data_25453 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25453 _Entry.Title ; 1H, 13C and 15N assignment of the C-terminal domain of human galectin 8 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-01-26 _Entry.Accession_date 2015-01-26 _Entry.Last_release_date 2015-08-13 _Entry.Original_release_date 2015-08-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.97 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 'Shang-Te Danny' Hsu . Danny . . 25453 2 'Chun-Hao Gerard' Liu . . . . 25453 3 'Chih-Ta Henry' Chien . . . . 25453 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25453 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 537 25453 '15N chemical shifts' 129 25453 '1H chemical shifts' 789 25453 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-02-11 2015-01-26 update BMRB 'update entry citation' 25453 1 . . 2015-08-13 2015-01-26 original author 'original release' 25453 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2YRO 'Solution structure of the C-terminal Gal-bind lectin protein from Human Galectin-8' 25453 PDB 3OJB 'Crystal structure of C-terminal domain of human galectin-8' 25453 PDB 3VKL 'Protease-resistant mutant form of human Galectin-8 in complex with two lactose molecules' 25453 PDB 4GXL 'The crystal structure of Galectin-8 C-CRD in complex with NDP52' 25453 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25453 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26126590 _Citation.Full_citation . _Citation.Title ; NMR assignments of the C-terminal domain of human galectin-8 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 2 _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 427 _Citation.Page_last 430 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Chun-Hao Gerard' Liu . . . . 25453 1 2 'Chih-Ta Henry' Chien . . . . 25453 1 3 Chun-Hung Lin . . . . 25453 1 4 'Shang-Te Danny' Hsu . . . . 25453 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'C-terminal domain' 25453 1 'Carbohydrate binding' 25453 1 Galectin-8 25453 1 NMR 25453 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25453 _Assembly.ID 1 _Assembly.Name 'Human galectin-8' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 15394.6 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Human galectin-8' 1 $G8C A . yes native no no . . . 25453 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2YRO . . 'solution NMR' . . . 25453 1 yes PDB 3OJB . . X-ray 3.01 . . 25453 1 yes PDB 3VKL . . X-ray 2.55 . . 25453 1 yes PDB 4GXL . . X-ray 2.02 . . 25453 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_G8C _Entity.Sf_category entity _Entity.Sf_framecode G8C _Entity.Entry_ID 25453 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name G8C _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 ; MGSSHHHHHHSSGLVPRGSH MRLPFAARLNTPMGPGRTVV VKGEVNANAKSFNVDLLAGK SKDIALHLNPRLNIKAFVRN SFLQESWGEEERNITSFPFS PGMYFEMIIYCDVREFKVAV NGVHSLEYKHRFKELSSIDT LEINGDIHLLEVRSW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1,M _Entity.Polymer_author_seq_details 'Residues 1-20 represent a His-tag' _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 155 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'C-terminal domain of human galectin-8' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 17590.0 _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 PDB 2YRO . 2YRO_A . . . . . . . . . . . . . . 25453 1 2 yes EMBL X91790.1 . 'Galectin-8 [Homo sapiens]' . . . . . . . . . . . . . . 25453 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'cell-matrix interaction, malignant transformation, and cell adhesion' 25453 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 -19 MET . 25453 1 2 -18 GLY . 25453 1 3 -17 SER . 25453 1 4 -16 SER . 25453 1 5 -15 HIS . 25453 1 6 -14 HIS . 25453 1 7 -13 HIS . 25453 1 8 -12 HIS . 25453 1 9 -11 HIS . 25453 1 10 -10 HIS . 25453 1 11 -9 SER . 25453 1 12 -8 SER . 25453 1 13 -7 GLY . 25453 1 14 -6 LEU . 25453 1 15 -5 VAL . 25453 1 16 -4 PRO . 25453 1 17 -3 ARG . 25453 1 18 -2 GLY . 25453 1 19 -1 SER . 25453 1 20 0 HIS . 25453 1 21 1 MET . 25453 1 22 2 ARG . 25453 1 23 3 LEU . 25453 1 24 4 PRO . 25453 1 25 5 PHE . 25453 1 26 6 ALA . 25453 1 27 7 ALA . 25453 1 28 8 ARG . 25453 1 29 9 LEU . 25453 1 30 10 ASN . 25453 1 31 11 THR . 25453 1 32 12 PRO . 25453 1 33 13 MET . 25453 1 34 14 GLY . 25453 1 35 15 PRO . 25453 1 36 16 GLY . 25453 1 37 17 ARG . 25453 1 38 18 THR . 25453 1 39 19 VAL . 25453 1 40 20 VAL . 25453 1 41 21 VAL . 25453 1 42 22 LYS . 25453 1 43 23 GLY . 25453 1 44 24 GLU . 25453 1 45 25 VAL . 25453 1 46 26 ASN . 25453 1 47 27 ALA . 25453 1 48 28 ASN . 25453 1 49 29 ALA . 25453 1 50 30 LYS . 25453 1 51 31 SER . 25453 1 52 32 PHE . 25453 1 53 33 ASN . 25453 1 54 34 VAL . 25453 1 55 35 ASP . 25453 1 56 36 LEU . 25453 1 57 37 LEU . 25453 1 58 38 ALA . 25453 1 59 39 GLY . 25453 1 60 40 LYS . 25453 1 61 41 SER . 25453 1 62 42 LYS . 25453 1 63 43 ASP . 25453 1 64 44 ILE . 25453 1 65 45 ALA . 25453 1 66 46 LEU . 25453 1 67 47 HIS . 25453 1 68 48 LEU . 25453 1 69 49 ASN . 25453 1 70 50 PRO . 25453 1 71 51 ARG . 25453 1 72 52 LEU . 25453 1 73 53 ASN . 25453 1 74 54 ILE . 25453 1 75 55 LYS . 25453 1 76 56 ALA . 25453 1 77 57 PHE . 25453 1 78 58 VAL . 25453 1 79 59 ARG . 25453 1 80 60 ASN . 25453 1 81 61 SER . 25453 1 82 62 PHE . 25453 1 83 63 LEU . 25453 1 84 64 GLN . 25453 1 85 65 GLU . 25453 1 86 66 SER . 25453 1 87 67 TRP . 25453 1 88 68 GLY . 25453 1 89 69 GLU . 25453 1 90 70 GLU . 25453 1 91 71 GLU . 25453 1 92 72 ARG . 25453 1 93 73 ASN . 25453 1 94 74 ILE . 25453 1 95 75 THR . 25453 1 96 76 SER . 25453 1 97 77 PHE . 25453 1 98 78 PRO . 25453 1 99 79 PHE . 25453 1 100 80 SER . 25453 1 101 81 PRO . 25453 1 102 82 GLY . 25453 1 103 83 MET . 25453 1 104 84 TYR . 25453 1 105 85 PHE . 25453 1 106 86 GLU . 25453 1 107 87 MET . 25453 1 108 88 ILE . 25453 1 109 89 ILE . 25453 1 110 90 TYR . 25453 1 111 91 CYS . 25453 1 112 92 ASP . 25453 1 113 93 VAL . 25453 1 114 94 ARG . 25453 1 115 95 GLU . 25453 1 116 96 PHE . 25453 1 117 97 LYS . 25453 1 118 98 VAL . 25453 1 119 99 ALA . 25453 1 120 100 VAL . 25453 1 121 101 ASN . 25453 1 122 102 GLY . 25453 1 123 103 VAL . 25453 1 124 104 HIS . 25453 1 125 105 SER . 25453 1 126 106 LEU . 25453 1 127 107 GLU . 25453 1 128 108 TYR . 25453 1 129 109 LYS . 25453 1 130 110 HIS . 25453 1 131 111 ARG . 25453 1 132 112 PHE . 25453 1 133 113 LYS . 25453 1 134 114 GLU . 25453 1 135 115 LEU . 25453 1 136 116 SER . 25453 1 137 117 SER . 25453 1 138 118 ILE . 25453 1 139 119 ASP . 25453 1 140 120 THR . 25453 1 141 121 LEU . 25453 1 142 122 GLU . 25453 1 143 123 ILE . 25453 1 144 124 ASN . 25453 1 145 125 GLY . 25453 1 146 126 ASP . 25453 1 147 127 ILE . 25453 1 148 128 HIS . 25453 1 149 129 LEU . 25453 1 150 130 LEU . 25453 1 151 131 GLU . 25453 1 152 132 VAL . 25453 1 153 133 ARG . 25453 1 154 134 SER . 25453 1 155 135 TRP . 25453 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 25453 1 . GLY 2 2 25453 1 . SER 3 3 25453 1 . SER 4 4 25453 1 . HIS 5 5 25453 1 . HIS 6 6 25453 1 . HIS 7 7 25453 1 . HIS 8 8 25453 1 . HIS 9 9 25453 1 . HIS 10 10 25453 1 . SER 11 11 25453 1 . SER 12 12 25453 1 . GLY 13 13 25453 1 . LEU 14 14 25453 1 . VAL 15 15 25453 1 . PRO 16 16 25453 1 . ARG 17 17 25453 1 . GLY 18 18 25453 1 . SER 19 19 25453 1 . HIS 20 20 25453 1 . MET 21 21 25453 1 . ARG 22 22 25453 1 . LEU 23 23 25453 1 . PRO 24 24 25453 1 . PHE 25 25 25453 1 . ALA 26 26 25453 1 . ALA 27 27 25453 1 . ARG 28 28 25453 1 . LEU 29 29 25453 1 . ASN 30 30 25453 1 . THR 31 31 25453 1 . PRO 32 32 25453 1 . MET 33 33 25453 1 . GLY 34 34 25453 1 . PRO 35 35 25453 1 . GLY 36 36 25453 1 . ARG 37 37 25453 1 . THR 38 38 25453 1 . VAL 39 39 25453 1 . VAL 40 40 25453 1 . VAL 41 41 25453 1 . LYS 42 42 25453 1 . GLY 43 43 25453 1 . GLU 44 44 25453 1 . VAL 45 45 25453 1 . ASN 46 46 25453 1 . ALA 47 47 25453 1 . ASN 48 48 25453 1 . ALA 49 49 25453 1 . LYS 50 50 25453 1 . SER 51 51 25453 1 . PHE 52 52 25453 1 . ASN 53 53 25453 1 . VAL 54 54 25453 1 . ASP 55 55 25453 1 . LEU 56 56 25453 1 . LEU 57 57 25453 1 . ALA 58 58 25453 1 . GLY 59 59 25453 1 . LYS 60 60 25453 1 . SER 61 61 25453 1 . LYS 62 62 25453 1 . ASP 63 63 25453 1 . ILE 64 64 25453 1 . ALA 65 65 25453 1 . LEU 66 66 25453 1 . HIS 67 67 25453 1 . LEU 68 68 25453 1 . ASN 69 69 25453 1 . PRO 70 70 25453 1 . ARG 71 71 25453 1 . LEU 72 72 25453 1 . ASN 73 73 25453 1 . ILE 74 74 25453 1 . LYS 75 75 25453 1 . ALA 76 76 25453 1 . PHE 77 77 25453 1 . VAL 78 78 25453 1 . ARG 79 79 25453 1 . ASN 80 80 25453 1 . SER 81 81 25453 1 . PHE 82 82 25453 1 . LEU 83 83 25453 1 . GLN 84 84 25453 1 . GLU 85 85 25453 1 . SER 86 86 25453 1 . TRP 87 87 25453 1 . GLY 88 88 25453 1 . GLU 89 89 25453 1 . GLU 90 90 25453 1 . GLU 91 91 25453 1 . ARG 92 92 25453 1 . ASN 93 93 25453 1 . ILE 94 94 25453 1 . THR 95 95 25453 1 . SER 96 96 25453 1 . PHE 97 97 25453 1 . PRO 98 98 25453 1 . PHE 99 99 25453 1 . SER 100 100 25453 1 . PRO 101 101 25453 1 . GLY 102 102 25453 1 . MET 103 103 25453 1 . TYR 104 104 25453 1 . PHE 105 105 25453 1 . GLU 106 106 25453 1 . MET 107 107 25453 1 . ILE 108 108 25453 1 . ILE 109 109 25453 1 . TYR 110 110 25453 1 . CYS 111 111 25453 1 . ASP 112 112 25453 1 . VAL 113 113 25453 1 . ARG 114 114 25453 1 . GLU 115 115 25453 1 . PHE 116 116 25453 1 . LYS 117 117 25453 1 . VAL 118 118 25453 1 . ALA 119 119 25453 1 . VAL 120 120 25453 1 . ASN 121 121 25453 1 . GLY 122 122 25453 1 . VAL 123 123 25453 1 . HIS 124 124 25453 1 . SER 125 125 25453 1 . LEU 126 126 25453 1 . GLU 127 127 25453 1 . TYR 128 128 25453 1 . LYS 129 129 25453 1 . HIS 130 130 25453 1 . ARG 131 131 25453 1 . PHE 132 132 25453 1 . LYS 133 133 25453 1 . GLU 134 134 25453 1 . LEU 135 135 25453 1 . SER 136 136 25453 1 . SER 137 137 25453 1 . ILE 138 138 25453 1 . ASP 139 139 25453 1 . THR 140 140 25453 1 . LEU 141 141 25453 1 . GLU 142 142 25453 1 . ILE 143 143 25453 1 . ASN 144 144 25453 1 . GLY 145 145 25453 1 . ASP 146 146 25453 1 . ILE 147 147 25453 1 . HIS 148 148 25453 1 . LEU 149 149 25453 1 . LEU 150 150 25453 1 . GLU 151 151 25453 1 . VAL 152 152 25453 1 . ARG 153 153 25453 1 . SER 154 154 25453 1 . TRP 155 155 25453 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25453 _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 $G8C . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25453 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 25453 _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 $G8C . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . pET15b . . . 25453 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25453 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 G8C '[U-98% 13C; U-98% 15N]' . . 1 $G8C . . 100 . . uM 20 . . . 25453 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25453 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25453 1 4 'phosphate buffer' 'natural abundance' . . . . . . 0.01 . . M . . . . 25453 1 5 'potassium chloride' 'natural abundance' . . . . . . 0.0027 . . M . . . . 25453 1 6 'sodium chloride' 'natural abundance' . . . . . . 0.137 . . M . . . . 25453 1 7 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 25453 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25453 _Sample_condition_list.ID 1 _Sample_condition_list.Details '0.01 M phosphate buffer, 0.0027 M potassium chloride and 0.137 M sodium chloride, pH 7.4, 298K, 0.02% NaN3' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1715 . M 25453 1 pH 7.4 . pH 25453 1 pressure 1 . atm 25453 1 temperature 298 . K 25453 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25453 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard 'University of California, San Francisco' . 25453 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25453 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25453 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25453 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25453 2 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 25453 _Software.ID 3 _Software.Name PINE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 25453 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25453 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25453 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25453 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25453 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 850 . . . 25453 1 2 spectrometer_2 Bruker Avance . 600 . . . 25453 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25453 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25453 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25453 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25453 1 4 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25453 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25453 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25453 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25453 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25453 1 9 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25453 1 10 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25453 1 11 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25453 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25453 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.753 internal indirect 0.251449530 . . . . . . . . . 25453 1 H 1 water protons . . . . ppm 4.753 internal direct 1 . . . . . . . . . 25453 1 N 15 water protons . . . . ppm 4.753 internal indirect 0.101329118 . . . . . . . . . 25453 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25453 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25453 1 2 '3D HNCACB' . . . 25453 1 3 '3D CBCA(CO)NH' . . . 25453 1 4 '3D H(CCO)NH' . . . 25453 1 5 '3D HBHA(CO)NH' . . . 25453 1 6 '3D HNCO' . . . 25453 1 7 '2D 1H-13C HSQC' . . . 25453 1 8 '3D HCCH-TOCSY' . . . 25453 1 9 '3D C(CO)NH' . . . 25453 1 10 '2D 1H-13C HSQC aromatic' . . . 25453 1 11 '3D HCACO' . . . 25453 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 21 21 MET H H 1 8.377 0.003 3 1 . . . . 1 M H . 25453 1 2 . 1 1 21 21 MET HA H 1 4.481 0.006 3 1 . . . . 1 M HA . 25453 1 3 . 1 1 21 21 MET HB2 H 1 2.316 0.005 3 2 . . . . 1 M HB2 . 25453 1 4 . 1 1 21 21 MET HB3 H 1 1.784 0.000 1 2 . . . . 1 M HB3 . 25453 1 5 . 1 1 21 21 MET HG2 H 1 1.796 0.000 1 2 . . . . 1 M HG2 . 25453 1 6 . 1 1 21 21 MET HG3 H 1 1.979 0.000 1 2 . . . . 1 M HG3 . 25453 1 7 . 1 1 21 21 MET C C 13 175.101 0.000 1 1 . . . . 1 M C . 25453 1 8 . 1 1 21 21 MET CA C 13 55.184 0.176 4 1 . . . . 1 M CA . 25453 1 9 . 1 1 21 21 MET CB C 13 32.204 0.691 5 1 . . . . 1 M CB . 25453 1 10 . 1 1 21 21 MET N N 15 120.472 0.022 3 1 . . . . 1 M N . 25453 1 11 . 1 1 22 22 ARG H H 1 8.140 0.007 19 1 . . . . 2 R H . 25453 1 12 . 1 1 22 22 ARG HA H 1 4.319 0.008 3 1 . . . . 2 R HA . 25453 1 13 . 1 1 22 22 ARG HB2 H 1 1.852 0.008 3 2 . . . . 2 R HB2 . 25453 1 14 . 1 1 22 22 ARG HB3 H 1 1.818 0.000 1 2 . . . . 2 R HB3 . 25453 1 15 . 1 1 22 22 ARG HG2 H 1 1.701 0.016 2 2 . . . . 2 R HG2 . 25453 1 16 . 1 1 22 22 ARG HD2 H 1 3.234 0.000 1 2 . . . . 2 R HD2 . 25453 1 17 . 1 1 22 22 ARG HD3 H 1 3.220 0.014 2 2 . . . . 2 R HD3 . 25453 1 18 . 1 1 22 22 ARG C C 13 174.762 0.009 2 1 . . . . 2 R C . 25453 1 19 . 1 1 22 22 ARG CA C 13 56.356 0.061 6 1 . . . . 2 R CA . 25453 1 20 . 1 1 22 22 ARG CB C 13 31.303 0.033 6 1 . . . . 2 R CB . 25453 1 21 . 1 1 22 22 ARG CG C 13 27.323 0.031 3 1 . . . . 2 R CG . 25453 1 22 . 1 1 22 22 ARG CD C 13 43.395 0.042 2 1 . . . . 2 R CD . 25453 1 23 . 1 1 22 22 ARG N N 15 121.922 0.085 19 1 . . . . 2 R N . 25453 1 24 . 1 1 23 23 LEU H H 1 8.251 0.007 25 1 . . . . 3 L H . 25453 1 25 . 1 1 23 23 LEU HA H 1 4.445 0.000 1 1 . . . . 3 L HA . 25453 1 26 . 1 1 23 23 LEU HB2 H 1 1.803 0.212 2 2 . . . . 3 L HB2 . 25453 1 27 . 1 1 23 23 LEU HB3 H 1 1.543 0.020 2 2 . . . . 3 L HB3 . 25453 1 28 . 1 1 23 23 LEU HD11 H 1 0.833 0.000 1 2 . . . . 3 L HD1 . 25453 1 29 . 1 1 23 23 LEU HD12 H 1 0.833 0.000 1 2 . . . . 3 L HD1 . 25453 1 30 . 1 1 23 23 LEU HD13 H 1 0.833 0.000 1 2 . . . . 3 L HD1 . 25453 1 31 . 1 1 23 23 LEU C C 13 174.528 0.000 1 1 . . . . 3 L C . 25453 1 32 . 1 1 23 23 LEU CA C 13 52.438 0.000 1 1 . . . . 3 L CA . 25453 1 33 . 1 1 23 23 LEU CB C 13 42.861 0.653 3 1 . . . . 3 L CB . 25453 1 34 . 1 1 23 23 LEU CD1 C 13 25.128 0.000 1 2 . . . . 3 L CD1 . 25453 1 35 . 1 1 23 23 LEU N N 15 121.354 0.067 25 1 . . . . 3 L N . 25453 1 36 . 1 1 24 24 PRO HA H 1 4.584 0.011 3 1 . . . . 4 P HA . 25453 1 37 . 1 1 24 24 PRO HB2 H 1 2.433 0.015 3 2 . . . . 4 P HB2 . 25453 1 38 . 1 1 24 24 PRO HB3 H 1 2.145 0.016 2 2 . . . . 4 P HB3 . 25453 1 39 . 1 1 24 24 PRO HG2 H 1 1.964 0.000 1 2 . . . . 4 P HG2 . 25453 1 40 . 1 1 24 24 PRO HG3 H 1 1.972 0.000 1 2 . . . . 4 P HG3 . 25453 1 41 . 1 1 24 24 PRO C C 13 175.102 0.064 2 1 . . . . 4 P C . 25453 1 42 . 1 1 24 24 PRO CA C 13 62.966 0.069 4 1 . . . . 4 P CA . 25453 1 43 . 1 1 24 24 PRO CB C 13 34.433 0.015 5 1 . . . . 4 P CB . 25453 1 44 . 1 1 24 24 PRO CG C 13 25.234 0.033 2 1 . . . . 4 P CG . 25453 1 45 . 1 1 24 24 PRO CD C 13 50.890 0.000 1 1 . . . . 4 P CD . 25453 1 46 . 1 1 25 25 PHE H H 1 9.106 0.006 23 1 . . . . 5 F H . 25453 1 47 . 1 1 25 25 PHE HA H 1 4.955 0.009 2 1 . . . . 5 F HA . 25453 1 48 . 1 1 25 25 PHE HB2 H 1 3.184 0.010 5 2 . . . . 5 F HB2 . 25453 1 49 . 1 1 25 25 PHE HB3 H 1 2.902 0.004 3 2 . . . . 5 F HB3 . 25453 1 50 . 1 1 25 25 PHE C C 13 173.868 0.036 3 1 . . . . 5 F C . 25453 1 51 . 1 1 25 25 PHE CA C 13 42.169 23.538 7 1 . . . . 5 F CA . 25453 1 52 . 1 1 25 25 PHE CB C 13 42.506 0.076 6 1 . . . . 5 F CB . 25453 1 53 . 1 1 25 25 PHE N N 15 125.899 0.032 23 1 . . . . 5 F N . 25453 1 54 . 1 1 26 26 ALA H H 1 7.855 0.008 20 1 . . . . 6 A H . 25453 1 55 . 1 1 26 26 ALA HA H 1 5.291 0.009 3 1 . . . . 6 A HA . 25453 1 56 . 1 1 26 26 ALA HB1 H 1 1.203 0.018 4 1 . . . . 6 A HB . 25453 1 57 . 1 1 26 26 ALA HB2 H 1 1.203 0.018 4 1 . . . . 6 A HB . 25453 1 58 . 1 1 26 26 ALA HB3 H 1 1.203 0.018 4 1 . . . . 6 A HB . 25453 1 59 . 1 1 26 26 ALA C C 13 175.389 0.052 2 1 . . . . 6 A C . 25453 1 60 . 1 1 26 26 ALA CA C 13 41.722 18.221 5 1 . . . . 6 A CA . 25453 1 61 . 1 1 26 26 ALA CB C 13 22.097 0.037 5 1 . . . . 6 A CB . 25453 1 62 . 1 1 26 26 ALA N N 15 131.071 0.087 20 1 . . . . 6 A N . 25453 1 63 . 1 1 27 27 ALA H H 1 8.877 0.010 15 1 . . . . 7 A H . 25453 1 64 . 1 1 27 27 ALA HA H 1 4.509 0.009 4 1 . . . . 7 A HA . 25453 1 65 . 1 1 27 27 ALA HB1 H 1 1.167 0.009 3 1 . . . . 7 A HB . 25453 1 66 . 1 1 27 27 ALA HB2 H 1 1.167 0.009 3 1 . . . . 7 A HB . 25453 1 67 . 1 1 27 27 ALA HB3 H 1 1.167 0.009 3 1 . . . . 7 A HB . 25453 1 68 . 1 1 27 27 ALA C C 13 175.315 0.019 3 1 . . . . 7 A C . 25453 1 69 . 1 1 27 27 ALA CA C 13 51.153 0.031 5 1 . . . . 7 A CA . 25453 1 70 . 1 1 27 27 ALA CB C 13 23.972 0.023 5 1 . . . . 7 A CB . 25453 1 71 . 1 1 27 27 ALA N N 15 122.019 0.052 15 1 . . . . 7 A N . 25453 1 72 . 1 1 28 28 ARG H H 1 8.182 0.007 18 1 . . . . 8 R H . 25453 1 73 . 1 1 28 28 ARG HA H 1 4.867 0.009 4 1 . . . . 8 R HA . 25453 1 74 . 1 1 28 28 ARG HB2 H 1 1.772 0.042 2 2 . . . . 8 R HB2 . 25453 1 75 . 1 1 28 28 ARG HB3 H 1 1.694 0.007 2 2 . . . . 8 R HB3 . 25453 1 76 . 1 1 28 28 ARG HG2 H 1 2.145 0.000 1 2 . . . . 8 R HG2 . 25453 1 77 . 1 1 28 28 ARG HG3 H 1 2.305 0.000 1 2 . . . . 8 R HG3 . 25453 1 78 . 1 1 28 28 ARG HD2 H 1 3.209 0.000 1 2 . . . . 8 R HD2 . 25453 1 79 . 1 1 28 28 ARG HD3 H 1 2.650 0.000 1 2 . . . . 8 R HD3 . 25453 1 80 . 1 1 28 28 ARG C C 13 177.097 0.060 3 1 . . . . 8 R C . 25453 1 81 . 1 1 28 28 ARG CA C 13 54.829 0.056 5 1 . . . . 8 R CA . 25453 1 82 . 1 1 28 28 ARG CB C 13 30.788 0.019 5 1 . . . . 8 R CB . 25453 1 83 . 1 1 28 28 ARG CG C 13 27.218 0.000 1 1 . . . . 8 R CG . 25453 1 84 . 1 1 28 28 ARG CD C 13 43.020 0.000 1 1 . . . . 8 R CD . 25453 1 85 . 1 1 28 28 ARG N N 15 121.060 0.035 18 1 . . . . 8 R N . 25453 1 86 . 1 1 29 29 LEU H H 1 8.621 0.007 24 1 . . . . 9 L H . 25453 1 87 . 1 1 29 29 LEU HA H 1 4.245 0.000 1 1 . . . . 9 L HA . 25453 1 88 . 1 1 29 29 LEU HB2 H 1 1.768 0.000 1 2 . . . . 9 L HB2 . 25453 1 89 . 1 1 29 29 LEU HB3 H 1 1.554 0.000 1 2 . . . . 9 L HB3 . 25453 1 90 . 1 1 29 29 LEU HD11 H 1 0.826 0.000 1 2 . . . . 9 L HD1 . 25453 1 91 . 1 1 29 29 LEU HD12 H 1 0.826 0.000 1 2 . . . . 9 L HD1 . 25453 1 92 . 1 1 29 29 LEU HD13 H 1 0.826 0.000 1 2 . . . . 9 L HD1 . 25453 1 93 . 1 1 29 29 LEU CA C 13 55.293 0.000 1 1 . . . . 9 L CA . 25453 1 94 . 1 1 29 29 LEU CB C 13 42.343 0.000 1 1 . . . . 9 L CB . 25453 1 95 . 1 1 29 29 LEU CD1 C 13 22.860 0.000 1 2 . . . . 9 L CD1 . 25453 1 96 . 1 1 29 29 LEU N N 15 125.850 0.039 24 1 . . . . 9 L N . 25453 1 97 . 1 1 30 30 ASN HA H 1 4.429 0.004 2 1 . . . . 10 N HA . 25453 1 98 . 1 1 30 30 ASN HB2 H 1 2.843 0.004 2 2 . . . . 10 N HB2 . 25453 1 99 . 1 1 30 30 ASN HB3 H 1 2.698 0.000 1 2 . . . . 10 N HB3 . 25453 1 100 . 1 1 30 30 ASN C C 13 175.269 0.055 2 1 . . . . 10 N C . 25453 1 101 . 1 1 30 30 ASN CA C 13 55.639 0.113 3 1 . . . . 10 N CA . 25453 1 102 . 1 1 30 30 ASN CB C 13 38.474 0.017 3 1 . . . . 10 N CB . 25453 1 103 . 1 1 31 31 THR H H 1 7.444 0.008 19 1 . . . . 11 T H . 25453 1 104 . 1 1 31 31 THR HA H 1 4.724 0.000 1 1 . . . . 11 T HA . 25453 1 105 . 1 1 31 31 THR HB H 1 3.970 0.003 2 1 . . . . 11 T HB . 25453 1 106 . 1 1 31 31 THR C C 13 173.120 1.684 2 1 . . . . 11 T C . 25453 1 107 . 1 1 31 31 THR CA C 13 58.617 0.000 1 1 . . . . 11 T CA . 25453 1 108 . 1 1 31 31 THR CB C 13 70.812 0.036 2 1 . . . . 11 T CB . 25453 1 109 . 1 1 31 31 THR N N 15 112.062 0.035 19 1 . . . . 11 T N . 25453 1 110 . 1 1 32 32 PRO HA H 1 4.544 0.009 3 1 . . . . 12 P HA . 25453 1 111 . 1 1 32 32 PRO HB2 H 1 1.974 0.016 2 2 . . . . 12 P HB2 . 25453 1 112 . 1 1 32 32 PRO HB3 H 1 2.354 0.010 2 2 . . . . 12 P HB3 . 25453 1 113 . 1 1 32 32 PRO HG3 H 1 2.022 0.000 1 2 . . . . 12 P HG3 . 25453 1 114 . 1 1 32 32 PRO C C 13 176.921 0.046 2 1 . . . . 12 P C . 25453 1 115 . 1 1 32 32 PRO CA C 13 62.706 0.040 4 1 . . . . 12 P CA . 25453 1 116 . 1 1 32 32 PRO CB C 13 32.919 0.017 3 1 . . . . 12 P CB . 25453 1 117 . 1 1 32 32 PRO CG C 13 27.602 0.024 2 1 . . . . 12 P CG . 25453 1 118 . 1 1 32 32 PRO CD C 13 50.854 0.000 1 1 . . . . 12 P CD . 25453 1 119 . 1 1 33 33 MET H H 1 8.133 0.006 21 1 . . . . 13 M H . 25453 1 120 . 1 1 33 33 MET HA H 1 4.351 0.008 4 1 . . . . 13 M HA . 25453 1 121 . 1 1 33 33 MET HB2 H 1 2.228 0.009 2 2 . . . . 13 M HB2 . 25453 1 122 . 1 1 33 33 MET HB3 H 1 2.406 0.000 1 2 . . . . 13 M HB3 . 25453 1 123 . 1 1 33 33 MET HG2 H 1 2.459 0.000 1 2 . . . . 13 M HG2 . 25453 1 124 . 1 1 33 33 MET HG3 H 1 2.583 0.000 1 2 . . . . 13 M HG3 . 25453 1 125 . 1 1 33 33 MET C C 13 173.032 0.020 3 1 . . . . 13 M C . 25453 1 126 . 1 1 33 33 MET CA C 13 54.737 0.065 5 1 . . . . 13 M CA . 25453 1 127 . 1 1 33 33 MET CB C 13 32.482 0.059 4 1 . . . . 13 M CB . 25453 1 128 . 1 1 33 33 MET CG C 13 33.806 0.000 1 1 . . . . 13 M CG . 25453 1 129 . 1 1 33 33 MET N N 15 119.134 0.029 21 1 . . . . 13 M N . 25453 1 130 . 1 1 34 34 GLY H H 1 6.654 0.006 19 1 . . . . 14 G H . 25453 1 131 . 1 1 34 34 GLY HA2 H 1 3.984 0.032 2 2 . . . . 14 G HA2 . 25453 1 132 . 1 1 34 34 GLY HA3 H 1 3.593 0.000 1 2 . . . . 14 G HA3 . 25453 1 133 . 1 1 34 34 GLY C C 13 168.903 0.000 1 1 . . . . 14 G C . 25453 1 134 . 1 1 34 34 GLY CA C 13 44.763 0.763 2 1 . . . . 14 G CA . 25453 1 135 . 1 1 34 34 GLY N N 15 104.844 0.037 19 1 . . . . 14 G N . 25453 1 136 . 1 1 35 35 PRO HA H 1 4.091 0.018 3 1 . . . . 15 P HA . 25453 1 137 . 1 1 35 35 PRO HB2 H 1 1.992 0.005 2 2 . . . . 15 P HB2 . 25453 1 138 . 1 1 35 35 PRO HB3 H 1 2.020 0.000 1 2 . . . . 15 P HB3 . 25453 1 139 . 1 1 35 35 PRO HG2 H 1 2.186 0.005 2 2 . . . . 15 P HG2 . 25453 1 140 . 1 1 35 35 PRO HG3 H 1 1.635 0.000 1 2 . . . . 15 P HG3 . 25453 1 141 . 1 1 35 35 PRO HD2 H 1 3.426 0.017 2 2 . . . . 15 P HD2 . 25453 1 142 . 1 1 35 35 PRO HD3 H 1 4.003 0.000 1 2 . . . . 15 P HD3 . 25453 1 143 . 1 1 35 35 PRO C C 13 177.768 0.044 2 1 . . . . 15 P C . 25453 1 144 . 1 1 35 35 PRO CA C 13 63.402 0.028 4 1 . . . . 15 P CA . 25453 1 145 . 1 1 35 35 PRO CB C 13 31.246 0.045 4 1 . . . . 15 P CB . 25453 1 146 . 1 1 35 35 PRO CG C 13 28.427 0.003 2 1 . . . . 15 P CG . 25453 1 147 . 1 1 35 35 PRO CD C 13 49.258 0.007 3 1 . . . . 15 P CD . 25453 1 148 . 1 1 36 36 GLY H H 1 9.022 0.006 22 1 . . . . 16 G H . 25453 1 149 . 1 1 36 36 GLY HA2 H 1 4.433 0.010 4 2 . . . . 16 G HA2 . 25453 1 150 . 1 1 36 36 GLY HA3 H 1 3.900 0.012 4 2 . . . . 16 G HA3 . 25453 1 151 . 1 1 36 36 GLY C C 13 174.825 0.065 2 1 . . . . 16 G C . 25453 1 152 . 1 1 36 36 GLY CA C 13 44.614 0.025 6 1 . . . . 16 G CA . 25453 1 153 . 1 1 36 36 GLY N N 15 113.011 0.051 22 1 . . . . 16 G N . 25453 1 154 . 1 1 37 37 ARG H H 1 7.662 0.008 15 1 . . . . 17 R H . 25453 1 155 . 1 1 37 37 ARG HA H 1 4.663 0.014 4 1 . . . . 17 R HA . 25453 1 156 . 1 1 37 37 ARG HB2 H 1 2.199 0.010 3 2 . . . . 17 R HB2 . 25453 1 157 . 1 1 37 37 ARG HB3 H 1 1.802 0.000 1 2 . . . . 17 R HB3 . 25453 1 158 . 1 1 37 37 ARG HG2 H 1 1.503 0.000 1 2 . . . . 17 R HG2 . 25453 1 159 . 1 1 37 37 ARG HG3 H 1 1.827 0.000 1 2 . . . . 17 R HG3 . 25453 1 160 . 1 1 37 37 ARG C C 13 174.608 0.026 3 1 . . . . 17 R C . 25453 1 161 . 1 1 37 37 ARG CA C 13 55.198 0.114 5 1 . . . . 17 R CA . 25453 1 162 . 1 1 37 37 ARG CB C 13 31.262 0.005 4 1 . . . . 17 R CB . 25453 1 163 . 1 1 37 37 ARG CG C 13 27.192 0.000 1 1 . . . . 17 R CG . 25453 1 164 . 1 1 37 37 ARG CD C 13 42.895 0.000 1 1 . . . . 17 R CD . 25453 1 165 . 1 1 37 37 ARG N N 15 121.883 0.037 15 1 . . . . 17 R N . 25453 1 166 . 1 1 38 38 THR H H 1 8.556 0.006 21 1 . . . . 18 T H . 25453 1 167 . 1 1 38 38 THR HA H 1 5.047 0.006 3 1 . . . . 18 T HA . 25453 1 168 . 1 1 38 38 THR HB H 1 3.081 0.863 2 1 . . . . 18 T HB . 25453 1 169 . 1 1 38 38 THR HG21 H 1 0.706 0.000 1 1 . . . . 18 T HG2 . 25453 1 170 . 1 1 38 38 THR HG22 H 1 0.706 0.000 1 1 . . . . 18 T HG2 . 25453 1 171 . 1 1 38 38 THR HG23 H 1 0.706 0.000 1 1 . . . . 18 T HG2 . 25453 1 172 . 1 1 38 38 THR C C 13 173.046 0.045 2 1 . . . . 18 T C . 25453 1 173 . 1 1 38 38 THR CA C 13 62.090 0.049 6 1 . . . . 18 T CA . 25453 1 174 . 1 1 38 38 THR CB C 13 71.225 0.205 6 1 . . . . 18 T CB . 25453 1 175 . 1 1 38 38 THR CG2 C 13 21.408 0.000 1 1 . . . . 18 T CG2 . 25453 1 176 . 1 1 38 38 THR N N 15 117.425 0.035 21 1 . . . . 18 T N . 25453 1 177 . 1 1 39 39 VAL H H 1 9.043 0.007 12 1 . . . . 19 V H . 25453 1 178 . 1 1 39 39 VAL HA H 1 4.654 0.015 4 1 . . . . 19 V HA . 25453 1 179 . 1 1 39 39 VAL HB H 1 1.903 0.010 2 1 . . . . 19 V HB . 25453 1 180 . 1 1 39 39 VAL HG21 H 1 0.898 0.000 1 2 . . . . 19 V HG2 . 25453 1 181 . 1 1 39 39 VAL HG22 H 1 0.898 0.000 1 2 . . . . 19 V HG2 . 25453 1 182 . 1 1 39 39 VAL HG23 H 1 0.898 0.000 1 2 . . . . 19 V HG2 . 25453 1 183 . 1 1 39 39 VAL C C 13 173.552 0.040 2 1 . . . . 19 V C . 25453 1 184 . 1 1 39 39 VAL CA C 13 61.133 0.061 4 1 . . . . 19 V CA . 25453 1 185 . 1 1 39 39 VAL CB C 13 35.537 0.078 2 1 . . . . 19 V CB . 25453 1 186 . 1 1 39 39 VAL CG2 C 13 21.703 0.000 1 2 . . . . 19 V CG2 . 25453 1 187 . 1 1 39 39 VAL N N 15 125.367 0.043 12 1 . . . . 19 V N . 25453 1 188 . 1 1 40 40 VAL H H 1 9.290 0.005 16 1 . . . . 20 V H . 25453 1 189 . 1 1 40 40 VAL HA H 1 5.150 0.009 4 1 . . . . 20 V HA . 25453 1 190 . 1 1 40 40 VAL HB H 1 1.932 0.010 2 1 . . . . 20 V HB . 25453 1 191 . 1 1 40 40 VAL HG11 H 1 0.979 0.000 1 2 . . . . 20 V HG1 . 25453 1 192 . 1 1 40 40 VAL HG12 H 1 0.979 0.000 1 2 . . . . 20 V HG1 . 25453 1 193 . 1 1 40 40 VAL HG13 H 1 0.979 0.000 1 2 . . . . 20 V HG1 . 25453 1 194 . 1 1 40 40 VAL HG21 H 1 0.990 0.000 1 2 . . . . 20 V HG2 . 25453 1 195 . 1 1 40 40 VAL HG22 H 1 0.990 0.000 1 2 . . . . 20 V HG2 . 25453 1 196 . 1 1 40 40 VAL HG23 H 1 0.990 0.000 1 2 . . . . 20 V HG2 . 25453 1 197 . 1 1 40 40 VAL C C 13 174.081 0.039 2 1 . . . . 20 V C . 25453 1 198 . 1 1 40 40 VAL CA C 13 60.537 0.090 4 1 . . . . 20 V CA . 25453 1 199 . 1 1 40 40 VAL CB C 13 35.182 0.063 3 1 . . . . 20 V CB . 25453 1 200 . 1 1 40 40 VAL CG2 C 13 22.712 0.030 2 2 . . . . 20 V CG2 . 25453 1 201 . 1 1 40 40 VAL N N 15 126.513 0.027 16 1 . . . . 20 V N . 25453 1 202 . 1 1 41 41 VAL H H 1 9.026 0.010 16 1 . . . . 21 V H . 25453 1 203 . 1 1 41 41 VAL HA H 1 4.534 0.009 4 1 . . . . 21 V HA . 25453 1 204 . 1 1 41 41 VAL HB H 1 2.048 0.008 4 1 . . . . 21 V HB . 25453 1 205 . 1 1 41 41 VAL HG11 H 1 0.950 0.000 1 2 . . . . 21 V HG1 . 25453 1 206 . 1 1 41 41 VAL HG12 H 1 0.950 0.000 1 2 . . . . 21 V HG1 . 25453 1 207 . 1 1 41 41 VAL HG13 H 1 0.950 0.000 1 2 . . . . 21 V HG1 . 25453 1 208 . 1 1 41 41 VAL HG21 H 1 0.778 0.017 3 2 . . . . 21 V HG2 . 25453 1 209 . 1 1 41 41 VAL HG22 H 1 0.778 0.017 3 2 . . . . 21 V HG2 . 25453 1 210 . 1 1 41 41 VAL HG23 H 1 0.778 0.017 3 2 . . . . 21 V HG2 . 25453 1 211 . 1 1 41 41 VAL C C 13 174.199 0.037 3 1 . . . . 21 V C . 25453 1 212 . 1 1 41 41 VAL CA C 13 61.139 0.056 5 1 . . . . 21 V CA . 25453 1 213 . 1 1 41 41 VAL CB C 13 35.382 0.069 4 1 . . . . 21 V CB . 25453 1 214 . 1 1 41 41 VAL CG2 C 13 21.084 0.002 2 2 . . . . 21 V CG2 . 25453 1 215 . 1 1 41 41 VAL N N 15 125.472 0.038 16 1 . . . . 21 V N . 25453 1 216 . 1 1 42 42 LYS H H 1 8.874 0.033 21 1 . . . . 22 K H . 25453 1 217 . 1 1 42 42 LYS HA H 1 5.056 0.007 4 1 . . . . 22 K HA . 25453 1 218 . 1 1 42 42 LYS HB2 H 1 1.782 0.016 2 2 . . . . 22 K HB2 . 25453 1 219 . 1 1 42 42 LYS HB3 H 1 1.593 0.000 1 2 . . . . 22 K HB3 . 25453 1 220 . 1 1 42 42 LYS HG2 H 1 1.175 0.000 1 2 . . . . 22 K HG2 . 25453 1 221 . 1 1 42 42 LYS HG3 H 1 1.258 0.030 2 2 . . . . 22 K HG3 . 25453 1 222 . 1 1 42 42 LYS C C 13 175.798 0.038 3 1 . . . . 22 K C . 25453 1 223 . 1 1 42 42 LYS CA C 13 53.641 0.042 5 1 . . . . 22 K CA . 25453 1 224 . 1 1 42 42 LYS CB C 13 34.958 0.046 4 1 . . . . 22 K CB . 25453 1 225 . 1 1 42 42 LYS CG C 13 25.956 0.025 2 1 . . . . 22 K CG . 25453 1 226 . 1 1 42 42 LYS CD C 13 29.339 0.000 1 1 . . . . 22 K CD . 25453 1 227 . 1 1 42 42 LYS CE C 13 42.090 0.000 1 1 . . . . 22 K CE . 25453 1 228 . 1 1 42 42 LYS N N 15 125.250 0.063 21 1 . . . . 22 K N . 25453 1 229 . 1 1 43 43 GLY H H 1 7.552 0.007 23 1 . . . . 23 G H . 25453 1 230 . 1 1 43 43 GLY HA2 H 1 4.119 0.009 3 2 . . . . 23 G HA2 . 25453 1 231 . 1 1 43 43 GLY HA3 H 1 3.227 0.012 3 2 . . . . 23 G HA3 . 25453 1 232 . 1 1 43 43 GLY C C 13 168.574 0.032 2 1 . . . . 23 G C . 25453 1 233 . 1 1 43 43 GLY CA C 13 45.770 0.021 6 1 . . . . 23 G CA . 25453 1 234 . 1 1 43 43 GLY N N 15 109.764 0.063 23 1 . . . . 23 G N . 25453 1 235 . 1 1 44 44 GLU H H 1 8.672 0.010 9 1 . . . . 24 E H . 25453 1 236 . 1 1 44 44 GLU HA H 1 5.062 0.011 3 1 . . . . 24 E HA . 25453 1 237 . 1 1 44 44 GLU HB2 H 1 1.842 0.010 3 2 . . . . 24 E HB2 . 25453 1 238 . 1 1 44 44 GLU HG3 H 1 2.048 0.008 2 2 . . . . 24 E HG3 . 25453 1 239 . 1 1 44 44 GLU C C 13 176.205 0.000 1 1 . . . . 24 E C . 25453 1 240 . 1 1 44 44 GLU CA C 13 54.133 0.026 5 1 . . . . 24 E CA . 25453 1 241 . 1 1 44 44 GLU CB C 13 33.642 0.016 5 1 . . . . 24 E CB . 25453 1 242 . 1 1 44 44 GLU CG C 13 36.776 0.020 2 1 . . . . 24 E CG . 25453 1 243 . 1 1 44 44 GLU N N 15 116.871 0.033 9 1 . . . . 24 E N . 25453 1 244 . 1 1 45 45 VAL H H 1 8.582 0.006 19 1 . . . . 25 V H . 25453 1 245 . 1 1 45 45 VAL HA H 1 3.784 0.009 4 1 . . . . 25 V HA . 25453 1 246 . 1 1 45 45 VAL HB H 1 2.368 0.028 4 1 . . . . 25 V HB . 25453 1 247 . 1 1 45 45 VAL HG11 H 1 0.993 0.000 1 2 . . . . 25 V HG1 . 25453 1 248 . 1 1 45 45 VAL HG12 H 1 0.993 0.000 1 2 . . . . 25 V HG1 . 25453 1 249 . 1 1 45 45 VAL HG13 H 1 0.993 0.000 1 2 . . . . 25 V HG1 . 25453 1 250 . 1 1 45 45 VAL HG21 H 1 0.985 0.000 1 2 . . . . 25 V HG2 . 25453 1 251 . 1 1 45 45 VAL HG22 H 1 0.985 0.000 1 2 . . . . 25 V HG2 . 25453 1 252 . 1 1 45 45 VAL HG23 H 1 0.985 0.000 1 2 . . . . 25 V HG2 . 25453 1 253 . 1 1 45 45 VAL C C 13 176.581 0.097 3 1 . . . . 25 V C . 25453 1 254 . 1 1 45 45 VAL CA C 13 63.233 0.072 5 1 . . . . 25 V CA . 25453 1 255 . 1 1 45 45 VAL CB C 13 31.719 0.064 5 1 . . . . 25 V CB . 25453 1 256 . 1 1 45 45 VAL CG1 C 13 23.513 0.000 1 2 . . . . 25 V CG1 . 25453 1 257 . 1 1 45 45 VAL N N 15 125.601 0.038 19 1 . . . . 25 V N . 25453 1 258 . 1 1 46 46 ASN H H 1 8.322 0.012 21 1 . . . . 26 N H . 25453 1 259 . 1 1 46 46 ASN HA H 1 4.474 0.000 1 1 . . . . 26 N HA . 25453 1 260 . 1 1 46 46 ASN HB2 H 1 2.867 0.000 1 2 . . . . 26 N HB2 . 25453 1 261 . 1 1 46 46 ASN HD21 H 1 7.555 0.000 1 2 . . . . 26 N HD21 . 25453 1 262 . 1 1 46 46 ASN HD22 H 1 6.493 0.000 1 2 . . . . 26 N HD22 . 25453 1 263 . 1 1 46 46 ASN C C 13 177.132 0.000 1 1 . . . . 26 N C . 25453 1 264 . 1 1 46 46 ASN CA C 13 53.928 0.091 2 1 . . . . 26 N CA . 25453 1 265 . 1 1 46 46 ASN CB C 13 37.796 0.023 2 1 . . . . 26 N CB . 25453 1 266 . 1 1 46 46 ASN N N 15 128.190 0.053 21 1 . . . . 26 N N . 25453 1 267 . 1 1 46 46 ASN ND2 N 15 107.067 0.005 2 1 . . . . 26 N ND2 . 25453 1 268 . 1 1 47 47 ALA H H 1 8.782 0.006 7 1 . . . . 27 A H . 25453 1 269 . 1 1 47 47 ALA HA H 1 3.869 0.014 4 1 . . . . 27 A HA . 25453 1 270 . 1 1 47 47 ALA HB1 H 1 1.390 0.008 5 1 . . . . 27 A HB . 25453 1 271 . 1 1 47 47 ALA HB2 H 1 1.390 0.008 5 1 . . . . 27 A HB . 25453 1 272 . 1 1 47 47 ALA HB3 H 1 1.390 0.008 5 1 . . . . 27 A HB . 25453 1 273 . 1 1 47 47 ALA C C 13 177.550 0.000 1 1 . . . . 27 A C . 25453 1 274 . 1 1 47 47 ALA CA C 13 55.168 0.307 5 1 . . . . 27 A CA . 25453 1 275 . 1 1 47 47 ALA CB C 13 18.156 0.030 5 1 . . . . 27 A CB . 25453 1 276 . 1 1 47 47 ALA N N 15 123.714 0.095 7 1 . . . . 27 A N . 25453 1 277 . 1 1 48 48 ASN H H 1 8.122 0.014 17 1 . . . . 28 N H . 25453 1 278 . 1 1 48 48 ASN HA H 1 4.775 0.010 5 1 . . . . 28 N HA . 25453 1 279 . 1 1 48 48 ASN HB2 H 1 2.803 0.000 1 2 . . . . 28 N HB2 . 25453 1 280 . 1 1 48 48 ASN HB3 H 1 2.852 0.000 1 2 . . . . 28 N HB3 . 25453 1 281 . 1 1 48 48 ASN C C 13 175.144 0.033 2 1 . . . . 28 N C . 25453 1 282 . 1 1 48 48 ASN CA C 13 51.758 0.087 5 1 . . . . 28 N CA . 25453 1 283 . 1 1 48 48 ASN CB C 13 37.663 0.018 4 1 . . . . 28 N CB . 25453 1 284 . 1 1 48 48 ASN N N 15 114.019 0.086 17 1 . . . . 28 N N . 25453 1 285 . 1 1 49 49 ALA H H 1 7.069 0.007 18 1 . . . . 29 A H . 25453 1 286 . 1 1 49 49 ALA HA H 1 4.027 0.008 4 1 . . . . 29 A HA . 25453 1 287 . 1 1 49 49 ALA HB1 H 1 1.495 0.008 4 1 . . . . 29 A HB . 25453 1 288 . 1 1 49 49 ALA HB2 H 1 1.495 0.008 4 1 . . . . 29 A HB . 25453 1 289 . 1 1 49 49 ALA HB3 H 1 1.495 0.008 4 1 . . . . 29 A HB . 25453 1 290 . 1 1 49 49 ALA C C 13 176.368 0.040 3 1 . . . . 29 A C . 25453 1 291 . 1 1 49 49 ALA CA C 13 53.631 0.017 5 1 . . . . 29 A CA . 25453 1 292 . 1 1 49 49 ALA CB C 13 23.944 0.030 5 1 . . . . 29 A CB . 25453 1 293 . 1 1 49 49 ALA N N 15 119.504 0.029 18 1 . . . . 29 A N . 25453 1 294 . 1 1 50 50 LYS H H 1 9.995 0.010 18 1 . . . . 30 K H . 25453 1 295 . 1 1 50 50 LYS HA H 1 4.464 0.009 3 1 . . . . 30 K HA . 25453 1 296 . 1 1 50 50 LYS HB2 H 1 1.847 0.013 3 2 . . . . 30 K HB2 . 25453 1 297 . 1 1 50 50 LYS HB3 H 1 1.874 0.000 1 2 . . . . 30 K HB3 . 25453 1 298 . 1 1 50 50 LYS HG2 H 1 1.361 0.013 2 2 . . . . 30 K HG2 . 25453 1 299 . 1 1 50 50 LYS HG3 H 1 1.244 0.000 1 2 . . . . 30 K HG3 . 25453 1 300 . 1 1 50 50 LYS HD2 H 1 1.544 0.020 2 2 . . . . 30 K HD2 . 25453 1 301 . 1 1 50 50 LYS HD3 H 1 1.624 0.000 1 2 . . . . 30 K HD3 . 25453 1 302 . 1 1 50 50 LYS HE2 H 1 3.035 0.000 1 2 . . . . 30 K HE2 . 25453 1 303 . 1 1 50 50 LYS C C 13 177.642 0.024 3 1 . . . . 30 K C . 25453 1 304 . 1 1 50 50 LYS CA C 13 58.308 0.052 3 1 . . . . 30 K CA . 25453 1 305 . 1 1 50 50 LYS CB C 13 34.474 0.024 5 1 . . . . 30 K CB . 25453 1 306 . 1 1 50 50 LYS CG C 13 25.177 0.078 3 1 . . . . 30 K CG . 25453 1 307 . 1 1 50 50 LYS CD C 13 28.915 0.102 4 1 . . . . 30 K CD . 25453 1 308 . 1 1 50 50 LYS CE C 13 42.134 0.000 1 1 . . . . 30 K CE . 25453 1 309 . 1 1 50 50 LYS N N 15 118.975 0.046 18 1 . . . . 30 K N . 25453 1 310 . 1 1 51 51 SER H H 1 8.283 0.006 27 1 . . . . 31 S H . 25453 1 311 . 1 1 51 51 SER HA H 1 5.130 0.016 5 1 . . . . 31 S HA . 25453 1 312 . 1 1 51 51 SER HB2 H 1 3.734 0.065 6 2 . . . . 31 S HB2 . 25453 1 313 . 1 1 51 51 SER HB3 H 1 3.885 0.011 3 2 . . . . 31 S HB3 . 25453 1 314 . 1 1 51 51 SER C C 13 172.870 0.011 3 1 . . . . 31 S C . 25453 1 315 . 1 1 51 51 SER CA C 13 57.995 0.036 4 1 . . . . 31 S CA . 25453 1 316 . 1 1 51 51 SER CB C 13 65.121 0.067 5 1 . . . . 31 S CB . 25453 1 317 . 1 1 51 51 SER N N 15 111.125 0.078 27 1 . . . . 31 S N . 25453 1 318 . 1 1 52 52 PHE H H 1 7.853 0.017 20 1 . . . . 32 F H . 25453 1 319 . 1 1 52 52 PHE HA H 1 5.128 0.005 2 1 . . . . 32 F HA . 25453 1 320 . 1 1 52 52 PHE HB2 H 1 2.968 0.003 2 2 . . . . 32 F HB2 . 25453 1 321 . 1 1 52 52 PHE HB3 H 1 3.410 0.014 2 2 . . . . 32 F HB3 . 25453 1 322 . 1 1 52 52 PHE HE1 H 1 6.464 0.002 2 3 . . . . 32 F HE1 . 25453 1 323 . 1 1 52 52 PHE C C 13 171.716 0.061 2 1 . . . . 32 F C . 25453 1 324 . 1 1 52 52 PHE CA C 13 57.139 0.065 5 1 . . . . 32 F CA . 25453 1 325 . 1 1 52 52 PHE CB C 13 40.912 0.028 4 1 . . . . 32 F CB . 25453 1 326 . 1 1 52 52 PHE CE1 C 13 132.854 0.000 1 3 . . . . 32 F CE1 . 25453 1 327 . 1 1 52 52 PHE N N 15 115.672 0.034 20 1 . . . . 32 F N . 25453 1 328 . 1 1 53 53 ASN H H 1 9.214 0.020 15 1 . . . . 33 N H . 25453 1 329 . 1 1 53 53 ASN HA H 1 5.676 0.011 4 1 . . . . 33 N HA . 25453 1 330 . 1 1 53 53 ASN HB2 H 1 2.454 0.009 3 2 . . . . 33 N HB2 . 25453 1 331 . 1 1 53 53 ASN HB3 H 1 2.269 0.003 3 2 . . . . 33 N HB3 . 25453 1 332 . 1 1 53 53 ASN C C 13 172.308 0.000 1 1 . . . . 33 N C . 25453 1 333 . 1 1 53 53 ASN CA C 13 53.057 0.027 5 1 . . . . 33 N CA . 25453 1 334 . 1 1 53 53 ASN CB C 13 42.614 0.077 4 1 . . . . 33 N CB . 25453 1 335 . 1 1 53 53 ASN N N 15 116.094 0.032 15 1 . . . . 33 N N . 25453 1 336 . 1 1 54 54 VAL H H 1 8.585 0.010 18 1 . . . . 34 V H . 25453 1 337 . 1 1 54 54 VAL HA H 1 4.586 0.006 4 1 . . . . 34 V HA . 25453 1 338 . 1 1 54 54 VAL HB H 1 1.915 0.011 3 1 . . . . 34 V HB . 25453 1 339 . 1 1 54 54 VAL HG11 H 1 0.815 0.000 1 2 . . . . 34 V HG1 . 25453 1 340 . 1 1 54 54 VAL HG12 H 1 0.815 0.000 1 2 . . . . 34 V HG1 . 25453 1 341 . 1 1 54 54 VAL HG13 H 1 0.815 0.000 1 2 . . . . 34 V HG1 . 25453 1 342 . 1 1 54 54 VAL HG21 H 1 0.999 0.006 2 2 . . . . 34 V HG2 . 25453 1 343 . 1 1 54 54 VAL HG22 H 1 0.999 0.006 2 2 . . . . 34 V HG2 . 25453 1 344 . 1 1 54 54 VAL HG23 H 1 0.999 0.006 2 2 . . . . 34 V HG2 . 25453 1 345 . 1 1 54 54 VAL C C 13 172.936 0.077 3 1 . . . . 34 V C . 25453 1 346 . 1 1 54 54 VAL CA C 13 62.224 0.048 5 1 . . . . 34 V CA . 25453 1 347 . 1 1 54 54 VAL CB C 13 35.290 0.084 5 1 . . . . 34 V CB . 25453 1 348 . 1 1 54 54 VAL CG2 C 13 20.623 0.120 2 2 . . . . 34 V CG2 . 25453 1 349 . 1 1 54 54 VAL N N 15 120.640 0.023 18 1 . . . . 34 V N . 25453 1 350 . 1 1 55 55 ASP H H 1 9.617 0.007 22 1 . . . . 35 D H . 25453 1 351 . 1 1 55 55 ASP HA H 1 5.973 0.015 4 1 . . . . 35 D HA . 25453 1 352 . 1 1 55 55 ASP HB2 H 1 2.606 0.006 4 2 . . . . 35 D HB2 . 25453 1 353 . 1 1 55 55 ASP HB3 H 1 2.422 0.003 3 2 . . . . 35 D HB3 . 25453 1 354 . 1 1 55 55 ASP C C 13 175.107 0.134 3 1 . . . . 35 D C . 25453 1 355 . 1 1 55 55 ASP CA C 13 52.609 0.024 5 1 . . . . 35 D CA . 25453 1 356 . 1 1 55 55 ASP CB C 13 44.385 0.082 4 1 . . . . 35 D CB . 25453 1 357 . 1 1 55 55 ASP N N 15 126.376 0.046 22 1 . . . . 35 D N . 25453 1 358 . 1 1 56 56 LEU H H 1 8.859 0.011 20 1 . . . . 36 L H . 25453 1 359 . 1 1 56 56 LEU HA H 1 5.267 0.010 4 1 . . . . 36 L HA . 25453 1 360 . 1 1 56 56 LEU HB2 H 1 1.269 0.000 1 2 . . . . 36 L HB2 . 25453 1 361 . 1 1 56 56 LEU HB3 H 1 1.579 0.004 2 2 . . . . 36 L HB3 . 25453 1 362 . 1 1 56 56 LEU HG H 1 0.969 0.326 2 1 . . . . 36 L HG . 25453 1 363 . 1 1 56 56 LEU HD11 H 1 0.866 0.000 1 2 . . . . 36 L HD1 . 25453 1 364 . 1 1 56 56 LEU HD12 H 1 0.866 0.000 1 2 . . . . 36 L HD1 . 25453 1 365 . 1 1 56 56 LEU HD13 H 1 0.866 0.000 1 2 . . . . 36 L HD1 . 25453 1 366 . 1 1 56 56 LEU HD21 H 1 0.655 0.000 1 2 . . . . 36 L HD2 . 25453 1 367 . 1 1 56 56 LEU HD22 H 1 0.655 0.000 1 2 . . . . 36 L HD2 . 25453 1 368 . 1 1 56 56 LEU HD23 H 1 0.655 0.000 1 2 . . . . 36 L HD2 . 25453 1 369 . 1 1 56 56 LEU C C 13 175.927 0.050 3 1 . . . . 36 L C . 25453 1 370 . 1 1 56 56 LEU CA C 13 53.513 0.026 5 1 . . . . 36 L CA . 25453 1 371 . 1 1 56 56 LEU CB C 13 43.592 0.070 4 1 . . . . 36 L CB . 25453 1 372 . 1 1 56 56 LEU CG C 13 26.483 0.006 2 1 . . . . 36 L CG . 25453 1 373 . 1 1 56 56 LEU CD1 C 13 27.172 0.000 1 2 . . . . 36 L CD1 . 25453 1 374 . 1 1 56 56 LEU CD2 C 13 25.095 0.000 1 2 . . . . 36 L CD2 . 25453 1 375 . 1 1 56 56 LEU N N 15 120.644 0.047 20 1 . . . . 36 L N . 25453 1 376 . 1 1 57 57 LEU H H 1 9.394 0.008 23 1 . . . . 37 L H . 25453 1 377 . 1 1 57 57 LEU HA H 1 5.048 0.007 3 1 . . . . 37 L HA . 25453 1 378 . 1 1 57 57 LEU HB2 H 1 1.380 0.007 4 2 . . . . 37 L HB2 . 25453 1 379 . 1 1 57 57 LEU HG H 1 1.361 0.000 1 1 . . . . 37 L HG . 25453 1 380 . 1 1 57 57 LEU HD11 H 1 0.690 0.015 2 2 . . . . 37 L HD1 . 25453 1 381 . 1 1 57 57 LEU HD12 H 1 0.690 0.015 2 2 . . . . 37 L HD1 . 25453 1 382 . 1 1 57 57 LEU HD13 H 1 0.690 0.015 2 2 . . . . 37 L HD1 . 25453 1 383 . 1 1 57 57 LEU HD21 H 1 0.695 0.000 1 2 . . . . 37 L HD2 . 25453 1 384 . 1 1 57 57 LEU HD22 H 1 0.695 0.000 1 2 . . . . 37 L HD2 . 25453 1 385 . 1 1 57 57 LEU HD23 H 1 0.695 0.000 1 2 . . . . 37 L HD2 . 25453 1 386 . 1 1 57 57 LEU C C 13 174.409 0.055 3 1 . . . . 37 L C . 25453 1 387 . 1 1 57 57 LEU CA C 13 54.749 0.035 5 1 . . . . 37 L CA . 25453 1 388 . 1 1 57 57 LEU CB C 13 46.731 0.014 5 1 . . . . 37 L CB . 25453 1 389 . 1 1 57 57 LEU CG C 13 27.156 0.045 2 1 . . . . 37 L CG . 25453 1 390 . 1 1 57 57 LEU CD1 C 13 27.195 0.000 1 2 . . . . 37 L CD1 . 25453 1 391 . 1 1 57 57 LEU CD2 C 13 26.523 0.153 2 2 . . . . 37 L CD2 . 25453 1 392 . 1 1 57 57 LEU N N 15 123.419 0.051 23 1 . . . . 37 L N . 25453 1 393 . 1 1 58 58 ALA H H 1 8.261 0.006 20 1 . . . . 38 A H . 25453 1 394 . 1 1 58 58 ALA HA H 1 5.135 0.011 4 1 . . . . 38 A HA . 25453 1 395 . 1 1 58 58 ALA HB1 H 1 1.077 0.008 4 1 . . . . 38 A HB . 25453 1 396 . 1 1 58 58 ALA HB2 H 1 1.077 0.008 4 1 . . . . 38 A HB . 25453 1 397 . 1 1 58 58 ALA HB3 H 1 1.077 0.008 4 1 . . . . 38 A HB . 25453 1 398 . 1 1 58 58 ALA C C 13 177.285 0.043 3 1 . . . . 38 A C . 25453 1 399 . 1 1 58 58 ALA CA C 13 50.605 0.045 5 1 . . . . 38 A CA . 25453 1 400 . 1 1 58 58 ALA CB C 13 19.799 0.020 5 1 . . . . 38 A CB . 25453 1 401 . 1 1 58 58 ALA N N 15 124.334 0.024 20 1 . . . . 38 A N . 25453 1 402 . 1 1 59 59 GLY H H 1 9.493 0.005 17 1 . . . . 39 G H . 25453 1 403 . 1 1 59 59 GLY HA2 H 1 3.998 0.003 2 2 . . . . 39 G HA2 . 25453 1 404 . 1 1 59 59 GLY HA3 H 1 3.603 0.006 2 2 . . . . 39 G HA3 . 25453 1 405 . 1 1 59 59 GLY C C 13 175.312 0.629 2 1 . . . . 39 G C . 25453 1 406 . 1 1 59 59 GLY CA C 13 47.743 0.017 4 1 . . . . 39 G CA . 25453 1 407 . 1 1 59 59 GLY N N 15 115.272 0.031 17 1 . . . . 39 G N . 25453 1 408 . 1 1 60 60 LYS H H 1 8.567 0.005 11 1 . . . . 40 K H . 25453 1 409 . 1 1 60 60 LYS HA H 1 4.184 0.010 4 1 . . . . 40 K HA . 25453 1 410 . 1 1 60 60 LYS HB3 H 1 1.892 0.009 3 2 . . . . 40 K HB3 . 25453 1 411 . 1 1 60 60 LYS HG2 H 1 1.438 0.000 1 2 . . . . 40 K HG2 . 25453 1 412 . 1 1 60 60 LYS HG3 H 1 1.478 0.001 2 2 . . . . 40 K HG3 . 25453 1 413 . 1 1 60 60 LYS HD3 H 1 1.724 0.000 1 2 . . . . 40 K HD3 . 25453 1 414 . 1 1 60 60 LYS HE2 H 1 3.043 0.000 1 2 . . . . 40 K HE2 . 25453 1 415 . 1 1 60 60 LYS C C 13 177.174 0.043 2 1 . . . . 40 K C . 25453 1 416 . 1 1 60 60 LYS CA C 13 58.697 0.034 5 1 . . . . 40 K CA . 25453 1 417 . 1 1 60 60 LYS CB C 13 32.083 0.030 4 1 . . . . 40 K CB . 25453 1 418 . 1 1 60 60 LYS CG C 13 24.797 0.036 3 1 . . . . 40 K CG . 25453 1 419 . 1 1 60 60 LYS CD C 13 29.158 0.000 1 1 . . . . 40 K CD . 25453 1 420 . 1 1 60 60 LYS N N 15 118.186 0.151 11 1 . . . . 40 K N . 25453 1 421 . 1 1 61 61 SER H H 1 7.425 0.006 23 1 . . . . 41 S H . 25453 1 422 . 1 1 61 61 SER HA H 1 4.498 0.005 4 1 . . . . 41 S HA . 25453 1 423 . 1 1 61 61 SER HB2 H 1 3.689 0.009 3 2 . . . . 41 S HB2 . 25453 1 424 . 1 1 61 61 SER HB3 H 1 4.144 0.007 2 2 . . . . 41 S HB3 . 25453 1 425 . 1 1 61 61 SER C C 13 174.265 0.070 3 1 . . . . 41 S C . 25453 1 426 . 1 1 61 61 SER CA C 13 58.141 0.082 4 1 . . . . 41 S CA . 25453 1 427 . 1 1 61 61 SER CB C 13 64.677 0.034 6 1 . . . . 41 S CB . 25453 1 428 . 1 1 61 61 SER N N 15 110.506 0.040 23 1 . . . . 41 S N . 25453 1 429 . 1 1 62 62 LYS H H 1 8.306 0.009 18 1 . . . . 42 K H . 25453 1 430 . 1 1 62 62 LYS HA H 1 3.598 0.007 4 1 . . . . 42 K HA . 25453 1 431 . 1 1 62 62 LYS HB2 H 1 2.029 0.027 3 2 . . . . 42 K HB2 . 25453 1 432 . 1 1 62 62 LYS HB3 H 1 2.079 0.025 3 2 . . . . 42 K HB3 . 25453 1 433 . 1 1 62 62 LYS HG2 H 1 1.311 0.000 1 2 . . . . 42 K HG2 . 25453 1 434 . 1 1 62 62 LYS HG3 H 1 1.397 0.000 1 2 . . . . 42 K HG3 . 25453 1 435 . 1 1 62 62 LYS HD2 H 1 1.604 0.000 1 2 . . . . 42 K HD2 . 25453 1 436 . 1 1 62 62 LYS C C 13 174.935 0.031 3 1 . . . . 42 K C . 25453 1 437 . 1 1 62 62 LYS CA C 13 58.044 0.038 5 1 . . . . 42 K CA . 25453 1 438 . 1 1 62 62 LYS CB C 13 28.925 0.019 6 1 . . . . 42 K CB . 25453 1 439 . 1 1 62 62 LYS CG C 13 25.195 0.000 1 1 . . . . 42 K CG . 25453 1 440 . 1 1 62 62 LYS CD C 13 30.422 0.000 1 1 . . . . 42 K CD . 25453 1 441 . 1 1 62 62 LYS CE C 13 42.198 0.000 1 1 . . . . 42 K CE . 25453 1 442 . 1 1 62 62 LYS N N 15 116.967 0.029 18 1 . . . . 42 K N . 25453 1 443 . 1 1 63 63 ASP H H 1 7.220 0.006 25 1 . . . . 43 D H . 25453 1 444 . 1 1 63 63 ASP HA H 1 4.732 0.009 4 1 . . . . 43 D HA . 25453 1 445 . 1 1 63 63 ASP HB2 H 1 2.182 0.012 3 2 . . . . 43 D HB2 . 25453 1 446 . 1 1 63 63 ASP HB3 H 1 1.964 0.004 3 2 . . . . 43 D HB3 . 25453 1 447 . 1 1 63 63 ASP C C 13 175.815 0.011 2 1 . . . . 43 D C . 25453 1 448 . 1 1 63 63 ASP CA C 13 55.054 0.042 5 1 . . . . 43 D CA . 25453 1 449 . 1 1 63 63 ASP CB C 13 42.837 0.017 4 1 . . . . 43 D CB . 25453 1 450 . 1 1 63 63 ASP N N 15 116.976 0.036 25 1 . . . . 43 D N . 25453 1 451 . 1 1 64 64 ILE H H 1 9.401 0.006 19 1 . . . . 44 I H . 25453 1 452 . 1 1 64 64 ILE HA H 1 4.129 0.009 4 1 . . . . 44 I HA . 25453 1 453 . 1 1 64 64 ILE HB H 1 1.697 0.000 1 1 . . . . 44 I HB . 25453 1 454 . 1 1 64 64 ILE HG12 H 1 1.690 0.012 2 2 . . . . 44 I HG12 . 25453 1 455 . 1 1 64 64 ILE HG21 H 1 0.839 0.008 2 1 . . . . 44 I HG2 . 25453 1 456 . 1 1 64 64 ILE HG22 H 1 0.839 0.008 2 1 . . . . 44 I HG2 . 25453 1 457 . 1 1 64 64 ILE HG23 H 1 0.839 0.008 2 1 . . . . 44 I HG2 . 25453 1 458 . 1 1 64 64 ILE HD11 H 1 0.569 0.012 2 1 . . . . 44 I HD1 . 25453 1 459 . 1 1 64 64 ILE HD12 H 1 0.569 0.012 2 1 . . . . 44 I HD1 . 25453 1 460 . 1 1 64 64 ILE HD13 H 1 0.569 0.012 2 1 . . . . 44 I HD1 . 25453 1 461 . 1 1 64 64 ILE C C 13 175.933 0.057 3 1 . . . . 44 I C . 25453 1 462 . 1 1 64 64 ILE CA C 13 61.061 0.040 5 1 . . . . 44 I CA . 25453 1 463 . 1 1 64 64 ILE CB C 13 38.039 0.062 4 1 . . . . 44 I CB . 25453 1 464 . 1 1 64 64 ILE CG1 C 13 32.219 5.865 2 1 . . . . 44 I CG1 . 25453 1 465 . 1 1 64 64 ILE CG2 C 13 18.569 0.037 2 1 . . . . 44 I CG2 . 25453 1 466 . 1 1 64 64 ILE CD1 C 13 12.974 0.000 1 1 . . . . 44 I CD1 . 25453 1 467 . 1 1 64 64 ILE N N 15 122.111 0.051 19 1 . . . . 44 I N . 25453 1 468 . 1 1 65 65 ALA H H 1 8.031 0.011 21 1 . . . . 45 A H . 25453 1 469 . 1 1 65 65 ALA HA H 1 3.992 0.007 5 1 . . . . 45 A HA . 25453 1 470 . 1 1 65 65 ALA HB1 H 1 1.381 0.006 5 1 . . . . 45 A HB . 25453 1 471 . 1 1 65 65 ALA HB2 H 1 1.381 0.006 5 1 . . . . 45 A HB . 25453 1 472 . 1 1 65 65 ALA HB3 H 1 1.381 0.006 5 1 . . . . 45 A HB . 25453 1 473 . 1 1 65 65 ALA C C 13 179.182 0.037 3 1 . . . . 45 A C . 25453 1 474 . 1 1 65 65 ALA CA C 13 54.981 0.020 4 1 . . . . 45 A CA . 25453 1 475 . 1 1 65 65 ALA CB C 13 19.724 0.022 5 1 . . . . 45 A CB . 25453 1 476 . 1 1 65 65 ALA N N 15 129.242 0.032 21 1 . . . . 45 A N . 25453 1 477 . 1 1 66 66 LEU H H 1 7.822 0.013 21 1 . . . . 46 L H . 25453 1 478 . 1 1 66 66 LEU HA H 1 4.378 0.010 6 1 . . . . 46 L HA . 25453 1 479 . 1 1 66 66 LEU HB2 H 1 0.899 0.002 2 2 . . . . 46 L HB2 . 25453 1 480 . 1 1 66 66 LEU HB3 H 1 1.267 0.002 2 2 . . . . 46 L HB3 . 25453 1 481 . 1 1 66 66 LEU HG H 1 0.914 0.000 1 1 . . . . 46 L HG . 25453 1 482 . 1 1 66 66 LEU HD11 H 1 -0.060 0.000 1 2 . . . . 46 L HD1 . 25453 1 483 . 1 1 66 66 LEU HD12 H 1 -0.060 0.000 1 2 . . . . 46 L HD1 . 25453 1 484 . 1 1 66 66 LEU HD13 H 1 -0.060 0.000 1 2 . . . . 46 L HD1 . 25453 1 485 . 1 1 66 66 LEU HD21 H 1 -0.086 0.015 2 2 . . . . 46 L HD2 . 25453 1 486 . 1 1 66 66 LEU HD22 H 1 -0.086 0.015 2 2 . . . . 46 L HD2 . 25453 1 487 . 1 1 66 66 LEU HD23 H 1 -0.086 0.015 2 2 . . . . 46 L HD2 . 25453 1 488 . 1 1 66 66 LEU C C 13 171.231 0.046 3 1 . . . . 46 L C . 25453 1 489 . 1 1 66 66 LEU CA C 13 55.249 0.042 5 1 . . . . 46 L CA . 25453 1 490 . 1 1 66 66 LEU CB C 13 44.246 0.057 4 1 . . . . 46 L CB . 25453 1 491 . 1 1 66 66 LEU CG C 13 26.855 0.090 3 1 . . . . 46 L CG . 25453 1 492 . 1 1 66 66 LEU CD1 C 13 21.209 0.000 1 2 . . . . 46 L CD1 . 25453 1 493 . 1 1 66 66 LEU CD2 C 13 24.785 0.045 2 2 . . . . 46 L CD2 . 25453 1 494 . 1 1 66 66 LEU N N 15 119.126 0.059 21 1 . . . . 46 L N . 25453 1 495 . 1 1 67 67 HIS H H 1 8.768 0.007 23 1 . . . . 47 H H . 25453 1 496 . 1 1 67 67 HIS HA H 1 5.634 0.019 3 1 . . . . 47 H HA . 25453 1 497 . 1 1 67 67 HIS HB2 H 1 3.261 0.023 4 2 . . . . 47 H HB2 . 25453 1 498 . 1 1 67 67 HIS HB3 H 1 2.814 0.012 4 2 . . . . 47 H HB3 . 25453 1 499 . 1 1 67 67 HIS HD2 H 1 7.446 0.002 2 1 . . . . 47 H HD2 . 25453 1 500 . 1 1 67 67 HIS HE1 H 1 7.444 0.000 1 1 . . . . 47 H HE1 . 25453 1 501 . 1 1 67 67 HIS C C 13 172.941 0.000 1 1 . . . . 47 H C . 25453 1 502 . 1 1 67 67 HIS CA C 13 53.822 0.107 3 1 . . . . 47 H CA . 25453 1 503 . 1 1 67 67 HIS CB C 13 30.658 0.057 8 1 . . . . 47 H CB . 25453 1 504 . 1 1 67 67 HIS CD2 C 13 132.920 0.000 1 1 . . . . 47 H CD2 . 25453 1 505 . 1 1 67 67 HIS N N 15 128.755 0.121 23 1 . . . . 47 H N . 25453 1 506 . 1 1 68 68 LEU H H 1 8.699 0.008 18 1 . . . . 48 L H . 25453 1 507 . 1 1 68 68 LEU HA H 1 4.620 0.009 5 1 . . . . 48 L HA . 25453 1 508 . 1 1 68 68 LEU HB2 H 1 2.413 0.002 2 2 . . . . 48 L HB2 . 25453 1 509 . 1 1 68 68 LEU HB3 H 1 0.998 0.004 2 2 . . . . 48 L HB3 . 25453 1 510 . 1 1 68 68 LEU HG H 1 1.138 0.342 2 1 . . . . 48 L HG . 25453 1 511 . 1 1 68 68 LEU HD11 H 1 0.732 0.087 2 2 . . . . 48 L HD1 . 25453 1 512 . 1 1 68 68 LEU HD12 H 1 0.732 0.087 2 2 . . . . 48 L HD1 . 25453 1 513 . 1 1 68 68 LEU HD13 H 1 0.732 0.087 2 2 . . . . 48 L HD1 . 25453 1 514 . 1 1 68 68 LEU HD21 H 1 0.674 0.000 1 2 . . . . 48 L HD2 . 25453 1 515 . 1 1 68 68 LEU HD22 H 1 0.674 0.000 1 2 . . . . 48 L HD2 . 25453 1 516 . 1 1 68 68 LEU HD23 H 1 0.674 0.000 1 2 . . . . 48 L HD2 . 25453 1 517 . 1 1 68 68 LEU C C 13 175.143 0.037 2 1 . . . . 48 L C . 25453 1 518 . 1 1 68 68 LEU CA C 13 52.718 0.025 4 1 . . . . 48 L CA . 25453 1 519 . 1 1 68 68 LEU CB C 13 42.927 0.023 4 1 . . . . 48 L CB . 25453 1 520 . 1 1 68 68 LEU CG C 13 26.409 0.081 2 1 . . . . 48 L CG . 25453 1 521 . 1 1 68 68 LEU CD1 C 13 24.207 0.185 2 2 . . . . 48 L CD1 . 25453 1 522 . 1 1 68 68 LEU N N 15 123.920 0.046 18 1 . . . . 48 L N . 25453 1 523 . 1 1 69 69 ASN H H 1 8.983 0.011 22 1 . . . . 49 N H . 25453 1 524 . 1 1 69 69 ASN HA H 1 5.213 0.027 2 1 . . . . 49 N HA . 25453 1 525 . 1 1 69 69 ASN HB2 H 1 1.715 0.000 1 2 . . . . 49 N HB2 . 25453 1 526 . 1 1 69 69 ASN C C 13 170.811 0.000 1 1 . . . . 49 N C . 25453 1 527 . 1 1 69 69 ASN CA C 13 49.576 0.011 2 1 . . . . 49 N CA . 25453 1 528 . 1 1 69 69 ASN CB C 13 41.244 0.057 2 1 . . . . 49 N CB . 25453 1 529 . 1 1 69 69 ASN N N 15 119.503 0.036 22 1 . . . . 49 N N . 25453 1 530 . 1 1 70 70 PRO HA H 1 4.313 0.011 3 1 . . . . 50 P HA . 25453 1 531 . 1 1 70 70 PRO HB2 H 1 0.643 0.012 3 2 . . . . 50 P HB2 . 25453 1 532 . 1 1 70 70 PRO HB3 H 1 0.874 0.012 3 2 . . . . 50 P HB3 . 25453 1 533 . 1 1 70 70 PRO C C 13 174.288 0.000 1 1 . . . . 50 P C . 25453 1 534 . 1 1 70 70 PRO CA C 13 62.345 0.058 4 1 . . . . 50 P CA . 25453 1 535 . 1 1 70 70 PRO CB C 13 31.217 0.033 3 1 . . . . 50 P CB . 25453 1 536 . 1 1 70 70 PRO CG C 13 27.544 0.000 1 1 . . . . 50 P CG . 25453 1 537 . 1 1 70 70 PRO CD C 13 49.027 0.000 1 1 . . . . 50 P CD . 25453 1 538 . 1 1 71 71 ARG H H 1 9.210 0.006 18 1 . . . . 51 R H . 25453 1 539 . 1 1 71 71 ARG HA H 1 4.674 0.007 3 1 . . . . 51 R HA . 25453 1 540 . 1 1 71 71 ARG HB2 H 1 1.794 0.016 4 2 . . . . 51 R HB2 . 25453 1 541 . 1 1 71 71 ARG HB3 H 1 1.889 0.000 1 2 . . . . 51 R HB3 . 25453 1 542 . 1 1 71 71 ARG HG2 H 1 1.393 0.000 1 2 . . . . 51 R HG2 . 25453 1 543 . 1 1 71 71 ARG HG3 H 1 1.847 0.000 1 2 . . . . 51 R HG3 . 25453 1 544 . 1 1 71 71 ARG HD3 H 1 3.126 0.000 1 2 . . . . 51 R HD3 . 25453 1 545 . 1 1 71 71 ARG C C 13 176.438 0.048 2 1 . . . . 51 R C . 25453 1 546 . 1 1 71 71 ARG CA C 13 55.140 0.023 4 1 . . . . 51 R CA . 25453 1 547 . 1 1 71 71 ARG CB C 13 29.937 0.018 5 1 . . . . 51 R CB . 25453 1 548 . 1 1 71 71 ARG CG C 13 26.852 0.211 2 1 . . . . 51 R CG . 25453 1 549 . 1 1 71 71 ARG CD C 13 44.043 0.087 2 1 . . . . 51 R CD . 25453 1 550 . 1 1 71 71 ARG N N 15 125.642 0.024 18 1 . . . . 51 R N . 25453 1 551 . 1 1 72 72 LEU H H 1 8.155 0.006 21 1 . . . . 52 L H . 25453 1 552 . 1 1 72 72 LEU HA H 1 3.832 0.011 3 1 . . . . 52 L HA . 25453 1 553 . 1 1 72 72 LEU HB2 H 1 1.824 0.005 2 2 . . . . 52 L HB2 . 25453 1 554 . 1 1 72 72 LEU HB3 H 1 1.523 0.020 3 2 . . . . 52 L HB3 . 25453 1 555 . 1 1 72 72 LEU HG H 1 0.775 0.000 1 1 . . . . 52 L HG . 25453 1 556 . 1 1 72 72 LEU HD11 H 1 0.752 0.000 1 2 . . . . 52 L HD1 . 25453 1 557 . 1 1 72 72 LEU HD12 H 1 0.752 0.000 1 2 . . . . 52 L HD1 . 25453 1 558 . 1 1 72 72 LEU HD13 H 1 0.752 0.000 1 2 . . . . 52 L HD1 . 25453 1 559 . 1 1 72 72 LEU HD21 H 1 0.799 0.000 1 2 . . . . 52 L HD2 . 25453 1 560 . 1 1 72 72 LEU HD22 H 1 0.799 0.000 1 2 . . . . 52 L HD2 . 25453 1 561 . 1 1 72 72 LEU HD23 H 1 0.799 0.000 1 2 . . . . 52 L HD2 . 25453 1 562 . 1 1 72 72 LEU C C 13 177.981 0.000 1 1 . . . . 52 L C . 25453 1 563 . 1 1 72 72 LEU CA C 13 58.586 0.038 3 1 . . . . 52 L CA . 25453 1 564 . 1 1 72 72 LEU CB C 13 40.648 0.037 4 1 . . . . 52 L CB . 25453 1 565 . 1 1 72 72 LEU CG C 13 25.712 0.000 1 1 . . . . 52 L CG . 25453 1 566 . 1 1 72 72 LEU CD1 C 13 25.972 0.000 1 2 . . . . 52 L CD1 . 25453 1 567 . 1 1 72 72 LEU CD2 C 13 24.282 0.000 1 2 . . . . 52 L CD2 . 25453 1 568 . 1 1 72 72 LEU N N 15 124.562 0.026 21 1 . . . . 52 L N . 25453 1 569 . 1 1 73 73 ASN H H 1 8.610 0.007 10 1 . . . . 53 N H . 25453 1 570 . 1 1 73 73 ASN HA H 1 4.377 0.006 4 1 . . . . 53 N HA . 25453 1 571 . 1 1 73 73 ASN HB2 H 1 2.883 0.009 2 2 . . . . 53 N HB2 . 25453 1 572 . 1 1 73 73 ASN HB3 H 1 2.979 0.008 2 2 . . . . 53 N HB3 . 25453 1 573 . 1 1 73 73 ASN C C 13 176.158 0.053 2 1 . . . . 53 N C . 25453 1 574 . 1 1 73 73 ASN CA C 13 56.259 0.037 5 1 . . . . 53 N CA . 25453 1 575 . 1 1 73 73 ASN CB C 13 36.349 0.021 6 1 . . . . 53 N CB . 25453 1 576 . 1 1 73 73 ASN N N 15 115.325 0.030 10 1 . . . . 53 N N . 25453 1 577 . 1 1 74 74 ILE H H 1 6.631 0.006 17 1 . . . . 54 I H . 25453 1 578 . 1 1 74 74 ILE HA H 1 4.389 0.008 2 1 . . . . 54 I HA . 25453 1 579 . 1 1 74 74 ILE HB H 1 2.044 0.007 3 1 . . . . 54 I HB . 25453 1 580 . 1 1 74 74 ILE HG13 H 1 1.052 0.011 2 2 . . . . 54 I HG13 . 25453 1 581 . 1 1 74 74 ILE HG21 H 1 0.777 0.012 2 1 . . . . 54 I HG2 . 25453 1 582 . 1 1 74 74 ILE HG22 H 1 0.777 0.012 2 1 . . . . 54 I HG2 . 25453 1 583 . 1 1 74 74 ILE HG23 H 1 0.777 0.012 2 1 . . . . 54 I HG2 . 25453 1 584 . 1 1 74 74 ILE HD11 H 1 0.757 0.000 1 1 . . . . 54 I HD1 . 25453 1 585 . 1 1 74 74 ILE HD12 H 1 0.757 0.000 1 1 . . . . 54 I HD1 . 25453 1 586 . 1 1 74 74 ILE HD13 H 1 0.757 0.000 1 1 . . . . 54 I HD1 . 25453 1 587 . 1 1 74 74 ILE C C 13 174.073 0.038 3 1 . . . . 54 I C . 25453 1 588 . 1 1 74 74 ILE CA C 13 60.438 0.063 5 1 . . . . 54 I CA . 25453 1 589 . 1 1 74 74 ILE CB C 13 38.533 0.057 5 1 . . . . 54 I CB . 25453 1 590 . 1 1 74 74 ILE CG1 C 13 25.965 0.029 2 1 . . . . 54 I CG1 . 25453 1 591 . 1 1 74 74 ILE CG2 C 13 17.706 0.012 2 1 . . . . 54 I CG2 . 25453 1 592 . 1 1 74 74 ILE CD1 C 13 14.288 0.019 2 1 . . . . 54 I CD1 . 25453 1 593 . 1 1 74 74 ILE N N 15 109.724 0.030 17 1 . . . . 54 I N . 25453 1 594 . 1 1 75 75 LYS H H 1 7.193 0.037 23 1 . . . . 55 K H . 25453 1 595 . 1 1 75 75 LYS HA H 1 4.380 0.000 1 1 . . . . 55 K HA . 25453 1 596 . 1 1 75 75 LYS HB2 H 1 1.109 0.014 3 2 . . . . 55 K HB2 . 25453 1 597 . 1 1 75 75 LYS HB3 H 1 1.121 0.018 2 2 . . . . 55 K HB3 . 25453 1 598 . 1 1 75 75 LYS HG2 H 1 1.038 0.070 3 2 . . . . 55 K HG2 . 25453 1 599 . 1 1 75 75 LYS HD2 H 1 1.876 0.000 1 2 . . . . 55 K HD2 . 25453 1 600 . 1 1 75 75 LYS HD3 H 1 1.739 0.000 1 2 . . . . 55 K HD3 . 25453 1 601 . 1 1 75 75 LYS HE2 H 1 3.036 0.000 1 2 . . . . 55 K HE2 . 25453 1 602 . 1 1 75 75 LYS HE3 H 1 2.956 0.000 1 2 . . . . 55 K HE3 . 25453 1 603 . 1 1 75 75 LYS C C 13 173.210 0.032 3 1 . . . . 55 K C . 25453 1 604 . 1 1 75 75 LYS CA C 13 56.795 0.037 4 1 . . . . 55 K CA . 25453 1 605 . 1 1 75 75 LYS CB C 13 29.252 0.025 4 1 . . . . 55 K CB . 25453 1 606 . 1 1 75 75 LYS CG C 13 25.230 0.006 2 1 . . . . 55 K CG . 25453 1 607 . 1 1 75 75 LYS CD C 13 29.383 0.000 1 1 . . . . 55 K CD . 25453 1 608 . 1 1 75 75 LYS CE C 13 42.283 0.043 2 1 . . . . 55 K CE . 25453 1 609 . 1 1 75 75 LYS N N 15 119.531 0.316 23 1 . . . . 55 K N . 25453 1 610 . 1 1 76 76 ALA H H 1 7.368 0.008 22 1 . . . . 56 A H . 25453 1 611 . 1 1 76 76 ALA HA H 1 4.844 0.006 4 1 . . . . 56 A HA . 25453 1 612 . 1 1 76 76 ALA HB1 H 1 1.120 0.009 4 1 . . . . 56 A HB . 25453 1 613 . 1 1 76 76 ALA HB2 H 1 1.120 0.009 4 1 . . . . 56 A HB . 25453 1 614 . 1 1 76 76 ALA HB3 H 1 1.120 0.009 4 1 . . . . 56 A HB . 25453 1 615 . 1 1 76 76 ALA C C 13 175.232 0.024 3 1 . . . . 56 A C . 25453 1 616 . 1 1 76 76 ALA CA C 13 49.654 0.035 5 1 . . . . 56 A CA . 25453 1 617 . 1 1 76 76 ALA CB C 13 22.735 0.023 5 1 . . . . 56 A CB . 25453 1 618 . 1 1 76 76 ALA N N 15 118.078 0.036 22 1 . . . . 56 A N . 25453 1 619 . 1 1 77 77 PHE H H 1 10.437 0.007 17 1 . . . . 57 F H . 25453 1 620 . 1 1 77 77 PHE HA H 1 4.977 0.011 3 1 . . . . 57 F HA . 25453 1 621 . 1 1 77 77 PHE HB2 H 1 2.960 0.743 2 2 . . . . 57 F HB2 . 25453 1 622 . 1 1 77 77 PHE HB3 H 1 2.742 0.000 1 2 . . . . 57 F HB3 . 25453 1 623 . 1 1 77 77 PHE HD1 H 1 6.926 0.000 1 3 . . . . 57 F HD1 . 25453 1 624 . 1 1 77 77 PHE HE1 H 1 6.761 0.003 2 3 . . . . 57 F HE1 . 25453 1 625 . 1 1 77 77 PHE C C 13 173.351 0.030 3 1 . . . . 57 F C . 25453 1 626 . 1 1 77 77 PHE CA C 13 53.554 0.047 4 1 . . . . 57 F CA . 25453 1 627 . 1 1 77 77 PHE CB C 13 38.408 0.021 6 1 . . . . 57 F CB . 25453 1 628 . 1 1 77 77 PHE CE1 C 13 129.331 0.000 1 3 . . . . 57 F CE1 . 25453 1 629 . 1 1 77 77 PHE N N 15 127.325 0.037 17 1 . . . . 57 F N . 25453 1 630 . 1 1 78 78 VAL H H 1 7.536 0.012 19 1 . . . . 58 V H . 25453 1 631 . 1 1 78 78 VAL HA H 1 4.099 0.010 4 1 . . . . 58 V HA . 25453 1 632 . 1 1 78 78 VAL HB H 1 1.857 0.210 3 1 . . . . 58 V HB . 25453 1 633 . 1 1 78 78 VAL HG11 H 1 0.883 0.041 2 2 . . . . 58 V HG1 . 25453 1 634 . 1 1 78 78 VAL HG12 H 1 0.883 0.041 2 2 . . . . 58 V HG1 . 25453 1 635 . 1 1 78 78 VAL HG13 H 1 0.883 0.041 2 2 . . . . 58 V HG1 . 25453 1 636 . 1 1 78 78 VAL HG21 H 1 1.022 0.012 2 2 . . . . 58 V HG2 . 25453 1 637 . 1 1 78 78 VAL HG22 H 1 1.022 0.012 2 2 . . . . 58 V HG2 . 25453 1 638 . 1 1 78 78 VAL HG23 H 1 1.022 0.012 2 2 . . . . 58 V HG2 . 25453 1 639 . 1 1 78 78 VAL C C 13 174.767 0.037 2 1 . . . . 58 V C . 25453 1 640 . 1 1 78 78 VAL CA C 13 64.161 0.051 5 1 . . . . 58 V CA . 25453 1 641 . 1 1 78 78 VAL CB C 13 32.459 0.030 4 1 . . . . 58 V CB . 25453 1 642 . 1 1 78 78 VAL CG1 C 13 22.463 0.885 2 2 . . . . 58 V CG1 . 25453 1 643 . 1 1 78 78 VAL CG2 C 13 23.614 0.007 2 2 . . . . 58 V CG2 . 25453 1 644 . 1 1 78 78 VAL N N 15 127.076 0.117 19 1 . . . . 58 V N . 25453 1 645 . 1 1 79 79 ARG H H 1 8.572 0.004 20 1 . . . . 59 R H . 25453 1 646 . 1 1 79 79 ARG HA H 1 5.399 0.586 5 1 . . . . 59 R HA . 25453 1 647 . 1 1 79 79 ARG HG2 H 1 1.718 0.000 1 2 . . . . 59 R HG2 . 25453 1 648 . 1 1 79 79 ARG HG3 H 1 1.889 0.010 2 2 . . . . 59 R HG3 . 25453 1 649 . 1 1 79 79 ARG HD3 H 1 3.197 0.000 1 2 . . . . 59 R HD3 . 25453 1 650 . 1 1 79 79 ARG C C 13 174.540 0.014 2 1 . . . . 59 R C . 25453 1 651 . 1 1 79 79 ARG CA C 13 55.895 0.069 5 1 . . . . 59 R CA . 25453 1 652 . 1 1 79 79 ARG CB C 13 31.126 0.015 4 1 . . . . 59 R CB . 25453 1 653 . 1 1 79 79 ARG CG C 13 27.493 0.056 2 1 . . . . 59 R CG . 25453 1 654 . 1 1 79 79 ARG CD C 13 43.044 0.000 1 1 . . . . 59 R CD . 25453 1 655 . 1 1 79 79 ARG N N 15 124.673 0.060 20 1 . . . . 59 R N . 25453 1 656 . 1 1 80 80 ASN H H 1 8.608 0.010 16 1 . . . . 60 N H . 25453 1 657 . 1 1 80 80 ASN HA H 1 5.441 0.014 4 1 . . . . 60 N HA . 25453 1 658 . 1 1 80 80 ASN HB2 H 1 2.993 0.000 1 2 . . . . 60 N HB2 . 25453 1 659 . 1 1 80 80 ASN HB3 H 1 2.883 0.000 1 2 . . . . 60 N HB3 . 25453 1 660 . 1 1 80 80 ASN C C 13 174.387 0.015 2 1 . . . . 60 N C . 25453 1 661 . 1 1 80 80 ASN CA C 13 52.152 0.028 5 1 . . . . 60 N CA . 25453 1 662 . 1 1 80 80 ASN CB C 13 42.576 0.022 4 1 . . . . 60 N CB . 25453 1 663 . 1 1 80 80 ASN N N 15 118.929 0.117 16 1 . . . . 60 N N . 25453 1 664 . 1 1 81 81 SER H H 1 9.843 0.009 20 1 . . . . 61 S H . 25453 1 665 . 1 1 81 81 SER HA H 1 4.846 0.012 4 1 . . . . 61 S HA . 25453 1 666 . 1 1 81 81 SER HB2 H 1 4.247 0.006 2 2 . . . . 61 S HB2 . 25453 1 667 . 1 1 81 81 SER HB3 H 1 4.000 0.002 2 2 . . . . 61 S HB3 . 25453 1 668 . 1 1 81 81 SER C C 13 170.631 0.039 3 1 . . . . 61 S C . 25453 1 669 . 1 1 81 81 SER CA C 13 58.997 0.067 5 1 . . . . 61 S CA . 25453 1 670 . 1 1 81 81 SER CB C 13 67.206 0.023 4 1 . . . . 61 S CB . 25453 1 671 . 1 1 81 81 SER N N 15 113.406 0.103 20 1 . . . . 61 S N . 25453 1 672 . 1 1 82 82 PHE H H 1 8.628 0.007 19 1 . . . . 62 F H . 25453 1 673 . 1 1 82 82 PHE HA H 1 4.469 0.011 3 1 . . . . 62 F HA . 25453 1 674 . 1 1 82 82 PHE HB2 H 1 0.298 0.015 3 2 . . . . 62 F HB2 . 25453 1 675 . 1 1 82 82 PHE HB3 H 1 2.141 0.013 4 2 . . . . 62 F HB3 . 25453 1 676 . 1 1 82 82 PHE HD1 H 1 7.016 0.000 1 3 . . . . 62 F HD1 . 25453 1 677 . 1 1 82 82 PHE HD2 H 1 7.447 0.000 1 3 . . . . 62 F HD2 . 25453 1 678 . 1 1 82 82 PHE HE1 H 1 7.013 0.000 1 3 . . . . 62 F HE1 . 25453 1 679 . 1 1 82 82 PHE C C 13 172.592 0.035 3 1 . . . . 62 F C . 25453 1 680 . 1 1 82 82 PHE CA C 13 55.786 0.053 4 1 . . . . 62 F CA . 25453 1 681 . 1 1 82 82 PHE CB C 13 39.739 0.032 9 1 . . . . 62 F CB . 25453 1 682 . 1 1 82 82 PHE N N 15 128.470 0.037 19 1 . . . . 62 F N . 25453 1 683 . 1 1 83 83 LEU H H 1 7.669 0.006 20 1 . . . . 63 L H . 25453 1 684 . 1 1 83 83 LEU HA H 1 4.883 0.008 4 1 . . . . 63 L HA . 25453 1 685 . 1 1 83 83 LEU HB2 H 1 1.672 0.008 4 2 . . . . 63 L HB2 . 25453 1 686 . 1 1 83 83 LEU HB3 H 1 1.335 0.007 2 2 . . . . 63 L HB3 . 25453 1 687 . 1 1 83 83 LEU HD11 H 1 0.985 0.000 1 2 . . . . 63 L HD1 . 25453 1 688 . 1 1 83 83 LEU HD12 H 1 0.985 0.000 1 2 . . . . 63 L HD1 . 25453 1 689 . 1 1 83 83 LEU HD13 H 1 0.985 0.000 1 2 . . . . 63 L HD1 . 25453 1 690 . 1 1 83 83 LEU HD21 H 1 0.963 0.000 1 2 . . . . 63 L HD2 . 25453 1 691 . 1 1 83 83 LEU HD22 H 1 0.963 0.000 1 2 . . . . 63 L HD2 . 25453 1 692 . 1 1 83 83 LEU HD23 H 1 0.963 0.000 1 2 . . . . 63 L HD2 . 25453 1 693 . 1 1 83 83 LEU C C 13 176.718 0.049 3 1 . . . . 63 L C . 25453 1 694 . 1 1 83 83 LEU CA C 13 52.430 0.022 5 1 . . . . 63 L CA . 25453 1 695 . 1 1 83 83 LEU CB C 13 43.586 0.030 5 1 . . . . 63 L CB . 25453 1 696 . 1 1 83 83 LEU CD1 C 13 24.688 0.000 1 2 . . . . 63 L CD1 . 25453 1 697 . 1 1 83 83 LEU CD2 C 13 25.938 0.017 2 2 . . . . 63 L CD2 . 25453 1 698 . 1 1 83 83 LEU N N 15 124.137 0.045 20 1 . . . . 63 L N . 25453 1 699 . 1 1 84 84 GLN H H 1 8.992 0.006 23 1 . . . . 64 Q H . 25453 1 700 . 1 1 84 84 GLN HA H 1 3.759 0.009 3 1 . . . . 64 Q HA . 25453 1 701 . 1 1 84 84 GLN HB2 H 1 1.933 0.001 2 2 . . . . 64 Q HB2 . 25453 1 702 . 1 1 84 84 GLN HB3 H 1 2.078 0.003 2 2 . . . . 64 Q HB3 . 25453 1 703 . 1 1 84 84 GLN HG2 H 1 2.275 0.000 1 2 . . . . 64 Q HG2 . 25453 1 704 . 1 1 84 84 GLN HE21 H 1 7.590 0.000 1 2 . . . . 64 Q HE21 . 25453 1 705 . 1 1 84 84 GLN HE22 H 1 6.723 0.000 1 2 . . . . 64 Q HE22 . 25453 1 706 . 1 1 84 84 GLN C C 13 175.507 0.040 2 1 . . . . 64 Q C . 25453 1 707 . 1 1 84 84 GLN CA C 13 56.971 0.047 4 1 . . . . 64 Q CA . 25453 1 708 . 1 1 84 84 GLN CB C 13 26.397 0.030 3 1 . . . . 64 Q CB . 25453 1 709 . 1 1 84 84 GLN CG C 13 34.646 0.000 1 1 . . . . 64 Q CG . 25453 1 710 . 1 1 84 84 GLN N N 15 122.316 0.021 23 1 . . . . 64 Q N . 25453 1 711 . 1 1 84 84 GLN NE2 N 15 112.258 0.001 2 1 . . . . 64 Q NE2 . 25453 1 712 . 1 1 85 85 GLU H H 1 8.315 0.006 17 1 . . . . 65 E H . 25453 1 713 . 1 1 85 85 GLU HA H 1 2.705 0.012 3 1 . . . . 65 E HA . 25453 1 714 . 1 1 85 85 GLU HB2 H 1 1.994 0.000 1 2 . . . . 65 E HB2 . 25453 1 715 . 1 1 85 85 GLU HB3 H 1 1.999 0.000 1 2 . . . . 65 E HB3 . 25453 1 716 . 1 1 85 85 GLU HG2 H 1 2.146 0.000 1 2 . . . . 65 E HG2 . 25453 1 717 . 1 1 85 85 GLU C C 13 174.786 0.036 2 1 . . . . 65 E C . 25453 1 718 . 1 1 85 85 GLU CA C 13 57.577 0.033 2 1 . . . . 65 E CA . 25453 1 719 . 1 1 85 85 GLU CB C 13 27.172 0.047 3 1 . . . . 65 E CB . 25453 1 720 . 1 1 85 85 GLU CG C 13 37.325 0.000 1 1 . . . . 65 E CG . 25453 1 721 . 1 1 85 85 GLU N N 15 108.163 0.034 17 1 . . . . 65 E N . 25453 1 722 . 1 1 86 86 SER H H 1 6.781 0.007 20 1 . . . . 66 S H . 25453 1 723 . 1 1 86 86 SER HA H 1 4.647 0.008 4 1 . . . . 66 S HA . 25453 1 724 . 1 1 86 86 SER HB2 H 1 3.618 0.039 4 2 . . . . 66 S HB2 . 25453 1 725 . 1 1 86 86 SER HB3 H 1 3.551 0.061 4 2 . . . . 66 S HB3 . 25453 1 726 . 1 1 86 86 SER C C 13 173.968 0.029 3 1 . . . . 66 S C . 25453 1 727 . 1 1 86 86 SER CA C 13 57.450 0.061 4 1 . . . . 66 S CA . 25453 1 728 . 1 1 86 86 SER CB C 13 65.903 0.042 6 1 . . . . 66 S CB . 25453 1 729 . 1 1 86 86 SER N N 15 112.366 0.025 20 1 . . . . 66 S N . 25453 1 730 . 1 1 87 87 TRP H H 1 8.967 0.006 19 1 . . . . 67 W H . 25453 1 731 . 1 1 87 87 TRP HA H 1 5.188 0.008 4 1 . . . . 67 W HA . 25453 1 732 . 1 1 87 87 TRP HB2 H 1 3.444 0.000 1 2 . . . . 67 W HB2 . 25453 1 733 . 1 1 87 87 TRP HB3 H 1 3.257 0.006 3 2 . . . . 67 W HB3 . 25453 1 734 . 1 1 87 87 TRP HE1 H 1 9.872 0.000 1 1 . . . . 67 W HE1 . 25453 1 735 . 1 1 87 87 TRP C C 13 177.922 0.043 3 1 . . . . 67 W C . 25453 1 736 . 1 1 87 87 TRP CA C 13 58.084 0.051 5 1 . . . . 67 W CA . 25453 1 737 . 1 1 87 87 TRP CB C 13 30.532 0.023 4 1 . . . . 67 W CB . 25453 1 738 . 1 1 87 87 TRP N N 15 127.307 0.032 19 1 . . . . 67 W N . 25453 1 739 . 1 1 87 87 TRP NE1 N 15 130.589 0.000 1 1 . . . . 67 W NE1 . 25453 1 740 . 1 1 88 88 GLY H H 1 8.001 0.008 18 1 . . . . 68 G H . 25453 1 741 . 1 1 88 88 GLY HA2 H 1 4.027 0.007 3 2 . . . . 68 G HA2 . 25453 1 742 . 1 1 88 88 GLY HA3 H 1 4.678 0.011 3 2 . . . . 68 G HA3 . 25453 1 743 . 1 1 88 88 GLY C C 13 174.374 0.027 3 1 . . . . 68 G C . 25453 1 744 . 1 1 88 88 GLY CA C 13 44.498 0.039 4 1 . . . . 68 G CA . 25453 1 745 . 1 1 88 88 GLY N N 15 110.244 0.037 18 1 . . . . 68 G N . 25453 1 746 . 1 1 89 89 GLU H H 1 8.681 0.007 15 1 . . . . 69 E H . 25453 1 747 . 1 1 89 89 GLU HA H 1 4.441 0.006 3 1 . . . . 69 E HA . 25453 1 748 . 1 1 89 89 GLU HB2 H 1 2.051 0.007 5 2 . . . . 69 E HB2 . 25453 1 749 . 1 1 89 89 GLU HG2 H 1 2.351 0.013 2 2 . . . . 69 E HG2 . 25453 1 750 . 1 1 89 89 GLU C C 13 176.504 0.040 2 1 . . . . 69 E C . 25453 1 751 . 1 1 89 89 GLU CA C 13 56.361 0.025 3 1 . . . . 69 E CA . 25453 1 752 . 1 1 89 89 GLU CB C 13 30.078 0.033 5 1 . . . . 69 E CB . 25453 1 753 . 1 1 89 89 GLU CG C 13 36.251 0.006 2 1 . . . . 69 E CG . 25453 1 754 . 1 1 89 89 GLU N N 15 123.470 0.046 15 1 . . . . 69 E N . 25453 1 755 . 1 1 90 90 GLU H H 1 8.780 0.012 18 1 . . . . 70 E H . 25453 1 756 . 1 1 90 90 GLU HA H 1 4.473 0.000 2 1 . . . . 70 E HA . 25453 1 757 . 1 1 90 90 GLU HB2 H 1 2.083 0.022 2 2 . . . . 70 E HB2 . 25453 1 758 . 1 1 90 90 GLU HB3 H 1 1.861 0.007 4 2 . . . . 70 E HB3 . 25453 1 759 . 1 1 90 90 GLU HG2 H 1 2.396 0.008 2 2 . . . . 70 E HG2 . 25453 1 760 . 1 1 90 90 GLU C C 13 176.894 0.076 3 1 . . . . 70 E C . 25453 1 761 . 1 1 90 90 GLU CA C 13 56.979 0.051 3 1 . . . . 70 E CA . 25453 1 762 . 1 1 90 90 GLU CB C 13 31.186 0.135 6 1 . . . . 70 E CB . 25453 1 763 . 1 1 90 90 GLU CG C 13 37.259 0.023 2 1 . . . . 70 E CG . 25453 1 764 . 1 1 90 90 GLU N N 15 124.811 0.035 18 1 . . . . 70 E N . 25453 1 765 . 1 1 91 91 GLU H H 1 9.169 0.011 20 1 . . . . 71 E H . 25453 1 766 . 1 1 91 91 GLU HA H 1 4.228 0.473 2 1 . . . . 71 E HA . 25453 1 767 . 1 1 91 91 GLU HB2 H 1 1.920 0.000 1 2 . . . . 71 E HB2 . 25453 1 768 . 1 1 91 91 GLU HB3 H 1 2.052 0.000 1 2 . . . . 71 E HB3 . 25453 1 769 . 1 1 91 91 GLU HG3 H 1 2.226 0.000 1 2 . . . . 71 E HG3 . 25453 1 770 . 1 1 91 91 GLU C C 13 175.777 0.275 2 1 . . . . 71 E C . 25453 1 771 . 1 1 91 91 GLU CA C 13 56.855 0.119 3 1 . . . . 71 E CA . 25453 1 772 . 1 1 91 91 GLU CB C 13 27.538 1.961 4 1 . . . . 71 E CB . 25453 1 773 . 1 1 91 91 GLU CG C 13 34.656 0.000 1 1 . . . . 71 E CG . 25453 1 774 . 1 1 91 91 GLU N N 15 122.783 0.052 20 1 . . . . 71 E N . 25453 1 775 . 1 1 92 92 ARG HA H 1 4.830 0.000 1 1 . . . . 72 R HA . 25453 1 776 . 1 1 92 92 ARG HB2 H 1 2.917 0.003 2 2 . . . . 72 R HB2 . 25453 1 777 . 1 1 92 92 ARG C C 13 174.547 0.000 1 1 . . . . 72 R C . 25453 1 778 . 1 1 92 92 ARG CA C 13 54.223 0.071 2 1 . . . . 72 R CA . 25453 1 779 . 1 1 92 92 ARG CB C 13 31.134 0.259 4 1 . . . . 72 R CB . 25453 1 780 . 1 1 92 92 ARG CG C 13 29.595 0.000 1 1 . . . . 72 R CG . 25453 1 781 . 1 1 93 93 ASN H H 1 9.015 0.016 12 1 . . . . 73 N H . 25453 1 782 . 1 1 93 93 ASN HA H 1 5.042 0.000 1 1 . . . . 73 N HA . 25453 1 783 . 1 1 93 93 ASN C C 13 174.189 0.000 1 1 . . . . 73 N C . 25453 1 784 . 1 1 93 93 ASN CA C 13 55.241 0.371 4 1 . . . . 73 N CA . 25453 1 785 . 1 1 93 93 ASN CB C 13 42.588 1.878 4 1 . . . . 73 N CB . 25453 1 786 . 1 1 93 93 ASN N N 15 128.197 0.025 12 1 . . . . 73 N N . 25453 1 787 . 1 1 94 94 ILE H H 1 8.576 0.011 10 1 . . . . 74 I H . 25453 1 788 . 1 1 94 94 ILE HA H 1 4.451 0.000 1 1 . . . . 74 I HA . 25453 1 789 . 1 1 94 94 ILE HB H 1 2.177 0.000 1 1 . . . . 74 I HB . 25453 1 790 . 1 1 94 94 ILE HG13 H 1 1.445 0.000 1 2 . . . . 74 I HG13 . 25453 1 791 . 1 1 94 94 ILE C C 13 176.721 0.000 1 1 . . . . 74 I C . 25453 1 792 . 1 1 94 94 ILE CG1 C 13 27.054 0.000 1 1 . . . . 74 I CG1 . 25453 1 793 . 1 1 94 94 ILE N N 15 124.623 0.038 10 1 . . . . 74 I N . 25453 1 794 . 1 1 95 95 THR HA H 1 4.299 0.000 1 1 . . . . 75 T HA . 25453 1 795 . 1 1 95 95 THR HB H 1 2.803 1.486 2 1 . . . . 75 T HB . 25453 1 796 . 1 1 95 95 THR C C 13 175.154 0.000 1 1 . . . . 75 T C . 25453 1 797 . 1 1 95 95 THR CA C 13 64.814 0.160 3 1 . . . . 75 T CA . 25453 1 798 . 1 1 95 95 THR CB C 13 68.757 0.067 4 1 . . . . 75 T CB . 25453 1 799 . 1 1 95 95 THR CG2 C 13 22.054 0.000 1 1 . . . . 75 T CG2 . 25453 1 800 . 1 1 96 96 SER H H 1 7.423 0.006 16 1 . . . . 76 S H . 25453 1 801 . 1 1 96 96 SER HA H 1 4.514 0.064 2 1 . . . . 76 S HA . 25453 1 802 . 1 1 96 96 SER HB2 H 1 3.727 0.000 1 2 . . . . 76 S HB2 . 25453 1 803 . 1 1 96 96 SER HB3 H 1 3.730 0.000 1 2 . . . . 76 S HB3 . 25453 1 804 . 1 1 96 96 SER C C 13 172.599 0.000 1 1 . . . . 76 S C . 25453 1 805 . 1 1 96 96 SER CA C 13 57.782 0.595 2 1 . . . . 76 S CA . 25453 1 806 . 1 1 96 96 SER CB C 13 64.301 0.003 2 1 . . . . 76 S CB . 25453 1 807 . 1 1 96 96 SER N N 15 113.547 0.031 16 1 . . . . 76 S N . 25453 1 808 . 1 1 97 97 PHE HB2 H 1 3.196 0.000 1 2 . . . . 77 F HB2 . 25453 1 809 . 1 1 97 97 PHE CB C 13 39.467 0.000 1 1 . . . . 77 F CB . 25453 1 810 . 1 1 98 98 PRO HA H 1 4.431 0.007 3 1 . . . . 78 P HA . 25453 1 811 . 1 1 98 98 PRO HB2 H 1 2.212 0.011 2 2 . . . . 78 P HB2 . 25453 1 812 . 1 1 98 98 PRO HG3 H 1 1.929 0.000 1 2 . . . . 78 P HG3 . 25453 1 813 . 1 1 98 98 PRO C C 13 176.735 0.082 2 1 . . . . 78 P C . 25453 1 814 . 1 1 98 98 PRO CA C 13 62.857 0.048 4 1 . . . . 78 P CA . 25453 1 815 . 1 1 98 98 PRO CB C 13 32.206 0.014 4 1 . . . . 78 P CB . 25453 1 816 . 1 1 98 98 PRO CG C 13 27.436 0.000 1 1 . . . . 78 P CG . 25453 1 817 . 1 1 99 99 PHE H H 1 8.447 0.006 17 1 . . . . 79 F H . 25453 1 818 . 1 1 99 99 PHE HA H 1 4.667 0.237 4 1 . . . . 79 F HA . 25453 1 819 . 1 1 99 99 PHE HB2 H 1 1.944 0.158 2 2 . . . . 79 F HB2 . 25453 1 820 . 1 1 99 99 PHE HB3 H 1 2.735 0.000 1 2 . . . . 79 F HB3 . 25453 1 821 . 1 1 99 99 PHE HD1 H 1 7.308 0.000 1 3 . . . . 79 F HD1 . 25453 1 822 . 1 1 99 99 PHE HE1 H 1 7.091 0.005 2 3 . . . . 79 F HE1 . 25453 1 823 . 1 1 99 99 PHE C C 13 173.832 0.037 2 1 . . . . 79 F C . 25453 1 824 . 1 1 99 99 PHE CA C 13 56.603 0.097 5 1 . . . . 79 F CA . 25453 1 825 . 1 1 99 99 PHE CB C 13 42.303 0.156 5 1 . . . . 79 F CB . 25453 1 826 . 1 1 99 99 PHE CE1 C 13 134.309 0.000 1 3 . . . . 79 F CE1 . 25453 1 827 . 1 1 99 99 PHE N N 15 121.937 0.027 17 1 . . . . 79 F N . 25453 1 828 . 1 1 100 100 SER H H 1 8.220 0.009 19 1 . . . . 80 S H . 25453 1 829 . 1 1 100 100 SER HA H 1 4.971 0.000 1 1 . . . . 80 S HA . 25453 1 830 . 1 1 100 100 SER HB2 H 1 3.858 0.014 3 2 . . . . 80 S HB2 . 25453 1 831 . 1 1 100 100 SER HB3 H 1 3.270 0.443 2 2 . . . . 80 S HB3 . 25453 1 832 . 1 1 100 100 SER C C 13 171.049 0.000 1 1 . . . . 80 S C . 25453 1 833 . 1 1 100 100 SER CA C 13 57.131 0.000 1 1 . . . . 80 S CA . 25453 1 834 . 1 1 100 100 SER CB C 13 58.418 11.497 4 1 . . . . 80 S CB . 25453 1 835 . 1 1 100 100 SER N N 15 115.376 0.024 19 1 . . . . 80 S N . 25453 1 836 . 1 1 101 101 PRO HA H 1 3.994 0.073 3 1 . . . . 81 P HA . 25453 1 837 . 1 1 101 101 PRO HB2 H 1 2.024 0.012 3 2 . . . . 81 P HB2 . 25453 1 838 . 1 1 101 101 PRO HB3 H 1 2.533 0.005 2 2 . . . . 81 P HB3 . 25453 1 839 . 1 1 101 101 PRO HG2 H 1 2.273 0.008 2 2 . . . . 81 P HG2 . 25453 1 840 . 1 1 101 101 PRO HG3 H 1 1.855 0.006 2 2 . . . . 81 P HG3 . 25453 1 841 . 1 1 101 101 PRO HD2 H 1 3.869 0.011 2 2 . . . . 81 P HD2 . 25453 1 842 . 1 1 101 101 PRO HD3 H 1 3.801 0.000 1 2 . . . . 81 P HD3 . 25453 1 843 . 1 1 101 101 PRO C C 13 177.023 0.039 2 1 . . . . 81 P C . 25453 1 844 . 1 1 101 101 PRO CA C 13 64.189 0.075 4 1 . . . . 81 P CA . 25453 1 845 . 1 1 101 101 PRO CB C 13 32.130 0.056 4 1 . . . . 81 P CB . 25453 1 846 . 1 1 101 101 PRO CG C 13 28.285 0.035 3 1 . . . . 81 P CG . 25453 1 847 . 1 1 101 101 PRO CD C 13 51.347 0.049 3 1 . . . . 81 P CD . 25453 1 848 . 1 1 102 102 GLY H H 1 7.162 0.010 24 1 . . . . 82 G H . 25453 1 849 . 1 1 102 102 GLY HA2 H 1 4.183 0.009 4 2 . . . . 82 G HA2 . 25453 1 850 . 1 1 102 102 GLY HA3 H 1 3.839 0.010 3 2 . . . . 82 G HA3 . 25453 1 851 . 1 1 102 102 GLY C C 13 173.900 0.019 3 1 . . . . 82 G C . 25453 1 852 . 1 1 102 102 GLY CA C 13 45.785 0.024 5 1 . . . . 82 G CA . 25453 1 853 . 1 1 102 102 GLY N N 15 112.389 0.036 24 1 . . . . 82 G N . 25453 1 854 . 1 1 103 103 MET H H 1 7.312 0.007 16 1 . . . . 83 M H . 25453 1 855 . 1 1 103 103 MET HA H 1 4.747 0.015 4 1 . . . . 83 M HA . 25453 1 856 . 1 1 103 103 MET HB2 H 1 2.157 0.013 4 2 . . . . 83 M HB2 . 25453 1 857 . 1 1 103 103 MET HB3 H 1 2.251 0.009 4 2 . . . . 83 M HB3 . 25453 1 858 . 1 1 103 103 MET HG2 H 1 2.674 0.000 1 2 . . . . 83 M HG2 . 25453 1 859 . 1 1 103 103 MET HG3 H 1 2.608 0.000 1 2 . . . . 83 M HG3 . 25453 1 860 . 1 1 103 103 MET C C 13 176.323 0.000 1 1 . . . . 83 M C . 25453 1 861 . 1 1 103 103 MET CA C 13 55.420 0.046 5 1 . . . . 83 M CA . 25453 1 862 . 1 1 103 103 MET CB C 13 35.444 0.034 6 1 . . . . 83 M CB . 25453 1 863 . 1 1 103 103 MET CG C 13 31.804 0.000 1 1 . . . . 83 M CG . 25453 1 864 . 1 1 103 103 MET N N 15 117.089 0.044 16 1 . . . . 83 M N . 25453 1 865 . 1 1 104 104 TYR H H 1 8.609 0.006 24 1 . . . . 84 Y H . 25453 1 866 . 1 1 104 104 TYR HA H 1 5.009 0.009 4 1 . . . . 84 Y HA . 25453 1 867 . 1 1 104 104 TYR HB2 H 1 3.193 0.013 3 2 . . . . 84 Y HB2 . 25453 1 868 . 1 1 104 104 TYR HB3 H 1 2.785 0.012 2 2 . . . . 84 Y HB3 . 25453 1 869 . 1 1 104 104 TYR HD1 H 1 6.560 0.000 1 3 . . . . 84 Y HD1 . 25453 1 870 . 1 1 104 104 TYR HD2 H 1 6.750 0.000 1 3 . . . . 84 Y HD2 . 25453 1 871 . 1 1 104 104 TYR HE1 H 1 7.337 0.000 2 3 . . . . 84 Y HE1 . 25453 1 872 . 1 1 104 104 TYR HE2 H 1 6.840 0.004 2 3 . . . . 84 Y HE2 . 25453 1 873 . 1 1 104 104 TYR C C 13 174.831 0.037 3 1 . . . . 84 Y C . 25453 1 874 . 1 1 104 104 TYR CA C 13 57.970 0.035 5 1 . . . . 84 Y CA . 25453 1 875 . 1 1 104 104 TYR CB C 13 39.339 0.050 8 1 . . . . 84 Y CB . 25453 1 876 . 1 1 104 104 TYR CE1 C 13 132.930 0.000 1 3 . . . . 84 Y CE1 . 25453 1 877 . 1 1 104 104 TYR CE2 C 13 133.595 0.000 1 3 . . . . 84 Y CE2 . 25453 1 878 . 1 1 104 104 TYR N N 15 126.161 0.072 24 1 . . . . 84 Y N . 25453 1 879 . 1 1 105 105 PHE H H 1 8.660 0.007 20 1 . . . . 85 F H . 25453 1 880 . 1 1 105 105 PHE HA H 1 5.501 0.008 4 1 . . . . 85 F HA . 25453 1 881 . 1 1 105 105 PHE HB2 H 1 2.724 0.013 3 2 . . . . 85 F HB2 . 25453 1 882 . 1 1 105 105 PHE HB3 H 1 2.948 0.007 3 2 . . . . 85 F HB3 . 25453 1 883 . 1 1 105 105 PHE HD1 H 1 6.519 0.000 1 3 . . . . 85 F HD1 . 25453 1 884 . 1 1 105 105 PHE HE1 H 1 6.968 0.007 2 3 . . . . 85 F HE1 . 25453 1 885 . 1 1 105 105 PHE C C 13 170.923 0.025 3 1 . . . . 85 F C . 25453 1 886 . 1 1 105 105 PHE CA C 13 55.655 0.030 5 1 . . . . 85 F CA . 25453 1 887 . 1 1 105 105 PHE CB C 13 43.372 0.060 6 1 . . . . 85 F CB . 25453 1 888 . 1 1 105 105 PHE CE1 C 13 133.176 0.000 1 3 . . . . 85 F CE1 . 25453 1 889 . 1 1 105 105 PHE N N 15 124.608 0.026 20 1 . . . . 85 F N . 25453 1 890 . 1 1 106 106 GLU H H 1 8.045 0.005 20 1 . . . . 86 E H . 25453 1 891 . 1 1 106 106 GLU HA H 1 4.768 0.008 4 1 . . . . 86 E HA . 25453 1 892 . 1 1 106 106 GLU HB2 H 1 1.941 0.021 4 2 . . . . 86 E HB2 . 25453 1 893 . 1 1 106 106 GLU HG2 H 1 2.183 0.000 1 2 . . . . 86 E HG2 . 25453 1 894 . 1 1 106 106 GLU HG3 H 1 2.174 0.000 1 2 . . . . 86 E HG3 . 25453 1 895 . 1 1 106 106 GLU C C 13 175.178 0.048 3 1 . . . . 86 E C . 25453 1 896 . 1 1 106 106 GLU CA C 13 54.584 0.035 4 1 . . . . 86 E CA . 25453 1 897 . 1 1 106 106 GLU CB C 13 32.263 0.037 5 1 . . . . 86 E CB . 25453 1 898 . 1 1 106 106 GLU CG C 13 36.832 0.022 2 1 . . . . 86 E CG . 25453 1 899 . 1 1 106 106 GLU N N 15 117.170 0.040 20 1 . . . . 86 E N . 25453 1 900 . 1 1 107 107 MET H H 1 9.907 0.008 20 1 . . . . 87 M H . 25453 1 901 . 1 1 107 107 MET HA H 1 5.593 0.015 5 1 . . . . 87 M HA . 25453 1 902 . 1 1 107 107 MET HB2 H 1 2.063 0.002 3 2 . . . . 87 M HB2 . 25453 1 903 . 1 1 107 107 MET HB3 H 1 2.481 0.014 3 2 . . . . 87 M HB3 . 25453 1 904 . 1 1 107 107 MET HG2 H 1 2.361 0.000 1 2 . . . . 87 M HG2 . 25453 1 905 . 1 1 107 107 MET C C 13 173.114 0.035 3 1 . . . . 87 M C . 25453 1 906 . 1 1 107 107 MET CA C 13 54.215 0.082 6 1 . . . . 87 M CA . 25453 1 907 . 1 1 107 107 MET CB C 13 37.393 0.024 4 1 . . . . 87 M CB . 25453 1 908 . 1 1 107 107 MET CG C 13 31.433 0.000 1 1 . . . . 87 M CG . 25453 1 909 . 1 1 107 107 MET N N 15 128.707 0.027 20 1 . . . . 87 M N . 25453 1 910 . 1 1 108 108 ILE H H 1 9.208 0.007 21 1 . . . . 88 I H . 25453 1 911 . 1 1 108 108 ILE HA H 1 4.785 0.010 4 1 . . . . 88 I HA . 25453 1 912 . 1 1 108 108 ILE HB H 1 1.826 0.018 3 1 . . . . 88 I HB . 25453 1 913 . 1 1 108 108 ILE HG12 H 1 1.619 0.013 2 2 . . . . 88 I HG12 . 25453 1 914 . 1 1 108 108 ILE HG13 H 1 1.135 0.010 2 2 . . . . 88 I HG13 . 25453 1 915 . 1 1 108 108 ILE HG21 H 1 0.841 0.000 1 1 . . . . 88 I HG2 . 25453 1 916 . 1 1 108 108 ILE HG22 H 1 0.841 0.000 1 1 . . . . 88 I HG2 . 25453 1 917 . 1 1 108 108 ILE HG23 H 1 0.841 0.000 1 1 . . . . 88 I HG2 . 25453 1 918 . 1 1 108 108 ILE HD11 H 1 0.885 0.025 2 1 . . . . 88 I HD1 . 25453 1 919 . 1 1 108 108 ILE HD12 H 1 0.885 0.025 2 1 . . . . 88 I HD1 . 25453 1 920 . 1 1 108 108 ILE HD13 H 1 0.885 0.025 2 1 . . . . 88 I HD1 . 25453 1 921 . 1 1 108 108 ILE C C 13 175.001 0.058 3 1 . . . . 88 I C . 25453 1 922 . 1 1 108 108 ILE CA C 13 60.688 0.038 4 1 . . . . 88 I CA . 25453 1 923 . 1 1 108 108 ILE CB C 13 40.159 0.111 5 1 . . . . 88 I CB . 25453 1 924 . 1 1 108 108 ILE CG1 C 13 28.084 0.032 3 1 . . . . 88 I CG1 . 25453 1 925 . 1 1 108 108 ILE CG2 C 13 17.946 0.037 2 1 . . . . 88 I CG2 . 25453 1 926 . 1 1 108 108 ILE CD1 C 13 13.425 0.062 2 1 . . . . 88 I CD1 . 25453 1 927 . 1 1 108 108 ILE N N 15 127.337 0.040 21 1 . . . . 88 I N . 25453 1 928 . 1 1 109 109 ILE H H 1 9.620 0.009 22 1 . . . . 89 I H . 25453 1 929 . 1 1 109 109 ILE HA H 1 4.598 0.008 4 1 . . . . 89 I HA . 25453 1 930 . 1 1 109 109 ILE HB H 1 1.884 0.005 2 1 . . . . 89 I HB . 25453 1 931 . 1 1 109 109 ILE HG12 H 1 1.577 0.000 1 2 . . . . 89 I HG12 . 25453 1 932 . 1 1 109 109 ILE HD11 H 1 0.670 0.012 3 1 . . . . 89 I HD1 . 25453 1 933 . 1 1 109 109 ILE HD12 H 1 0.670 0.012 3 1 . . . . 89 I HD1 . 25453 1 934 . 1 1 109 109 ILE HD13 H 1 0.670 0.012 3 1 . . . . 89 I HD1 . 25453 1 935 . 1 1 109 109 ILE C C 13 173.403 0.043 3 1 . . . . 89 I C . 25453 1 936 . 1 1 109 109 ILE CA C 13 60.972 0.066 5 1 . . . . 89 I CA . 25453 1 937 . 1 1 109 109 ILE CB C 13 39.835 0.067 4 1 . . . . 89 I CB . 25453 1 938 . 1 1 109 109 ILE CG1 C 13 27.722 0.000 1 1 . . . . 89 I CG1 . 25453 1 939 . 1 1 109 109 ILE CG2 C 13 18.443 0.000 1 1 . . . . 89 I CG2 . 25453 1 940 . 1 1 109 109 ILE CD1 C 13 16.620 1.782 2 1 . . . . 89 I CD1 . 25453 1 941 . 1 1 109 109 ILE N N 15 128.205 0.029 22 1 . . . . 89 I N . 25453 1 942 . 1 1 110 110 TYR H H 1 9.584 0.007 21 1 . . . . 90 Y H . 25453 1 943 . 1 1 110 110 TYR HA H 1 5.235 0.007 4 1 . . . . 90 Y HA . 25453 1 944 . 1 1 110 110 TYR HB2 H 1 3.059 0.009 3 2 . . . . 90 Y HB2 . 25453 1 945 . 1 1 110 110 TYR HB3 H 1 2.863 0.013 4 2 . . . . 90 Y HB3 . 25453 1 946 . 1 1 110 110 TYR HD1 H 1 6.568 0.000 1 3 . . . . 90 Y HD1 . 25453 1 947 . 1 1 110 110 TYR HE1 H 1 7.087 0.000 1 3 . . . . 90 Y HE1 . 25453 1 948 . 1 1 110 110 TYR C C 13 174.346 0.043 3 1 . . . . 90 Y C . 25453 1 949 . 1 1 110 110 TYR CA C 13 56.454 0.028 5 1 . . . . 90 Y CA . 25453 1 950 . 1 1 110 110 TYR CB C 13 41.764 0.035 7 1 . . . . 90 Y CB . 25453 1 951 . 1 1 110 110 TYR N N 15 128.125 0.031 21 1 . . . . 90 Y N . 25453 1 952 . 1 1 111 111 CYS H H 1 8.667 0.006 19 1 . . . . 91 C H . 25453 1 953 . 1 1 111 111 CYS HA H 1 4.274 0.009 4 1 . . . . 91 C HA . 25453 1 954 . 1 1 111 111 CYS HB2 H 1 3.291 0.011 2 2 . . . . 91 C HB2 . 25453 1 955 . 1 1 111 111 CYS HB3 H 1 2.496 0.000 1 2 . . . . 91 C HB3 . 25453 1 956 . 1 1 111 111 CYS C C 13 170.470 0.003 3 1 . . . . 91 C C . 25453 1 957 . 1 1 111 111 CYS CA C 13 59.372 0.033 5 1 . . . . 91 C CA . 25453 1 958 . 1 1 111 111 CYS CB C 13 28.399 0.026 5 1 . . . . 91 C CB . 25453 1 959 . 1 1 111 111 CYS N N 15 129.726 0.030 19 1 . . . . 91 C N . 25453 1 960 . 1 1 112 112 ASP H H 1 8.448 0.006 19 1 . . . . 92 D H . 25453 1 961 . 1 1 112 112 ASP HA H 1 5.119 0.008 3 1 . . . . 92 D HA . 25453 1 962 . 1 1 112 112 ASP HB2 H 1 2.633 0.012 4 2 . . . . 92 D HB2 . 25453 1 963 . 1 1 112 112 ASP HB3 H 1 3.586 0.008 3 2 . . . . 92 D HB3 . 25453 1 964 . 1 1 112 112 ASP C C 13 175.536 0.049 3 1 . . . . 92 D C . 25453 1 965 . 1 1 112 112 ASP CA C 13 50.965 0.032 4 1 . . . . 92 D CA . 25453 1 966 . 1 1 112 112 ASP CB C 13 44.940 0.012 6 1 . . . . 92 D CB . 25453 1 967 . 1 1 112 112 ASP N N 15 130.502 0.024 19 1 . . . . 92 D N . 25453 1 968 . 1 1 113 113 VAL H H 1 9.653 0.010 19 1 . . . . 93 V H . 25453 1 969 . 1 1 113 113 VAL HA H 1 3.501 0.008 4 1 . . . . 93 V HA . 25453 1 970 . 1 1 113 113 VAL HB H 1 2.022 0.005 3 1 . . . . 93 V HB . 25453 1 971 . 1 1 113 113 VAL HG11 H 1 0.972 0.009 2 2 . . . . 93 V HG1 . 25453 1 972 . 1 1 113 113 VAL HG12 H 1 0.972 0.009 2 2 . . . . 93 V HG1 . 25453 1 973 . 1 1 113 113 VAL HG13 H 1 0.972 0.009 2 2 . . . . 93 V HG1 . 25453 1 974 . 1 1 113 113 VAL HG21 H 1 1.164 0.060 2 2 . . . . 93 V HG2 . 25453 1 975 . 1 1 113 113 VAL HG22 H 1 1.164 0.060 2 2 . . . . 93 V HG2 . 25453 1 976 . 1 1 113 113 VAL HG23 H 1 1.164 0.060 2 2 . . . . 93 V HG2 . 25453 1 977 . 1 1 113 113 VAL C C 13 177.635 0.056 3 1 . . . . 93 V C . 25453 1 978 . 1 1 113 113 VAL CA C 13 67.037 0.038 5 1 . . . . 93 V CA . 25453 1 979 . 1 1 113 113 VAL CB C 13 32.083 0.214 4 1 . . . . 93 V CB . 25453 1 980 . 1 1 113 113 VAL CG1 C 13 21.715 0.395 2 2 . . . . 93 V CG1 . 25453 1 981 . 1 1 113 113 VAL CG2 C 13 21.520 0.056 2 2 . . . . 93 V CG2 . 25453 1 982 . 1 1 113 113 VAL N N 15 119.813 0.033 19 1 . . . . 93 V N . 25453 1 983 . 1 1 114 114 ARG H H 1 8.748 0.006 21 1 . . . . 94 R H . 25453 1 984 . 1 1 114 114 ARG HA H 1 4.602 0.045 4 1 . . . . 94 R HA . 25453 1 985 . 1 1 114 114 ARG HB2 H 1 1.824 0.008 3 2 . . . . 94 R HB2 . 25453 1 986 . 1 1 114 114 ARG HB3 H 1 1.729 0.000 1 2 . . . . 94 R HB3 . 25453 1 987 . 1 1 114 114 ARG HG3 H 1 1.624 0.000 1 2 . . . . 94 R HG3 . 25453 1 988 . 1 1 114 114 ARG HD2 H 1 3.213 0.000 1 2 . . . . 94 R HD2 . 25453 1 989 . 1 1 114 114 ARG C C 13 176.505 0.022 3 1 . . . . 94 R C . 25453 1 990 . 1 1 114 114 ARG CA C 13 56.298 0.061 5 1 . . . . 94 R CA . 25453 1 991 . 1 1 114 114 ARG CB C 13 31.155 0.493 4 1 . . . . 94 R CB . 25453 1 992 . 1 1 114 114 ARG CG C 13 28.020 0.000 1 1 . . . . 94 R CG . 25453 1 993 . 1 1 114 114 ARG CD C 13 43.156 0.000 1 1 . . . . 94 R CD . 25453 1 994 . 1 1 114 114 ARG N N 15 113.202 0.035 21 1 . . . . 94 R N . 25453 1 995 . 1 1 115 115 GLU H H 1 6.984 0.006 21 1 . . . . 95 E H . 25453 1 996 . 1 1 115 115 GLU HA H 1 4.121 0.009 4 1 . . . . 95 E HA . 25453 1 997 . 1 1 115 115 GLU HB2 H 1 2.049 0.005 2 2 . . . . 95 E HB2 . 25453 1 998 . 1 1 115 115 GLU HB3 H 1 1.547 0.008 2 2 . . . . 95 E HB3 . 25453 1 999 . 1 1 115 115 GLU HG2 H 1 1.882 0.010 2 2 . . . . 95 E HG2 . 25453 1 1000 . 1 1 115 115 GLU C C 13 175.026 0.038 3 1 . . . . 95 E C . 25453 1 1001 . 1 1 115 115 GLU CA C 13 53.933 0.015 5 1 . . . . 95 E CA . 25453 1 1002 . 1 1 115 115 GLU CB C 13 31.807 0.019 4 1 . . . . 95 E CB . 25453 1 1003 . 1 1 115 115 GLU CG C 13 34.019 0.017 2 1 . . . . 95 E CG . 25453 1 1004 . 1 1 115 115 GLU N N 15 115.387 0.045 21 1 . . . . 95 E N . 25453 1 1005 . 1 1 116 116 PHE H H 1 8.709 0.006 20 1 . . . . 96 F H . 25453 1 1006 . 1 1 116 116 PHE HA H 1 5.438 0.007 4 1 . . . . 96 F HA . 25453 1 1007 . 1 1 116 116 PHE HB2 H 1 2.812 0.012 3 2 . . . . 96 F HB2 . 25453 1 1008 . 1 1 116 116 PHE HE1 H 1 6.130 0.000 1 3 . . . . 96 F HE1 . 25453 1 1009 . 1 1 116 116 PHE C C 13 176.452 0.050 3 1 . . . . 96 F C . 25453 1 1010 . 1 1 116 116 PHE CA C 13 58.217 0.034 5 1 . . . . 96 F CA . 25453 1 1011 . 1 1 116 116 PHE CB C 13 42.004 0.026 5 1 . . . . 96 F CB . 25453 1 1012 . 1 1 116 116 PHE N N 15 115.898 0.029 20 1 . . . . 96 F N . 25453 1 1013 . 1 1 117 117 LYS H H 1 9.860 0.007 18 1 . . . . 97 K H . 25453 1 1014 . 1 1 117 117 LYS HA H 1 5.102 0.007 4 1 . . . . 97 K HA . 25453 1 1015 . 1 1 117 117 LYS HB2 H 1 2.136 0.007 3 2 . . . . 97 K HB2 . 25453 1 1016 . 1 1 117 117 LYS HG2 H 1 1.664 0.000 1 2 . . . . 97 K HG2 . 25453 1 1017 . 1 1 117 117 LYS HD2 H 1 1.534 0.014 2 2 . . . . 97 K HD2 . 25453 1 1018 . 1 1 117 117 LYS HD3 H 1 1.704 0.000 1 2 . . . . 97 K HD3 . 25453 1 1019 . 1 1 117 117 LYS C C 13 175.321 0.034 3 1 . . . . 97 K C . 25453 1 1020 . 1 1 117 117 LYS CA C 13 56.084 0.040 5 1 . . . . 97 K CA . 25453 1 1021 . 1 1 117 117 LYS CB C 13 35.871 0.034 4 1 . . . . 97 K CB . 25453 1 1022 . 1 1 117 117 LYS CG C 13 26.505 0.001 2 1 . . . . 97 K CG . 25453 1 1023 . 1 1 117 117 LYS CD C 13 28.165 1.624 2 1 . . . . 97 K CD . 25453 1 1024 . 1 1 117 117 LYS CE C 13 42.437 0.000 1 1 . . . . 97 K CE . 25453 1 1025 . 1 1 117 117 LYS N N 15 121.355 0.034 18 1 . . . . 97 K N . 25453 1 1026 . 1 1 118 118 VAL H H 1 8.849 0.006 22 1 . . . . 98 V H . 25453 1 1027 . 1 1 118 118 VAL HA H 1 5.429 0.001 2 1 . . . . 98 V HA . 25453 1 1028 . 1 1 118 118 VAL HB H 1 1.772 0.000 1 1 . . . . 98 V HB . 25453 1 1029 . 1 1 118 118 VAL HG11 H 1 0.849 0.000 1 2 . . . . 98 V HG1 . 25453 1 1030 . 1 1 118 118 VAL HG12 H 1 0.849 0.000 1 2 . . . . 98 V HG1 . 25453 1 1031 . 1 1 118 118 VAL HG13 H 1 0.849 0.000 1 2 . . . . 98 V HG1 . 25453 1 1032 . 1 1 118 118 VAL HG21 H 1 0.937 0.000 1 2 . . . . 98 V HG2 . 25453 1 1033 . 1 1 118 118 VAL HG22 H 1 0.937 0.000 1 2 . . . . 98 V HG2 . 25453 1 1034 . 1 1 118 118 VAL HG23 H 1 0.937 0.000 1 2 . . . . 98 V HG2 . 25453 1 1035 . 1 1 118 118 VAL C C 13 173.654 0.000 1 1 . . . . 98 V C . 25453 1 1036 . 1 1 118 118 VAL CA C 13 60.641 0.034 5 1 . . . . 98 V CA . 25453 1 1037 . 1 1 118 118 VAL CB C 13 34.628 0.069 5 1 . . . . 98 V CB . 25453 1 1038 . 1 1 118 118 VAL CG1 C 13 21.479 0.193 3 2 . . . . 98 V CG1 . 25453 1 1039 . 1 1 118 118 VAL CG2 C 13 21.443 0.345 3 2 . . . . 98 V CG2 . 25453 1 1040 . 1 1 118 118 VAL N N 15 123.536 0.038 22 1 . . . . 98 V N . 25453 1 1041 . 1 1 119 119 ALA H H 1 9.194 0.005 17 1 . . . . 99 A H . 25453 1 1042 . 1 1 119 119 ALA HA H 1 5.115 0.005 4 1 . . . . 99 A HA . 25453 1 1043 . 1 1 119 119 ALA HB1 H 1 1.308 0.010 4 1 . . . . 99 A HB . 25453 1 1044 . 1 1 119 119 ALA HB2 H 1 1.308 0.010 4 1 . . . . 99 A HB . 25453 1 1045 . 1 1 119 119 ALA HB3 H 1 1.308 0.010 4 1 . . . . 99 A HB . 25453 1 1046 . 1 1 119 119 ALA C C 13 176.535 0.000 2 1 . . . . 99 A C . 25453 1 1047 . 1 1 119 119 ALA CA C 13 50.769 0.048 5 1 . . . . 99 A CA . 25453 1 1048 . 1 1 119 119 ALA CB C 13 22.250 0.027 5 1 . . . . 99 A CB . 25453 1 1049 . 1 1 119 119 ALA N N 15 130.802 0.058 17 1 . . . . 99 A N . 25453 1 1050 . 1 1 120 120 VAL H H 1 8.368 0.005 18 1 . . . . 100 V H . 25453 1 1051 . 1 1 120 120 VAL HA H 1 4.861 0.009 4 1 . . . . 100 V HA . 25453 1 1052 . 1 1 120 120 VAL HB H 1 1.707 0.014 3 1 . . . . 100 V HB . 25453 1 1053 . 1 1 120 120 VAL HG11 H 1 0.401 0.011 2 2 . . . . 100 V HG1 . 25453 1 1054 . 1 1 120 120 VAL HG12 H 1 0.401 0.011 2 2 . . . . 100 V HG1 . 25453 1 1055 . 1 1 120 120 VAL HG13 H 1 0.401 0.011 2 2 . . . . 100 V HG1 . 25453 1 1056 . 1 1 120 120 VAL HG21 H 1 0.712 0.010 2 2 . . . . 100 V HG2 . 25453 1 1057 . 1 1 120 120 VAL HG22 H 1 0.712 0.010 2 2 . . . . 100 V HG2 . 25453 1 1058 . 1 1 120 120 VAL HG23 H 1 0.712 0.010 2 2 . . . . 100 V HG2 . 25453 1 1059 . 1 1 120 120 VAL C C 13 175.669 0.059 2 1 . . . . 100 V C . 25453 1 1060 . 1 1 120 120 VAL CA C 13 61.314 0.045 5 1 . . . . 100 V CA . 25453 1 1061 . 1 1 120 120 VAL CB C 13 33.797 0.039 5 1 . . . . 100 V CB . 25453 1 1062 . 1 1 120 120 VAL CG1 C 13 21.336 0.000 1 2 . . . . 100 V CG1 . 25453 1 1063 . 1 1 120 120 VAL CG2 C 13 21.389 0.004 2 2 . . . . 100 V CG2 . 25453 1 1064 . 1 1 120 120 VAL N N 15 119.762 0.033 18 1 . . . . 100 V N . 25453 1 1065 . 1 1 121 121 ASN H H 1 9.748 0.007 18 1 . . . . 101 N H . 25453 1 1066 . 1 1 121 121 ASN HA H 1 4.580 0.007 4 1 . . . . 101 N HA . 25453 1 1067 . 1 1 121 121 ASN HB2 H 1 3.141 0.000 1 2 . . . . 101 N HB2 . 25453 1 1068 . 1 1 121 121 ASN HB3 H 1 2.933 0.000 1 2 . . . . 101 N HB3 . 25453 1 1069 . 1 1 121 121 ASN C C 13 175.206 0.022 3 1 . . . . 101 N C . 25453 1 1070 . 1 1 121 121 ASN CA C 13 54.293 0.058 5 1 . . . . 101 N CA . 25453 1 1071 . 1 1 121 121 ASN CB C 13 36.327 0.025 4 1 . . . . 101 N CB . 25453 1 1072 . 1 1 121 121 ASN N N 15 127.673 0.034 18 1 . . . . 101 N N . 25453 1 1073 . 1 1 122 122 GLY H H 1 9.007 0.007 17 1 . . . . 102 G H . 25453 1 1074 . 1 1 122 122 GLY HA2 H 1 4.234 0.057 5 2 . . . . 102 G HA2 . 25453 1 1075 . 1 1 122 122 GLY HA3 H 1 3.809 0.166 4 2 . . . . 102 G HA3 . 25453 1 1076 . 1 1 122 122 GLY C C 13 173.986 0.081 2 1 . . . . 102 G C . 25453 1 1077 . 1 1 122 122 GLY CA C 13 45.414 0.108 8 1 . . . . 102 G CA . 25453 1 1078 . 1 1 122 122 GLY N N 15 103.004 0.036 17 1 . . . . 102 G N . 25453 1 1079 . 1 1 123 123 VAL H H 1 8.008 0.008 15 1 . . . . 103 V H . 25453 1 1080 . 1 1 123 123 VAL HA H 1 4.571 0.000 1 1 . . . . 103 V HA . 25453 1 1081 . 1 1 123 123 VAL HB H 1 1.564 0.000 1 1 . . . . 103 V HB . 25453 1 1082 . 1 1 123 123 VAL HG11 H 1 0.237 0.000 1 2 . . . . 103 V HG1 . 25453 1 1083 . 1 1 123 123 VAL HG12 H 1 0.237 0.000 1 2 . . . . 103 V HG1 . 25453 1 1084 . 1 1 123 123 VAL HG13 H 1 0.237 0.000 1 2 . . . . 103 V HG1 . 25453 1 1085 . 1 1 123 123 VAL HG21 H 1 0.576 0.000 1 2 . . . . 103 V HG2 . 25453 1 1086 . 1 1 123 123 VAL HG22 H 1 0.576 0.000 1 2 . . . . 103 V HG2 . 25453 1 1087 . 1 1 123 123 VAL HG23 H 1 0.576 0.000 1 2 . . . . 103 V HG2 . 25453 1 1088 . 1 1 123 123 VAL C C 13 176.544 0.129 3 1 . . . . 103 V C . 25453 1 1089 . 1 1 123 123 VAL CA C 13 54.937 0.046 5 1 . . . . 103 V CA . 25453 1 1090 . 1 1 123 123 VAL CB C 13 43.292 0.061 4 1 . . . . 103 V CB . 25453 1 1091 . 1 1 123 123 VAL CG1 C 13 26.256 0.000 1 2 . . . . 103 V CG1 . 25453 1 1092 . 1 1 123 123 VAL CG2 C 13 23.672 0.000 1 2 . . . . 103 V CG2 . 25453 1 1093 . 1 1 123 123 VAL N N 15 120.614 0.057 15 1 . . . . 103 V N . 25453 1 1094 . 1 1 124 124 HIS H H 1 8.260 0.006 11 1 . . . . 104 H H . 25453 1 1095 . 1 1 124 124 HIS HA H 1 4.254 0.000 1 1 . . . . 104 H HA . 25453 1 1096 . 1 1 124 124 HIS HB2 H 1 3.231 0.228 2 2 . . . . 104 H HB2 . 25453 1 1097 . 1 1 124 124 HIS HB3 H 1 3.322 0.000 1 2 . . . . 104 H HB3 . 25453 1 1098 . 1 1 124 124 HIS C C 13 175.631 0.619 2 1 . . . . 104 H C . 25453 1 1099 . 1 1 124 124 HIS CA C 13 59.614 0.101 4 1 . . . . 104 H CA . 25453 1 1100 . 1 1 124 124 HIS CB C 13 30.608 0.420 5 1 . . . . 104 H CB . 25453 1 1101 . 1 1 124 124 HIS N N 15 121.289 0.088 11 1 . . . . 104 H N . 25453 1 1102 . 1 1 125 125 SER H H 1 9.048 0.005 14 1 . . . . 105 S H . 25453 1 1103 . 1 1 125 125 SER HB2 H 1 3.532 0.000 1 2 . . . . 105 S HB2 . 25453 1 1104 . 1 1 125 125 SER C C 13 173.702 0.173 2 1 . . . . 105 S C . 25453 1 1105 . 1 1 125 125 SER CA C 13 59.629 0.000 1 1 . . . . 105 S CA . 25453 1 1106 . 1 1 125 125 SER CB C 13 65.918 0.000 1 1 . . . . 105 S CB . 25453 1 1107 . 1 1 125 125 SER N N 15 122.763 0.026 14 1 . . . . 105 S N . 25453 1 1108 . 1 1 126 126 LEU HA H 1 4.508 0.006 3 1 . . . . 106 L HA . 25453 1 1109 . 1 1 126 126 LEU HB2 H 1 1.241 0.000 1 2 . . . . 106 L HB2 . 25453 1 1110 . 1 1 126 126 LEU HB3 H 1 1.792 0.000 1 2 . . . . 106 L HB3 . 25453 1 1111 . 1 1 126 126 LEU HG H 1 1.312 0.082 2 1 . . . . 106 L HG . 25453 1 1112 . 1 1 126 126 LEU HD11 H 1 0.291 0.000 1 2 . . . . 106 L HD1 . 25453 1 1113 . 1 1 126 126 LEU HD12 H 1 0.291 0.000 1 2 . . . . 106 L HD1 . 25453 1 1114 . 1 1 126 126 LEU HD13 H 1 0.291 0.000 1 2 . . . . 106 L HD1 . 25453 1 1115 . 1 1 126 126 LEU HD21 H 1 0.036 0.267 2 2 . . . . 106 L HD2 . 25453 1 1116 . 1 1 126 126 LEU HD22 H 1 0.036 0.267 2 2 . . . . 106 L HD2 . 25453 1 1117 . 1 1 126 126 LEU HD23 H 1 0.036 0.267 2 2 . . . . 106 L HD2 . 25453 1 1118 . 1 1 126 126 LEU C C 13 173.645 0.008 2 1 . . . . 106 L C . 25453 1 1119 . 1 1 126 126 LEU CA C 13 54.922 0.023 3 1 . . . . 106 L CA . 25453 1 1120 . 1 1 126 126 LEU CB C 13 42.768 0.043 3 1 . . . . 106 L CB . 25453 1 1121 . 1 1 126 126 LEU CG C 13 26.010 0.738 2 1 . . . . 106 L CG . 25453 1 1122 . 1 1 126 126 LEU CD1 C 13 25.331 0.000 1 2 . . . . 106 L CD1 . 25453 1 1123 . 1 1 126 126 LEU CD2 C 13 26.157 0.887 2 2 . . . . 106 L CD2 . 25453 1 1124 . 1 1 127 127 GLU H H 1 8.438 0.007 21 1 . . . . 107 E H . 25453 1 1125 . 1 1 127 127 GLU HA H 1 5.439 0.010 4 1 . . . . 107 E HA . 25453 1 1126 . 1 1 127 127 GLU HB2 H 1 1.999 0.016 4 2 . . . . 107 E HB2 . 25453 1 1127 . 1 1 127 127 GLU HB3 H 1 2.143 0.134 2 2 . . . . 107 E HB3 . 25453 1 1128 . 1 1 127 127 GLU HG2 H 1 2.262 0.000 1 2 . . . . 107 E HG2 . 25453 1 1129 . 1 1 127 127 GLU HG3 H 1 2.300 0.000 1 2 . . . . 107 E HG3 . 25453 1 1130 . 1 1 127 127 GLU C C 13 175.406 0.056 3 1 . . . . 107 E C . 25453 1 1131 . 1 1 127 127 GLU CA C 13 54.244 0.075 5 1 . . . . 107 E CA . 25453 1 1132 . 1 1 127 127 GLU CB C 13 33.064 0.078 6 1 . . . . 107 E CB . 25453 1 1133 . 1 1 127 127 GLU CG C 13 36.180 0.016 2 1 . . . . 107 E CG . 25453 1 1134 . 1 1 127 127 GLU N N 15 117.812 0.063 21 1 . . . . 107 E N . 25453 1 1135 . 1 1 128 128 TYR H H 1 9.182 0.010 21 1 . . . . 108 Y H . 25453 1 1136 . 1 1 128 128 TYR HA H 1 4.847 0.007 4 1 . . . . 108 Y HA . 25453 1 1137 . 1 1 128 128 TYR HB2 H 1 2.976 0.011 4 2 . . . . 108 Y HB2 . 25453 1 1138 . 1 1 128 128 TYR HD1 H 1 6.621 0.000 1 3 . . . . 108 Y HD1 . 25453 1 1139 . 1 1 128 128 TYR HE1 H 1 7.039 0.004 2 3 . . . . 108 Y HE1 . 25453 1 1140 . 1 1 128 128 TYR C C 13 174.279 0.062 3 1 . . . . 108 Y C . 25453 1 1141 . 1 1 128 128 TYR CA C 13 57.040 0.019 4 1 . . . . 108 Y CA . 25453 1 1142 . 1 1 128 128 TYR CB C 13 41.771 0.030 7 1 . . . . 108 Y CB . 25453 1 1143 . 1 1 128 128 TYR CE1 C 13 133.793 0.000 1 3 . . . . 108 Y CE1 . 25453 1 1144 . 1 1 128 128 TYR N N 15 125.616 0.030 21 1 . . . . 108 Y N . 25453 1 1145 . 1 1 129 129 LYS H H 1 9.199 0.007 17 1 . . . . 109 K H . 25453 1 1146 . 1 1 129 129 LYS HA H 1 4.069 0.008 4 1 . . . . 109 K HA . 25453 1 1147 . 1 1 129 129 LYS HB2 H 1 1.704 0.000 1 2 . . . . 109 K HB2 . 25453 1 1148 . 1 1 129 129 LYS HB3 H 1 1.703 0.008 3 2 . . . . 109 K HB3 . 25453 1 1149 . 1 1 129 129 LYS HG2 H 1 1.460 0.040 2 2 . . . . 109 K HG2 . 25453 1 1150 . 1 1 129 129 LYS HG3 H 1 1.502 0.000 1 2 . . . . 109 K HG3 . 25453 1 1151 . 1 1 129 129 LYS C C 13 176.412 0.075 3 1 . . . . 109 K C . 25453 1 1152 . 1 1 129 129 LYS CA C 13 57.049 0.051 5 1 . . . . 109 K CA . 25453 1 1153 . 1 1 129 129 LYS CB C 13 32.347 0.029 5 1 . . . . 109 K CB . 25453 1 1154 . 1 1 129 129 LYS CG C 13 26.579 1.711 3 1 . . . . 109 K CG . 25453 1 1155 . 1 1 129 129 LYS CD C 13 29.056 0.000 1 1 . . . . 109 K CD . 25453 1 1156 . 1 1 129 129 LYS N N 15 130.696 0.052 17 1 . . . . 109 K N . 25453 1 1157 . 1 1 130 130 HIS H H 1 7.213 0.006 21 1 . . . . 110 H H . 25453 1 1158 . 1 1 130 130 HIS HA H 1 4.649 0.015 4 1 . . . . 110 H HA . 25453 1 1159 . 1 1 130 130 HIS HB2 H 1 2.685 0.010 3 2 . . . . 110 H HB2 . 25453 1 1160 . 1 1 130 130 HIS HB3 H 1 3.092 0.000 1 2 . . . . 110 H HB3 . 25453 1 1161 . 1 1 130 130 HIS HD2 H 1 7.603 0.000 1 1 . . . . 110 H HD2 . 25453 1 1162 . 1 1 130 130 HIS HE1 H 1 7.608 0.000 1 1 . . . . 110 H HE1 . 25453 1 1163 . 1 1 130 130 HIS C C 13 177.260 0.056 3 1 . . . . 110 H C . 25453 1 1164 . 1 1 130 130 HIS CA C 13 58.551 0.116 6 1 . . . . 110 H CA . 25453 1 1165 . 1 1 130 130 HIS CB C 13 31.241 0.072 7 1 . . . . 110 H CB . 25453 1 1166 . 1 1 130 130 HIS N N 15 117.953 0.030 21 1 . . . . 110 H N . 25453 1 1167 . 1 1 131 131 ARG H H 1 9.213 0.008 19 1 . . . . 111 R H . 25453 1 1168 . 1 1 131 131 ARG HA H 1 4.661 0.302 4 1 . . . . 111 R HA . 25453 1 1169 . 1 1 131 131 ARG HB2 H 1 1.995 0.008 2 2 . . . . 111 R HB2 . 25453 1 1170 . 1 1 131 131 ARG HG2 H 1 1.659 0.000 1 2 . . . . 111 R HG2 . 25453 1 1171 . 1 1 131 131 ARG HG3 H 1 1.669 0.000 1 2 . . . . 111 R HG3 . 25453 1 1172 . 1 1 131 131 ARG C C 13 176.232 0.077 3 1 . . . . 111 R C . 25453 1 1173 . 1 1 131 131 ARG CA C 13 57.397 0.077 4 1 . . . . 111 R CA . 25453 1 1174 . 1 1 131 131 ARG CB C 13 32.541 0.030 4 1 . . . . 111 R CB . 25453 1 1175 . 1 1 131 131 ARG CG C 13 26.830 0.000 1 1 . . . . 111 R CG . 25453 1 1176 . 1 1 131 131 ARG CD C 13 43.950 0.853 2 1 . . . . 111 R CD . 25453 1 1177 . 1 1 131 131 ARG N N 15 125.157 0.093 19 1 . . . . 111 R N . 25453 1 1178 . 1 1 132 132 PHE H H 1 8.740 0.006 21 1 . . . . 112 F H . 25453 1 1179 . 1 1 132 132 PHE HA H 1 4.620 0.009 3 1 . . . . 112 F HA . 25453 1 1180 . 1 1 132 132 PHE HB2 H 1 3.178 0.018 2 2 . . . . 112 F HB2 . 25453 1 1181 . 1 1 132 132 PHE HB3 H 1 2.975 0.129 4 2 . . . . 112 F HB3 . 25453 1 1182 . 1 1 132 132 PHE C C 13 175.451 0.000 1 1 . . . . 112 F C . 25453 1 1183 . 1 1 132 132 PHE CA C 13 57.206 0.051 4 1 . . . . 112 F CA . 25453 1 1184 . 1 1 132 132 PHE CB C 13 39.798 0.025 4 1 . . . . 112 F CB . 25453 1 1185 . 1 1 132 132 PHE N N 15 122.287 0.139 21 1 . . . . 112 F N . 25453 1 1186 . 1 1 133 133 LYS H H 1 8.214 0.008 20 1 . . . . 113 K H . 25453 1 1187 . 1 1 133 133 LYS HA H 1 3.871 0.008 4 1 . . . . 113 K HA . 25453 1 1188 . 1 1 133 133 LYS HB2 H 1 1.744 0.008 3 2 . . . . 113 K HB2 . 25453 1 1189 . 1 1 133 133 LYS HB3 H 1 1.542 0.000 1 2 . . . . 113 K HB3 . 25453 1 1190 . 1 1 133 133 LYS HG2 H 1 1.311 0.000 1 2 . . . . 113 K HG2 . 25453 1 1191 . 1 1 133 133 LYS HG3 H 1 1.478 0.000 1 2 . . . . 113 K HG3 . 25453 1 1192 . 1 1 133 133 LYS HD2 H 1 1.714 0.000 1 2 . . . . 113 K HD2 . 25453 1 1193 . 1 1 133 133 LYS HD3 H 1 1.551 0.000 1 2 . . . . 113 K HD3 . 25453 1 1194 . 1 1 133 133 LYS HE2 H 1 2.985 0.000 1 2 . . . . 113 K HE2 . 25453 1 1195 . 1 1 133 133 LYS C C 13 177.018 0.042 3 1 . . . . 113 K C . 25453 1 1196 . 1 1 133 133 LYS CA C 13 57.587 0.059 5 1 . . . . 113 K CA . 25453 1 1197 . 1 1 133 133 LYS CB C 13 32.507 0.034 5 1 . . . . 113 K CB . 25453 1 1198 . 1 1 133 133 LYS CG C 13 24.984 0.000 1 1 . . . . 113 K CG . 25453 1 1199 . 1 1 133 133 LYS CD C 13 28.504 0.062 2 1 . . . . 113 K CD . 25453 1 1200 . 1 1 133 133 LYS CE C 13 42.220 0.000 1 1 . . . . 113 K CE . 25453 1 1201 . 1 1 133 133 LYS N N 15 125.014 0.088 20 1 . . . . 113 K N . 25453 1 1202 . 1 1 134 134 GLU H H 1 6.417 0.010 25 1 . . . . 114 E H . 25453 1 1203 . 1 1 134 134 GLU HA H 1 4.306 0.007 4 1 . . . . 114 E HA . 25453 1 1204 . 1 1 134 134 GLU HB2 H 1 1.868 0.040 3 2 . . . . 114 E HB2 . 25453 1 1205 . 1 1 134 134 GLU HB3 H 1 1.467 0.004 3 2 . . . . 114 E HB3 . 25453 1 1206 . 1 1 134 134 GLU HG2 H 1 2.019 0.000 1 2 . . . . 114 E HG2 . 25453 1 1207 . 1 1 134 134 GLU C C 13 175.949 0.032 3 1 . . . . 114 E C . 25453 1 1208 . 1 1 134 134 GLU CA C 13 54.609 0.044 5 1 . . . . 114 E CA . 25453 1 1209 . 1 1 134 134 GLU CB C 13 26.987 0.020 4 1 . . . . 114 E CB . 25453 1 1210 . 1 1 134 134 GLU CG C 13 36.200 0.000 1 1 . . . . 114 E CG . 25453 1 1211 . 1 1 134 134 GLU N N 15 120.245 0.054 25 1 . . . . 114 E N . 25453 1 1212 . 1 1 135 135 LEU H H 1 7.609 0.007 23 1 . . . . 115 L H . 25453 1 1213 . 1 1 135 135 LEU HA H 1 3.653 0.009 4 1 . . . . 115 L HA . 25453 1 1214 . 1 1 135 135 LEU HB2 H 1 0.842 0.009 3 2 . . . . 115 L HB2 . 25453 1 1215 . 1 1 135 135 LEU HB3 H 1 1.701 0.013 2 2 . . . . 115 L HB3 . 25453 1 1216 . 1 1 135 135 LEU HG H 1 1.358 0.000 1 1 . . . . 115 L HG . 25453 1 1217 . 1 1 135 135 LEU HD11 H 1 0.367 0.014 2 2 . . . . 115 L HD1 . 25453 1 1218 . 1 1 135 135 LEU HD12 H 1 0.367 0.014 2 2 . . . . 115 L HD1 . 25453 1 1219 . 1 1 135 135 LEU HD13 H 1 0.367 0.014 2 2 . . . . 115 L HD1 . 25453 1 1220 . 1 1 135 135 LEU HD21 H 1 -0.134 0.000 1 2 . . . . 115 L HD2 . 25453 1 1221 . 1 1 135 135 LEU HD22 H 1 -0.134 0.000 1 2 . . . . 115 L HD2 . 25453 1 1222 . 1 1 135 135 LEU HD23 H 1 -0.134 0.000 1 2 . . . . 115 L HD2 . 25453 1 1223 . 1 1 135 135 LEU C C 13 177.736 0.040 3 1 . . . . 115 L C . 25453 1 1224 . 1 1 135 135 LEU CA C 13 58.407 0.054 5 1 . . . . 115 L CA . 25453 1 1225 . 1 1 135 135 LEU CB C 13 40.989 0.037 4 1 . . . . 115 L CB . 25453 1 1226 . 1 1 135 135 LEU CG C 13 26.517 0.000 1 1 . . . . 115 L CG . 25453 1 1227 . 1 1 135 135 LEU CD1 C 13 25.154 0.000 1 2 . . . . 115 L CD1 . 25453 1 1228 . 1 1 135 135 LEU CD2 C 13 22.686 2.325 2 2 . . . . 115 L CD2 . 25453 1 1229 . 1 1 135 135 LEU N N 15 122.414 0.041 23 1 . . . . 115 L N . 25453 1 1230 . 1 1 136 136 SER H H 1 8.065 0.006 24 1 . . . . 116 S H . 25453 1 1231 . 1 1 136 136 SER HA H 1 4.506 0.015 4 1 . . . . 116 S HA . 25453 1 1232 . 1 1 136 136 SER HB2 H 1 4.033 0.017 3 2 . . . . 116 S HB2 . 25453 1 1233 . 1 1 136 136 SER HB3 H 1 3.954 0.010 3 2 . . . . 116 S HB3 . 25453 1 1234 . 1 1 136 136 SER C C 13 175.518 0.048 2 1 . . . . 116 S C . 25453 1 1235 . 1 1 136 136 SER CA C 13 59.992 0.051 4 1 . . . . 116 S CA . 25453 1 1236 . 1 1 136 136 SER CB C 13 62.857 0.021 6 1 . . . . 116 S CB . 25453 1 1237 . 1 1 136 136 SER N N 15 108.116 0.042 24 1 . . . . 116 S N . 25453 1 1238 . 1 1 137 137 SER H H 1 8.142 0.005 16 1 . . . . 117 S H . 25453 1 1239 . 1 1 137 137 SER HA H 1 4.627 0.011 4 1 . . . . 117 S HA . 25453 1 1240 . 1 1 137 137 SER HB2 H 1 4.135 0.146 3 2 . . . . 117 S HB2 . 25453 1 1241 . 1 1 137 137 SER C C 13 174.226 0.018 2 1 . . . . 117 S C . 25453 1 1242 . 1 1 137 137 SER CA C 13 59.503 0.051 5 1 . . . . 117 S CA . 25453 1 1243 . 1 1 137 137 SER CB C 13 64.150 0.036 5 1 . . . . 117 S CB . 25453 1 1244 . 1 1 137 137 SER N N 15 116.668 0.032 16 1 . . . . 117 S N . 25453 1 1245 . 1 1 138 138 ILE H H 1 8.090 0.007 16 1 . . . . 118 I H . 25453 1 1246 . 1 1 138 138 ILE HA H 1 3.764 0.009 4 1 . . . . 118 I HA . 25453 1 1247 . 1 1 138 138 ILE HB H 1 2.080 0.133 4 1 . . . . 118 I HB . 25453 1 1248 . 1 1 138 138 ILE HG12 H 1 1.518 0.000 1 2 . . . . 118 I HG12 . 25453 1 1249 . 1 1 138 138 ILE HG13 H 1 1.101 0.000 1 2 . . . . 118 I HG13 . 25453 1 1250 . 1 1 138 138 ILE HG21 H 1 0.794 0.009 2 1 . . . . 118 I HG2 . 25453 1 1251 . 1 1 138 138 ILE HG22 H 1 0.794 0.009 2 1 . . . . 118 I HG2 . 25453 1 1252 . 1 1 138 138 ILE HG23 H 1 0.794 0.009 2 1 . . . . 118 I HG2 . 25453 1 1253 . 1 1 138 138 ILE HD11 H 1 1.047 0.000 1 1 . . . . 118 I HD1 . 25453 1 1254 . 1 1 138 138 ILE HD12 H 1 1.047 0.000 1 1 . . . . 118 I HD1 . 25453 1 1255 . 1 1 138 138 ILE HD13 H 1 1.047 0.000 1 1 . . . . 118 I HD1 . 25453 1 1256 . 1 1 138 138 ILE C C 13 174.359 0.040 3 1 . . . . 118 I C . 25453 1 1257 . 1 1 138 138 ILE CA C 13 62.744 0.051 5 1 . . . . 118 I CA . 25453 1 1258 . 1 1 138 138 ILE CB C 13 36.146 0.068 5 1 . . . . 118 I CB . 25453 1 1259 . 1 1 138 138 ILE CG1 C 13 27.435 0.061 3 1 . . . . 118 I CG1 . 25453 1 1260 . 1 1 138 138 ILE CG2 C 13 18.737 0.003 2 1 . . . . 118 I CG2 . 25453 1 1261 . 1 1 138 138 ILE CD1 C 13 15.415 0.057 2 1 . . . . 118 I CD1 . 25453 1 1262 . 1 1 138 138 ILE N N 15 121.947 0.026 16 1 . . . . 118 I N . 25453 1 1263 . 1 1 139 139 ASP H H 1 8.602 0.005 23 1 . . . . 119 D H . 25453 1 1264 . 1 1 139 139 ASP HA H 1 4.783 0.007 4 1 . . . . 119 D HA . 25453 1 1265 . 1 1 139 139 ASP HB2 H 1 2.474 0.008 2 2 . . . . 119 D HB2 . 25453 1 1266 . 1 1 139 139 ASP HB3 H 1 3.216 0.015 2 2 . . . . 119 D HB3 . 25453 1 1267 . 1 1 139 139 ASP C C 13 176.064 0.060 3 1 . . . . 119 D C . 25453 1 1268 . 1 1 139 139 ASP CA C 13 53.460 0.065 5 1 . . . . 119 D CA . 25453 1 1269 . 1 1 139 139 ASP CB C 13 43.107 0.010 3 1 . . . . 119 D CB . 25453 1 1270 . 1 1 139 139 ASP N N 15 126.602 0.078 23 1 . . . . 119 D N . 25453 1 1271 . 1 1 140 140 THR H H 1 8.554 0.008 17 1 . . . . 120 T H . 25453 1 1272 . 1 1 140 140 THR HA H 1 5.148 0.009 4 1 . . . . 120 T HA . 25453 1 1273 . 1 1 140 140 THR HB H 1 3.932 0.008 4 1 . . . . 120 T HB . 25453 1 1274 . 1 1 140 140 THR HG21 H 1 1.097 0.009 2 1 . . . . 120 T HG2 . 25453 1 1275 . 1 1 140 140 THR HG22 H 1 1.097 0.009 2 1 . . . . 120 T HG2 . 25453 1 1276 . 1 1 140 140 THR HG23 H 1 1.097 0.009 2 1 . . . . 120 T HG2 . 25453 1 1277 . 1 1 140 140 THR C C 13 170.667 0.004 3 1 . . . . 120 T C . 25453 1 1278 . 1 1 140 140 THR CA C 13 63.277 0.066 5 1 . . . . 120 T CA . 25453 1 1279 . 1 1 140 140 THR CB C 13 72.788 0.029 5 1 . . . . 120 T CB . 25453 1 1280 . 1 1 140 140 THR CG2 C 13 20.414 0.040 2 1 . . . . 120 T CG2 . 25453 1 1281 . 1 1 140 140 THR N N 15 118.610 0.032 17 1 . . . . 120 T N . 25453 1 1282 . 1 1 141 141 LEU H H 1 9.007 0.047 22 1 . . . . 121 L H . 25453 1 1283 . 1 1 141 141 LEU HA H 1 5.543 0.010 4 1 . . . . 121 L HA . 25453 1 1284 . 1 1 141 141 LEU HB2 H 1 1.328 0.010 2 2 . . . . 121 L HB2 . 25453 1 1285 . 1 1 141 141 LEU HB3 H 1 1.801 0.014 3 2 . . . . 121 L HB3 . 25453 1 1286 . 1 1 141 141 LEU HG H 1 1.229 0.329 2 1 . . . . 121 L HG . 25453 1 1287 . 1 1 141 141 LEU HD11 H 1 0.879 0.008 3 2 . . . . 121 L HD1 . 25453 1 1288 . 1 1 141 141 LEU HD12 H 1 0.879 0.008 3 2 . . . . 121 L HD1 . 25453 1 1289 . 1 1 141 141 LEU HD13 H 1 0.879 0.008 3 2 . . . . 121 L HD1 . 25453 1 1290 . 1 1 141 141 LEU HD21 H 1 0.860 0.000 1 2 . . . . 121 L HD2 . 25453 1 1291 . 1 1 141 141 LEU HD22 H 1 0.860 0.000 1 2 . . . . 121 L HD2 . 25453 1 1292 . 1 1 141 141 LEU HD23 H 1 0.860 0.000 1 2 . . . . 121 L HD2 . 25453 1 1293 . 1 1 141 141 LEU C C 13 174.526 0.044 3 1 . . . . 121 L C . 25453 1 1294 . 1 1 141 141 LEU CA C 13 52.890 0.034 5 1 . . . . 121 L CA . 25453 1 1295 . 1 1 141 141 LEU CB C 13 47.280 0.019 4 1 . . . . 121 L CB . 25453 1 1296 . 1 1 141 141 LEU CG C 13 24.842 0.000 1 1 . . . . 121 L CG . 25453 1 1297 . 1 1 141 141 LEU CD1 C 13 24.357 0.026 2 2 . . . . 121 L CD1 . 25453 1 1298 . 1 1 141 141 LEU CD2 C 13 28.044 0.056 2 2 . . . . 121 L CD2 . 25453 1 1299 . 1 1 141 141 LEU N N 15 129.024 0.976 22 1 . . . . 121 L N . 25453 1 1300 . 1 1 142 142 GLU H H 1 9.229 0.009 22 1 . . . . 122 E H . 25453 1 1301 . 1 1 142 142 GLU HA H 1 5.561 0.008 3 1 . . . . 122 E HA . 25453 1 1302 . 1 1 142 142 GLU HB2 H 1 1.786 0.011 3 2 . . . . 122 E HB2 . 25453 1 1303 . 1 1 142 142 GLU HB3 H 1 2.114 0.021 3 2 . . . . 122 E HB3 . 25453 1 1304 . 1 1 142 142 GLU HG2 H 1 2.223 0.000 1 2 . . . . 122 E HG2 . 25453 1 1305 . 1 1 142 142 GLU HG3 H 1 2.171 0.000 1 2 . . . . 122 E HG3 . 25453 1 1306 . 1 1 142 142 GLU C C 13 175.317 0.013 3 1 . . . . 122 E C . 25453 1 1307 . 1 1 142 142 GLU CA C 13 55.326 0.030 5 1 . . . . 122 E CA . 25453 1 1308 . 1 1 142 142 GLU CB C 13 34.213 0.071 6 1 . . . . 122 E CB . 25453 1 1309 . 1 1 142 142 GLU CG C 13 37.566 0.000 2 1 . . . . 122 E CG . 25453 1 1310 . 1 1 142 142 GLU N N 15 124.546 0.048 22 1 . . . . 122 E N . 25453 1 1311 . 1 1 143 143 ILE H H 1 9.094 0.007 21 1 . . . . 123 I H . 25453 1 1312 . 1 1 143 143 ILE HA H 1 5.189 0.010 5 1 . . . . 123 I HA . 25453 1 1313 . 1 1 143 143 ILE HB H 1 1.675 0.004 2 1 . . . . 123 I HB . 25453 1 1314 . 1 1 143 143 ILE HG12 H 1 1.490 0.000 1 2 . . . . 123 I HG12 . 25453 1 1315 . 1 1 143 143 ILE HG13 H 1 1.358 0.000 1 2 . . . . 123 I HG13 . 25453 1 1316 . 1 1 143 143 ILE HG21 H 1 1.000 0.001 2 1 . . . . 123 I HG2 . 25453 1 1317 . 1 1 143 143 ILE HG22 H 1 1.000 0.001 2 1 . . . . 123 I HG2 . 25453 1 1318 . 1 1 143 143 ILE HG23 H 1 1.000 0.001 2 1 . . . . 123 I HG2 . 25453 1 1319 . 1 1 143 143 ILE HD11 H 1 0.749 0.000 1 1 . . . . 123 I HD1 . 25453 1 1320 . 1 1 143 143 ILE HD12 H 1 0.749 0.000 1 1 . . . . 123 I HD1 . 25453 1 1321 . 1 1 143 143 ILE HD13 H 1 0.749 0.000 1 1 . . . . 123 I HD1 . 25453 1 1322 . 1 1 143 143 ILE C C 13 173.953 0.013 2 1 . . . . 123 I C . 25453 1 1323 . 1 1 143 143 ILE CA C 13 60.082 0.045 5 1 . . . . 123 I CA . 25453 1 1324 . 1 1 143 143 ILE CB C 13 42.986 0.052 2 1 . . . . 123 I CB . 25453 1 1325 . 1 1 143 143 ILE CG1 C 13 28.351 0.122 3 1 . . . . 123 I CG1 . 25453 1 1326 . 1 1 143 143 ILE CG2 C 13 18.925 1.465 2 1 . . . . 123 I CG2 . 25453 1 1327 . 1 1 143 143 ILE CD1 C 13 16.784 0.804 2 1 . . . . 123 I CD1 . 25453 1 1328 . 1 1 143 143 ILE N N 15 121.159 0.058 21 1 . . . . 123 I N . 25453 1 1329 . 1 1 144 144 ASN H H 1 8.744 0.004 18 1 . . . . 124 N H . 25453 1 1330 . 1 1 144 144 ASN HA H 1 5.207 0.003 2 1 . . . . 124 N HA . 25453 1 1331 . 1 1 144 144 ASN HB2 H 1 3.166 0.004 3 2 . . . . 124 N HB2 . 25453 1 1332 . 1 1 144 144 ASN HB3 H 1 2.954 0.008 2 2 . . . . 124 N HB3 . 25453 1 1333 . 1 1 144 144 ASN HD21 H 1 7.735 0.000 1 2 . . . . 124 N HD21 . 25453 1 1334 . 1 1 144 144 ASN HD22 H 1 7.068 0.000 1 2 . . . . 124 N HD22 . 25453 1 1335 . 1 1 144 144 ASN C C 13 173.305 0.000 1 1 . . . . 124 N C . 25453 1 1336 . 1 1 144 144 ASN CA C 13 51.937 0.106 4 1 . . . . 124 N CA . 25453 1 1337 . 1 1 144 144 ASN CB C 13 41.912 0.043 4 1 . . . . 124 N CB . 25453 1 1338 . 1 1 144 144 ASN N N 15 122.667 0.091 18 1 . . . . 124 N N . 25453 1 1339 . 1 1 144 144 ASN ND2 N 15 112.537 0.015 2 1 . . . . 124 N ND2 . 25453 1 1340 . 1 1 145 145 GLY H H 1 8.029 0.009 9 1 . . . . 125 G H . 25453 1 1341 . 1 1 145 145 GLY HA2 H 1 4.732 0.018 3 2 . . . . 125 G HA2 . 25453 1 1342 . 1 1 145 145 GLY HA3 H 1 3.928 0.011 3 2 . . . . 125 G HA3 . 25453 1 1343 . 1 1 145 145 GLY C C 13 175.543 0.000 1 1 . . . . 125 G C . 25453 1 1344 . 1 1 145 145 GLY CA C 13 44.817 0.045 5 1 . . . . 125 G CA . 25453 1 1345 . 1 1 145 145 GLY N N 15 105.771 0.020 9 1 . . . . 125 G N . 25453 1 1346 . 1 1 146 146 ASP H H 1 8.354 0.009 13 1 . . . . 126 D H . 25453 1 1347 . 1 1 146 146 ASP HA H 1 4.653 0.015 3 1 . . . . 126 D HA . 25453 1 1348 . 1 1 146 146 ASP HB2 H 1 2.947 0.000 1 2 . . . . 126 D HB2 . 25453 1 1349 . 1 1 146 146 ASP HB3 H 1 2.612 0.000 1 2 . . . . 126 D HB3 . 25453 1 1350 . 1 1 146 146 ASP C C 13 175.330 0.039 3 1 . . . . 126 D C . 25453 1 1351 . 1 1 146 146 ASP CA C 13 54.981 0.050 5 1 . . . . 126 D CA . 25453 1 1352 . 1 1 146 146 ASP CB C 13 41.337 0.006 4 1 . . . . 126 D CB . 25453 1 1353 . 1 1 146 146 ASP N N 15 122.613 0.026 13 1 . . . . 126 D N . 25453 1 1354 . 1 1 147 147 ILE H H 1 7.894 0.009 17 1 . . . . 127 I H . 25453 1 1355 . 1 1 147 147 ILE HA H 1 4.744 0.016 3 1 . . . . 127 I HA . 25453 1 1356 . 1 1 147 147 ILE HB H 1 1.244 0.000 1 1 . . . . 127 I HB . 25453 1 1357 . 1 1 147 147 ILE HG12 H 1 1.252 0.000 1 2 . . . . 127 I HG12 . 25453 1 1358 . 1 1 147 147 ILE HG13 H 1 0.345 0.000 1 2 . . . . 127 I HG13 . 25453 1 1359 . 1 1 147 147 ILE HG21 H 1 -0.281 0.000 1 1 . . . . 127 I HG2 . 25453 1 1360 . 1 1 147 147 ILE HG22 H 1 -0.281 0.000 1 1 . . . . 127 I HG2 . 25453 1 1361 . 1 1 147 147 ILE HG23 H 1 -0.281 0.000 1 1 . . . . 127 I HG2 . 25453 1 1362 . 1 1 147 147 ILE HD11 H 1 0.278 0.000 1 1 . . . . 127 I HD1 . 25453 1 1363 . 1 1 147 147 ILE HD12 H 1 0.278 0.000 1 1 . . . . 127 I HD1 . 25453 1 1364 . 1 1 147 147 ILE HD13 H 1 0.278 0.000 1 1 . . . . 127 I HD1 . 25453 1 1365 . 1 1 147 147 ILE C C 13 174.319 0.034 2 1 . . . . 127 I C . 25453 1 1366 . 1 1 147 147 ILE CA C 13 57.873 1.098 6 1 . . . . 127 I CA . 25453 1 1367 . 1 1 147 147 ILE CB C 13 39.909 4.114 3 1 . . . . 127 I CB . 25453 1 1368 . 1 1 147 147 ILE CG1 C 13 25.226 0.000 1 1 . . . . 127 I CG1 . 25453 1 1369 . 1 1 147 147 ILE CG2 C 13 17.471 0.043 2 1 . . . . 127 I CG2 . 25453 1 1370 . 1 1 147 147 ILE CD1 C 13 13.941 0.000 1 1 . . . . 127 I CD1 . 25453 1 1371 . 1 1 147 147 ILE N N 15 111.675 0.028 17 1 . . . . 127 I N . 25453 1 1372 . 1 1 148 148 HIS H H 1 8.849 0.008 16 1 . . . . 128 H H . 25453 1 1373 . 1 1 148 148 HIS HB2 H 1 2.998 0.000 1 2 . . . . 128 H HB2 . 25453 1 1374 . 1 1 148 148 HIS HB3 H 1 2.901 0.039 2 2 . . . . 128 H HB3 . 25453 1 1375 . 1 1 148 148 HIS HE1 H 1 6.147 0.000 1 1 . . . . 128 H HE1 . 25453 1 1376 . 1 1 148 148 HIS C C 13 175.652 0.501 2 1 . . . . 128 H C . 25453 1 1377 . 1 1 148 148 HIS CA C 13 58.894 0.000 1 1 . . . . 128 H CA . 25453 1 1378 . 1 1 148 148 HIS CB C 13 30.875 0.179 5 1 . . . . 128 H CB . 25453 1 1379 . 1 1 148 148 HIS N N 15 118.755 0.153 16 1 . . . . 128 H N . 25453 1 1380 . 1 1 149 149 LEU H H 1 8.842 0.011 6 1 . . . . 129 L H . 25453 1 1381 . 1 1 149 149 LEU C C 13 175.250 0.000 1 1 . . . . 129 L C . 25453 1 1382 . 1 1 149 149 LEU CA C 13 54.126 0.000 1 1 . . . . 129 L CA . 25453 1 1383 . 1 1 149 149 LEU CB C 13 42.684 0.006 2 1 . . . . 129 L CB . 25453 1 1384 . 1 1 149 149 LEU N N 15 118.855 0.068 6 1 . . . . 129 L N . 25453 1 1385 . 1 1 150 150 LEU H H 1 7.977 0.572 10 1 . . . . 130 L H . 25453 1 1386 . 1 1 150 150 LEU HA H 1 4.400 0.080 4 1 . . . . 130 L HA . 25453 1 1387 . 1 1 150 150 LEU HB2 H 1 1.467 0.369 3 2 . . . . 130 L HB2 . 25453 1 1388 . 1 1 150 150 LEU HB3 H 1 1.394 0.007 2 2 . . . . 130 L HB3 . 25453 1 1389 . 1 1 150 150 LEU HD21 H 1 0.746 0.025 2 2 . . . . 130 L HD2 . 25453 1 1390 . 1 1 150 150 LEU HD22 H 1 0.746 0.025 2 2 . . . . 130 L HD2 . 25453 1 1391 . 1 1 150 150 LEU HD23 H 1 0.746 0.025 2 2 . . . . 130 L HD2 . 25453 1 1392 . 1 1 150 150 LEU C C 13 176.873 0.000 1 1 . . . . 130 L C . 25453 1 1393 . 1 1 150 150 LEU CA C 13 57.552 2.585 6 1 . . . . 130 L CA . 25453 1 1394 . 1 1 150 150 LEU CB C 13 39.869 4.707 5 1 . . . . 130 L CB . 25453 1 1395 . 1 1 150 150 LEU CG C 13 27.128 0.000 1 1 . . . . 130 L CG . 25453 1 1396 . 1 1 150 150 LEU CD1 C 13 25.063 0.000 1 2 . . . . 130 L CD1 . 25453 1 1397 . 1 1 150 150 LEU CD2 C 13 23.113 0.046 2 2 . . . . 130 L CD2 . 25453 1 1398 . 1 1 150 150 LEU N N 15 120.050 0.844 10 1 . . . . 130 L N . 25453 1 1399 . 1 1 151 151 GLU H H 1 7.683 0.005 24 1 . . . . 131 E H . 25453 1 1400 . 1 1 151 151 GLU HA H 1 4.463 0.007 3 1 . . . . 131 E HA . 25453 1 1401 . 1 1 151 151 GLU HB2 H 1 1.890 0.211 2 2 . . . . 131 E HB2 . 25453 1 1402 . 1 1 151 151 GLU HB3 H 1 1.931 0.138 5 2 . . . . 131 E HB3 . 25453 1 1403 . 1 1 151 151 GLU HG2 H 1 2.243 0.008 2 2 . . . . 131 E HG2 . 25453 1 1404 . 1 1 151 151 GLU C C 13 173.488 0.039 3 1 . . . . 131 E C . 25453 1 1405 . 1 1 151 151 GLU CA C 13 56.757 0.049 5 1 . . . . 131 E CA . 25453 1 1406 . 1 1 151 151 GLU CB C 13 34.412 0.072 5 1 . . . . 131 E CB . 25453 1 1407 . 1 1 151 151 GLU CG C 13 37.094 0.028 2 1 . . . . 131 E CG . 25453 1 1408 . 1 1 151 151 GLU N N 15 116.900 0.039 24 1 . . . . 131 E N . 25453 1 1409 . 1 1 152 152 VAL H H 1 8.117 0.007 20 1 . . . . 132 V H . 25453 1 1410 . 1 1 152 152 VAL HA H 1 5.071 0.012 4 1 . . . . 132 V HA . 25453 1 1411 . 1 1 152 152 VAL HB H 1 1.753 0.017 4 1 . . . . 132 V HB . 25453 1 1412 . 1 1 152 152 VAL HG11 H 1 0.796 0.005 2 2 . . . . 132 V HG1 . 25453 1 1413 . 1 1 152 152 VAL HG12 H 1 0.796 0.005 2 2 . . . . 132 V HG1 . 25453 1 1414 . 1 1 152 152 VAL HG13 H 1 0.796 0.005 2 2 . . . . 132 V HG1 . 25453 1 1415 . 1 1 152 152 VAL HG21 H 1 0.618 0.010 2 2 . . . . 132 V HG2 . 25453 1 1416 . 1 1 152 152 VAL HG22 H 1 0.618 0.010 2 2 . . . . 132 V HG2 . 25453 1 1417 . 1 1 152 152 VAL HG23 H 1 0.618 0.010 2 2 . . . . 132 V HG2 . 25453 1 1418 . 1 1 152 152 VAL C C 13 174.983 0.016 3 1 . . . . 132 V C . 25453 1 1419 . 1 1 152 152 VAL CA C 13 60.954 0.042 5 1 . . . . 132 V CA . 25453 1 1420 . 1 1 152 152 VAL CB C 13 35.007 0.103 4 1 . . . . 132 V CB . 25453 1 1421 . 1 1 152 152 VAL CG1 C 13 21.609 0.000 1 2 . . . . 132 V CG1 . 25453 1 1422 . 1 1 152 152 VAL CG2 C 13 22.154 0.065 2 2 . . . . 132 V CG2 . 25453 1 1423 . 1 1 152 152 VAL N N 15 122.663 0.038 20 1 . . . . 132 V N . 25453 1 1424 . 1 1 153 153 ARG H H 1 8.910 0.005 19 1 . . . . 133 R H . 25453 1 1425 . 1 1 153 153 ARG HA H 1 5.107 0.006 3 1 . . . . 133 R HA . 25453 1 1426 . 1 1 153 153 ARG HB2 H 1 1.791 0.000 1 2 . . . . 133 R HB2 . 25453 1 1427 . 1 1 153 153 ARG HB3 H 1 2.012 0.009 4 2 . . . . 133 R HB3 . 25453 1 1428 . 1 1 153 153 ARG HG2 H 1 1.796 0.000 1 2 . . . . 133 R HG2 . 25453 1 1429 . 1 1 153 153 ARG HG3 H 1 1.675 0.011 2 2 . . . . 133 R HG3 . 25453 1 1430 . 1 1 153 153 ARG HD2 H 1 3.204 0.000 1 2 . . . . 133 R HD2 . 25453 1 1431 . 1 1 153 153 ARG HD3 H 1 3.213 0.000 1 2 . . . . 133 R HD3 . 25453 1 1432 . 1 1 153 153 ARG C C 13 174.286 0.053 3 1 . . . . 133 R C . 25453 1 1433 . 1 1 153 153 ARG CA C 13 54.606 0.051 5 1 . . . . 133 R CA . 25453 1 1434 . 1 1 153 153 ARG CB C 13 35.224 0.024 5 1 . . . . 133 R CB . 25453 1 1435 . 1 1 153 153 ARG CG C 13 27.758 0.042 2 1 . . . . 133 R CG . 25453 1 1436 . 1 1 153 153 ARG CD C 13 43.510 0.043 2 1 . . . . 133 R CD . 25453 1 1437 . 1 1 153 153 ARG N N 15 124.016 0.026 19 1 . . . . 133 R N . 25453 1 1438 . 1 1 154 154 SER H H 1 8.530 0.027 25 1 . . . . 134 S H . 25453 1 1439 . 1 1 154 154 SER HA H 1 5.500 0.006 4 1 . . . . 134 S HA . 25453 1 1440 . 1 1 154 154 SER HB2 H 1 3.874 0.005 3 2 . . . . 134 S HB2 . 25453 1 1441 . 1 1 154 154 SER HB3 H 1 3.785 0.013 3 2 . . . . 134 S HB3 . 25453 1 1442 . 1 1 154 154 SER C C 13 173.034 0.028 3 1 . . . . 134 S C . 25453 1 1443 . 1 1 154 154 SER CA C 13 56.925 0.052 5 1 . . . . 134 S CA . 25453 1 1444 . 1 1 154 154 SER CB C 13 66.003 0.068 6 1 . . . . 134 S CB . 25453 1 1445 . 1 1 154 154 SER N N 15 115.125 0.042 25 1 . . . . 134 S N . 25453 1 1446 . 1 1 155 155 TRP H H 1 8.812 0.006 19 1 . . . . 135 W H . 25453 1 1447 . 1 1 155 155 TRP HA H 1 4.694 0.000 1 1 . . . . 135 W HA . 25453 1 1448 . 1 1 155 155 TRP HB2 H 1 3.475 0.000 1 2 . . . . 135 W HB2 . 25453 1 1449 . 1 1 155 155 TRP HB3 H 1 3.314 0.000 1 2 . . . . 135 W HB3 . 25453 1 1450 . 1 1 155 155 TRP HE1 H 1 10.401 0.000 1 1 . . . . 135 W HE1 . 25453 1 1451 . 1 1 155 155 TRP C C 13 179.013 0.000 1 1 . . . . 135 W C . 25453 1 1452 . 1 1 155 155 TRP CA C 13 60.059 0.000 1 1 . . . . 135 W CA . 25453 1 1453 . 1 1 155 155 TRP CB C 13 30.036 0.000 1 1 . . . . 135 W CB . 25453 1 1454 . 1 1 155 155 TRP N N 15 130.475 0.028 19 1 . . . . 135 W N . 25453 1 1455 . 1 1 155 155 TRP NE1 N 15 128.480 0.000 1 1 . . . . 135 W NE1 . 25453 1 stop_ save_