N 15 122.194 0.038 . 1 . . . . . 36 V N . 51222 1 339 . 1 . 1 37 37 MET H H 1 8.453 0.003 . 1 . . . . . 37 M H . 51222 1 340 . 1 . 1 37 37 MET HE1 H 1 1.995 0.003 . 1 . . . . . 37 M HE1 . 51222 1 341 . 1 . 1 37 37 MET HE2 H 1 1.995 0.003 . 1 . . . . . 37 M HE2 . 51222 1 342 . 1 . 1 37 37 MET HE3 H 1 1.995 0.003 . 1 . . . . . 37 M HE3 . 51222 1 343 . 1 . 1 37 37 MET CA C 13 59.248 0.000 . 1 . . . . . 37 M CA . 51222 1 344 . 1 . 1 37 37 MET CB C 13 31.308 0.000 . 1 . . . . . 37 M CB . 51222 1 345 . 1 . 1 37 37 MET CE C 13 17.486 0.000 . 1 . . . . . 37 M CE . 51222 1 346 . 1 . 1 37 37 MET N N 15 118.550 0.044 . 1 . . . . . 37 M N . 51222 1 347 . 1 . 1 38 38 ARG HA H 1 4.817 0.000 . 1 . . . . . 38 R HA . 51222 1 348 . 1 . 1 38 38 ARG HB2 H 1 1.936 0.000 . 1 . . . . . 38 R HB . 51222 1 349 . 1 . 1 38 38 ARG HB3 H 1 1.936 0.000 . 1 . . . . . 38 R HB . 51222 1 350 . 1 . 1 38 38 ARG C C 13 181.250 0.000 . 1 . . . . . 38 R C . 51222 1 351 . 1 . 1 38 38 ARG CA C 13 59.186 0.000 . 1 . . . . . 38 R CA . 51222 1 352 . 1 . 1 38 38 ARG CB C 13 30.060 0.003 . 1 . . . . . 38 R CB . 51222 1 353 . 1 . 1 39 39 SER H H 1 7.947 0.006 . 1 . . . . . 39 S H . 51222 1 354 . 1 . 1 39 39 SER HA H 1 4.438 0.012 . 1 . . . . . 39 S HA . 51222 1 355 . 1 . 1 39 39 SER HB2 H 1 4.126 0.005 . 1 . . . . . 39 S HB . 51222 1 356 . 1 . 1 39 39 SER HB3 H 1 4.126 0.005 . 1 . . . . . 39 S HB . 51222 1 357 . 1 . 1 39 39 SER C C 13 174.952 0.000 . 1 . . . . . 39 S C . 51222 1 358 . 1 . 1 39 39 SER CA C 13 61.540 0.082 . 1 . . . . . 39 S CA . 51222 1 359 . 1 . 1 39 39 SER CB C 13 62.818 0.042 . 1 . . . . . 39 S CB . 51222 1 360 . 1 . 1 39 39 SER N N 15 118.762 0.022 . 1 . . . . . 39 S N . 51222 1 361 . 1 . 1 40 40 LEU H H 1 7.381 0.005 . 1 . . . . . 40 L H . 51222 1 362 . 1 . 1 40 40 LEU HA H 1 4.531 0.005 . 1 . . . . . 40 L HA . 51222 1 363 . 1 . 1 40 40 LEU HB2 H 1 1.877 0.020 . 1 . . . . . 40 L HB . 51222 1 364 . 1 . 1 40 40 LEU HB3 H 1 1.877 0.020 . 1 . . . . . 40 L HB . 51222 1 365 . 1 . 1 40 40 LEU HD11 H 1 0.864 0.000 . 1 . . . . . 40 L HD1 . 51222 1 366 . 1 . 1 40 40 LEU HD12 H 1 0.864 0.000 . 1 . . . . . 40 L HD1 . 51222 1 367 . 1 . 1 40 40 LEU HD13 H 1 0.864 0.000 . 1 . . . . . 40 L HD1 . 51222 1 368 . 1 . 1 40 40 LEU C C 13 177.452 0.000 . 1 . . . . . 40 L C . 51222 1 369 . 1 . 1 40 40 LEU CA C 13 54.530 0.078 . 1 . . . . . 40 L CA . 51222 1 370 . 1 . 1 40 40 LEU CB C 13 42.088 0.002 . 1 . . . . . 40 L CB . 51222 1 371 . 1 . 1 40 40 LEU CD1 C 13 25.907 0.000 . 1 . . . . . 40 L CD1 . 51222 1 372 . 1 . 1 40 40 LEU N N 15 120.833 0.041 . 1 . . . . . 40 L N . 51222 1 373 . 1 . 1 41 41 GLY H H 1 7.880 0.003 . 1 . . . . . 41 G H . 51222 1 374 . 1 . 1 41 41 GLY HA2 H 1 3.824 0.007 . 2 . . . . . 41 G HA2 . 51222 1 375 . 1 . 1 41 41 GLY HA3 H 1 4.303 0.004 . 2 . . . . . 41 G HA3 . 51222 1 376 . 1 . 1 41 41 GLY C C 13 174.414 0.000 . 1 . . . . . 41 G C . 51222 1 377 . 1 . 1 41 41 GLY CA C 13 45.563 0.045 . 1 . . . . . 41 G CA . 51222 1 378 . 1 . 1 41 41 GLY N N 15 106.961 0.026 . 1 . . . . . 41 G N . 51222 1 379 . 1 . 1 42 42 GLN H H 1 7.777 0.003 . 1 . . . . . 42 Q H . 51222 1 380 . 1 . 1 42 42 GLN HA H 1 4.516 0.008 . 1 . . . . . 42 Q HA . 51222 1 381 . 1 . 1 42 42 GLN HB2 H 1 1.673 0.002 . 2 . . . . . 42 Q HB2 . 51222 1 382 . 1 . 1 42 42 GLN HB3 H 1 2.151 0.014 . 2 . . . . . 42 Q HB3 . 51222 1 383 . 1 . 1 42 42 GLN C C 13 174.199 0.000 . 1 . . . . . 42 Q C . 51222 1 384 . 1 . 1 42 42 GLN CA C 13 54.573 0.061 . 1 . . . . . 42 Q CA . 51222 1 385 . 1 . 1 42 42 GLN CB C 13 30.474 0.047 . 1 . . . . . 42 Q CB . 51222 1 386 . 1 . 1 42 42 GLN CG C 13 33.848 0.000 . 1 . . . . . 42 Q CG . 51222 1 387 . 1 . 1 42 42 GLN N N 15 118.465 0.032 . 1 . . . . . 42 Q N . 51222 1 388 . 1 . 1 43 43 ASN H H 1 8.685 0.003 . 1 . . . . . 43 N H . 51222 1 389 . 1 . 1 43 43 ASN HA H 1 5.246 0.000 . 1 . . . . . 43 N HA . 51222 1 390 . 1 . 1 43 43 ASN HB2 H 1 2.552 0.000 . 2 . . . . . 43 N HB2 . 51222 1 391 . 1 . 1 43 43 ASN HB3 H 1 2.840 0.000 . 2 . . . . . 43 N HB3 . 51222 1 392 . 1 . 1 43 43 ASN CA C 13 51.233 0.021 . 1 . . . . . 43 N CA . 51222 1 393 . 1 . 1 43 43 ASN CB C 13 39.334 0.000 . 1 . . . . . 43 N CB . 51222 1 394 . 1 . 1 43 43 ASN N N 15 116.463 0.029 . 1 . . . . . 43 N N . 51222 1 395 . 1 . 1 44 44 PRO HA H 1 4.784 0.000 . 1 . . . . . 44 P HA . 51222 1 396 . 1 . 1 44 44 PRO HB2 H 1 2.224 0.000 . 2 . . . . . 44 P HB2 . 51222 1 397 . 1 . 1 44 44 PRO HB3 H 1 1.958 0.000 . 2 . . . . . 44 P HB3 . 51222 1 398 . 1 . 1 44 44 PRO C C 13 177.725 0.000 . 1 . . . . . 44 P C . 51222 1 399 . 1 . 1 44 44 PRO CA C 13 62.427 0.035 . 1 . . . . . 44 P CA . 51222 1 400 . 1 . 1 44 44 PRO CB C 13 32.064 0.054 . 1 . . . . . 44 P CB . 51222 1 401 . 1 . 1 44 44 PRO CG C 13 27.177 0.000 . 1 . . . . . 44 P CG . 51222 1 402 . 1 . 1 45 45 THR H H 1 8.717 0.004 . 1 . . . . . 45 T H . 51222 1 403 . 1 . 1 45 45 THR HA H 1 4.488 0.009 . 1 . . . . . 45 T HA . 51222 1 404 . 1 . 1 45 45 THR HB H 1 4.735 0.002 . 1 . . . . . 45 T HB . 51222 1 405 . 1 . 1 45 45 THR HG21 H 1 1.387 0.002 . 1 . . . . . 45 T HG2 . 51222 1 406 . 1 . 1 45 45 THR HG22 H 1 1.387 0.002 . 1 . . . . . 45 T HG2 . 51222 1 407 . 1 . 1 45 45 THR HG23 H 1 1.387 0.002 . 1 . . . . . 45 T HG2 . 51222 1 408 . 1 . 1 45 45 THR C C 13 175.230 0.000 . 1 . . . . . 45 T C . 51222 1 409 . 1 . 1 45 45 THR CA C 13 60.537 0.066 . 1 . . . . . 45 T CA . 51222 1 410 . 1 . 1 45 45 THR CB C 13 71.169 0.041 . 1 . . . . . 45 T CB . 51222 1 411 . 1 . 1 45 45 THR CG2 C 13 21.893 0.042 . 1 . . . . . 45 T CG2 . 51222 1 412 . 1 . 1 45 45 THR N N 15 112.824 0.048 . 1 . . . . . 45 T N . 51222 1 413 . 1 . 1 46 46 GLU H H 1 8.781 0.001 . 1 . . . . . 46 E H . 51222 1 414 . 1 . 1 46 46 GLU HA H 1 4.013 0.007 . 1 . . . . . 46 E HA . 51222 1 415 . 1 . 1 46 46 GLU HB2 H 1 2.079 0.008 . 1 . . . . . 46 E HB . 51222 1 416 . 1 . 1 46 46 GLU HB3 H 1 2.079 0.008 . 1 . . . . . 46 E HB . 51222 1 417 . 1 . 1 46 46 GLU HG2 H 1 2.369 0.000 . 1 . . . . . 46 E HG . 51222 1 418 . 1 . 1 46 46 GLU HG3 H 1 2.369 0.000 . 1 . . . . . 46 E HG . 51222 1 419 . 1 . 1 46 46 GLU C C 13 179.003 0.000 . 1 . . . . . 46 E C . 51222 1 420 . 1 . 1 46 46 GLU CA C 13 60.044 0.047 . 1 . . . . . 46 E CA . 51222 1 421 . 1 . 1 46 46 GLU CB C 13 29.048 0.014 . 1 . . . . . 46 E CB . 51222 1 422 . 1 . 1 46 46 GLU CG C 13 36.243 0.000 . 1 . . . . . 46 E CG . 51222 1 423 . 1 . 1 46 46 GLU N N 15 120.631 0.042 . 1 . . . . . 46 E N . 51222 1 424 . 1 . 1 47 47 ALA H H 1 8.228 0.001 . 1 . . . . . 47 A H . 51222 1 425 . 1 . 1 47 47 ALA HA H 1 4.140 0.006 . 1 . . . . . 47 A HA . 51222 1 426 . 1 . 1 47 47 ALA HB1 H 1 1.431 0.011 . 1 . . . . . 47 A HB . 51222 1 427 . 1 . 1 47 47 ALA HB2 H 1 1.431 0.011 . 1 . . . . . 47 A HB . 51222 1 428 . 1 . 1 47 47 ALA HB3 H 1 1.431 0.011 . 1 . . . . . 47 A HB . 51222 1 429 . 1 . 1 47 47 ALA C C 13 180.130 0.000 . 1 . . . . . 47 A C . 51222 1 430 . 1 . 1 47 47 ALA CA C 13 55.096 0.029 . 1 . . . . . 47 A CA . 51222 1 431 . 1 . 1 47 47 ALA CB C 13 18.243 0.044 . 1 . . . . . 47 A CB . 51222 1 432 . 1 . 1 47 47 ALA N N 15 120.703 0.021 . 1 . . . . . 47 A N . 51222 1 433 . 1 . 1 48 48 GLU H H 1 7.676 0.001 . 1 . . . . . 48 E H . 51222 1 434 . 1 . 1 48 48 GLU HA H 1 4.084 0.000 . 1 . . . . . 48 E HA . 51222 1 435 . 1 . 1 48 48 GLU HB2 H 1 2.358 0.000 . 2 . . . . . 48 E HB2 . 51222 1 436 . 1 . 1 48 48 GLU HB3 H 1 1.952 0.000 . 2 . . . . . 48 E HB3 . 51222 1 437 . 1 . 1 48 48 GLU CA C 13 59.156 0.033 . 1 . . . . . 48 E CA . 51222 1 438 . 1 . 1 48 48 GLU CB C 13 29.940 0.000 . 1 . . . . . 48 E CB . 51222 1 439 . 1 . 1 48 48 GLU N N 15 118.706 0.020 . 1 . . . . . 48 E N . 51222 1 440 . 1 . 1 49 49 LEU HA H 1 4.111 0.010 . 1 . . . . . 49 L HA . 51222 1 441 . 1 . 1 49 49 LEU HB2 H 1 2.107 0.000 . 2 . . . . . 49 L HB2 . 51222 1 442 . 1 . 1 49 49 LEU HB3 H 1 1.281 0.009 . 2 . . . . . 49 L HB3 . 51222 1 443 . 1 . 1 49 49 LEU HG H 1 1.821 0.016 . 1 . . . . . 49 L HG . 51222 1 444 . 1 . 1 49 49 LEU HD11 H 1 0.843 0.001 . 1 . . . . . 49 L HD1 . 51222 1 445 . 1 . 1 49 49 LEU HD12 H 1 0.843 0.001 . 1 . . . . . 49 L HD1 . 51222 1 446 . 1 . 1 49 49 LEU HD13 H 1 0.843 0.001 . 1 . . . . . 49 L HD1 . 51222 1 447 . 1 . 1 49 49 LEU HD21 H 1 0.886 0.008 . 1 . . . . . 49 L HD2 . 51222 1 448 . 1 . 1 49 49 LEU HD22 H 1 0.886 0.008 . 1 . . . . . 49 L HD2 . 51222 1 449 . 1 . 1 49 49 LEU HD23 H 1 0.886 0.008 . 1 . . . . . 49 L HD2 . 51222 1 450 . 1 . 1 49 49 LEU C C 13 178.572 0.000 . 1 . . . . . 49 L C . 51222 1 451 . 1 . 1 49 49 LEU CA C 13 57.863 0.029 . 1 . . . . . 49 L CA . 51222 1 452 . 1 . 1 49 49 LEU CB C 13 42.462 0.072 . 1 . . . . . 49 L CB . 51222 1 453 . 1 . 1 49 49 LEU CD1 C 13 26.070 0.000 . 1 . . . . . 49 L CD1 . 51222 1 454 . 1 . 1 49 49 LEU CD2 C 13 23.916 0.000 . 1 . . . . . 49 L CD2 . 51222 1 455 . 1 . 1 50 50 GLN H H 1 8.171 0.003 . 1 . . . . . 50 Q H . 51222 1 456 . 1 . 1 50 50 GLN HA H 1 3.861 0.007 . 1 . . . . . 50 Q HA . 51222 1 457 . 1 . 1 50 50 GLN HB2 H 1 2.203 0.000 . 1 . . . . . 50 Q HB . 51222 1 458 . 1 . 1 50 50 GLN HB3 H 1 2.203 0.000 . 1 . . . . . 50 Q HB . 51222 1 459 . 1 . 1 50 50 GLN C C 13 178.440 0.000 . 1 . . . . . 50 Q C . 51222 1 460 . 1 . 1 50 50 GLN CA C 13 58.588 0.040 . 1 . . . . . 50 Q CA . 51222 1 461 . 1 . 1 50 50 GLN CB C 13 28.295 0.033 . 1 . . . . . 50 Q CB . 51222 1 462 . 1 . 1 50 50 GLN CG C 13 34.175 0.000 . 1 . . . . . 50 Q CG . 51222 1 463 . 1 . 1 50 50 GLN N N 15 118.220 0.048 . 1 . . . . . 50 Q N . 51222 1 464 . 1 . 1 51 51 ASP H H 1 8.096 0.002 . 1 . . . . . 51 D H . 51222 1 465 . 1 . 1 51 51 ASP HA H 1 4.461 0.014 . 1 . . . . . 51 D HA . 51222 1 466 . 1 . 1 51 51 ASP HB2 H 1 2.843 0.013 . 2 . . . . . 51 D HB2 . 51222 1 467 . 1 . 1 51 51 ASP HB3 H 1 2.697 0.010 . 2 . . . . . 51 D HB3 . 51222 1 468 . 1 . 1 51 51 ASP C C 13 178.709 0.000 . 1 . . . . . 51 D C . 51222 1 469 . 1 . 1 51 51 ASP CA C 13 57.650 0.092 . 1 . . . . . 51 D CA . 51222 1 470 . 1 . 1 51 51 ASP CB C 13 40.455 0.030 . 1 . . . . . 51 D CB . 51222 1 471 . 1 . 1 51 51 ASP N N 15 119.933 0.027 . 1 . . . . . 51 D N . 51222 1 472 . 1 . 1 52 52 MET H H 1 7.847 0.003 . 1 . . . . . 52 M H . 51222 1 473 . 1 . 1 52 52 MET HA H 1 4.069 0.004 . 1 . . . . . 52 M HA . 51222 1 474 . 1 . 1 52 52 MET HE1 H 1 2.049 0.005 . 1 . . . . . 52 M HE1 . 51222 1 475 . 1 . 1 52 52 MET HE2 H 1 2.049 0.005 . 1 . . . . . 52 M HE2 . 51222 1 476 . 1 . 1 52 52 MET HE3 H 1 2.049 0.005 . 1 . . . . . 52 M HE3 . 51222 1 477 . 1 . 1 52 52 MET C C 13 178.667 0.000 . 1 . . . . . 52 M C . 51222 1 478 . 1 . 1 52 52 MET CA C 13 59.432 0.000 . 1 . . . . . 52 M CA . 51222 1 479 . 1 . 1 52 52 MET CB C 13 33.584 0.000 . 1 . . . . . 52 M CB . 51222 1 480 . 1 . 1 52 52 MET N N 15 119.069 0.038 . 1 . . . . . 52 M N . 51222 1 481 . 1 . 1 53 53 ILE H H 1 7.711 0.006 . 1 . . . . . 53 I H . 51222 1 482 . 1 . 1 53 53 ILE HA H 1 3.579 0.007 . 1 . . . . . 53 I HA . 51222 1 483 . 1 . 1 53 53 ILE HB H 1 1.999 0.002 . 1 . . . . . 53 I HB . 51222 1 484 . 1 . 1 53 53 ILE HG12 H 1 1.678 0.005 . 1 . . . . . 53 I HG1 . 51222 1 485 . 1 . 1 53 53 ILE HG13 H 1 1.678 0.005 . 1 . . . . . 53 I HG1 . 51222 1 486 . 1 . 1 53 53 ILE HG21 H 1 0.752 0.003 . 1 . . . . . 53 I HG2 . 51222 1 487 . 1 . 1 53 53 ILE HG22 H 1 0.752 0.003 . 1 . . . . . 53 I HG2 . 51222 1 488 . 1 . 1 53 53 ILE HG23 H 1 0.752 0.003 . 1 . . . . . 53 I HG2 . 51222 1 489 . 1 . 1 53 53 ILE HD11 H 1 0.750 0.005 . 1 . . . . . 53 I HD1 . 51222 1 490 . 1 . 1 53 53 ILE HD12 H 1 0.750 0.005 . 1 . . . . . 53 I HD1 . 51222 1 491 . 1 . 1 53 53 ILE HD13 H 1 0.750 0.005 . 1 . . . . . 53 I HD1 . 51222 1 492 . 1 . 1 53 53 ILE C C 13 177.877 0.000 . 1 . . . . . 53 I C . 51222 1 493 . 1 . 1 53 53 ILE CA C 13 64.765 0.211 . 1 . . . . . 53 I CA . 51222 1 494 . 1 . 1 53 53 ILE CB C 13 37.170 0.045 . 1 . . . . . 53 I CB . 51222 1 495 . 1 . 1 53 53 ILE CG2 C 13 16.275 0.000 . 1 . . . . . 53 I CG2 . 51222 1 496 . 1 . 1 53 53 ILE CD1 C 13 12.414 0.000 . 1 . . . . . 53 I CD1 . 51222 1 497 . 1 . 1 53 53 ILE N N 15 117.892 0.083 . 1 . . . . . 53 I N . 51222 1 498 . 1 . 1 54 54 ASN H H 1 8.582 0.004 . 1 . . . . . 54 N H . 51222 1 499 . 1 . 1 54 54 ASN HA H 1 4.427 0.007 . 1 . . . . . 54 N HA . 51222 1 500 . 1 . 1 54 54 ASN HB2 H 1 3.034 0.003 . 2 . . . . . 54 N HB2 . 51222 1 501 . 1 . 1 54 54 ASN HB3 H 1 2.914 0.002 . 2 . . . . . 54 N HB3 . 51222 1 502 . 1 . 1 54 54 ASN C C 13 177.315 0.000 . 1 . . . . . 54 N C . 51222 1 503 . 1 . 1 54 54 ASN CA C 13 55.950 0.044 . 1 . . . . . 54 N CA . 51222 1 504 . 1 . 1 54 54 ASN CB C 13 38.140 0.019 . 1 . . . . . 54 N CB . 51222 1 505 . 1 . 1 54 54 ASN N N 15 117.839 0.067 . 1 . . . . . 54 N N . 51222 1 506 . 1 . 1 55 55 GLU H H 1 7.552 0.005 . 1 . . . . . 55 E H . 51222 1 507 . 1 . 1 55 55 GLU HA H 1 4.080 0.000 . 1 . . . . . 55 E HA . 51222 1 508 . 1 . 1 55 55 GLU HB2 H 1 2.183 0.000 . 1 . . . . . 55 E HB . 51222 1 509 . 1 . 1 55 55 GLU HB3 H 1 2.183 0.000 . 1 . . . . . 55 E HB . 51222 1 510 . 1 . 1 55 55 GLU CA C 13 58.913 0.020 . 1 . . . . . 55 E CA . 51222 1 511 . 1 . 1 55 55 GLU CB C 13 30.420 0.000 . 1 . . . . . 55 E CB . 51222 1 512 . 1 . 1 55 55 GLU N N 15 116.372 0.065 . 1 . . . . . 55 E N . 51222 1 513 . 1 . 1 56 56 VAL HA H 1 4.449 0.012 . 1 . . . . . 56 V HA . 51222 1 514 . 1 . 1 56 56 VAL HB H 1 2.355 0.016 . 1 . . . . . 56 V HB . 51222 1 515 . 1 . 1 56 56 VAL HG11 H 1 0.879 0.008 . 1 . . . . . 56 V HG1 . 51222 1 516 . 1 . 1 56 56 VAL HG12 H 1 0.879 0.008 . 1 . . . . . 56 V HG1 . 51222 1 517 . 1 . 1 56 56 VAL HG13 H 1 0.879 0.008 . 1 . . . . . 56 V HG1 . 51222 1 518 . 1 . 1 56 56 VAL HG21 H 1 0.968 0.008 . 1 . . . . . 56 V HG2 . 51222 1 519 . 1 . 1 56 56 VAL HG22 H 1 0.968 0.008 . 1 . . . . . 56 V HG2 . 51222 1 520 . 1 . 1 56 56 VAL HG23 H 1 0.968 0.008 . 1 . . . . . 56 V HG2 . 51222 1 521 . 1 . 1 56 56 VAL C C 13 175.706 0.000 . 1 . . . . . 56 V C . 51222 1 522 . 1 . 1 56 56 VAL CA C 13 60.811 0.137 . 1 . . . . . 56 V CA . 51222 1 523 . 1 . 1 56 56 VAL CB C 13 32.870 0.309 . 1 . . . . . 56 V CB . 51222 1 524 . 1 . 1 56 56 VAL CG1 C 13 22.439 0.000 . 1 . . . . . 56 V CG1 . 51222 1 525 . 1 . 1 56 56 VAL CG2 C 13 20.500 0.000 . 1 . . . . . 56 V CG2 . 51222 1 526 . 1 . 1 57 57 ASP H H 1 7.706 0.006 . 1 . . . . . 57 D H . 51222 1 527 . 1 . 1 57 57 ASP HA H 1 4.635 0.000 . 1 . . . . . 57 D HA . 51222 1 528 . 1 . 1 57 57 ASP C C 13 176.111 0.000 . 1 . . . . . 57 D C . 51222 1 529 . 1 . 1 57 57 ASP CA C 13 53.877 0.128 . 1 . . . . . 57 D CA . 51222 1 530 . 1 . 1 57 57 ASP CB C 13 40.549 0.000 . 1 . . . . . 57 D CB . 51222 1 531 . 1 . 1 57 57 ASP N N 15 121.553 0.090 . 1 . . . . . 57 D N . 51222 1 532 . 1 . 1 58 58 ALA H H 1 8.088 0.002 . 1 . . . . . 58 A H . 51222 1 533 . 1 . 1 58 58 ALA HA H 1 4.248 0.006 . 1 . . . . . 58 A HA . 51222 1 534 . 1 . 1 58 58 ALA HB1 H 1 1.564 0.007 . 1 . . . . . 58 A HB . 51222 1 535 . 1 . 1 58 58 ALA HB2 H 1 1.564 0.007 . 1 . . . . . 58 A HB . 51222 1 536 . 1 . 1 58 58 ALA HB3 H 1 1.564 0.007 . 1 . . . . . 58 A HB . 51222 1 537 . 1 . 1 58 58 ALA C C 13 178.689 0.000 . 1 . . . . . 58 A C . 51222 1 538 . 1 . 1 58 58 ALA CA C 13 54.344 0.038 . 1 . . . . . 58 A CA . 51222 1 539 . 1 . 1 58 58 ALA CB C 13 19.708 0.057 . 1 . . . . . 58 A CB . 51222 1 540 . 1 . 1 58 58 ALA N N 15 131.339 0.023 . 1 . . . . . 58 A N . 51222 1 541 . 1 . 1 59 59 ASP H H 1 8.195 0.006 . 1 . . . . . 59 D H . 51222 1 542 . 1 . 1 59 59 ASP HA H 1 4.670 0.006 . 1 . . . . . 59 D HA . 51222 1 543 . 1 . 1 59 59 ASP HB2 H 1 3.082 0.000 . 2 . . . . . 59 D HB2 . 51222 1 544 . 1 . 1 59 59 ASP HB3 H 1 2.683 0.000 . 2 . . . . . 59 D HB3 . 51222 1 545 . 1 . 1 59 59 ASP C C 13 177.897 0.000 . 1 . . . . . 59 D C . 51222 1 546 . 1 . 1 59 59 ASP CA C 13 52.675 0.135 . 1 . . . . . 59 D CA . 51222 1 547 . 1 . 1 59 59 ASP CB C 13 39.879 0.068 . 1 . . . . . 59 D CB . 51222 1 548 . 1 . 1 59 59 ASP N N 15 113.877 0.046 . 1 . . . . . 59 D N . 51222 1 549 . 1 . 1 60 60 GLY H H 1 7.591 0.004 . 1 . . . . . 60 G H . 51222 1 550 . 1 . 1 60 60 GLY HA2 H 1 3.951 0.029 . 2 . . . . . 60 G HA2 . 51222 1 551 . 1 . 1 60 60 GLY HA3 H 1 3.855 0.000 . 2 . . . . . 60 G HA3 . 51222 1 552 . 1 . 1 60 60 GLY C C 13 174.991 0.000 . 1 . . . . . 60 G C . 51222 1 553 . 1 . 1 60 60 GLY CA C 13 47.210 0.173 . 1 . . . . . 60 G CA . 51222 1 554 . 1 . 1 60 60 GLY N N 15 108.482 0.034 . 1 . . . . . 60 G N . 51222 1 555 . 1 . 1 61 61 ASN H H 1 8.120 0.011 . 1 . . . . . 61 N H . 51222 1 556 . 1 . 1 61 61 ASN HA H 1 4.674 0.010 . 1 . . . . . 61 N HA . 51222 1 557 . 1 . 1 61 61 ASN HB2 H 1 3.324 0.000 . 2 . . . . . 61 N HB2 . 51222 1 558 . 1 . 1 61 61 ASN HB3 H 1 2.678 0.000 . 2 . . . . . 61 N HB3 . 51222 1 559 . 1 . 1 61 61 ASN C C 13 176.871 0.000 . 1 . . . . . 61 N C . 51222 1 560 . 1 . 1 61 61 ASN CA C 13 52.566 0.082 . 1 . . . . . 61 N CA . 51222 1 561 . 1 . 1 61 61 ASN CB C 13 37.740 0.050 . 1 . . . . . 61 N CB . 51222 1 562 . 1 . 1 61 61 ASN N N 15 118.540 0.038 . 1 . . . . . 61 N N . 51222 1 563 . 1 . 1 62 62 GLY H H 1 10.576 0.001 . 1 . . . . . 62 G H . 51222 1 564 . 1 . 1 62 62 GLY HA2 H 1 3.531 0.006 . 2 . . . . . 62 G HA2 . 51222 1 565 . 1 . 1 62 62 GLY HA3 H 1 4.258 0.005 . 2 . . . . . 62 G HA3 . 51222 1 566 . 1 . 1 62 62 GLY C C 13 173.316 0.000 . 1 . . . . . 62 G C . 51222 1 567 . 1 . 1 62 62 GLY CA C 13 45.723 0.036 . 1 . . . . . 62 G CA . 51222 1 568 . 1 . 1 62 62 GLY N N 15 113.391 0.026 . 1 . . . . . 62 G N . 51222 1 569 . 1 . 1 63 63 THR H H 1 7.687 0.002 . 1 . . . . . 63 T H . 51222 1 570 . 1 . 1 63 63 THR HA H 1 4.799 0.010 . 1 . . . . . 63 T HA . 51222 1 571 . 1 . 1 63 63 THR HB H 1 4.041 0.006 . 1 . . . . . 63 T HB . 51222 1 572 . 1 . 1 63 63 THR HG21 H 1 1.149 0.002 . 1 . . . . . 63 T HG2 . 51222 1 573 . 1 . 1 63 63 THR HG22 H 1 1.149 0.002 . 1 . . . . . 63 T HG2 . 51222 1 574 . 1 . 1 63 63 THR HG23 H 1 1.149 0.002 . 1 . . . . . 63 T HG2 . 51222 1 575 . 1 . 1 63 63 THR C C 13 173.266 0.000 . 1 . . . . . 63 T C . 51222 1 576 . 1 . 1 63 63 THR CA C 13 59.518 0.088 . 1 . . . . . 63 T CA . 51222 1 577 . 1 . 1 63 63 THR CB C 13 72.075 0.035 . 1 . . . . . 63 T CB . 51222 1 578 . 1 . 1 63 63 THR CG2 C 13 22.419 0.000 . 1 . . . . . 63 T CG2 . 51222 1 579 . 1 . 1 63 63 THR N N 15 108.854 0.039 . 1 . . . . . 63 T N . 51222 1 580 . 1 . 1 64 64 ILE H H 1 8.883 0.010 . 1 . . . . . 64 I H . 51222 1 581 . 1 . 1 64 64 ILE HA H 1 5.200 0.001 . 1 . . . . . 64 I HA . 51222 1 582 . 1 . 1 64 64 ILE HB H 1 2.105 0.007 . 1 . . . . . 64 I HB . 51222 1 583 . 1 . 1 64 64 ILE HG12 H 1 1.598 0.000 . 1 . . . . . 64 I HG1 . 51222 1 584 . 1 . 1 64 64 ILE HG13 H 1 1.598 0.000 . 1 . . . . . 64 I HG1 . 51222 1 585 . 1 . 1 64 64 ILE HG21 H 1 1.272 0.003 . 1 . . . . . 64 I HG2 . 51222 1 586 . 1 . 1 64 64 ILE HG22 H 1 1.272 0.003 . 1 . . . . . 64 I HG2 . 51222 1 587 . 1 . 1 64 64 ILE HG23 H 1 1.272 0.003 . 1 . . . . . 64 I HG2 . 51222 1 588 . 1 . 1 64 64 ILE HD11 H 1 0.861 0.003 . 1 . . . . . 64 I HD1 . 51222 1 589 . 1 . 1 64 64 ILE HD12 H 1 0.861 0.003 . 1 . . . . . 64 I HD1 . 51222 1 590 . 1 . 1 64 64 ILE HD13 H 1 0.861 0.003 . 1 . . . . . 64 I HD1 . 51222 1 591 . 1 . 1 64 64 ILE C C 13 175.526 0.000 . 1 . . . . . 64 I C . 51222 1 592 . 1 . 1 64 64 ILE CA C 13 59.758 0.103 . 1 . . . . . 64 I CA . 51222 1 593 . 1 . 1 64 64 ILE CB C 13 39.687 0.022 . 1 . . . . . 64 I CB . 51222 1 594 . 1 . 1 64 64 ILE CG2 C 13 18.397 0.000 . 1 . . . . . 64 I CG2 . 51222 1 595 . 1 . 1 64 64 ILE CD1 C 13 13.620 0.000 . 1 . . . . . 64 I CD1 . 51222 1 596 . 1 . 1 64 64 ILE N N 15 123.784 0.055 . 1 . . . . . 64 I N . 51222 1 597 . 1 . 1 65 65 ASP H H 1 8.884 0.008 . 1 . . . . . 65 D H . 51222 1 598 . 1 . 1 65 65 ASP HA H 1 5.437 0.003 . 1 . . . . . 65 D HA . 51222 1 599 . 1 . 1 65 65 ASP HB2 H 1 3.125 0.003 . 2 . . . . . 65 D HB2 . 51222 1 600 . 1 . 1 65 65 ASP HB3 H 1 2.870 0.008 . 2 . . . . . 65 D HB3 . 51222 1 601 . 1 . 1 65 65 ASP C C 13 176.297 0.000 . 1 . . . . . 65 D C . 51222 1 602 . 1 . 1 65 65 ASP CA C 13 52.190 0.042 . 1 . . . . . 65 D CA . 51222 1 603 . 1 . 1 65 65 ASP CB C 13 42.308 0.025 . 1 . . . . . 65 D CB . 51222 1 604 . 1 . 1 65 65 ASP N N 15 128.426 0.054 . 1 . . . . . 65 D N . 51222 1 605 . 1 . 1 66 66 PHE H H 1 8.930 0.002 . 1 . . . . . 66 F H . 51222 1 606 . 1 . 1 66 66 PHE HD1 H 1 6.825 0.000 . 1 . . . . . 66 F HD . 51222 1 607 . 1 . 1 66 66 PHE HD2 H 1 6.825 0.000 . 1 . . . . . 66 F HD . 51222 1 608 . 1 . 1 66 66 PHE HE1 H 1 7.286 0.000 . 1 . . . . . 66 F HE . 51222 1 609 . 1 . 1 66 66 PHE HE2 H 1 7.286 0.000 . 1 . . . . . 66 F HE . 51222 1 610 . 1 . 1 66 66 PHE CA C 13 63.495 0.005 . 1 . . . . . 66 F CA . 51222 1 611 . 1 . 1 66 66 PHE CB C 13 36.058 0.030 . 1 . . . . . 66 F CB . 51222 1 612 . 1 . 1 66 66 PHE N N 15 118.834 0.026 . 1 . . . . . 66 F N . 51222 1 613 . 1 . 1 67 67 PRO HA H 1 3.967 0.000 . 1 . . . . . 67 P HA . 51222 1 614 . 1 . 1 67 67 PRO C C 13 180.036 0.000 . 1 . . . . . 67 P C . 51222 1 615 . 1 . 1 67 67 PRO CA C 13 66.647 0.000 . 1 . . . . . 67 P CA . 51222 1 616 . 1 . 1 67 67 PRO CB C 13 30.634 0.000 . 1 . . . . . 67 P CB . 51222 1 617 . 1 . 1 68 68 GLU H H 1 7.892 0.009 . 1 . . . . . 68 E H . 51222 1 618 . 1 . 1 68 68 GLU C C 13 178.979 0.000 . 1 . . . . . 68 E C . 51222 1 619 . 1 . 1 68 68 GLU CA C 13 59.524 0.000 . 1 . . . . . 68 E CA . 51222 1 620 . 1 . 1 68 68 GLU CB C 13 29.869 0.000 . 1 . . . . . 68 E CB . 51222 1 621 . 1 . 1 68 68 GLU N N 15 117.763 0.151 . 1 . . . . . 68 E N . 51222 1 622 . 1 . 1 69 69 PHE H H 1 8.784 0.012 . 1 . . . . . 69 F H . 51222 1 623 . 1 . 1 69 69 PHE CA C 13 61.387 0.057 . 1 . . . . . 69 F CA . 51222 1 624 . 1 . 1 69 69 PHE CB C 13 40.283 0.000 . 1 . . . . . 69 F CB . 51222 1 625 . 1 . 1 69 69 PHE N N 15 123.619 0.037 . 1 . . . . . 69 F N . 51222 1 626 . 1 . 1 72 72 MET HE1 H 1 1.800 0.002 . 1 . . . . . 72 M HE1 . 51222 1 627 . 1 . 1 72 72 MET HE2 H 1 1.800 0.002 . 1 . . . . . 72 M HE2 . 51222 1 628 . 1 . 1 72 72 MET HE3 H 1 1.800 0.002 . 1 . . . . . 72 M HE3 . 51222 1 629 . 1 . 1 72 72 MET CE C 13 16.987 0.000 . 1 . . . . . 72 M CE . 51222 1 630 . 1 . 1 73 73 MET HA H 1 4.025 0.009 . 1 . . . . . 73 M HA . 51222 1 631 . 1 . 1 73 73 MET HB2 H 1 1.078 0.000 . 1 . . . . . 73 M HB . 51222 1 632 . 1 . 1 73 73 MET HB3 H 1 1.078 0.000 . 1 . . . . . 73 M HB . 51222 1 633 . 1 . 1 73 73 MET HE1 H 1 1.707 0.006 . 1 . . . . . 73 M HE1 . 51222 1 634 . 1 . 1 73 73 MET HE2 H 1 1.707 0.006 . 1 . . . . . 73 M HE2 . 51222 1 635 . 1 . 1 73 73 MET HE3 H 1 1.707 0.006 . 1 . . . . . 73 M HE3 . 51222 1 636 . 1 . 1 73 73 MET CE C 13 16.987 0.000 . 1 . . . . . 73 M CE . 51222 1 637 . 1 . 1 77 77 MET C C 13 176.354 0.000 . 1 . . . . . 77 M C . 51222 1 638 . 1 . 1 77 77 MET CA C 13 56.420 0.014 . 1 . . . . . 77 M CA . 51222 1 639 . 1 . 1 77 77 MET CB C 13 32.814 0.000 . 1 . . . . . 77 M CB . 51222 1 640 . 1 . 1 78 78 LYS H H 1 7.897 0.002 . 1 . . . . . 78 K H . 51222 1 641 . 1 . 1 78 78 LYS HA H 1 4.377 0.010 . 1 . . . . . 78 K HA . 51222 1 642 . 1 . 1 78 78 LYS HB2 H 1 1.873 0.000 . 1 . . . . . 78 K HB . 51222 1 643 . 1 . 1 78 78 LYS HB3 H 1 1.873 0.000 . 1 . . . . . 78 K HB . 51222 1 644 . 1 . 1 78 78 LYS HG2 H 1 1.497 0.000 . 1 . . . . . 78 K HG . 51222 1 645 . 1 . 1 78 78 LYS HG3 H 1 1.497 0.000 . 1 . . . . . 78 K HG . 51222 1 646 . 1 . 1 78 78 LYS C C 13 176.379 0.000 . 1 . . . . . 78 K C . 51222 1 647 . 1 . 1 78 78 LYS CA C 13 56.573 0.063 . 1 . . . . . 78 K CA . 51222 1 648 . 1 . 1 78 78 LYS CB C 13 33.177 0.071 . 1 . . . . . 78 K CB . 51222 1 649 . 1 . 1 78 78 LYS CG C 13 24.620 0.000 . 1 . . . . . 78 K CG . 51222 1 650 . 1 . 1 78 78 LYS CD C 13 29.237 0.000 . 1 . . . . . 78 K CD . 51222 1 651 . 1 . 1 78 78 LYS N N 15 120.974 0.053 . 1 . . . . . 78 K N . 51222 1 652 . 1 . 1 79 79 ASP H H 1 8.297 0.003 . 1 . . . . . 79 D H . 51222 1 653 . 1 . 1 79 79 ASP HA H 1 4.710 0.006 . 1 . . . . . 79 D HA . 51222 1 654 . 1 . 1 79 79 ASP HB2 H 1 2.798 0.019 . 2 . . . . . 79 D HB2 . 51222 1 655 . 1 . 1 79 79 ASP HB3 H 1 2.687 0.011 . 2 . . . . . 79 D HB3 . 51222 1 656 . 1 . 1 79 79 ASP C C 13 176.621 0.000 . 1 . . . . . 79 D C . 51222 1 657 . 1 . 1 79 79 ASP CA C 13 54.628 0.052 . 1 . . . . . 79 D CA . 51222 1 658 . 1 . 1 79 79 ASP CB C 13 41.177 0.014 . 1 . . . . . 79 D CB . 51222 1 659 . 1 . 1 79 79 ASP N N 15 121.885 0.055 . 1 . . . . . 79 D N . 51222 1 660 . 1 . 1 80 80 THR H H 1 8.089 0.001 . 1 . . . . . 80 T H . 51222 1 661 . 1 . 1 80 80 THR HA H 1 4.338 0.034 . 1 . . . . . 80 T HA . 51222 1 662 . 1 . 1 80 80 THR HB H 1 4.279 0.004 . 1 . . . . . 80 T HB . 51222 1 663 . 1 . 1 80 80 THR HG21 H 1 1.243 0.002 . 1 . . . . . 80 T HG2 . 51222 1 664 . 1 . 1 80 80 THR HG22 H 1 1.243 0.002 . 1 . . . . . 80 T HG2 . 51222 1 665 . 1 . 1 80 80 THR HG23 H 1 1.243 0.002 . 1 . . . . . 80 T HG2 . 51222 1 666 . 1 . 1 80 80 THR C C 13 174.547 0.000 . 1 . . . . . 80 T C . 51222 1 667 . 1 . 1 80 80 THR CA C 13 62.327 0.063 . 1 . . . . . 80 T CA . 51222 1 668 . 1 . 1 80 80 THR CB C 13 69.840 0.049 . 1 . . . . . 80 T CB . 51222 1 669 . 1 . 1 80 80 THR CG2 C 13 21.661 0.046 . 1 . . . . . 80 T CG2 . 51222 1 670 . 1 . 1 80 80 THR N N 15 114.433 0.040 . 1 . . . . . 80 T N . 51222 1 671 . 1 . 1 81 81 ASP H H 1 8.414 0.002 . 1 . . . . . 81 D H . 51222 1 672 . 1 . 1 81 81 ASP HA H 1 4.737 0.005 . 1 . . . . . 81 D HA . 51222 1 673 . 1 . 1 81 81 ASP HB2 H 1 2.777 0.008 . 1 . . . . . 81 D HB . 51222 1 674 . 1 . 1 81 81 ASP HB3 H 1 2.777 0.008 . 1 . . . . . 81 D HB . 51222 1 675 . 1 . 1 81 81 ASP C C 13 176.856 0.000 . 1 . . . . . 81 D C . 51222 1 676 . 1 . 1 81 81 ASP CA C 13 54.630 0.063 . 1 . . . . . 81 D CA . 51222 1 677 . 1 . 1 81 81 ASP CB C 13 41.375 0.014 . 1 . . . . . 81 D CB . 51222 1 678 . 1 . 1 81 81 ASP N N 15 123.210 0.025 . 1 . . . . . 81 D N . 51222 1 679 . 1 . 1 82 82 SER H H 1 8.412 0.001 . 1 . . . . . 82 S H . 51222 1 680 . 1 . 1 82 82 SER HA H 1 4.468 0.008 . 1 . . . . . 82 S HA . 51222 1 681 . 1 . 1 82 82 SER HB2 H 1 4.029 0.002 . 1 . . . . . 82 S HB . 51222 1 682 . 1 . 1 82 82 SER HB3 H 1 4.029 0.002 . 1 . . . . . 82 S HB . 51222 1 683 . 1 . 1 82 82 SER C C 13 175.550 0.000 . 1 . . . . . 82 S C . 51222 1 684 . 1 . 1 82 82 SER CA C 13 59.552 0.071 . 1 . . . . . 82 S CA . 51222 1 685 . 1 . 1 82 82 SER CB C 13 63.720 0.006 . 1 . . . . . 82 S CB . 51222 1 686 . 1 . 1 82 82 SER N N 15 117.214 0.024 . 1 . . . . . 82 S N . 51222 1 687 . 1 . 1 83 83 GLU H H 1 8.460 0.002 . 1 . . . . . 83 E H . 51222 1 688 . 1 . 1 83 83 GLU HA H 1 4.222 0.013 . 1 . . . . . 83 E HA . 51222 1 689 . 1 . 1 83 83 GLU HB2 H 1 2.154 0.007 . 1 . . . . . 83 E HB . 51222 1 690 . 1 . 1 83 83 GLU HB3 H 1 2.154 0.007 . 1 . . . . . 83 E HB . 51222 1 691 . 1 . 1 83 83 GLU HG2 H 1 2.366 0.000 . 1 . . . . . 83 E HG . 51222 1 692 . 1 . 1 83 83 GLU HG3 H 1 2.366 0.000 . 1 . . . . . 83 E HG . 51222 1 693 . 1 . 1 83 83 GLU C C 13 177.934 0.000 . 1 . . . . . 83 E C . 51222 1 694 . 1 . 1 83 83 GLU CA C 13 58.630 0.016 . 1 . . . . . 83 E CA . 51222 1 695 . 1 . 1 83 83 GLU CB C 13 29.665 0.027 . 1 . . . . . 83 E CB . 51222 1 696 . 1 . 1 83 83 GLU CG C 13 36.576 0.000 . 1 . . . . . 83 E CG . 51222 1 697 . 1 . 1 83 83 GLU N N 15 122.459 0.017 . 1 . . . . . 83 E N . 51222 1 698 . 1 . 1 84 84 GLU H H 1 8.265 0.001 . 1 . . . . . 84 E H . 51222 1 699 . 1 . 1 84 84 GLU HA H 1 4.097 0.005 . 1 . . . . . 84 E HA . 51222 1 700 . 1 . 1 84 84 GLU HB2 H 1 2.124 0.015 . 1 . . . . . 84 E HB . 51222 1 701 . 1 . 1 84 84 GLU HB3 H 1 2.124 0.015 . 1 . . . . . 84 E HB . 51222 1 702 . 1 . 1 84 84 GLU HG2 H 1 2.382 0.000 . 1 . . . . . 84 E HG . 51222 1 703 . 1 . 1 84 84 GLU HG3 H 1 2.382 0.000 . 1 . . . . . 84 E HG . 51222 1 704 . 1 . 1 84 84 GLU C C 13 179.293 0.000 . 1 . . . . . 84 E C . 51222 1 705 . 1 . 1 84 84 GLU CA C 13 59.557 0.008 . 1 . . . . . 84 E CA . 51222 1 706 . 1 . 1 84 84 GLU CB C 13 29.515 0.046 . 1 . . . . . 84 E CB . 51222 1 707 . 1 . 1 84 84 GLU CG C 13 36.057 0.000 . 1 . . . . . 84 E CG . 51222 1 708 . 1 . 1 84 84 GLU N N 15 119.833 0.026 . 1 . . . . . 84 E N . 51222 1 709 . 1 . 1 85 85 GLU H H 1 8.174 0.004 . 1 . . . . . 85 E H . 51222 1 710 . 1 . 1 85 85 GLU HA H 1 4.183 0.000 . 1 . . . . . 85 E HA . 51222 1 711 . 1 . 1 85 85 GLU HB2 H 1 2.204 0.000 . 1 . . . . . 85 E HB . 51222 1 712 . 1 . 1 85 85 GLU HB3 H 1 2.204 0.000 . 1 . . . . . 85 E HB . 51222 1 713 . 1 . 1 85 85 GLU C C 13 179.506 0.000 . 1 . . . . . 85 E C . 51222 1 714 . 1 . 1 85 85 GLU CA C 13 59.484 0.003 . 1 . . . . . 85 E CA . 51222 1 715 . 1 . 1 85 85 GLU N N 15 118.570 0.073 . 1 . . . . . 85 E N . 51222 1 716 . 1 . 1 86 86 ILE H H 1 7.948 0.003 . 1 . . . . . 86 I H . 51222 1 717 . 1 . 1 86 86 ILE HA H 1 4.008 0.005 . 1 . . . . . 86 I HA . 51222 1 718 . 1 . 1 86 86 ILE HB H 1 2.228 0.007 . 1 . . . . . 86 I HB . 51222 1 719 . 1 . 1 86 86 ILE HG12 H 1 1.827 0.003 . 1 . . . . . 86 I HG1 . 51222 1 720 . 1 . 1 86 86 ILE HG13 H 1 1.827 0.003 . 1 . . . . . 86 I HG1 . 51222 1 721 . 1 . 1 86 86 ILE HG21 H 1 1.155 0.004 . 1 . . . . . 86 I HG2 . 51222 1 722 . 1 . 1 86 86 ILE HG22 H 1 1.155 0.004 . 1 . . . . . 86 I HG2 . 51222 1 723 . 1 . 1 86 86 ILE HG23 H 1 1.155 0.004 . 1 . . . . . 86 I HG2 . 51222 1 724 . 1 . 1 86 86 ILE HD11 H 1 0.835 0.002 . 1 . . . . . 86 I HD1 . 51222 1 725 . 1 . 1 86 86 ILE HD12 H 1 0.835 0.002 . 1 . . . . . 86 I HD1 . 51222 1 726 . 1 . 1 86 86 ILE HD13 H 1 0.835 0.002 . 1 . . . . . 86 I HD1 . 51222 1 727 . 1 . 1 86 86 ILE C C 13 177.951 0.000 . 1 . . . . . 86 I C . 51222 1 728 . 1 . 1 86 86 ILE CA C 13 64.866 0.134 . 1 . . . . . 86 I CA . 51222 1 729 . 1 . 1 86 86 ILE CB C 13 37.307 0.020 . 1 . . . . . 86 I CB . 51222 1 730 . 1 . 1 86 86 ILE CG1 C 13 29.299 0.000 . 1 . . . . . 86 I CG1 . 51222 1 731 . 1 . 1 86 86 ILE CG2 C 13 18.988 0.069 . 1 . . . . . 86 I CG2 . 51222 1 732 . 1 . 1 86 86 ILE CD1 C 13 12.896 0.133 . 1 . . . . . 86 I CD1 . 51222 1 733 . 1 . 1 86 86 ILE N N 15 121.581 0.015 . 1 . . . . . 86 I N . 51222 1 734 . 1 . 1 87 87 ARG H H 1 8.388 0.003 . 1 . . . . . 87 R H . 51222 1 735 . 1 . 1 87 87 ARG HA H 1 4.201 0.000 . 1 . . . . . 87 R HA . 51222 1 736 . 1 . 1 87 87 ARG HB2 H 1 1.910 0.000 . 2 . . . . . 87 R HB2 . 51222 1 737 . 1 . 1 87 87 ARG HB3 H 1 2.093 0.000 . 2 . . . . . 87 R HB3 . 51222 1 738 . 1 . 1 87 87 ARG CA C 13 60.137 0.043 . 1 . . . . . 87 R CA . 51222 1 739 . 1 . 1 87 87 ARG CB C 13 29.921 0.000 . 1 . . . . . 87 R CB . 51222 1 740 . 1 . 1 87 87 ARG N N 15 121.796 0.041 . 1 . . . . . 87 R N . 51222 1 741 . 1 . 1 88 88 GLU HA H 1 4.165 0.000 . 1 . . . . . 88 E HA . 51222 1 742 . 1 . 1 88 88 GLU HB2 H 1 2.168 0.000 . 1 . . . . . 88 E HB . 51222 1 743 . 1 . 1 88 88 GLU HB3 H 1 2.168 0.000 . 1 . . . . . 88 E HB . 51222 1 744 . 1 . 1 88 88 GLU HG2 H 1 2.387 0.000 . 1 . . . . . 88 E HG . 51222 1 745 . 1 . 1 88 88 GLU HG3 H 1 2.387 0.000 . 1 . . . . . 88 E HG . 51222 1 746 . 1 . 1 88 88 GLU C C 13 178.713 0.000 . 1 . . . . . 88 E C . 51222 1 747 . 1 . 1 88 88 GLU CA C 13 59.216 0.057 . 1 . . . . . 88 E CA . 51222 1 748 . 1 . 1 88 88 GLU CB C 13 29.407 0.010 . 1 . . . . . 88 E CB . 51222 1 749 . 1 . 1 88 88 GLU CG C 13 36.076 0.000 . 1 . . . . . 88 E CG . 51222 1 750 . 1 . 1 89 89 ALA H H 1 7.953 0.002 . 1 . . . . . 89 A H . 51222 1 751 . 1 . 1 89 89 ALA HA H 1 4.205 0.008 . 1 . . . . . 89 A HA . 51222 1 752 . 1 . 1 89 89 ALA HB1 H 1 1.808 0.005 . 1 . . . . . 89 A HB . 51222 1 753 . 1 . 1 89 89 ALA HB2 H 1 1.808 0.005 . 1 . . . . . 89 A HB . 51222 1 754 . 1 . 1 89 89 ALA HB3 H 1 1.808 0.005 . 1 . . . . . 89 A HB . 51222 1 755 . 1 . 1 89 89 ALA C C 13 178.954 0.000 . 1 . . . . . 89 A C . 51222 1 756 . 1 . 1 89 89 ALA CA C 13 55.247 0.037 . 1 . . . . . 89 A CA . 51222 1 757 . 1 . 1 89 89 ALA CB C 13 17.845 0.031 . 1 . . . . . 89 A CB . 51222 1 758 . 1 . 1 89 89 ALA N N 15 121.727 0.057 . 1 . . . . . 89 A N . 51222 1 759 . 1 . 1 90 90 PHE H H 1 8.539 0.003 . 1 . . . . . 90 F H . 51222 1 760 . 1 . 1 90 90 PHE HA H 1 3.153 0.006 . 1 . . . . . 90 F HA . 51222 1 761 . 1 . 1 90 90 PHE HD1 H 1 6.651 0.003 . 1 . . . . . 90 F HD . 51222 1 762 . 1 . 1 90 90 PHE HD2 H 1 6.651 0.003 . 1 . . . . . 90 F HD . 51222 1 763 . 1 . 1 90 90 PHE HE1 H 1 7.069 0.000 . 1 . . . . . 90 F HE . 51222 1 764 . 1 . 1 90 90 PHE HE2 H 1 7.069 0.000 . 1 . . . . . 90 F HE . 51222 1 765 . 1 . 1 90 90 PHE C C 13 176.620 0.000 . 1 . . . . . 90 F C . 51222 1 766 . 1 . 1 90 90 PHE CA C 13 62.294 0.089 . 1 . . . . . 90 F CA . 51222 1 767 . 1 . 1 90 90 PHE CB C 13 39.148 0.043 . 1 . . . . . 90 F CB . 51222 1 768 . 1 . 1 90 90 PHE N N 15 118.742 0.045 . 1 . . . . . 90 F N . 51222 1 769 . 1 . 1 91 91 ARG H H 1 7.731 0.007 . 1 . . . . . 91 R H . 51222 1 770 . 1 . 1 91 91 ARG HA H 1 3.909 0.007 . 1 . . . . . 91 R HA . 51222 1 771 . 1 . 1 91 91 ARG HB2 H 1 1.998 0.014 . 1 . . . . . 91 R HB . 51222 1 772 . 1 . 1 91 91 ARG HB3 H 1 1.998 0.014 . 1 . . . . . 91 R HB . 51222 1 773 . 1 . 1 91 91 ARG C C 13 178.105 0.000 . 1 . . . . . 91 R C . 51222 1 774 . 1 . 1 91 91 ARG CA C 13 58.901 0.031 . 1 . . . . . 91 R CA . 51222 1 775 . 1 . 1 91 91 ARG CB C 13 30.322 0.025 . 1 . . . . . 91 R CB . 51222 1 776 . 1 . 1 91 91 ARG N N 15 115.606 0.047 . 1 . . . . . 91 R N . 51222 1 777 . 1 . 1 92 92 VAL H H 1 7.515 0.004 . 1 . . . . . 92 V H . 51222 1 778 . 1 . 1 92 92 VAL HA H 1 3.536 0.002 . 1 . . . . . 92 V HA . 51222 1 779 . 1 . 1 92 92 VAL HB H 1 2.200 0.001 . 1 . . . . . 92 V HB . 51222 1 780 . 1 . 1 92 92 VAL HG11 H 1 1.057 0.003 . 1 . . . . . 92 V HG1 . 51222 1 781 . 1 . 1 92 92 VAL HG12 H 1 1.057 0.003 . 1 . . . . . 92 V HG1 . 51222 1 782 . 1 . 1 92 92 VAL HG13 H 1 1.057 0.003 . 1 . . . . . 92 V HG1 . 51222 1 783 . 1 . 1 92 92 VAL HG21 H 1 0.690 0.002 . 1 . . . . . 92 V HG2 . 51222 1 784 . 1 . 1 92 92 VAL HG22 H 1 0.690 0.002 . 1 . . . . . 92 V HG2 . 51222 1 785 . 1 . 1 92 92 VAL HG23 H 1 0.690 0.002 . 1 . . . . . 92 V HG2 . 51222 1 786 . 1 . 1 92 92 VAL CA C 13 65.738 0.021 . 1 . . . . . 92 V CA . 51222 1 787 . 1 . 1 92 92 VAL CB C 13 31.547 0.000 . 1 . . . . . 92 V CB . 51222 1 788 . 1 . 1 92 92 VAL CG1 C 13 22.774 0.000 . 1 . . . . . 92 V CG1 . 51222 1 789 . 1 . 1 92 92 VAL CG2 C 13 21.063 0.000 . 1 . . . . . 92 V CG2 . 51222 1 790 . 1 . 1 92 92 VAL N N 15 118.336 0.045 . 1 . . . . . 92 V N . 51222 1 791 . 1 . 1 93 93 PHE HA H 1 4.222 0.013 . 1 . . . . . 93 F HA . 51222 1 792 . 1 . 1 93 93 PHE HB2 H 1 2.657 0.000 . 1 . . . . . 93 F HB . 51222 1 793 . 1 . 1 93 93 PHE HB3 H 1 2.657 0.000 . 1 . . . . . 93 F HB . 51222 1 794 . 1 . 1 93 93 PHE C C 13 177.009 0.000 . 1 . . . . . 93 F C . 51222 1 795 . 1 . 1 93 93 PHE CA C 13 59.956 0.071 . 1 . . . . . 93 F CA . 51222 1 796 . 1 . 1 93 93 PHE CB C 13 40.353 0.096 . 1 . . . . . 93 F CB . 51222 1 797 . 1 . 1 94 94 ASP H H 1 7.874 0.007 . 1 . . . . . 94 D H . 51222 1 798 . 1 . 1 94 94 ASP HA H 1 4.569 0.000 . 1 . . . . . 94 D HA . 51222 1 799 . 1 . 1 94 94 ASP C C 13 177.456 0.000 . 1 . . . . . 94 D C . 51222 1 800 . 1 . 1 94 94 ASP CA C 13 52.319 0.024 . 1 . . . . . 94 D CA . 51222 1 801 . 1 . 1 94 94 ASP CB C 13 38.358 0.122 . 1 . . . . . 94 D CB . 51222 1 802 . 1 . 1 94 94 ASP N N 15 116.759 0.082 . 1 . . . . . 94 D N . 51222 1 803 . 1 . 1 95 95 LYS H H 1 7.705 0.004 . 1 . . . . . 95 K H . 51222 1 804 . 1 . 1 95 95 LYS HA H 1 3.949 0.011 . 1 . . . . . 95 K HA . 51222 1 805 . 1 . 1 95 95 LYS HB2 H 1 1.861 0.002 . 1 . . . . . 95 K HB . 51222 1 806 . 1 . 1 95 95 LYS HB3 H 1 1.861 0.002 . 1 . . . . . 95 K HB . 51222 1 807 . 1 . 1 95 95 LYS C C 13 178.265 0.000 . 1 . . . . . 95 K C . 51222 1 808 . 1 . 1 95 95 LYS CA C 13 59.039 0.076 . 1 . . . . . 95 K CA . 51222 1 809 . 1 . 1 95 95 LYS CB C 13 32.730 0.092 . 1 . . . . . 95 K CB . 51222 1 810 . 1 . 1 95 95 LYS CG C 13 24.255 0.000 . 1 . . . . . 95 K CG . 51222 1 811 . 1 . 1 95 95 LYS N N 15 125.890 0.047 . 1 . . . . . 95 K N . 51222 1 812 . 1 . 1 96 96 ASP H H 1 8.217 0.003 . 1 . . . . . 96 D H . 51222 1 813 . 1 . 1 96 96 ASP HA H 1 4.587 0.008 . 1 . . . . . 96 D HA . 51222 1 814 . 1 . 1 96 96 ASP HB2 H 1 3.111 0.005 . 2 . . . . . 96 D HB2 . 51222 1 815 . 1 . 1 96 96 ASP HB3 H 1 2.668 0.007 . 2 . . . . . 96 D HB3 . 51222 1 816 . 1 . 1 96 96 ASP C C 13 177.733 0.000 . 1 . . . . . 96 D C . 51222 1 817 . 1 . 1 96 96 ASP CA C 13 53.039 0.055 . 1 . . . . . 96 D CA . 51222 1 818 . 1 . 1 96 96 ASP CB C 13 39.633 0.026 . 1 . . . . . 96 D CB . 51222 1 819 . 1 . 1 96 96 ASP N N 15 114.181 0.049 . 1 . . . . . 96 D N . 51222 1 820 . 1 . 1 97 97 GLY H H 1 7.785 0.002 . 1 . . . . . 97 G H . 51222 1 821 . 1 . 1 97 97 GLY HA2 H 1 3.868 0.006 . 1 . . . . . 97 G HA . 51222 1 822 . 1 . 1 97 97 GLY HA3 H 1 3.868 0.006 . 1 . . . . . 97 G HA . 51222 1 823 . 1 . 1 97 97 GLY C C 13 175.124 0.000 . 1 . . . . . 97 G C . 51222 1 824 . 1 . 1 97 97 GLY CA C 13 47.161 0.037 . 1 . . . . . 97 G CA . 51222 1 825 . 1 . 1 97 97 GLY N N 15 109.266 0.022 . 1 . . . . . 97 G N . 51222 1 826 . 1 . 1 98 98 ASN H H 1 8.342 0.004 . 1 . . . . . 98 N H . 51222 1 827 . 1 . 1 98 98 ASN HA H 1 4.681 0.010 . 1 . . . . . 98 N HA . 51222 1 828 . 1 . 1 98 98 ASN HB2 H 1 3.443 0.009 . 2 . . . . . 98 N HB2 . 51222 1 829 . 1 . 1 98 98 ASN HB3 H 1 2.688 0.000 . 2 . . . . . 98 N HB3 . 51222 1 830 . 1 . 1 98 98 ASN C C 13 176.081 0.000 . 1 . . . . . 98 N C . 51222 1 831 . 1 . 1 98 98 ASN CA C 13 52.667 0.042 . 1 . . . . . 98 N CA . 51222 1 832 . 1 . 1 98 98 ASN CB C 13 38.205 0.058 . 1 . . . . . 98 N CB . 51222 1 833 . 1 . 1 98 98 ASN N N 15 119.554 0.028 . 1 . . . . . 98 N N . 51222 1 834 . 1 . 1 99 99 GLY H H 1 10.634 0.003 . 1 . . . . . 99 G H . 51222 1 835 . 1 . 1 99 99 GLY HA2 H 1 4.107 0.011 . 2 . . . . . 99 G HA2 . 51222 1 836 . 1 . 1 99 99 GLY HA3 H 1 3.476 0.007 . 2 . . . . . 99 G HA3 . 51222 1 837 . 1 . 1 99 99 GLY C C 13 172.513 0.000 . 1 . . . . . 99 G C . 51222 1 838 . 1 . 1 99 99 GLY CA C 13 45.123 0.023 . 1 . . . . . 99 G CA . 51222 1 839 . 1 . 1 99 99 GLY N N 15 112.908 0.032 . 1 . . . . . 99 G N . 51222 1 840 . 1 . 1 100 100 TYR H H 1 7.625 0.003 . 1 . . . . . 100 Y H . 51222 1 841 . 1 . 1 100 100 TYR HA H 1 5.077 0.007 . 1 . . . . . 100 Y HA . 51222 1 842 . 1 . 1 100 100 TYR HB2 H 1 2.548 0.009 . 1 . . . . . 100 Y HB . 51222 1 843 . 1 . 1 100 100 TYR HB3 H 1 2.548 0.009 . 1 . . . . . 100 Y HB . 51222 1 844 . 1 . 1 100 100 TYR HD1 H 1 6.852 0.001 . 1 . . . . . 100 Y HD . 51222 1 845 . 1 . 1 100 100 TYR HD2 H 1 6.852 0.001 . 1 . . . . . 100 Y HD . 51222 1 846 . 1 . 1 100 100 TYR HE1 H 1 7.011 0.000 . 1 . . . . . 100 Y HE . 51222 1 847 . 1 . 1 100 100 TYR HE2 H 1 7.011 0.000 . 1 . . . . . 100 Y HE . 51222 1 848 . 1 . 1 100 100 TYR C C 13 174.653 0.000 . 1 . . . . . 100 Y C . 51222 1 849 . 1 . 1 100 100 TYR CA C 13 56.133 0.035 . 1 . . . . . 100 Y CA . 51222 1 850 . 1 . 1 100 100 TYR CB C 13 43.164 0.039 . 1 . . . . . 100 Y CB . 51222 1 851 . 1 . 1 100 100 TYR N N 15 115.905 0.030 . 1 . . . . . 100 Y N . 51222 1 852 . 1 . 1 101 101 ILE H H 1 10.132 0.002 . 1 . . . . . 101 I H . 51222 1 853 . 1 . 1 101 101 ILE HA H 1 4.803 0.014 . 1 . . . . . 101 I HA . 51222 1 854 . 1 . 1 101 101 ILE HB H 1 1.885 0.008 . 1 . . . . . 101 I HB . 51222 1 855 . 1 . 1 101 101 ILE HG12 H 1 1.240 0.004 . 1 . . . . . 101 I HG1 . 51222 1 856 . 1 . 1 101 101 ILE HG13 H 1 1.240 0.004 . 1 . . . . . 101 I HG1 . 51222 1 857 . 1 . 1 101 101 ILE HG21 H 1 0.958 0.013 . 1 . . . . . 101 I HG2 . 51222 1 858 . 1 . 1 101 101 ILE HG22 H 1 0.958 0.013 . 1 . . . . . 101 I HG2 . 51222 1 859 . 1 . 1 101 101 ILE HG23 H 1 0.958 0.013 . 1 . . . . . 101 I HG2 . 51222 1 860 . 1 . 1 101 101 ILE HD11 H 1 0.323 0.012 . 1 . . . . . 101 I HD1 . 51222 1 861 . 1 . 1 101 101 ILE HD12 H 1 0.323 0.012 . 1 . . . . . 101 I HD1 . 51222 1 862 . 1 . 1 101 101 ILE HD13 H 1 0.323 0.012 . 1 . . . . . 101 I HD1 . 51222 1 863 . 1 . 1 101 101 ILE C C 13 175.503 0.000 . 1 . . . . . 101 I C . 51222 1 864 . 1 . 1 101 101 ILE CA C 13 60.691 0.079 . 1 . . . . . 101 I CA . 51222 1 865 . 1 . 1 101 101 ILE CB C 13 38.973 0.087 . 1 . . . . . 101 I CB . 51222 1 866 . 1 . 1 101 101 ILE CG1 C 13 27.221 0.000 . 1 . . . . . 101 I CG1 . 51222 1 867 . 1 . 1 101 101 ILE CG2 C 13 17.551 0.000 . 1 . . . . . 101 I CG2 . 51222 1 868 . 1 . 1 101 101 ILE CD1 C 13 13.657 0.000 . 1 . . . . . 101 I CD1 . 51222 1 869 . 1 . 1 101 101 ILE N N 15 127.259 0.032 . 1 . . . . . 101 I N . 51222 1 870 . 1 . 1 102 102 SER H H 1 8.966 0.005 . 1 . . . . . 102 S H . 51222 1 871 . 1 . 1 102 102 SER HA H 1 4.904 0.006 . 1 . . . . . 102 S HA . 51222 1 872 . 1 . 1 102 102 SER HB2 H 1 4.467 0.008 . 2 . . . . . 102 S HB2 . 51222 1 873 . 1 . 1 102 102 SER HB3 H 1 4.014 0.002 . 2 . . . . . 102 S HB3 . 51222 1 874 . 1 . 1 102 102 SER C C 13 175.333 0.000 . 1 . . . . . 102 S C . 51222 1 875 . 1 . 1 102 102 SER CA C 13 55.830 0.068 . 1 . . . . . 102 S CA . 51222 1 876 . 1 . 1 102 102 SER CB C 13 66.782 0.026 . 1 . . . . . 102 S CB . 51222 1 877 . 1 . 1 102 102 SER N N 15 123.749 0.037 . 1 . . . . . 102 S N . 51222 1 878 . 1 . 1 103 103 ALA H H 1 9.216 0.003 . 1 . . . . . 103 A H . 51222 1 879 . 1 . 1 103 103 ALA HA H 1 3.946 0.008 . 1 . . . . . 103 A HA . 51222 1 880 . 1 . 1 103 103 ALA HB1 H 1 1.518 0.009 . 1 . . . . . 103 A HB . 51222 1 881 . 1 . 1 103 103 ALA HB2 H 1 1.518 0.009 . 1 . . . . . 103 A HB . 51222 1 882 . 1 . 1 103 103 ALA HB3 H 1 1.518 0.009 . 1 . . . . . 103 A HB . 51222 1 883 . 1 . 1 103 103 ALA C C 13 179.334 0.000 . 1 . . . . . 103 A C . 51222 1 884 . 1 . 1 103 103 ALA CA C 13 55.983 0.023 . 1 . . . . . 103 A CA . 51222 1 885 . 1 . 1 103 103 ALA CB C 13 18.052 0.051 . 1 . . . . . 103 A CB . 51222 1 886 . 1 . 1 103 103 ALA N N 15 123.102 0.026 . 1 . . . . . 103 A N . 51222 1 887 . 1 . 1 104 104 ALA H H 1 8.231 0.001 . 1 . . . . . 104 A H . 51222 1 888 . 1 . 1 104 104 ALA HA H 1 4.075 0.009 . 1 . . . . . 104 A HA . 51222 1 889 . 1 . 1 104 104 ALA HB1 H 1 1.458 0.013 . 1 . . . . . 104 A HB . 51222 1 890 . 1 . 1 104 104 ALA HB2 H 1 1.458 0.013 . 1 . . . . . 104 A HB . 51222 1 891 . 1 . 1 104 104 ALA HB3 H 1 1.458 0.013 . 1 . . . . . 104 A HB . 51222 1 892 . 1 . 1 104 104 ALA C C 13 181.375 0.000 . 1 . . . . . 104 A C . 51222 1 893 . 1 . 1 104 104 ALA CA C 13 55.257 0.034 . 1 . . . . . 104 A CA . 51222 1 894 . 1 . 1 104 104 ALA CB C 13 18.332 0.023 . 1 . . . . . 104 A CB . 51222 1 895 . 1 . 1 104 104 ALA N N 15 118.352 0.017 . 1 . . . . . 104 A N . 51222 1 896 . 1 . 1 105 105 GLU H H 1 7.862 0.003 . 1 . . . . . 105 E H . 51222 1 897 . 1 . 1 105 105 GLU HA H 1 4.066 0.000 . 1 . . . . . 105 E HA . 51222 1 898 . 1 . 1 105 105 GLU HB2 H 1 2.649 0.000 . 1 . . . . . 105 E HB . 51222 1 899 . 1 . 1 105 105 GLU HB3 H 1 2.649 0.000 . 1 . . . . . 105 E HB . 51222 1 900 . 1 . 1 105 105 GLU C C 13 179.333 0.000 . 1 . . . . . 105 E C . 51222 1 901 . 1 . 1 105 105 GLU CA C 13 59.458 0.081 . 1 . . . . . 105 E CA . 51222 1 902 . 1 . 1 105 105 GLU CB C 13 29.185 0.014 . 1 . . . . . 105 E CB . 51222 1 903 . 1 . 1 105 105 GLU N N 15 120.047 0.100 . 1 . . . . . 105 E N . 51222 1 904 . 1 . 1 106 106 LEU H H 1 8.496 0.007 . 1 . . . . . 106 L H . 51222 1 905 . 1 . 1 106 106 LEU HA H 1 4.155 0.015 . 1 . . . . . 106 L HA . 51222 1 906 . 1 . 1 106 106 LEU HB2 H 1 1.905 0.000 . 1 . . . . . 106 L HB . 51222 1 907 . 1 . 1 106 106 LEU HB3 H 1 1.905 0.000 . 1 . . . . . 106 L HB . 51222 1 908 . 1 . 1 106 106 LEU C C 13 178.547 0.000 . 1 . . . . . 106 L C . 51222 1 909 . 1 . 1 106 106 LEU CA C 13 58.432 0.050 . 1 . . . . . 106 L CA . 51222 1 910 . 1 . 1 106 106 LEU CB C 13 42.124 0.049 . 1 . . . . . 106 L CB . 51222 1 911 . 1 . 1 106 106 LEU N N 15 121.136 0.047 . 1 . . . . . 106 L N . 51222 1 912 . 1 . 1 107 107 ARG H H 1 8.612 0.011 . 1 . . . . . 107 R H . 51222 1 913 . 1 . 1 107 107 ARG HA H 1 3.849 0.000 . 1 . . . . . 107 R HA . 51222 1 914 . 1 . 1 107 107 ARG CA C 13 59.972 0.047 . 1 . . . . . 107 R CA . 51222 1 915 . 1 . 1 107 107 ARG CB C 13 30.457 0.000 . 1 . . . . . 107 R CB . 51222 1 916 . 1 . 1 107 107 ARG N N 15 117.649 0.026 . 1 . . . . . 107 R N . 51222 1 917 . 1 . 1 108 108 HIS HA H 1 4.319 0.000 . 1 . . . . . 108 H HA . 51222 1 918 . 1 . 1 108 108 HIS HB2 H 1 3.315 0.000 . 1 . . . . . 108 H HB . 51222 1 919 . 1 . 1 108 108 HIS HB3 H 1 3.315 0.000 . 1 . . . . . 108 H HB . 51222 1 920 . 1 . 1 108 108 HIS C C 13 177.583 0.000 . 1 . . . . . 108 H C . 51222 1 921 . 1 . 1 108 108 HIS CA C 13 59.764 0.000 . 1 . . . . . 108 H CA . 51222 1 922 . 1 . 1 108 108 HIS CB C 13 30.585 0.000 . 1 . . . . . 108 H CB . 51222 1 923 . 1 . 1 109 109 VAL H H 1 7.914 0.008 . 1 . . . . . 109 V H . 51222 1 924 . 1 . 1 109 109 VAL HA H 1 3.559 0.000 . 1 . . . . . 109 V HA . 51222 1 925 . 1 . 1 109 109 VAL C C 13 178.143 0.000 . 1 . . . . . 109 V C . 51222 1 926 . 1 . 1 109 109 VAL CA C 13 66.354 0.123 . 1 . . . . . 109 V CA . 51222 1 927 . 1 . 1 109 109 VAL CB C 13 31.914 0.016 . 1 . . . . . 109 V CB . 51222 1 928 . 1 . 1 109 109 VAL N N 15 118.658 0.044 . 1 . . . . . 109 V N . 51222 1 929 . 1 . 1 110 110 MET H H 1 8.182 0.005 . 1 . . . . . 110 M H . 51222 1 930 . 1 . 1 110 110 MET CA C 13 57.727 0.000 . 1 . . . . . 110 M CA . 51222 1 931 . 1 . 1 110 110 MET CB C 13 31.565 0.000 . 1 . . . . . 110 M CB . 51222 1 932 . 1 . 1 110 110 MET N N 15 116.274 0.067 . 1 . . . . . 110 M N . 51222 1 933 . 1 . 1 111 111 THR HA H 1 4.217 0.001 . 1 . . . . . 111 T HA . 51222 1 934 . 1 . 1 111 111 THR HB H 1 4.318 0.002 . 1 . . . . . 111 T HB . 51222 1 935 . 1 . 1 111 111 THR HG21 H 1 1.280 0.006 . 1 . . . . . 111 T HG2 . 51222 1 936 . 1 . 1 111 111 THR HG22 H 1 1.280 0.006 . 1 . . . . . 111 T HG2 . 51222 1 937 . 1 . 1 111 111 THR HG23 H 1 1.280 0.006 . 1 . . . . . 111 T HG2 . 51222 1 938 . 1 . 1 111 111 THR C C 13 177.855 0.000 . 1 . . . . . 111 T C . 51222 1 939 . 1 . 1 111 111 THR CA C 13 65.824 0.000 . 1 . . . . . 111 T CA . 51222 1 940 . 1 . 1 111 111 THR CG2 C 13 21.440 0.000 . 1 . . . . . 111 T CG2 . 51222 1 941 . 1 . 1 112 112 ASN H H 1 7.892 0.007 . 1 . . . . . 112 N H . 51222 1 942 . 1 . 1 112 112 ASN HA H 1 4.532 0.000 . 1 . . . . . 112 N HA . 51222 1 943 . 1 . 1 112 112 ASN HB2 H 1 2.828 0.000 . 1 . . . . . 112 N HB . 51222 1 944 . 1 . 1 112 112 ASN HB3 H 1 2.828 0.000 . 1 . . . . . 112 N HB . 51222 1 945 . 1 . 1 112 112 ASN CA C 13 55.785 0.013 . 1 . . . . . 112 N CA . 51222 1 946 . 1 . 1 112 112 ASN CB C 13 38.463 0.000 . 1 . . . . . 112 N CB . 51222 1 947 . 1 . 1 112 112 ASN N N 15 122.135 0.031 . 1 . . . . . 112 N N . 51222 1 948 . 1 . 1 113 113 LEU HA H 1 4.376 0.004 . 1 . . . . . 113 L HA . 51222 1 949 . 1 . 1 113 113 LEU HB2 H 1 1.898 0.010 . 2 . . . . . 113 L HB2 . 51222 1 950 . 1 . 1 113 113 LEU HB3 H 1 1.779 0.006 . 2 . . . . . 113 L HB3 . 51222 1 951 . 1 . 1 113 113 LEU HD11 H 1 0.914 0.000 . 1 . . . . . 113 L HD1 . 51222 1 952 . 1 . 1 113 113 LEU HD12 H 1 0.914 0.000 . 1 . . . . . 113 L HD1 . 51222 1 953 . 1 . 1 113 113 LEU HD13 H 1 0.914 0.000 . 1 . . . . . 113 L HD1 . 51222 1 954 . 1 . 1 113 113 LEU HD21 H 1 0.872 0.000 . 1 . . . . . 113 L HD2 . 51222 1 955 . 1 . 1 113 113 LEU HD22 H 1 0.872 0.000 . 1 . . . . . 113 L HD2 . 51222 1 956 . 1 . 1 113 113 LEU HD23 H 1 0.872 0.000 . 1 . . . . . 113 L HD2 . 51222 1 957 . 1 . 1 113 113 LEU C C 13 177.247 0.000 . 1 . . . . . 113 L C . 51222 1 958 . 1 . 1 113 113 LEU CA C 13 55.263 0.049 . 1 . . . . . 113 L CA . 51222 1 959 . 1 . 1 113 113 LEU CB C 13 42.172 0.059 . 1 . . . . . 113 L CB . 51222 1 960 . 1 . 1 114 114 GLY H H 1 7.848 0.004 . 1 . . . . . 114 G H . 51222 1 961 . 1 . 1 114 114 GLY HA2 H 1 3.777 0.013 . 2 . . . . . 114 G HA2 . 51222 1 962 . 1 . 1 114 114 GLY HA3 H 1 4.271 0.011 . 2 . . . . . 114 G HA3 . 51222 1 963 . 1 . 1 114 114 GLY C C 13 174.399 0.000 . 1 . . . . . 114 G C . 51222 1 964 . 1 . 1 114 114 GLY CA C 13 45.486 0.032 . 1 . . . . . 114 G CA . 51222 1 965 . 1 . 1 114 114 GLY N N 15 106.866 0.034 . 1 . . . . . 114 G N . 51222 1 966 . 1 . 1 115 115 GLU H H 1 7.856 0.005 . 1 . . . . . 115 E H . 51222 1 967 . 1 . 1 115 115 GLU HA H 1 4.410 0.000 . 1 . . . . . 115 E HA . 51222 1 968 . 1 . 1 115 115 GLU HB2 H 1 1.905 0.000 . 1 . . . . . 115 E HB . 51222 1 969 . 1 . 1 115 115 GLU HB3 H 1 1.905 0.000 . 1 . . . . . 115 E HB . 51222 1 970 . 1 . 1 115 115 GLU C C 13 175.556 0.000 . 1 . . . . . 115 E C . 51222 1 971 . 1 . 1 115 115 GLU CA C 13 55.251 0.038 . 1 . . . . . 115 E CA . 51222 1 972 . 1 . 1 115 115 GLU CB C 13 30.637 0.046 . 1 . . . . . 115 E CB . 51222 1 973 . 1 . 1 115 115 GLU N N 15 120.127 0.027 . 1 . . . . . 115 E N . 51222 1 974 . 1 . 1 116 116 LYS H H 1 8.552 0.005 . 1 . . . . . 116 K H . 51222 1 975 . 1 . 1 116 116 LYS HA H 1 4.433 0.011 . 1 . . . . . 116 K HA . 51222 1 976 . 1 . 1 116 116 LYS HB2 H 1 1.788 0.039 . 1 . . . . . 116 K HB . 51222 1 977 . 1 . 1 116 116 LYS HB3 H 1 1.788 0.039 . 1 . . . . . 116 K HB . 51222 1 978 . 1 . 1 116 116 LYS HG2 H 1 1.375 0.000 . 1 . . . . . 116 K HD . 51222 1 979 . 1 . 1 116 116 LYS HG3 H 1 1.375 0.000 . 1 . . . . . 116 K HD . 51222 1 980 . 1 . 1 116 116 LYS C C 13 175.522 0.000 . 1 . . . . . 116 K C . 51222 1 981 . 1 . 1 116 116 LYS CA C 13 55.681 0.052 . 1 . . . . . 116 K CA . 51222 1 982 . 1 . 1 116 116 LYS CB C 13 32.181 0.090 . 1 . . . . . 116 K CB . 51222 1 983 . 1 . 1 116 116 LYS CG C 13 24.603 0.000 . 1 . . . . . 116 K CG . 51222 1 984 . 1 . 1 116 116 LYS N N 15 123.799 0.060 . 1 . . . . . 116 K N . 51222 1 985 . 1 . 1 117 117 LEU H H 1 8.001 0.003 . 1 . . . . . 117 L H . 51222 1 986 . 1 . 1 117 117 LEU HA H 1 4.816 0.004 . 1 . . . . . 117 L HA . 51222 1 987 . 1 . 1 117 117 LEU HB2 H 1 1.507 0.003 . 2 . . . . . 117 L HB2 . 51222 1 988 . 1 . 1 117 117 LEU HB3 H 1 1.612 0.013 . 2 . . . . . 117 L HB3 . 51222 1 989 . 1 . 1 117 117 LEU HD11 H 1 0.849 0.007 . 1 . . . . . 117 L HD1 . 51222 1 990 . 1 . 1 117 117 LEU HD12 H 1 0.849 0.007 . 1 . . . . . 117 L HD1 . 51222 1 991 . 1 . 1 117 117 LEU HD13 H 1 0.849 0.007 . 1 . . . . . 117 L HD1 . 51222 1 992 . 1 . 1 117 117 LEU HD21 H 1 0.834 0.003 . 1 . . . . . 117 L HD2 . 51222 1 993 . 1 . 1 117 117 LEU HD22 H 1 0.834 0.003 . 1 . . . . . 117 L HD2 . 51222 1 994 . 1 . 1 117 117 LEU HD23 H 1 0.834 0.003 . 1 . . . . . 117 L HD2 . 51222 1 995 . 1 . 1 117 117 LEU C C 13 177.857 0.000 . 1 . . . . . 117 L C . 51222 1 996 . 1 . 1 117 117 LEU CA C 13 54.078 0.135 . 1 . . . . . 117 L CA . 51222 1 997 . 1 . 1 117 117 LEU CB C 13 44.930 0.064 . 1 . . . . . 117 L CB . 51222 1 998 . 1 . 1 117 117 LEU CD1 C 13 23.656 0.000 . 1 . . . . . 117 L CD1 . 51222 1 999 . 1 . 1 117 117 LEU CD2 C 13 26.788 0.121 . 1 . . . . . 117 L CD2 . 51222 1 1000 . 1 . 1 117 117 LEU N N 15 124.463 0.048 . 1 . . . . . 117 L N . 51222 1 1001 . 1 . 1 118 118 THR H H 1 9.117 0.004 . 1 . . . . . 118 T H . 51222 1 1002 . 1 . 1 118 118 THR HA H 1 4.515 0.006 . 1 . . . . . 118 T HA . 51222 1 1003 . 1 . 1 118 118 THR HB H 1 4.770 0.005 . 1 . . . . . 118 T HB . 51222 1 1004 . 1 . 1 118 118 THR HG21 H 1 1.365 0.000 . 1 . . . . . 118 T HG2 . 51222 1 1005 . 1 . 1 118 118 THR HG22 H 1 1.365 0.000 . 1 . . . . . 118 T HG2 . 51222 1 1006 . 1 . 1 118 118 THR HG23 H 1 1.365 0.000 . 1 . . . . . 118 T HG2 . 51222 1 1007 . 1 . 1 118 118 THR C C 13 175.525 0.000 . 1 . . . . . 118 T C . 51222 1 1008 . 1 . 1 118 118 THR CA C 13 60.735 0.054 . 1 . . . . . 118 T CA . 51222 1 1009 . 1 . 1 118 118 THR CB C 13 71.267 0.035 . 1 . . . . . 118 T CB . 51222 1 1010 . 1 . 1 118 118 THR CG2 C 13 21.866 0.000 . 1 . . . . . 118 T CG2 . 51222 1 1011 . 1 . 1 118 118 THR N N 15 114.460 0.034 . 1 . . . . . 118 T N . 51222 1 1012 . 1 . 1 119 119 ASP H H 1 8.850 0.002 . 1 . . . . . 119 D H . 51222 1 1013 . 1 . 1 119 119 ASP HA H 1 4.252 0.006 . 1 . . . . . 119 D HA . 51222 1 1014 . 1 . 1 119 119 ASP HB2 H 1 2.770 0.011 . 2 . . . . . 119 D HB2 . 51222 1 1015 . 1 . 1 119 119 ASP HB3 H 1 2.605 0.009 . 2 . . . . . 119 D HB3 . 51222 1 1016 . 1 . 1 119 119 ASP C C 13 178.564 0.000 . 1 . . . . . 119 D C . 51222 1 1017 . 1 . 1 119 119 ASP CA C 13 58.031 0.030 . 1 . . . . . 119 D CA . 51222 1 1018 . 1 . 1 119 119 ASP CB C 13 39.807 0.011 . 1 . . . . . 119 D CB . 51222 1 1019 . 1 . 1 119 119 ASP N N 15 121.065 0.025 . 1 . . . . . 119 D N . 51222 1 1020 . 1 . 1 120 120 GLU H H 1 8.720 0.001 . 1 . . . . . 120 E H . 51222 1 1021 . 1 . 1 120 120 GLU HA H 1 4.116 0.000 . 1 . . . . . 120 E HA . 51222 1 1022 . 1 . 1 120 120 GLU HB2 H 1 1.981 0.001 . 2 . . . . . 120 E HB2 . 51222 1 1023 . 1 . 1 120 120 GLU HB3 H 1 2.083 0.012 . 2 . . . . . 120 E HB3 . 51222 1 1024 . 1 . 1 120 120 GLU HG2 H 1 2.393 0.000 . 1 . . . . . 120 E HG . 51222 1 1025 . 1 . 1 120 120 GLU HG3 H 1 2.393 0.000 . 1 . . . . . 120 E HG . 51222 1 1026 . 1 . 1 120 120 GLU C C 13 179.189 0.000 . 1 . . . . . 120 E C . 51222 1 1027 . 1 . 1 120 120 GLU CA C 13 60.064 0.028 . 1 . . . . . 120 E CA . 51222 1 1028 . 1 . 1 120 120 GLU CB C 13 29.166 0.073 . 1 . . . . . 120 E CB . 51222 1 1029 . 1 . 1 120 120 GLU CG C 13 36.891 0.000 . 1 . . . . . 120 E CG . 51222 1 1030 . 1 . 1 120 120 GLU N N 15 119.011 0.015 . 1 . . . . . 120 E N . 51222 1 1031 . 1 . 1 121 121 GLU H H 1 7.732 0.003 . 1 . . . . . 121 E H . 51222 1 1032 . 1 . 1 121 121 GLU HA H 1 4.066 0.000 . 1 . . . . . 121 E HA . 51222 1 1033 . 1 . 1 121 121 GLU HB2 H 1 2.420 0.000 . 1 . . . . . 121 E HB . 51222 1 1034 . 1 . 1 121 121 GLU HB3 H 1 2.420 0.000 . 1 . . . . . 121 E HB . 51222 1 1035 . 1 . 1 121 121 GLU CA C 13 59.453 0.085 . 1 . . . . . 121 E CA . 51222 1 1036 . 1 . 1 121 121 GLU CB C 13 30.516 0.000 . 1 . . . . . 121 E CB . 51222 1 1037 . 1 . 1 121 121 GLU N N 15 120.343 0.027 . 1 . . . . . 121 E N . 51222 1 1038 . 1 . 1 122 122 VAL HA H 1 3.662 0.005 . 1 . . . . . 122 V HA . 51222 1 1039 . 1 . 1 122 122 VAL HB H 1 2.251 0.007 . 1 . . . . . 122 V HB . 51222 1 1040 . 1 . 1 122 122 VAL HG11 H 1 1.011 0.003 . 1 . . . . . 122 V HG1 . 51222 1 1041 . 1 . 1 122 122 VAL HG12 H 1 1.011 0.003 . 1 . . . . . 122 V HG1 . 51222 1 1042 . 1 . 1 122 122 VAL HG13 H 1 1.011 0.003 . 1 . . . . . 122 V HG1 . 51222 1 1043 . 1 . 1 122 122 VAL HG21 H 1 1.048 0.015 . 1 . . . . . 122 V HG2 . 51222 1 1044 . 1 . 1 122 122 VAL HG22 H 1 1.048 0.015 . 1 . . . . . 122 V HG2 . 51222 1 1045 . 1 . 1 122 122 VAL HG23 H 1 1.048 0.015 . 1 . . . . . 122 V HG2 . 51222 1 1046 . 1 . 1 122 122 VAL C C 13 177.335 0.000 . 1 . . . . . 122 V C . 51222 1 1047 . 1 . 1 122 122 VAL CA C 13 66.904 0.066 . 1 . . . . . 122 V CA . 51222 1 1048 . 1 . 1 122 122 VAL CB C 13 31.288 0.102 . 1 . . . . . 122 V CB . 51222 1 1049 . 1 . 1 122 122 VAL CG1 C 13 23.813 0.067 . 1 . . . . . 122 V CG1 . 51222 1 1050 . 1 . 1 122 122 VAL CG2 C 13 22.346 0.095 . 1 . . . . . 122 V CG2 . 51222 1 1051 . 1 . 1 123 123 ASP H H 1 8.037 0.002 . 1 . . . . . 123 D H . 51222 1 1052 . 1 . 1 123 123 ASP HA H 1 4.377 0.009 . 1 . . . . . 123 D HA . 51222 1 1053 . 1 . 1 123 123 ASP HB2 H 1 2.806 0.011 . 2 . . . . . 123 D HB2 . 51222 1 1054 . 1 . 1 123 123 ASP HB3 H 1 2.657 0.009 . 2 . . . . . 123 D HB3 . 51222 1 1055 . 1 . 1 123 123 ASP C C 13 179.207 0.000 . 1 . . . . . 123 D C . 51222 1 1056 . 1 . 1 123 123 ASP CA C 13 57.728 0.044 . 1 . . . . . 123 D CA . 51222 1 1057 . 1 . 1 123 123 ASP CB C 13 40.548 0.029 . 1 . . . . . 123 D CB . 51222 1 1058 . 1 . 1 123 123 ASP N N 15 119.712 0.022 . 1 . . . . . 123 D N . 51222 1 1059 . 1 . 1 124 124 GLU H H 1 7.956 0.001 . 1 . . . . . 124 E H . 51222 1 1060 . 1 . 1 124 124 GLU HA H 1 4.041 0.007 . 1 . . . . . 124 E HA . 51222 1 1061 . 1 . 1 124 124 GLU HB2 H 1 2.135 0.009 . 1 . . . . . 124 E HB . 51222 1 1062 . 1 . 1 124 124 GLU HB3 H 1 2.135 0.009 . 1 . . . . . 124 E HB . 51222 1 1063 . 1 . 1 124 124 GLU HG2 H 1 2.350 0.000 . 1 . . . . . 124 E HG . 51222 1 1064 . 1 . 1 124 124 GLU HG3 H 1 2.350 0.000 . 1 . . . . . 124 E HG . 51222 1 1065 . 1 . 1 124 124 GLU C C 13 178.119 0.000 . 1 . . . . . 124 E C . 51222 1 1066 . 1 . 1 124 124 GLU CA C 13 59.259 0.062 . 1 . . . . . 124 E CA . 51222 1 1067 . 1 . 1 124 124 GLU CB C 13 29.440 0.052 . 1 . . . . . 124 E CB . 51222 1 1068 . 1 . 1 124 124 GLU CG C 13 35.840 0.000 . 1 . . . . . 124 E CG . 51222 1 1069 . 1 . 1 124 124 GLU N N 15 119.446 0.023 . 1 . . . . . 124 E N . 51222 1 1070 . 1 . 1 125 125 MET H H 1 7.824 0.002 . 1 . . . . . 125 M H . 51222 1 1071 . 1 . 1 125 125 MET HA H 1 4.056 0.000 . 1 . . . . . 125 M HA . 51222 1 1072 . 1 . 1 125 125 MET CA C 13 59.526 0.013 . 1 . . . . . 125 M CA . 51222 1 1073 . 1 . 1 125 125 MET CB C 13 33.508 0.000 . 1 . . . . . 125 M CB . 51222 1 1074 . 1 . 1 125 125 MET N N 15 119.378 0.041 . 1 . . . . . 125 M N . 51222 1 1075 . 1 . 1 126 126 ILE HA H 1 3.546 0.004 . 1 . . . . . 126 I HA . 51222 1 1076 . 1 . 1 126 126 ILE HB H 1 2.165 0.000 . 1 . . . . . 126 I HB . 51222 1 1077 . 1 . 1 126 126 ILE HG12 H 1 1.552 0.001 . 1 . . . . . 126 I HG1 . 51222 1 1078 . 1 . 1 126 126 ILE HG13 H 1 1.552 0.001 . 1 . . . . . 126 I HG1 . 51222 1 1079 . 1 . 1 126 126 ILE HG21 H 1 0.773 0.002 . 1 . . . . . 126 I HG2 . 51222 1 1080 . 1 . 1 126 126 ILE HG22 H 1 0.773 0.002 . 1 . . . . . 126 I HG2 . 51222 1 1081 . 1 . 1 126 126 ILE HG23 H 1 0.773 0.002 . 1 . . . . . 126 I HG2 . 51222 1 1082 . 1 . 1 126 126 ILE HD11 H 1 0.748 0.005 . 1 . . . . . 126 I HD1 . 51222 1 1083 . 1 . 1 126 126 ILE HD12 H 1 0.748 0.005 . 1 . . . . . 126 I HD1 . 51222 1 1084 . 1 . 1 126 126 ILE HD13 H 1 0.748 0.005 . 1 . . . . . 126 I HD1 . 51222 1 1085 . 1 . 1 126 126 ILE C C 13 177.275 0.000 . 1 . . . . . 126 I C . 51222 1 1086 . 1 . 1 126 126 ILE CA C 13 63.648 0.055 . 1 . . . . . 126 I CA . 51222 1 1087 . 1 . 1 126 126 ILE CB C 13 36.348 0.071 . 1 . . . . . 126 I CB . 51222 1 1088 . 1 . 1 126 126 ILE CG2 C 13 16.447 0.000 . 1 . . . . . 126 I CG2 . 51222 1 1089 . 1 . 1 126 126 ILE CD1 C 13 10.636 0.000 . 1 . . . . . 126 I CD1 . 51222 1 1090 . 1 . 1 127 127 ARG H H 1 8.150 0.002 . 1 . . . . . 127 R H . 51222 1 1091 . 1 . 1 127 127 ARG HA H 1 4.059 0.006 . 1 . . . . . 127 R HA . 51222 1 1092 . 1 . 1 127 127 ARG HB2 H 1 1.950 0.001 . 1 . . . . . 127 R HB . 51222 1 1093 . 1 . 1 127 127 ARG HB3 H 1 1.950 0.001 . 1 . . . . . 127 R HB . 51222 1 1094 . 1 . 1 127 127 ARG C C 13 179.208 0.000 . 1 . . . . . 127 R C . 51222 1 1095 . 1 . 1 127 127 ARG CA C 13 59.713 0.000 . 1 . . . . . 127 R CA . 51222 1 1096 . 1 . 1 127 127 ARG CB C 13 30.202 0.057 . 1 . . . . . 127 R CB . 51222 1 1097 . 1 . 1 127 127 ARG N N 15 118.240 0.036 . 1 . . . . . 127 R N . 51222 1 1098 . 1 . 1 128 128 GLU H H 1 7.867 0.004 . 1 . . . . . 128 E H . 51222 1 1099 . 1 . 1 128 128 GLU HA H 1 4.030 0.000 . 1 . . . . . 128 E HA . 51222 1 1100 . 1 . 1 128 128 GLU HB2 H 1 2.086 0.001 . 1 . . . . . 128 E HB . 51222 1 1101 . 1 . 1 128 128 GLU HB3 H 1 2.086 0.001 . 1 . . . . . 128 E HB . 51222 1 1102 . 1 . 1 128 128 GLU HG2 H 1 2.481 0.000 . 2 . . . . . 128 E HG2 . 51222 1 1103 . 1 . 1 128 128 GLU HG3 H 1 2.329 0.000 . 2 . . . . . 128 E HG3 . 51222 1 1104 . 1 . 1 128 128 GLU C C 13 177.243 0.000 . 1 . . . . . 128 E C . 51222 1 1105 . 1 . 1 128 128 GLU CA C 13 58.438 0.070 . 1 . . . . . 128 E CA . 51222 1 1106 . 1 . 1 128 128 GLU CB C 13 29.663 0.044 . 1 . . . . . 128 E CB . 51222 1 1107 . 1 . 1 128 128 GLU CG C 13 36.129 0.000 . 1 . . . . . 128 E CG . 51222 1 1108 . 1 . 1 128 128 GLU N N 15 116.059 0.027 . 1 . . . . . 128 E N . 51222 1 1109 . 1 . 1 129 129 ALA H H 1 7.360 0.002 . 1 . . . . . 129 A H . 51222 1 1110 . 1 . 1 129 129 ALA HA H 1 4.454 0.002 . 1 . . . . . 129 A HA . 51222 1 1111 . 1 . 1 129 129 ALA HB1 H 1 1.442 0.008 . 1 . . . . . 129 A HB . 51222 1 1112 . 1 . 1 129 129 ALA HB2 H 1 1.442 0.008 . 1 . . . . . 129 A HB . 51222 1 1113 . 1 . 1 129 129 ALA HB3 H 1 1.442 0.008 . 1 . . . . . 129 A HB . 51222 1 1114 . 1 . 1 129 129 ALA C C 13 177.620 0.000 . 1 . . . . . 129 A C . 51222 1 1115 . 1 . 1 129 129 ALA CA C 13 52.096 0.075 . 1 . . . . . 129 A CA . 51222 1 1116 . 1 . 1 129 129 ALA CB C 13 21.166 0.043 . 1 . . . . . 129 A CB . 51222 1 1117 . 1 . 1 129 129 ALA N N 15 118.923 0.032 . 1 . . . . . 129 A N . 51222 1 1118 . 1 . 1 130 130 ASP H H 1 7.866 0.002 . 1 . . . . . 130 D H . 51222 1 1119 . 1 . 1 130 130 ASP HA H 1 4.535 0.000 . 1 . . . . . 130 D HA . 51222 1 1120 . 1 . 1 130 130 ASP HB2 H 1 2.900 0.000 . 2 . . . . . 130 D HB2 . 51222 1 1121 . 1 . 1 130 130 ASP HB3 H 1 2.508 0.000 . 2 . . . . . 130 D HB3 . 51222 1 1122 . 1 . 1 130 130 ASP C C 13 176.004 0.000 . 1 . . . . . 130 D C . 51222 1 1123 . 1 . 1 130 130 ASP CA C 13 54.029 0.055 . 1 . . . . . 130 D CA . 51222 1 1124 . 1 . 1 130 130 ASP CB C 13 40.577 0.025 . 1 . . . . . 130 D CB . 51222 1 1125 . 1 . 1 130 130 ASP N N 15 117.646 0.033 . 1 . . . . . 130 D N . 51222 1 1126 . 1 . 1 131 131 ILE H H 1 8.293 0.007 . 1 . . . . . 131 I H . 51222 1 1127 . 1 . 1 131 131 ILE HA H 1 3.931 0.001 . 1 . . . . . 131 I HA . 51222 1 1128 . 1 . 1 131 131 ILE HB H 1 2.026 0.008 . 1 . . . . . 131 I HB . 51222 1 1129 . 1 . 1 131 131 ILE HG12 H 1 1.722 0.000 . 2 . . . . . 131 I HG12 . 51222 1 1130 . 1 . 1 131 131 ILE HG13 H 1 1.343 0.000 . 2 . . . . . 131 I HG13 . 51222 1 1131 . 1 . 1 131 131 ILE HG21 H 1 0.973 0.001 . 1 . . . . . 131 I HG2 . 51222 1 1132 . 1 . 1 131 131 ILE HG22 H 1 0.973 0.001 . 1 . . . . . 131 I HG2 . 51222 1 1133 . 1 . 1 131 131 ILE HG23 H 1 0.973 0.001 . 1 . . . . . 131 I HG2 . 51222 1 1134 . 1 . 1 131 131 ILE HD11 H 1 0.922 0.000 . 1 . . . . . 131 I HD1 . 51222 1 1135 . 1 . 1 131 131 ILE HD12 H 1 0.922 0.000 . 1 . . . . . 131 I HD1 . 51222 1 1136 . 1 . 1 131 131 ILE HD13 H 1 0.922 0.000 . 1 . . . . . 131 I HD1 . 51222 1 1137 . 1 . 1 131 131 ILE C C 13 177.903 0.000 . 1 . . . . . 131 I C . 51222 1 1138 . 1 . 1 131 131 ILE CA C 13 63.463 0.038 . 1 . . . . . 131 I CA . 51222 1 1139 . 1 . 1 131 131 ILE CB C 13 38.610 0.084 . 1 . . . . . 131 I CB . 51222 1 1140 . 1 . 1 131 131 ILE CG1 C 13 27.917 0.000 . 1 . . . . . 131 I CG1 . 51222 1 1141 . 1 . 1 131 131 ILE CG2 C 13 17.308 0.008 . 1 . . . . . 131 I CG2 . 51222 1 1142 . 1 . 1 131 131 ILE CD1 C 13 12.340 0.023 . 1 . . . . . 131 I CD1 . 51222 1 1143 . 1 . 1 131 131 ILE N N 15 127.687 0.051 . 1 . . . . . 131 I N . 51222 1 1144 . 1 . 1 132 132 ASP H H 1 8.354 0.005 . 1 . . . . . 132 D H . 51222 1 1145 . 1 . 1 132 132 ASP HA H 1 4.565 0.008 . 1 . . . . . 132 D HA . 51222 1 1146 . 1 . 1 132 132 ASP C C 13 178.322 0.000 . 1 . . . . . 132 D C . 51222 1 1147 . 1 . 1 132 132 ASP CA C 13 53.913 0.068 . 1 . . . . . 132 D CA . 51222 1 1148 . 1 . 1 132 132 ASP CB C 13 40.009 0.003 . 1 . . . . . 132 D CB . 51222 1 1149 . 1 . 1 132 132 ASP N N 15 116.729 0.029 . 1 . . . . . 132 D N . 51222 1 1150 . 1 . 1 133 133 GLY H H 1 7.611 0.005 . 1 . . . . . 133 G H . 51222 1 1151 . 1 . 1 133 133 GLY HA2 H 1 3.846 0.001 . 2 . . . . . 133 G HA2 . 51222 1 1152 . 1 . 1 133 133 GLY HA3 H 1 4.014 0.004 . 2 . . . . . 133 G HA3 . 51222 1 1153 . 1 . 1 133 133 GLY C C 13 175.329 0.000 . 1 . . . . . 133 G C . 51222 1 1154 . 1 . 1 133 133 GLY CA C 13 47.517 0.038 . 1 . . . . . 133 G CA . 51222 1 1155 . 1 . 1 133 133 GLY N N 15 108.615 0.025 . 1 . . . . . 133 G N . 51222 1 1156 . 1 . 1 134 134 ASP H H 1 8.365 0.002 . 1 . . . . . 134 D H . 51222 1 1157 . 1 . 1 134 134 ASP HA H 1 4.504 0.012 . 1 . . . . . 134 D HA . 51222 1 1158 . 1 . 1 134 134 ASP HB2 H 1 2.980 0.004 . 2 . . . . . 134 D HB2 . 51222 1 1159 . 1 . 1 134 134 ASP HB3 H 1 2.530 0.003 . 2 . . . . . 134 D HB3 . 51222 1 1160 . 1 . 1 134 134 ASP C C 13 177.623 0.000 . 1 . . . . . 134 D C . 51222 1 1161 . 1 . 1 134 134 ASP CA C 13 53.726 0.089 . 1 . . . . . 134 D CA . 51222 1 1162 . 1 . 1 134 134 ASP CB C 13 40.248 0.020 . 1 . . . . . 134 D CB . 51222 1 1163 . 1 . 1 134 134 ASP N N 15 120.891 0.015 . 1 . . . . . 134 D N . 51222 1 1164 . 1 . 1 135 135 GLY H H 1 10.356 0.002 . 1 . . . . . 135 G H . 51222 1 1165 . 1 . 1 135 135 GLY HA2 H 1 3.459 0.006 . 2 . . . . . 135 G HA2 . 51222 1 1166 . 1 . 1 135 135 GLY HA3 H 1 4.075 0.007 . 2 . . . . . 135 G HA3 . 51222 1 1167 . 1 . 1 135 135 GLY C C 13 172.867 0.000 . 1 . . . . . 135 G C . 51222 1 1168 . 1 . 1 135 135 GLY CA C 13 45.824 0.054 . 1 . . . . . 135 G CA . 51222 1 1169 . 1 . 1 135 135 GLY N N 15 112.956 0.036 . 1 . . . . . 135 G N . 51222 1 1170 . 1 . 1 136 136 GLN H H 1 7.971 0.002 . 1 . . . . . 136 Q H . 51222 1 1171 . 1 . 1 136 136 GLN HA H 1 4.904 0.008 . 1 . . . . . 136 Q HA . 51222 1 1172 . 1 . 1 136 136 GLN HB2 H 1 1.747 0.004 . 2 . . . . . 136 Q HB2 . 51222 1 1173 . 1 . 1 136 136 GLN HB3 H 1 2.005 0.017 . 2 . . . . . 136 Q HB3 . 51222 1 1174 . 1 . 1 136 136 GLN C C 13 174.799 0.000 . 1 . . . . . 136 Q C . 51222 1 1175 . 1 . 1 136 136 GLN CA C 13 53.252 0.021 . 1 . . . . . 136 Q CA . 51222 1 1176 . 1 . 1 136 136 GLN CB C 13 32.465 0.065 . 1 . . . . . 136 Q CB . 51222 1 1177 . 1 . 1 136 136 GLN N N 15 115.323 0.017 . 1 . . . . . 136 Q N . 51222 1 1178 . 1 . 1 137 137 VAL H H 1 9.135 0.002 . 1 . . . . . 137 V H . 51222 1 1179 . 1 . 1 137 137 VAL HA H 1 5.230 0.007 . 1 . . . . . 137 V HA . 51222 1 1180 . 1 . 1 137 137 VAL HB H 1 2.323 0.006 . 1 . . . . . 137 V HB . 51222 1 1181 . 1 . 1 137 137 VAL HG11 H 1 0.947 0.006 . 1 . . . . . 137 V HG1 . 51222 1 1182 . 1 . 1 137 137 VAL HG12 H 1 0.947 0.006 . 1 . . . . . 137 V HG1 . 51222 1 1183 . 1 . 1 137 137 VAL HG13 H 1 0.947 0.006 . 1 . . . . . 137 V HG1 . 51222 1 1184 . 1 . 1 137 137 VAL HG21 H 1 1.308 0.006 . 1 . . . . . 137 V HG2 . 51222 1 1185 . 1 . 1 137 137 VAL HG22 H 1 1.308 0.006 . 1 . . . . . 137 V HG2 . 51222 1 1186 . 1 . 1 137 137 VAL HG23 H 1 1.308 0.006 . 1 . . . . . 137 V HG2 . 51222 1 1187 . 1 . 1 137 137 VAL C C 13 175.881 0.000 . 1 . . . . . 137 V C . 51222 1 1188 . 1 . 1 137 137 VAL CA C 13 61.698 0.037 . 1 . . . . . 137 V CA . 51222 1 1189 . 1 . 1 137 137 VAL CB C 13 33.726 0.044 . 1 . . . . . 137 V CB . 51222 1 1190 . 1 . 1 137 137 VAL CG1 C 13 22.436 0.000 . 1 . . . . . 137 V CG1 . 51222 1 1191 . 1 . 1 137 137 VAL CG2 C 13 22.026 0.029 . 1 . . . . . 137 V CG2 . 51222 1 1192 . 1 . 1 137 137 VAL N N 15 125.452 0.026 . 1 . . . . . 137 V N . 51222 1 1193 . 1 . 1 138 138 ASN H H 1 9.594 0.008 . 1 . . . . . 138 N H . 51222 1 1194 . 1 . 1 138 138 ASN HA H 1 5.285 0.011 . 1 . . . . . 138 N HA . 51222 1 1195 . 1 . 1 138 138 ASN HB2 H 1 3.293 0.027 . 1 . . . . . 138 N HB . 51222 1 1196 . 1 . 1 138 138 ASN HB3 H 1 3.293 0.027 . 1 . . . . . 138 N HB . 51222 1 1197 . 1 . 1 138 138 ASN C C 13 174.940 0.000 . 1 . . . . . 138 N C . 51222 1 1198 . 1 . 1 138 138 ASN CA C 13 51.123 0.075 . 1 . . . . . 138 N CA . 51222 1 1199 . 1 . 1 138 138 ASN CB C 13 38.395 0.022 . 1 . . . . . 138 N CB . 51222 1 1200 . 1 . 1 138 138 ASN N N 15 129.143 0.034 . 1 . . . . . 138 N N . 51222 1 1201 . 1 . 1 139 139 TYR H H 1 8.419 0.003 . 1 . . . . . 139 Y H . 51222 1 1202 . 1 . 1 139 139 TYR HA H 1 3.454 0.008 . 1 . . . . . 139 Y HA . 51222 1 1203 . 1 . 1 139 139 TYR HB2 H 1 2.432 0.006 . 2 . . . . . 139 Y HB2 . 51222 1 1204 . 1 . 1 139 139 TYR HB3 H 1 2.106 0.008 . 2 . . . . . 139 Y HB3 . 51222 1 1205 . 1 . 1 139 139 TYR HD1 H 1 6.347 0.010 . 1 . . . . . 139 Y HD . 51222 1 1206 . 1 . 1 139 139 TYR HD2 H 1 6.347 0.010 . 1 . . . . . 139 Y HD . 51222 1 1207 . 1 . 1 139 139 TYR HE1 H 1 6.593 0.000 . 1 . . . . . 139 Y HE . 51222 1 1208 . 1 . 1 139 139 TYR HE2 H 1 6.593 0.000 . 1 . . . . . 139 Y HE . 51222 1 1209 . 1 . 1 139 139 TYR C C 13 176.136 0.000 . 1 . . . . . 139 Y C . 51222 1 1210 . 1 . 1 139 139 TYR CA C 13 62.785 0.077 . 1 . . . . . 139 Y CA . 51222 1 1211 . 1 . 1 139 139 TYR CB C 13 37.787 0.115 . 1 . . . . . 139 Y CB . 51222 1 1212 . 1 . 1 139 139 TYR N N 15 118.496 0.033 . 1 . . . . . 139 Y N . 51222 1 1213 . 1 . 1 140 140 GLU H H 1 8.090 0.001 . 1 . . . . . 140 E H . 51222 1 1214 . 1 . 1 140 140 GLU HA H 1 3.696 0.006 . 1 . . . . . 140 E HA . 51222 1 1215 . 1 . 1 140 140 GLU HB2 H 1 2.133 0.009 . 2 . . . . . 140 E HB2 . 51222 1 1216 . 1 . 1 140 140 GLU HB3 H 1 2.003 0.007 . 2 . . . . . 140 E HB3 . 51222 1 1217 . 1 . 1 140 140 GLU HG2 H 1 2.358 0.000 . 1 . . . . . 140 E HG . 51222 1 1218 . 1 . 1 140 140 GLU HG3 H 1 2.358 0.000 . 1 . . . . . 140 E HG . 51222 1 1219 . 1 . 1 140 140 GLU C C 13 180.506 0.000 . 1 . . . . . 140 E C . 51222 1 1220 . 1 . 1 140 140 GLU CA C 13 60.444 0.044 . 1 . . . . . 140 E CA . 51222 1 1221 . 1 . 1 140 140 GLU CB C 13 28.946 0.041 . 1 . . . . . 140 E CB . 51222 1 1222 . 1 . 1 140 140 GLU CG C 13 37.157 0.000 . 1 . . . . . 140 E CG . 51222 1 1223 . 1 . 1 140 140 GLU N N 15 118.470 0.027 . 1 . . . . . 140 E N . 51222 1 1224 . 1 . 1 141 141 GLU H H 1 8.763 0.002 . 1 . . . . . 141 E H . 51222 1 1225 . 1 . 1 141 141 GLU HA H 1 4.037 0.006 . 1 . . . . . 141 E HA . 51222 1 1226 . 1 . 1 141 141 GLU HB2 H 1 2.625 0.000 . 2 . . . . . 141 E HB2 . 51222 1 1227 . 1 . 1 141 141 GLU HB3 H 1 2.293 0.009 . 2 . . . . . 141 E HB3 . 51222 1 1228 . 1 . 1 141 141 GLU C C 13 179.376 0.000 . 1 . . . . . 141 E C . 51222 1 1229 . 1 . 1 141 141 GLU CA C 13 58.632 0.080 . 1 . . . . . 141 E CA . 51222 1 1230 . 1 . 1 141 141 GLU CB C 13 29.768 0.006 . 1 . . . . . 141 E CB . 51222 1 1231 . 1 . 1 141 141 GLU N N 15 119.856 0.034 . 1 . . . . . 141 E N . 51222 1 1232 . 1 . 1 142 142 PHE H H 1 8.845 0.012 . 1 . . . . . 142 F H . 51222 1 1233 . 1 . 1 142 142 PHE HA H 1 4.004 0.005 . 1 . . . . . 142 F HA . 51222 1 1234 . 1 . 1 142 142 PHE HB2 H 1 3.407 0.000 . 2 . . . . . 142 F HB2 . 51222 1 1235 . 1 . 1 142 142 PHE HB3 H 1 3.200 0.003 . 2 . . . . . 142 F HB3 . 51222 1 1236 . 1 . 1 142 142 PHE HD1 H 1 6.994 0.000 . 1 . . . . . 142 F HD . 51222 1 1237 . 1 . 1 142 142 PHE HD2 H 1 6.994 0.000 . 1 . . . . . 142 F HD . 51222 1 1238 . 1 . 1 142 142 PHE HE1 H 1 7.198 0.000 . 1 . . . . . 142 F HE . 51222 1 1239 . 1 . 1 142 142 PHE HE2 H 1 7.198 0.000 . 1 . . . . . 142 F HE . 51222 1 1240 . 1 . 1 142 142 PHE C C 13 176.798 0.000 . 1 . . . . . 142 F C . 51222 1 1241 . 1 . 1 142 142 PHE CA C 13 61.655 0.042 . 1 . . . . . 142 F CA . 51222 1 1242 . 1 . 1 142 142 PHE CB C 13 40.054 0.039 . 1 . . . . . 142 F CB . 51222 1 1243 . 1 . 1 142 142 PHE N N 15 124.505 0.071 . 1 . . . . . 142 F N . 51222 1 1244 . 1 . 1 143 143 VAL H H 1 8.633 0.009 . 1 . . . . . 143 V H . 51222 1 1245 . 1 . 1 143 143 VAL HA H 1 3.179 0.004 . 1 . . . . . 143 V HA . 51222 1 1246 . 1 . 1 143 143 VAL HB H 1 1.900 0.000 . 1 . . . . . 143 V HB . 51222 1 1247 . 1 . 1 143 143 VAL HG11 H 1 0.549 0.003 . 1 . . . . . 143 V HG1 . 51222 1 1248 . 1 . 1 143 143 VAL HG12 H 1 0.549 0.003 . 1 . . . . . 143 V HG1 . 51222 1 1249 . 1 . 1 143 143 VAL HG13 H 1 0.549 0.003 . 1 . . . . . 143 V HG1 . 51222 1 1250 . 1 . 1 143 143 VAL HG21 H 1 0.782 0.003 . 1 . . . . . 143 V HG2 . 51222 1 1251 . 1 . 1 143 143 VAL HG22 H 1 0.782 0.003 . 1 . . . . . 143 V HG2 . 51222 1 1252 . 1 . 1 143 143 VAL HG23 H 1 0.782 0.003 . 1 . . . . . 143 V HG2 . 51222 1 1253 . 1 . 1 143 143 VAL CA C 13 67.116 0.002 . 1 . . . . . 143 V CA . 51222 1 1254 . 1 . 1 143 143 VAL CB C 13 31.534 0.000 . 1 . . . . . 143 V CB . 51222 1 1255 . 1 . 1 143 143 VAL CG1 C 13 23.046 0.000 . 1 . . . . . 143 V CG1 . 51222 1 1256 . 1 . 1 143 143 VAL CG2 C 13 21.317 0.000 . 1 . . . . . 143 V CG2 . 51222 1 1257 . 1 . 1 143 143 VAL N N 15 119.311 0.077 . 1 . . . . . 143 V N . 51222 1 1258 . 1 . 1 145 145 MET HA H 1 4.153 0.000 . 1 . . . . . 145 M HA . 51222 1 1259 . 1 . 1 145 145 MET C C 13 177.708 0.000 . 1 . . . . . 145 M C . 51222 1 1260 . 1 . 1 145 145 MET CA C 13 58.216 0.127 . 1 . . . . . 145 M CA . 51222 1 1261 . 1 . 1 146 146 MET H H 1 7.759 0.009 . 1 . . . . . 146 M H . 51222 1 1262 . 1 . 1 146 146 MET CA C 13 55.486 0.087 . 1 . . . . . 146 M CA . 51222 1 1263 . 1 . 1 146 146 MET N N 15 114.714 0.042 . 1 . . . . . 146 M N . 51222 1 1264 . 1 . 1 147 147 THR HA H 1 4.282 0.010 . 1 . . . . . 147 T HA . 51222 1 1265 . 1 . 1 147 147 THR HG21 H 1 1.197 0.001 . 1 . . . . . 147 T HG2 . 51222 1 1266 . 1 . 1 147 147 THR HG22 H 1 1.197 0.001 . 1 . . . . . 147 T HG2 . 51222 1 1267 . 1 . 1 147 147 THR HG23 H 1 1.197 0.001 . 1 . . . . . 147 T HG2 . 51222 1 1268 . 1 . 1 147 147 THR C C 13 174.209 0.000 . 1 . . . . . 147 T C . 51222 1 1269 . 1 . 1 147 147 THR CA C 13 62.413 0.076 . 1 . . . . . 147 T CA . 51222 1 1270 . 1 . 1 147 147 THR CB C 13 70.325 0.062 . 1 . . . . . 147 T CB . 51222 1 1271 . 1 . 1 147 147 THR CG2 C 13 21.207 0.024 . 1 . . . . . 147 T CG2 . 51222 1 1272 . 1 . 1 148 148 ALA H H 1 7.748 0.003 . 1 . . . . . 148 A H . 51222 1 1273 . 1 . 1 148 148 ALA HA H 1 4.322 0.015 . 1 . . . . . 148 A HA . 51222 1 1274 . 1 . 1 148 148 ALA HB1 H 1 1.436 0.011 . 1 . . . . . 148 A HB . 51222 1 1275 . 1 . 1 148 148 ALA HB2 H 1 1.436 0.011 . 1 . . . . . 148 A HB . 51222 1 1276 . 1 . 1 148 148 ALA HB3 H 1 1.436 0.011 . 1 . . . . . 148 A HB . 51222 1 1277 . 1 . 1 148 148 ALA C C 13 176.656 0.000 . 1 . . . . . 148 A C . 51222 1 1278 . 1 . 1 148 148 ALA CA C 13 52.925 0.023 . 1 . . . . . 148 A CA . 51222 1 1279 . 1 . 1 148 148 ALA CB C 13 19.113 0.014 . 1 . . . . . 148 A CB . 51222 1 1280 . 1 . 1 148 148 ALA N N 15 126.918 0.033 . 1 . . . . . 148 A N . 51222 1 1281 . 1 . 1 149 149 LYS H H 1 7.792 0.007 . 1 . . . . . 149 K H . 51222 1 1282 . 1 . 1 149 149 LYS HA H 1 4.191 0.000 . 1 . . . . . 149 K HA . 51222 1 1283 . 1 . 1 149 149 LYS CA C 13 57.848 0.000 . 1 . . . . . 149 K CA . 51222 1 1284 . 1 . 1 149 149 LYS CB C 13 33.783 0.000 . 1 . . . . . 149 K CB . 51222 1 1285 . 1 . 1 149 149 LYS N N 15 125.802 0.057 . 1 . . . . . 149 K N . 51222 1 stop_ save_