data_30707 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30707 _Entry.Title ; De novo designed Rossmann fold protein ROS2_835 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-01-07 _Entry.Accession_date 2020-01-07 _Entry.Last_release_date 2020-05-06 _Entry.Original_release_date 2020-05-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 X. Pan X. . . . 30707 2 Y. Zhang Y. . . . 30707 3 M. Kelly M. . . . 30707 4 T. Kortemme T. . . . 30707 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30707 'Rossmann fold' . 30707 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30707 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 335 30707 '15N chemical shifts' 104 30707 '1H chemical shifts' 652 30707 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 . . 2022-07-01 2020-01-07 update BMRB 'update entry citation' 30707 1 . . 2020-08-14 2020-01-07 original author 'original release' 30707 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6VGA 'BMRB Entry Tracking System' 30707 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30707 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32855341 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Expanding the space of protein geometries by computational design of de novo fold families ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Science _Citation.Journal_name_full 'Science (New York, N.Y.)' _Citation.Journal_volume 369 _Citation.Journal_issue 6507 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1095-9203 _Citation.Journal_CSD 0353 _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 1132 _Citation.Page_last 1136 _Citation.Year 2020 _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 Xingjie Pan X. . . . 30707 1 2 Michael Thompson M. C. . . 30707 1 3 Yang Zhang Y. . . . 30707 1 4 Lin Liu L. . . . 30707 1 5 James Fraser J. S. . . 30707 1 6 Mark Kelly . . . . 30707 1 7 Tanja Kortemme T. . . . 30707 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30707 _Assembly.ID 1 _Assembly.Name 'De novo designed protein ROS2_835' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30707 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30707 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHSSGLVPRGSH MRLVVLIVSNDKKLIEEARK MAEKANLELITVPGSPEEAI RLAQEIAEKAPGPVKVLVLI TGSADPDEKTKAKKAAEEAR KWNVRVRTVTSPDEAKRWIK EFSEE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 125 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13925.990 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 30707 1 2 . GLY . 30707 1 3 . SER . 30707 1 4 . SER . 30707 1 5 . HIS . 30707 1 6 . HIS . 30707 1 7 . HIS . 30707 1 8 . HIS . 30707 1 9 . HIS . 30707 1 10 . HIS . 30707 1 11 . SER . 30707 1 12 . SER . 30707 1 13 . GLY . 30707 1 14 . LEU . 30707 1 15 . VAL . 30707 1 16 . PRO . 30707 1 17 . ARG . 30707 1 18 . GLY . 30707 1 19 . SER . 30707 1 20 . HIS . 30707 1 21 . MET . 30707 1 22 . ARG . 30707 1 23 . LEU . 30707 1 24 . VAL . 30707 1 25 . VAL . 30707 1 26 . LEU . 30707 1 27 . ILE . 30707 1 28 . VAL . 30707 1 29 . SER . 30707 1 30 . ASN . 30707 1 31 . ASP . 30707 1 32 . LYS . 30707 1 33 . LYS . 30707 1 34 . LEU . 30707 1 35 . ILE . 30707 1 36 . GLU . 30707 1 37 . GLU . 30707 1 38 . ALA . 30707 1 39 . ARG . 30707 1 40 . LYS . 30707 1 41 . MET . 30707 1 42 . ALA . 30707 1 43 . GLU . 30707 1 44 . LYS . 30707 1 45 . ALA . 30707 1 46 . ASN . 30707 1 47 . LEU . 30707 1 48 . GLU . 30707 1 49 . LEU . 30707 1 50 . ILE . 30707 1 51 . THR . 30707 1 52 . VAL . 30707 1 53 . PRO . 30707 1 54 . GLY . 30707 1 55 . SER . 30707 1 56 . PRO . 30707 1 57 . GLU . 30707 1 58 . GLU . 30707 1 59 . ALA . 30707 1 60 . ILE . 30707 1 61 . ARG . 30707 1 62 . LEU . 30707 1 63 . ALA . 30707 1 64 . GLN . 30707 1 65 . GLU . 30707 1 66 . ILE . 30707 1 67 . ALA . 30707 1 68 . GLU . 30707 1 69 . LYS . 30707 1 70 . ALA . 30707 1 71 . PRO . 30707 1 72 . GLY . 30707 1 73 . PRO . 30707 1 74 . VAL . 30707 1 75 . LYS . 30707 1 76 . VAL . 30707 1 77 . LEU . 30707 1 78 . VAL . 30707 1 79 . LEU . 30707 1 80 . ILE . 30707 1 81 . THR . 30707 1 82 . GLY . 30707 1 83 . SER . 30707 1 84 . ALA . 30707 1 85 . ASP . 30707 1 86 . PRO . 30707 1 87 . ASP . 30707 1 88 . GLU . 30707 1 89 . LYS . 30707 1 90 . THR . 30707 1 91 . LYS . 30707 1 92 . ALA . 30707 1 93 . LYS . 30707 1 94 . LYS . 30707 1 95 . ALA . 30707 1 96 . ALA . 30707 1 97 . GLU . 30707 1 98 . GLU . 30707 1 99 . ALA . 30707 1 100 . ARG . 30707 1 101 . LYS . 30707 1 102 . TRP . 30707 1 103 . ASN . 30707 1 104 . VAL . 30707 1 105 . ARG . 30707 1 106 . VAL . 30707 1 107 . ARG . 30707 1 108 . THR . 30707 1 109 . VAL . 30707 1 110 . THR . 30707 1 111 . SER . 30707 1 112 . PRO . 30707 1 113 . ASP . 30707 1 114 . GLU . 30707 1 115 . ALA . 30707 1 116 . LYS . 30707 1 117 . ARG . 30707 1 118 . TRP . 30707 1 119 . ILE . 30707 1 120 . LYS . 30707 1 121 . GLU . 30707 1 122 . PHE . 30707 1 123 . SER . 30707 1 124 . GLU . 30707 1 125 . GLU . 30707 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 30707 1 . GLY 2 2 30707 1 . SER 3 3 30707 1 . SER 4 4 30707 1 . HIS 5 5 30707 1 . HIS 6 6 30707 1 . HIS 7 7 30707 1 . HIS 8 8 30707 1 . HIS 9 9 30707 1 . HIS 10 10 30707 1 . SER 11 11 30707 1 . SER 12 12 30707 1 . GLY 13 13 30707 1 . LEU 14 14 30707 1 . VAL 15 15 30707 1 . PRO 16 16 30707 1 . ARG 17 17 30707 1 . GLY 18 18 30707 1 . SER 19 19 30707 1 . HIS 20 20 30707 1 . MET 21 21 30707 1 . ARG 22 22 30707 1 . LEU 23 23 30707 1 . VAL 24 24 30707 1 . VAL 25 25 30707 1 . LEU 26 26 30707 1 . ILE 27 27 30707 1 . VAL 28 28 30707 1 . SER 29 29 30707 1 . ASN 30 30 30707 1 . ASP 31 31 30707 1 . LYS 32 32 30707 1 . LYS 33 33 30707 1 . LEU 34 34 30707 1 . ILE 35 35 30707 1 . GLU 36 36 30707 1 . GLU 37 37 30707 1 . ALA 38 38 30707 1 . ARG 39 39 30707 1 . LYS 40 40 30707 1 . MET 41 41 30707 1 . ALA 42 42 30707 1 . GLU 43 43 30707 1 . LYS 44 44 30707 1 . ALA 45 45 30707 1 . ASN 46 46 30707 1 . LEU 47 47 30707 1 . GLU 48 48 30707 1 . LEU 49 49 30707 1 . ILE 50 50 30707 1 . THR 51 51 30707 1 . VAL 52 52 30707 1 . PRO 53 53 30707 1 . GLY 54 54 30707 1 . SER 55 55 30707 1 . PRO 56 56 30707 1 . GLU 57 57 30707 1 . GLU 58 58 30707 1 . ALA 59 59 30707 1 . ILE 60 60 30707 1 . ARG 61 61 30707 1 . LEU 62 62 30707 1 . ALA 63 63 30707 1 . GLN 64 64 30707 1 . GLU 65 65 30707 1 . ILE 66 66 30707 1 . ALA 67 67 30707 1 . GLU 68 68 30707 1 . LYS 69 69 30707 1 . ALA 70 70 30707 1 . PRO 71 71 30707 1 . GLY 72 72 30707 1 . PRO 73 73 30707 1 . VAL 74 74 30707 1 . LYS 75 75 30707 1 . VAL 76 76 30707 1 . LEU 77 77 30707 1 . VAL 78 78 30707 1 . LEU 79 79 30707 1 . ILE 80 80 30707 1 . THR 81 81 30707 1 . GLY 82 82 30707 1 . SER 83 83 30707 1 . ALA 84 84 30707 1 . ASP 85 85 30707 1 . PRO 86 86 30707 1 . ASP 87 87 30707 1 . GLU 88 88 30707 1 . LYS 89 89 30707 1 . THR 90 90 30707 1 . LYS 91 91 30707 1 . ALA 92 92 30707 1 . LYS 93 93 30707 1 . LYS 94 94 30707 1 . ALA 95 95 30707 1 . ALA 96 96 30707 1 . GLU 97 97 30707 1 . GLU 98 98 30707 1 . ALA 99 99 30707 1 . ARG 100 100 30707 1 . LYS 101 101 30707 1 . TRP 102 102 30707 1 . ASN 103 103 30707 1 . VAL 104 104 30707 1 . ARG 105 105 30707 1 . VAL 106 106 30707 1 . ARG 107 107 30707 1 . THR 108 108 30707 1 . VAL 109 109 30707 1 . THR 110 110 30707 1 . SER 111 111 30707 1 . PRO 112 112 30707 1 . ASP 113 113 30707 1 . GLU 114 114 30707 1 . ALA 115 115 30707 1 . LYS 116 116 30707 1 . ARG 117 117 30707 1 . TRP 118 118 30707 1 . ILE 119 119 30707 1 . LYS 120 120 30707 1 . GLU 121 121 30707 1 . PHE 122 122 30707 1 . SER 123 123 30707 1 . GLU 124 124 30707 1 . GLU 125 125 30707 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 30707 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 . . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30707 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 30707 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30707 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30707 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.74 mM [U-99% 13C; U-99% 15N] de novo protein RO2_1, 21.1 mM potassium phosphate monobasic, 28.9 mM sodium phosphate dibasic, 90% H2O/10% D2O ; _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 'de novo protein RO2_1' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.74 . . mM . . . . 30707 1 2 'potassium phosphate monobasic' 'natural abundance' . . . . . . 21.1 . . mM . . . . 30707 1 3 'sodium phosphate dibasic' 'natural abundance' . . . . . . 28.9 . . mM . . . . 30707 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 30707 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 30707 1 pH 7.0 . pH 30707 1 pressure 1 . atm 30707 1 temperature 300 . K 30707 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30707 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.6 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30707 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30707 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30707 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 9.8 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30707 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30707 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30707 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30707 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30707 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30707 _Software.ID 4 _Software.Type . _Software.Name ARIA _Software.Version 2.3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30707 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30707 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30707 _Software.ID 5 _Software.Type . _Software.Name CNS _Software.Version 1.21 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30707 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30707 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30707 _Software.ID 6 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30707 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 30707 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30707 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30707 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 30707 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 800 . . . 30707 1 2 NMR_spectrometer_2 Bruker DRX . 500 . . . 30707 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 30707 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30707 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30707 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30707 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30707 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30707 1 6 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30707 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30707 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30707 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30707 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30707 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30707 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30707 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30707 1 2 '2D 1H-13C HSQC' . . . 30707 1 3 '3D CBCA(CO)NH' . . . 30707 1 4 '3D HNCACB' . . . 30707 1 5 '3D HCCH-TOCSY' . . . 30707 1 6 '3D 1H-13C NOESY' . . . 30707 1 7 '3D 1H-13C NOESY' . . . 30707 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 21 21 MET H H 1 8.049 0.011 . 1 . . 305 . A 21 MET H . 30707 1 2 . 1 . 1 21 21 MET HA H 1 4.374 0.015 . 1 . . 461 . A 21 MET HA . 30707 1 3 . 1 . 1 21 21 MET HB2 H 1 1.881 0.005 . 2 . . 724 . A 21 MET HB2 . 30707 1 4 . 1 . 1 21 21 MET HB3 H 1 1.817 0.007 . 2 . . 726 . A 21 MET HB3 . 30707 1 5 . 1 . 1 21 21 MET HG2 H 1 2.128 0.006 . 2 . . 728 . A 21 MET HG2 . 30707 1 6 . 1 . 1 21 21 MET HG3 H 1 2.382 0.002 . 2 . . 729 . A 21 MET HG3 . 30707 1 7 . 1 . 1 21 21 MET CA C 13 55.200 0.011 . 1 . . 1028 . A 21 MET CA . 30707 1 8 . 1 . 1 21 21 MET CB C 13 33.366 0.016 . 1 . . 725 . A 21 MET CB . 30707 1 9 . 1 . 1 21 21 MET CG C 13 31.424 0.058 . 1 . . 727 . A 21 MET CG . 30707 1 10 . 1 . 1 21 21 MET N N 15 121.483 0.014 . 1 . . 306 . A 21 MET N . 30707 1 11 . 1 . 1 22 22 ARG H H 1 7.966 0.004 . 1 . . 147 . A 22 ARG H . 30707 1 12 . 1 . 1 22 22 ARG HA H 1 4.445 0.009 . 1 . . 799 . A 22 ARG HA . 30707 1 13 . 1 . 1 22 22 ARG HB2 H 1 1.905 0.003 . 2 . . 801 . A 22 ARG HB2 . 30707 1 14 . 1 . 1 22 22 ARG HB3 H 1 1.798 0.006 . 2 . . 802 . A 22 ARG HB3 . 30707 1 15 . 1 . 1 22 22 ARG HG2 H 1 1.416 0.003 . 2 . . 803 . A 22 ARG HG2 . 30707 1 16 . 1 . 1 22 22 ARG HG3 H 1 1.791 0.006 . 2 . . 804 . A 22 ARG HG3 . 30707 1 17 . 1 . 1 22 22 ARG HD2 H 1 3.223 0.003 . 2 . . 805 . A 22 ARG HD2 . 30707 1 18 . 1 . 1 22 22 ARG HD3 H 1 3.000 0.002 . 2 . . 806 . A 22 ARG HD3 . 30707 1 19 . 1 . 1 22 22 ARG CA C 13 56.158 0.031 . 1 . . 798 . A 22 ARG CA . 30707 1 20 . 1 . 1 22 22 ARG CB C 13 31.824 0.045 . 1 . . 800 . A 22 ARG CB . 30707 1 21 . 1 . 1 22 22 ARG CG C 13 27.339 0.063 . 1 . . 395 . A 22 ARG CG . 30707 1 22 . 1 . 1 22 22 ARG CD C 13 44.239 0.044 . 1 . . 396 . A 22 ARG CD . 30707 1 23 . 1 . 1 22 22 ARG N N 15 127.126 0.023 . 1 . . 148 . A 22 ARG N . 30707 1 24 . 1 . 1 23 23 LEU H H 1 8.343 0.004 . 1 . . 179 . A 23 LEU H . 30707 1 25 . 1 . 1 23 23 LEU HA H 1 5.192 0.015 . 1 . . 459 . A 23 LEU HA . 30707 1 26 . 1 . 1 23 23 LEU HB2 H 1 1.287 0.004 . 2 . . 637 . A 23 LEU HB2 . 30707 1 27 . 1 . 1 23 23 LEU HB3 H 1 1.838 0.008 . 2 . . 638 . A 23 LEU HB3 . 30707 1 28 . 1 . 1 23 23 LEU HG H 1 1.442 0.004 . 1 . . 639 . A 23 LEU HG . 30707 1 29 . 1 . 1 23 23 LEU HD11 H 1 0.657 0.012 . 2 . . 460 . A 23 LEU HD11 . 30707 1 30 . 1 . 1 23 23 LEU HD12 H 1 0.657 0.012 . 2 . . 460 . A 23 LEU HD12 . 30707 1 31 . 1 . 1 23 23 LEU HD13 H 1 0.657 0.012 . 2 . . 460 . A 23 LEU HD13 . 30707 1 32 . 1 . 1 23 23 LEU HD21 H 1 0.434 0.003 . 2 . . 686 . A 23 LEU HD21 . 30707 1 33 . 1 . 1 23 23 LEU HD22 H 1 0.434 0.003 . 2 . . 686 . A 23 LEU HD22 . 30707 1 34 . 1 . 1 23 23 LEU HD23 H 1 0.434 0.003 . 2 . . 686 . A 23 LEU HD23 . 30707 1 35 . 1 . 1 23 23 LEU CA C 13 54.419 0.054 . 1 . . 193 . A 23 LEU CA . 30707 1 36 . 1 . 1 23 23 LEU CB C 13 44.165 0.051 . 1 . . 286 . A 23 LEU CB . 30707 1 37 . 1 . 1 23 23 LEU CG C 13 27.739 0.035 . 1 . . 393 . A 23 LEU CG . 30707 1 38 . 1 . 1 23 23 LEU CD1 C 13 25.438 0.055 . 2 . . 394 . A 23 LEU CD1 . 30707 1 39 . 1 . 1 23 23 LEU CD2 C 13 24.775 0.019 . 2 . . 640 . A 23 LEU CD2 . 30707 1 40 . 1 . 1 23 23 LEU N N 15 126.481 0.019 . 1 . . 180 . A 23 LEU N . 30707 1 41 . 1 . 1 24 24 VAL H H 1 8.605 0.003 . 1 . . 151 . A 24 VAL H . 30707 1 42 . 1 . 1 24 24 VAL HA H 1 5.462 0.0 . 1 . . 1030 . A 24 VAL HA . 30707 1 43 . 1 . 1 24 24 VAL HB H 1 1.957 0.008 . 1 . . 477 . A 24 VAL HB . 30707 1 44 . 1 . 1 24 24 VAL HG11 H 1 0.867 0.006 . 2 . . 1021 . A 24 VAL HG11 . 30707 1 45 . 1 . 1 24 24 VAL HG12 H 1 0.867 0.006 . 2 . . 1021 . A 24 VAL HG12 . 30707 1 46 . 1 . 1 24 24 VAL HG13 H 1 0.867 0.006 . 2 . . 1021 . A 24 VAL HG13 . 30707 1 47 . 1 . 1 24 24 VAL HG21 H 1 0.819 0.003 . 2 . . 1023 . A 24 VAL HG21 . 30707 1 48 . 1 . 1 24 24 VAL HG22 H 1 0.819 0.003 . 2 . . 1023 . A 24 VAL HG22 . 30707 1 49 . 1 . 1 24 24 VAL HG23 H 1 0.819 0.003 . 2 . . 1023 . A 24 VAL HG23 . 30707 1 50 . 1 . 1 24 24 VAL CA C 13 60.393 0.013 . 1 . . 1029 . A 24 VAL CA . 30707 1 51 . 1 . 1 24 24 VAL CB C 13 35.407 0.092 . 1 . . 280 . A 24 VAL CB . 30707 1 52 . 1 . 1 24 24 VAL CG1 C 13 20.839 0.069 . 2 . . 1020 . A 24 VAL CG1 . 30707 1 53 . 1 . 1 24 24 VAL CG2 C 13 22.646 0.045 . 2 . . 1022 . A 24 VAL CG2 . 30707 1 54 . 1 . 1 24 24 VAL N N 15 123.334 0.013 . 1 . . 152 . A 24 VAL N . 30707 1 55 . 1 . 1 25 25 VAL H H 1 9.118 0.003 . 1 . . 91 . A 25 VAL H . 30707 1 56 . 1 . 1 25 25 VAL HA H 1 5.087 0.008 . 1 . . 641 . A 25 VAL HA . 30707 1 57 . 1 . 1 25 25 VAL HB H 1 1.978 0.007 . 1 . . 462 . A 25 VAL HB . 30707 1 58 . 1 . 1 25 25 VAL HG11 H 1 0.970 0.006 . 2 . . 643 . A 25 VAL HG11 . 30707 1 59 . 1 . 1 25 25 VAL HG12 H 1 0.970 0.006 . 2 . . 643 . A 25 VAL HG12 . 30707 1 60 . 1 . 1 25 25 VAL HG13 H 1 0.970 0.006 . 2 . . 643 . A 25 VAL HG13 . 30707 1 61 . 1 . 1 25 25 VAL HG21 H 1 0.834 0.012 . 2 . . 645 . A 25 VAL HG21 . 30707 1 62 . 1 . 1 25 25 VAL HG22 H 1 0.834 0.012 . 2 . . 645 . A 25 VAL HG22 . 30707 1 63 . 1 . 1 25 25 VAL HG23 H 1 0.834 0.012 . 2 . . 645 . A 25 VAL HG23 . 30707 1 64 . 1 . 1 25 25 VAL CA C 13 59.981 0.015 . 1 . . 308 . A 25 VAL CA . 30707 1 65 . 1 . 1 25 25 VAL CB C 13 34.013 0.048 . 1 . . 307 . A 25 VAL CB . 30707 1 66 . 1 . 1 25 25 VAL CG1 C 13 23.006 0.034 . 2 . . 642 . A 25 VAL CG1 . 30707 1 67 . 1 . 1 25 25 VAL CG2 C 13 21.244 0.176 . 2 . . 644 . A 25 VAL CG2 . 30707 1 68 . 1 . 1 25 25 VAL N N 15 126.283 0.034 . 1 . . 92 . A 25 VAL N . 30707 1 69 . 1 . 1 26 26 LEU H H 1 9.378 0.002 . 1 . . 131 . A 26 LEU H . 30707 1 70 . 1 . 1 26 26 LEU HA H 1 5.579 0.01 . 1 . . 458 . A 26 LEU HA . 30707 1 71 . 1 . 1 26 26 LEU HB2 H 1 1.505 0.009 . 2 . . 646 . A 26 LEU HB2 . 30707 1 72 . 1 . 1 26 26 LEU HB3 H 1 1.362 0.002 . 2 . . 647 . A 26 LEU HB3 . 30707 1 73 . 1 . 1 26 26 LEU HG H 1 1.488 0.016 . 1 . . 649 . A 26 LEU HG . 30707 1 74 . 1 . 1 26 26 LEU HD11 H 1 0.748 0.002 . 2 . . 1089 . A 26 LEU HD11 . 30707 1 75 . 1 . 1 26 26 LEU HD12 H 1 0.748 0.002 . 2 . . 1089 . A 26 LEU HD12 . 30707 1 76 . 1 . 1 26 26 LEU HD13 H 1 0.748 0.002 . 2 . . 1089 . A 26 LEU HD13 . 30707 1 77 . 1 . 1 26 26 LEU HD21 H 1 0.741 0.006 . 2 . . 1091 . A 26 LEU HD21 . 30707 1 78 . 1 . 1 26 26 LEU HD22 H 1 0.741 0.006 . 2 . . 1091 . A 26 LEU HD22 . 30707 1 79 . 1 . 1 26 26 LEU HD23 H 1 0.741 0.006 . 2 . . 1091 . A 26 LEU HD23 . 30707 1 80 . 1 . 1 26 26 LEU CA C 13 53.459 0.034 . 1 . . 313 . A 26 LEU CA . 30707 1 81 . 1 . 1 26 26 LEU CB C 13 44.697 0.053 . 1 . . 312 . A 26 LEU CB . 30707 1 82 . 1 . 1 26 26 LEU CG C 13 26.384 0.039 . 1 . . 648 . A 26 LEU CG . 30707 1 83 . 1 . 1 26 26 LEU CD1 C 13 26.527 0.029 . 2 . . 1088 . A 26 LEU CD1 . 30707 1 84 . 1 . 1 26 26 LEU CD2 C 13 26.692 0.064 . 2 . . 1090 . A 26 LEU CD2 . 30707 1 85 . 1 . 1 26 26 LEU N N 15 128.165 0.044 . 1 . . 132 . A 26 LEU N . 30707 1 86 . 1 . 1 27 27 ILE H H 1 8.686 0.004 . 1 . . 7 . A 27 ILE H . 30707 1 87 . 1 . 1 27 27 ILE HA H 1 5.033 0.005 . 1 . . 650 . A 27 ILE HA . 30707 1 88 . 1 . 1 27 27 ILE HB H 1 1.527 0.005 . 1 . . 651 . A 27 ILE HB . 30707 1 89 . 1 . 1 27 27 ILE HG12 H 1 0.942 0.005 . 2 . . 807 . A 27 ILE HG12 . 30707 1 90 . 1 . 1 27 27 ILE HG13 H 1 1.441 0.019 . 2 . . 808 . A 27 ILE HG13 . 30707 1 91 . 1 . 1 27 27 ILE HG21 H 1 0.637 0.012 . 1 . . 809 . A 27 ILE HG21 . 30707 1 92 . 1 . 1 27 27 ILE HG22 H 1 0.637 0.012 . 1 . . 809 . A 27 ILE HG22 . 30707 1 93 . 1 . 1 27 27 ILE HG23 H 1 0.637 0.012 . 1 . . 809 . A 27 ILE HG23 . 30707 1 94 . 1 . 1 27 27 ILE HD11 H 1 0.654 0.008 . 1 . . 1014 . A 27 ILE HD11 . 30707 1 95 . 1 . 1 27 27 ILE HD12 H 1 0.654 0.008 . 1 . . 1014 . A 27 ILE HD12 . 30707 1 96 . 1 . 1 27 27 ILE HD13 H 1 0.654 0.008 . 1 . . 1014 . A 27 ILE HD13 . 30707 1 97 . 1 . 1 27 27 ILE CA C 13 58.566 0.063 . 1 . . 264 . A 27 ILE CA . 30707 1 98 . 1 . 1 27 27 ILE CB C 13 41.309 0.062 . 1 . . 265 . A 27 ILE CB . 30707 1 99 . 1 . 1 27 27 ILE CG1 C 13 28.571 0.082 . 1 . . 391 . A 27 ILE CG1 . 30707 1 100 . 1 . 1 27 27 ILE CG2 C 13 17.578 0.023 . 1 . . 392 . A 27 ILE CG2 . 30707 1 101 . 1 . 1 27 27 ILE CD1 C 13 13.896 0.047 . 1 . . 1013 . A 27 ILE CD1 . 30707 1 102 . 1 . 1 27 27 ILE N N 15 119.869 0.057 . 1 . . 8 . A 27 ILE N . 30707 1 103 . 1 . 1 28 28 VAL H H 1 8.530 0.004 . 1 . . 117 . A 28 VAL H . 30707 1 104 . 1 . 1 28 28 VAL HA H 1 4.619 0.001 . 1 . . 652 . A 28 VAL HA . 30707 1 105 . 1 . 1 28 28 VAL HB H 1 2.214 0.004 . 1 . . 653 . A 28 VAL HB . 30707 1 106 . 1 . 1 28 28 VAL HG11 H 1 0.842 0.008 . 2 . . 654 . A 28 VAL HG11 . 30707 1 107 . 1 . 1 28 28 VAL HG12 H 1 0.842 0.008 . 2 . . 654 . A 28 VAL HG12 . 30707 1 108 . 1 . 1 28 28 VAL HG13 H 1 0.842 0.008 . 2 . . 654 . A 28 VAL HG13 . 30707 1 109 . 1 . 1 28 28 VAL HG21 H 1 0.685 0.003 . 2 . . 1065 . A 28 VAL HG21 . 30707 1 110 . 1 . 1 28 28 VAL HG22 H 1 0.685 0.003 . 2 . . 1065 . A 28 VAL HG22 . 30707 1 111 . 1 . 1 28 28 VAL HG23 H 1 0.685 0.003 . 2 . . 1065 . A 28 VAL HG23 . 30707 1 112 . 1 . 1 28 28 VAL CA C 13 60.166 0.029 . 1 . . 183 . A 28 VAL CA . 30707 1 113 . 1 . 1 28 28 VAL CB C 13 31.158 0.037 . 1 . . 206 . A 28 VAL CB . 30707 1 114 . 1 . 1 28 28 VAL CG1 C 13 21.591 0.074 . 2 . . 655 . A 28 VAL CG1 . 30707 1 115 . 1 . 1 28 28 VAL CG2 C 13 21.953 0.032 . 2 . . 1064 . A 28 VAL CG2 . 30707 1 116 . 1 . 1 28 28 VAL N N 15 129.276 0.039 . 1 . . 118 . A 28 VAL N . 30707 1 117 . 1 . 1 29 29 SER H H 1 7.832 0.005 . 1 . . 23 . A 29 SER H . 30707 1 118 . 1 . 1 29 29 SER HA H 1 4.402 0.003 . 1 . . 730 . A 29 SER HA . 30707 1 119 . 1 . 1 29 29 SER HB2 H 1 3.879 0.005 . 2 . . 731 . A 29 SER HB2 . 30707 1 120 . 1 . 1 29 29 SER HB3 H 1 3.025 0.009 . 2 . . 732 . A 29 SER HB3 . 30707 1 121 . 1 . 1 29 29 SER CA C 13 58.130 0.002 . 1 . . 208 . A 29 SER CA . 30707 1 122 . 1 . 1 29 29 SER CB C 13 64.967 0.037 . 1 . . 207 . A 29 SER CB . 30707 1 123 . 1 . 1 29 29 SER N N 15 117.227 0.009 . 1 . . 24 . A 29 SER N . 30707 1 124 . 1 . 1 30 30 ASN H H 1 8.458 0.001 . 1 . . 317 . A 30 ASN H . 30707 1 125 . 1 . 1 30 30 ASN HA H 1 4.881 0.018 . 1 . . 456 . A 30 ASN HA . 30707 1 126 . 1 . 1 30 30 ASN HB2 H 1 2.899 0.004 . 2 . . 465 . A 30 ASN HB2 . 30707 1 127 . 1 . 1 30 30 ASN HB3 H 1 2.803 0.004 . 2 . . 466 . A 30 ASN HB3 . 30707 1 128 . 1 . 1 30 30 ASN CA C 13 52.309 0.123 . 1 . . 390 . A 30 ASN CA . 30707 1 129 . 1 . 1 30 30 ASN CB C 13 39.486 0.058 . 1 . . 292 . A 30 ASN CB . 30707 1 130 . 1 . 1 30 30 ASN N N 15 122.230 0.058 . 1 . . 318 . A 30 ASN N . 30707 1 131 . 1 . 1 31 31 ASP H H 1 8.692 0.006 . 1 . . 165 . A 31 ASP H . 30707 1 132 . 1 . 1 31 31 ASP HA H 1 4.603 0.004 . 1 . . 1075 . A 31 ASP HA . 30707 1 133 . 1 . 1 31 31 ASP HB2 H 1 2.469 0.007 . 2 . . 1077 . A 31 ASP HB2 . 30707 1 134 . 1 . 1 31 31 ASP HB3 H 1 2.987 0.004 . 2 . . 1078 . A 31 ASP HB3 . 30707 1 135 . 1 . 1 31 31 ASP CA C 13 53.596 0.038 . 1 . . 1074 . A 31 ASP CA . 30707 1 136 . 1 . 1 31 31 ASP CB C 13 41.437 0.025 . 1 . . 1076 . A 31 ASP CB . 30707 1 137 . 1 . 1 31 31 ASP N N 15 122.674 0.012 . 1 . . 166 . A 31 ASP N . 30707 1 138 . 1 . 1 32 32 LYS H H 1 8.629 0.006 . 1 . . 105 . A 32 LYS H . 30707 1 139 . 1 . 1 32 32 LYS HA H 1 3.864 0.003 . 1 . . 733 . A 32 LYS HA . 30707 1 140 . 1 . 1 32 32 LYS HB2 H 1 1.875 0.003 . 1 . . 735 . A 32 LYS HB2 . 30707 1 141 . 1 . 1 32 32 LYS HE2 H 1 2.964 0.023 . 2 . . 455 . A 32 LYS HE2 . 30707 1 142 . 1 . 1 32 32 LYS HE3 H 1 2.473 0.001 . 2 . . 810 . A 32 LYS HE3 . 30707 1 143 . 1 . 1 32 32 LYS CA C 13 59.861 0.029 . 1 . . 389 . A 32 LYS CA . 30707 1 144 . 1 . 1 32 32 LYS CB C 13 32.327 0.106 . 1 . . 734 . A 32 LYS CB . 30707 1 145 . 1 . 1 32 32 LYS CG C 13 24.668 . . 1 . . 387 . A 32 LYS CG . 30707 1 146 . 1 . 1 32 32 LYS CE C 13 41.776 0.024 . 1 . . 388 . A 32 LYS CE . 30707 1 147 . 1 . 1 32 32 LYS N N 15 126.069 0.047 . 1 . . 106 . A 32 LYS N . 30707 1 148 . 1 . 1 33 33 LYS H H 1 8.096 0.005 . 1 . . 31 . A 33 LYS H . 30707 1 149 . 1 . 1 33 33 LYS HA H 1 4.148 0.003 . 1 . . 770 . A 33 LYS HA . 30707 1 150 . 1 . 1 33 33 LYS HB2 H 1 1.935 0.006 . 1 . . 771 . A 33 LYS HB2 . 30707 1 151 . 1 . 1 33 33 LYS CA C 13 59.012 0.042 . 1 . . 769 . A 33 LYS CA . 30707 1 152 . 1 . 1 33 33 LYS CB C 13 31.762 0.049 . 1 . . 335 . A 33 LYS CB . 30707 1 153 . 1 . 1 33 33 LYS N N 15 119.517 0.017 . 1 . . 32 . A 33 LYS N . 30707 1 154 . 1 . 1 34 34 LEU H H 1 7.567 0.002 . 1 . . 139 . A 34 LEU H . 30707 1 155 . 1 . 1 34 34 LEU HA H 1 3.824 0.008 . 1 . . 656 . A 34 LEU HA . 30707 1 156 . 1 . 1 34 34 LEU HB2 H 1 1.854 0.008 . 2 . . 657 . A 34 LEU HB2 . 30707 1 157 . 1 . 1 34 34 LEU HB3 H 1 1.595 0.005 . 2 . . 658 . A 34 LEU HB3 . 30707 1 158 . 1 . 1 34 34 LEU HG H 1 1.420 0.006 . 1 . . 812 . A 34 LEU HG . 30707 1 159 . 1 . 1 34 34 LEU HD11 H 1 0.771 0.004 . 2 . . 1093 . A 34 LEU HD11 . 30707 1 160 . 1 . 1 34 34 LEU HD12 H 1 0.771 0.004 . 2 . . 1093 . A 34 LEU HD12 . 30707 1 161 . 1 . 1 34 34 LEU HD13 H 1 0.771 0.004 . 2 . . 1093 . A 34 LEU HD13 . 30707 1 162 . 1 . 1 34 34 LEU HD21 H 1 0.761 0.008 . 2 . . 1095 . A 34 LEU HD21 . 30707 1 163 . 1 . 1 34 34 LEU HD22 H 1 0.761 0.008 . 2 . . 1095 . A 34 LEU HD22 . 30707 1 164 . 1 . 1 34 34 LEU HD23 H 1 0.761 0.008 . 2 . . 1095 . A 34 LEU HD23 . 30707 1 165 . 1 . 1 34 34 LEU CA C 13 58.957 0.131 . 1 . . 235 . A 34 LEU CA . 30707 1 166 . 1 . 1 34 34 LEU CB C 13 41.430 0.04 . 1 . . 278 . A 34 LEU CB . 30707 1 167 . 1 . 1 34 34 LEU CG C 13 28.335 0.029 . 1 . . 811 . A 34 LEU CG . 30707 1 168 . 1 . 1 34 34 LEU CD1 C 13 25.127 0.042 . 2 . . 1092 . A 34 LEU CD1 . 30707 1 169 . 1 . 1 34 34 LEU CD2 C 13 24.987 0.058 . 2 . . 1094 . A 34 LEU CD2 . 30707 1 170 . 1 . 1 34 34 LEU N N 15 122.058 0.005 . 1 . . 140 . A 34 LEU N . 30707 1 171 . 1 . 1 35 35 ILE H H 1 8.116 0.005 . 1 . . 5 . A 35 ILE H . 30707 1 172 . 1 . 1 35 35 ILE HA H 1 3.308 0.004 . 1 . . 659 . A 35 ILE HA . 30707 1 173 . 1 . 1 35 35 ILE HB H 1 1.736 0.006 . 1 . . 660 . A 35 ILE HB . 30707 1 174 . 1 . 1 35 35 ILE HG12 H 1 0.820 0.005 . 2 . . 1007 . A 35 ILE HG12 . 30707 1 175 . 1 . 1 35 35 ILE HG13 H 1 1.667 0.005 . 2 . . 1009 . A 35 ILE HG13 . 30707 1 176 . 1 . 1 35 35 ILE HG21 H 1 0.824 0.006 . 1 . . 1006 . A 35 ILE HG21 . 30707 1 177 . 1 . 1 35 35 ILE HG22 H 1 0.824 0.006 . 1 . . 1006 . A 35 ILE HG22 . 30707 1 178 . 1 . 1 35 35 ILE HG23 H 1 0.824 0.006 . 1 . . 1006 . A 35 ILE HG23 . 30707 1 179 . 1 . 1 35 35 ILE HD11 H 1 0.728 0.009 . 1 . . 1011 . A 35 ILE HD11 . 30707 1 180 . 1 . 1 35 35 ILE HD12 H 1 0.728 0.009 . 1 . . 1011 . A 35 ILE HD12 . 30707 1 181 . 1 . 1 35 35 ILE HD13 H 1 0.728 0.009 . 1 . . 1011 . A 35 ILE HD13 . 30707 1 182 . 1 . 1 35 35 ILE CA C 13 66.119 0.022 . 1 . . 214 . A 35 ILE CA . 30707 1 183 . 1 . 1 35 35 ILE CB C 13 38.023 0.127 . 1 . . 215 . A 35 ILE CB . 30707 1 184 . 1 . 1 35 35 ILE CG1 C 13 29.621 0.034 . 1 . . 1008 . A 35 ILE CG1 . 30707 1 185 . 1 . 1 35 35 ILE CG2 C 13 16.894 0.001 . 1 . . 1005 . A 35 ILE CG2 . 30707 1 186 . 1 . 1 35 35 ILE CD1 C 13 13.338 0.04 . 1 . . 1010 . A 35 ILE CD1 . 30707 1 187 . 1 . 1 35 35 ILE N N 15 118.000 0.016 . 1 . . 6 . A 35 ILE N . 30707 1 188 . 1 . 1 36 36 GLU H H 1 8.061 0.003 . 1 . . 33 . A 36 GLU H . 30707 1 189 . 1 . 1 36 36 GLU HA H 1 4.067 0.007 . 1 . . 739 . A 36 GLU HA . 30707 1 190 . 1 . 1 36 36 GLU HB2 H 1 2.092 0.006 . 2 . . 736 . A 36 GLU HB2 . 30707 1 191 . 1 . 1 36 36 GLU HB3 H 1 2.183 0.007 . 2 . . 738 . A 36 GLU HB3 . 30707 1 192 . 1 . 1 36 36 GLU HG2 H 1 2.326 0.011 . 1 . . 815 . A 36 GLU HG2 . 30707 1 193 . 1 . 1 36 36 GLU CA C 13 59.539 0.058 . 1 . . 385 . A 36 GLU CA . 30707 1 194 . 1 . 1 36 36 GLU CB C 13 29.423 0.1 . 1 . . 737 . A 36 GLU CB . 30707 1 195 . 1 . 1 36 36 GLU CG C 13 35.993 0.147 . 1 . . 814 . A 36 GLU CG . 30707 1 196 . 1 . 1 36 36 GLU N N 15 118.658 0.034 . 1 . . 34 . A 36 GLU N . 30707 1 197 . 1 . 1 37 37 GLU H H 1 7.997 0.008 . 1 . . 55 . A 37 GLU H . 30707 1 198 . 1 . 1 37 37 GLU HA H 1 4.153 0.017 . 1 . . 409 . A 37 GLU HA . 30707 1 199 . 1 . 1 37 37 GLU HB2 H 1 2.160 0.033 . 1 . . 412 . A 37 GLU HB2 . 30707 1 200 . 1 . 1 37 37 GLU HG2 H 1 2.482 0.023 . 2 . . 410 . A 37 GLU HG2 . 30707 1 201 . 1 . 1 37 37 GLU HG3 H 1 2.424 0.018 . 2 . . 411 . A 37 GLU HG3 . 30707 1 202 . 1 . 1 37 37 GLU CA C 13 58.702 0.038 . 1 . . 322 . A 37 GLU CA . 30707 1 203 . 1 . 1 37 37 GLU CB C 13 28.763 0.001 . 1 . . 321 . A 37 GLU CB . 30707 1 204 . 1 . 1 37 37 GLU CG C 13 36.426 0.085 . 1 . . 332 . A 37 GLU CG . 30707 1 205 . 1 . 1 37 37 GLU N N 15 118.328 0.014 . 1 . . 56 . A 37 GLU N . 30707 1 206 . 1 . 1 38 38 ALA H H 1 8.596 0.006 . 1 . . 175 . A 38 ALA H . 30707 1 207 . 1 . 1 38 38 ALA HA H 1 3.830 0.013 . 1 . . 454 . A 38 ALA HA . 30707 1 208 . 1 . 1 38 38 ALA HB1 H 1 1.270 0.005 . 1 . . 1041 . A 38 ALA HB1 . 30707 1 209 . 1 . 1 38 38 ALA HB2 H 1 1.270 0.005 . 1 . . 1041 . A 38 ALA HB2 . 30707 1 210 . 1 . 1 38 38 ALA HB3 H 1 1.270 0.005 . 1 . . 1041 . A 38 ALA HB3 . 30707 1 211 . 1 . 1 38 38 ALA CA C 13 55.357 0.051 . 1 . . 242 . A 38 ALA CA . 30707 1 212 . 1 . 1 38 38 ALA CB C 13 18.191 0.039 . 1 . . 1040 . A 38 ALA CB . 30707 1 213 . 1 . 1 38 38 ALA N N 15 122.470 0.005 . 1 . . 176 . A 38 ALA N . 30707 1 214 . 1 . 1 39 39 ARG H H 1 8.939 0.004 . 1 . . 73 . A 39 ARG H . 30707 1 215 . 1 . 1 39 39 ARG HA H 1 3.834 0.006 . 1 . . 740 . A 39 ARG HA . 30707 1 216 . 1 . 1 39 39 ARG HB2 H 1 1.954 0.006 . 2 . . 741 . A 39 ARG HB2 . 30707 1 217 . 1 . 1 39 39 ARG HB3 H 1 1.865 0.012 . 2 . . 742 . A 39 ARG HB3 . 30707 1 218 . 1 . 1 39 39 ARG HG2 H 1 1.593 0.02 . 2 . . 453 . A 39 ARG HG2 . 30707 1 219 . 1 . 1 39 39 ARG HG3 H 1 1.763 0.004 . 2 . . 827 . A 39 ARG HG3 . 30707 1 220 . 1 . 1 39 39 ARG HD2 H 1 3.196 0.005 . 2 . . 1079 . A 39 ARG HD2 . 30707 1 221 . 1 . 1 39 39 ARG HD3 H 1 3.128 0.009 . 2 . . 1081 . A 39 ARG HD3 . 30707 1 222 . 1 . 1 39 39 ARG CA C 13 60.254 0.069 . 1 . . 384 . A 39 ARG CA . 30707 1 223 . 1 . 1 39 39 ARG CB C 13 29.665 0.072 . 1 . . 199 . A 39 ARG CB . 30707 1 224 . 1 . 1 39 39 ARG CG C 13 27.232 0.063 . 1 . . 826 . A 39 ARG CG . 30707 1 225 . 1 . 1 39 39 ARG CD C 13 43.364 0.023 . 1 . . 1080 . A 39 ARG CD . 30707 1 226 . 1 . 1 39 39 ARG N N 15 119.051 0.027 . 1 . . 74 . A 39 ARG N . 30707 1 227 . 1 . 1 40 40 LYS H H 1 7.856 0.003 . 1 . . 9 . A 40 LYS H . 30707 1 228 . 1 . 1 40 40 LYS HA H 1 4.087 0.005 . 1 . . 744 . A 40 LYS HA . 30707 1 229 . 1 . 1 40 40 LYS HB2 H 1 1.979 0.01 . 2 . . 745 . A 40 LYS HB2 . 30707 1 230 . 1 . 1 40 40 LYS HB3 H 1 1.899 0.008 . 2 . . 746 . A 40 LYS HB3 . 30707 1 231 . 1 . 1 40 40 LYS HG2 H 1 1.708 0.002 . 2 . . 828 . A 40 LYS HG2 . 30707 1 232 . 1 . 1 40 40 LYS HG3 H 1 1.482 0.008 . 2 . . 829 . A 40 LYS HG3 . 30707 1 233 . 1 . 1 40 40 LYS HE2 H 1 2.976 0.001 . 1 . . 831 . A 40 LYS HE2 . 30707 1 234 . 1 . 1 40 40 LYS CA C 13 59.671 0.016 . 1 . . 743 . A 40 LYS CA . 30707 1 235 . 1 . 1 40 40 LYS CB C 13 32.390 0.048 . 1 . . 383 . A 40 LYS CB . 30707 1 236 . 1 . 1 40 40 LYS CG C 13 25.355 0.116 . 1 . . 382 . A 40 LYS CG . 30707 1 237 . 1 . 1 40 40 LYS CE C 13 41.828 0.025 . 1 . . 830 . A 40 LYS CE . 30707 1 238 . 1 . 1 40 40 LYS N N 15 118.810 0.019 . 1 . . 10 . A 40 LYS N . 30707 1 239 . 1 . 1 41 41 MET H H 1 7.653 0.01 . 1 . . 13 . A 41 MET H . 30707 1 240 . 1 . 1 41 41 MET HA H 1 4.390 0.016 . 1 . . 451 . A 41 MET HA . 30707 1 241 . 1 . 1 41 41 MET HB2 H 1 2.102 0.012 . 1 . . 452 . A 41 MET HB2 . 30707 1 242 . 1 . 1 41 41 MET HG2 H 1 2.513 0.003 . 2 . . 663 . A 41 MET HG2 . 30707 1 243 . 1 . 1 41 41 MET HG3 H 1 2.885 0.003 . 2 . . 664 . A 41 MET HG3 . 30707 1 244 . 1 . 1 41 41 MET CA C 13 57.553 0.027 . 1 . . 257 . A 41 MET CA . 30707 1 245 . 1 . 1 41 41 MET CB C 13 32.525 0.113 . 1 . . 320 . A 41 MET CB . 30707 1 246 . 1 . 1 41 41 MET CG C 13 32.382 0.035 . 1 . . 662 . A 41 MET CG . 30707 1 247 . 1 . 1 41 41 MET N N 15 117.959 0.02 . 1 . . 14 . A 41 MET N . 30707 1 248 . 1 . 1 42 42 ALA H H 1 8.841 0.003 . 1 . . 99 . A 42 ALA H . 30707 1 249 . 1 . 1 42 42 ALA HA H 1 3.910 0.015 . 1 . . 449 . A 42 ALA HA . 30707 1 250 . 1 . 1 42 42 ALA HB1 H 1 1.509 0.013 . 1 . . 450 . A 42 ALA HB1 . 30707 1 251 . 1 . 1 42 42 ALA HB2 H 1 1.509 0.013 . 1 . . 450 . A 42 ALA HB2 . 30707 1 252 . 1 . 1 42 42 ALA HB3 H 1 1.509 0.013 . 1 . . 450 . A 42 ALA HB3 . 30707 1 253 . 1 . 1 42 42 ALA CA C 13 55.531 0.097 . 1 . . 258 . A 42 ALA CA . 30707 1 254 . 1 . 1 42 42 ALA CB C 13 18.578 0.051 . 1 . . 232 . A 42 ALA CB . 30707 1 255 . 1 . 1 42 42 ALA N N 15 122.372 0.039 . 1 . . 100 . A 42 ALA N . 30707 1 256 . 1 . 1 43 43 GLU H H 1 8.362 0.005 . 1 . . 19 . A 43 GLU H . 30707 1 257 . 1 . 1 43 43 GLU HA H 1 4.193 0.004 . 1 . . 832 . A 43 GLU HA . 30707 1 258 . 1 . 1 43 43 GLU HB2 H 1 2.126 0.011 . 2 . . 833 . A 43 GLU HB2 . 30707 1 259 . 1 . 1 43 43 GLU HB3 H 1 2.190 0.004 . 2 . . 835 . A 43 GLU HB3 . 30707 1 260 . 1 . 1 43 43 GLU HG2 H 1 2.512 0.001 . 2 . . 836 . A 43 GLU HG2 . 30707 1 261 . 1 . 1 43 43 GLU HG3 H 1 2.305 0.0 . 2 . . 837 . A 43 GLU HG3 . 30707 1 262 . 1 . 1 43 43 GLU CA C 13 59.242 0.037 . 1 . . 381 . A 43 GLU CA . 30707 1 263 . 1 . 1 43 43 GLU CB C 13 29.508 0.102 . 1 . . 834 . A 43 GLU CB . 30707 1 264 . 1 . 1 43 43 GLU CG C 13 35.620 0.021 . 1 . . 380 . A 43 GLU CG . 30707 1 265 . 1 . 1 43 43 GLU N N 15 117.229 0.009 . 1 . . 20 . A 43 GLU N . 30707 1 266 . 1 . 1 44 44 LYS H H 1 7.571 0.006 . 1 . . 45 . A 44 LYS H . 30707 1 267 . 1 . 1 44 44 LYS HA H 1 4.146 0.017 . 1 . . 429 . A 44 LYS HA . 30707 1 268 . 1 . 1 44 44 LYS HB2 H 1 1.988 0.005 . 1 . . 688 . A 44 LYS HB2 . 30707 1 269 . 1 . 1 44 44 LYS CA C 13 58.921 0.058 . 1 . . 357 . A 44 LYS CA . 30707 1 270 . 1 . 1 44 44 LYS CB C 13 32.636 0.049 . 1 . . 273 . A 44 LYS CB . 30707 1 271 . 1 . 1 44 44 LYS CG C 13 25.370 . . 1 . . 354 . A 44 LYS CG . 30707 1 272 . 1 . 1 44 44 LYS CD C 13 29.655 . . 1 . . 355 . A 44 LYS CD . 30707 1 273 . 1 . 1 44 44 LYS CE C 13 42.331 . . 1 . . 356 . A 44 LYS CE . 30707 1 274 . 1 . 1 44 44 LYS N N 15 119.456 0.019 . 1 . . 46 . A 44 LYS N . 30707 1 275 . 1 . 1 45 45 ALA H H 1 7.726 0.002 . 1 . . 17 . A 45 ALA H . 30707 1 276 . 1 . 1 45 45 ALA HA H 1 4.516 0.004 . 1 . . 690 . A 45 ALA HA . 30707 1 277 . 1 . 1 45 45 ALA HB1 H 1 1.409 0.004 . 1 . . 1109 . A 45 ALA HB1 . 30707 1 278 . 1 . 1 45 45 ALA HB2 H 1 1.409 0.004 . 1 . . 1109 . A 45 ALA HB2 . 30707 1 279 . 1 . 1 45 45 ALA HB3 H 1 1.409 0.004 . 1 . . 1109 . A 45 ALA HB3 . 30707 1 280 . 1 . 1 45 45 ALA CA C 13 51.474 0.011 . 1 . . 689 . A 45 ALA CA . 30707 1 281 . 1 . 1 45 45 ALA CB C 13 18.998 0.032 . 1 . . 1108 . A 45 ALA CB . 30707 1 282 . 1 . 1 45 45 ALA N N 15 118.860 0.033 . 1 . . 18 . A 45 ALA N . 30707 1 283 . 1 . 1 46 46 ASN H H 1 7.866 0.003 . 1 . . 57 . A 46 ASN H . 30707 1 284 . 1 . 1 46 46 ASN HA H 1 4.443 0.016 . 1 . . 442 . A 46 ASN HA . 30707 1 285 . 1 . 1 46 46 ASN HB2 H 1 3.186 0.002 . 2 . . 463 . A 46 ASN HB2 . 30707 1 286 . 1 . 1 46 46 ASN HB3 H 1 2.787 0.006 . 2 . . 464 . A 46 ASN HB3 . 30707 1 287 . 1 . 1 46 46 ASN HD21 H 1 7.563 0.004 . 1 . . 1137 . A 46 ASN HD21 . 30707 1 288 . 1 . 1 46 46 ASN HD22 H 1 6.820 0.003 . 1 . . 1138 . A 46 ASN HD22 . 30707 1 289 . 1 . 1 46 46 ASN CA C 13 54.464 0.052 . 1 . . 211 . A 46 ASN CA . 30707 1 290 . 1 . 1 46 46 ASN CB C 13 37.231 0.067 . 1 . . 184 . A 46 ASN CB . 30707 1 291 . 1 . 1 46 46 ASN N N 15 115.861 0.01 . 1 . . 58 . A 46 ASN N . 30707 1 292 . 1 . 1 46 46 ASN ND2 N 15 112.319 0.034 . 1 . . 1136 . A 46 ASN ND2 . 30707 1 293 . 1 . 1 47 47 LEU H H 1 8.395 0.007 . 1 . . 29 . A 47 LEU H . 30707 1 294 . 1 . 1 47 47 LEU HA H 1 4.831 0.004 . 1 . . 667 . A 47 LEU HA . 30707 1 295 . 1 . 1 47 47 LEU HB2 H 1 1.586 0.005 . 2 . . 668 . A 47 LEU HB2 . 30707 1 296 . 1 . 1 47 47 LEU HB3 H 1 1.529 0.004 . 2 . . 669 . A 47 LEU HB3 . 30707 1 297 . 1 . 1 47 47 LEU HG H 1 1.734 0.011 . 1 . . 670 . A 47 LEU HG . 30707 1 298 . 1 . 1 47 47 LEU HD11 H 1 0.852 0.012 . 1 . . 441 . A 47 LEU HD11 . 30707 1 299 . 1 . 1 47 47 LEU HD12 H 1 0.852 0.012 . 1 . . 441 . A 47 LEU HD12 . 30707 1 300 . 1 . 1 47 47 LEU HD13 H 1 0.852 0.012 . 1 . . 441 . A 47 LEU HD13 . 30707 1 301 . 1 . 1 47 47 LEU CA C 13 53.355 0.064 . 1 . . 213 . A 47 LEU CA . 30707 1 302 . 1 . 1 47 47 LEU CB C 13 44.015 0.042 . 1 . . 212 . A 47 LEU CB . 30707 1 303 . 1 . 1 47 47 LEU CG C 13 26.608 0.127 . 1 . . 375 . A 47 LEU CG . 30707 1 304 . 1 . 1 47 47 LEU CD1 C 13 25.793 0.077 . 1 . . 376 . A 47 LEU CD1 . 30707 1 305 . 1 . 1 47 47 LEU N N 15 116.791 0.006 . 1 . . 30 . A 47 LEU N . 30707 1 306 . 1 . 1 48 48 GLU H H 1 8.053 0.003 . 1 . . 93 . A 48 GLU H . 30707 1 307 . 1 . 1 48 48 GLU HA H 1 4.385 0.015 . 1 . . 440 . A 48 GLU HA . 30707 1 308 . 1 . 1 48 48 GLU HB2 H 1 2.125 0.007 . 2 . . 671 . A 48 GLU HB2 . 30707 1 309 . 1 . 1 48 48 GLU HB3 H 1 2.038 0.004 . 2 . . 672 . A 48 GLU HB3 . 30707 1 310 . 1 . 1 48 48 GLU HG2 H 1 2.318 0.004 . 1 . . 839 . A 48 GLU HG2 . 30707 1 311 . 1 . 1 48 48 GLU CA C 13 56.199 0.04 . 1 . . 319 . A 48 GLU CA . 30707 1 312 . 1 . 1 48 48 GLU CB C 13 31.625 0.071 . 1 . . 294 . A 48 GLU CB . 30707 1 313 . 1 . 1 48 48 GLU CG C 13 36.100 0.161 . 1 . . 838 . A 48 GLU CG . 30707 1 314 . 1 . 1 48 48 GLU N N 15 122.603 0.033 . 1 . . 94 . A 48 GLU N . 30707 1 315 . 1 . 1 49 49 LEU H H 1 8.423 0.005 . 1 . . 169 . A 49 LEU H . 30707 1 316 . 1 . 1 49 49 LEU HA H 1 5.495 0.011 . 1 . . 439 . A 49 LEU HA . 30707 1 317 . 1 . 1 49 49 LEU HB2 H 1 1.070 0.008 . 2 . . 673 . A 49 LEU HB2 . 30707 1 318 . 1 . 1 49 49 LEU HB3 H 1 1.782 0.002 . 2 . . 674 . A 49 LEU HB3 . 30707 1 319 . 1 . 1 49 49 LEU HG H 1 1.371 0.005 . 1 . . 841 . A 49 LEU HG . 30707 1 320 . 1 . 1 49 49 LEU HD11 H 1 0.713 0.005 . 2 . . 842 . A 49 LEU HD11 . 30707 1 321 . 1 . 1 49 49 LEU HD12 H 1 0.713 0.005 . 2 . . 842 . A 49 LEU HD12 . 30707 1 322 . 1 . 1 49 49 LEU HD13 H 1 0.713 0.005 . 2 . . 842 . A 49 LEU HD13 . 30707 1 323 . 1 . 1 49 49 LEU HD21 H 1 0.706 0.005 . 2 . . 1099 . A 49 LEU HD21 . 30707 1 324 . 1 . 1 49 49 LEU HD22 H 1 0.706 0.005 . 2 . . 1099 . A 49 LEU HD22 . 30707 1 325 . 1 . 1 49 49 LEU HD23 H 1 0.706 0.005 . 2 . . 1099 . A 49 LEU HD23 . 30707 1 326 . 1 . 1 49 49 LEU CA C 13 53.534 0.041 . 1 . . 296 . A 49 LEU CA . 30707 1 327 . 1 . 1 49 49 LEU CB C 13 44.760 0.067 . 1 . . 198 . A 49 LEU CB . 30707 1 328 . 1 . 1 49 49 LEU CG C 13 27.388 0.024 . 1 . . 840 . A 49 LEU CG . 30707 1 329 . 1 . 1 49 49 LEU CD1 C 13 25.051 0.023 . 2 . . 374 . A 49 LEU CD1 . 30707 1 330 . 1 . 1 49 49 LEU CD2 C 13 25.519 0.077 . 2 . . 1098 . A 49 LEU CD2 . 30707 1 331 . 1 . 1 49 49 LEU N N 15 126.581 0.039 . 1 . . 170 . A 49 LEU N . 30707 1 332 . 1 . 1 50 50 ILE H H 1 9.389 0.004 . 1 . . 101 . A 50 ILE H . 30707 1 333 . 1 . 1 50 50 ILE HA H 1 4.397 0.006 . 1 . . 747 . A 50 ILE HA . 30707 1 334 . 1 . 1 50 50 ILE HB H 1 1.663 0.007 . 1 . . 748 . A 50 ILE HB . 30707 1 335 . 1 . 1 50 50 ILE HG12 H 1 1.016 0.008 . 2 . . 843 . A 50 ILE HG12 . 30707 1 336 . 1 . 1 50 50 ILE HG13 H 1 1.397 0.005 . 2 . . 845 . A 50 ILE HG13 . 30707 1 337 . 1 . 1 50 50 ILE HG21 H 1 0.812 0.004 . 1 . . 1012 . A 50 ILE HG21 . 30707 1 338 . 1 . 1 50 50 ILE HG22 H 1 0.812 0.004 . 1 . . 1012 . A 50 ILE HG22 . 30707 1 339 . 1 . 1 50 50 ILE HG23 H 1 0.812 0.004 . 1 . . 1012 . A 50 ILE HG23 . 30707 1 340 . 1 . 1 50 50 ILE HD11 H 1 0.727 0.027 . 1 . . 438 . A 50 ILE HD11 . 30707 1 341 . 1 . 1 50 50 ILE HD12 H 1 0.727 0.027 . 1 . . 438 . A 50 ILE HD12 . 30707 1 342 . 1 . 1 50 50 ILE HD13 H 1 0.727 0.027 . 1 . . 438 . A 50 ILE HD13 . 30707 1 343 . 1 . 1 50 50 ILE CA C 13 60.524 0.053 . 1 . . 373 . A 50 ILE CA . 30707 1 344 . 1 . 1 50 50 ILE CB C 13 41.501 0.024 . 1 . . 271 . A 50 ILE CB . 30707 1 345 . 1 . 1 50 50 ILE CG1 C 13 27.547 0.043 . 1 . . 844 . A 50 ILE CG1 . 30707 1 346 . 1 . 1 50 50 ILE CG2 C 13 17.270 0.099 . 1 . . 372 . A 50 ILE CG2 . 30707 1 347 . 1 . 1 50 50 ILE CD1 C 13 13.913 0.013 . 1 . . 371 . A 50 ILE CD1 . 30707 1 348 . 1 . 1 50 50 ILE N N 15 129.946 0.006 . 1 . . 102 . A 50 ILE N . 30707 1 349 . 1 . 1 51 51 THR H H 1 8.585 0.004 . 1 . . 125 . A 51 THR H . 30707 1 350 . 1 . 1 51 51 THR HA H 1 4.863 0.007 . 1 . . 675 . A 51 THR HA . 30707 1 351 . 1 . 1 51 51 THR HB H 1 4.110 0.006 . 1 . . 473 . A 51 THR HB . 30707 1 352 . 1 . 1 51 51 THR HG21 H 1 1.099 0.013 . 1 . . 437 . A 51 THR HG21 . 30707 1 353 . 1 . 1 51 51 THR HG22 H 1 1.099 0.013 . 1 . . 437 . A 51 THR HG22 . 30707 1 354 . 1 . 1 51 51 THR HG23 H 1 1.099 0.013 . 1 . . 437 . A 51 THR HG23 . 30707 1 355 . 1 . 1 51 51 THR CA C 13 60.558 0.058 . 1 . . 272 . A 51 THR CA . 30707 1 356 . 1 . 1 51 51 THR CB C 13 69.185 0.059 . 1 . . 252 . A 51 THR CB . 30707 1 357 . 1 . 1 51 51 THR CG2 C 13 22.054 0.046 . 1 . . 370 . A 51 THR CG2 . 30707 1 358 . 1 . 1 51 51 THR N N 15 120.411 0.024 . 1 . . 126 . A 51 THR N . 30707 1 359 . 1 . 1 52 52 VAL H H 1 8.603 0.005 . 1 . . 299 . A 52 VAL H . 30707 1 360 . 1 . 1 52 52 VAL HA H 1 4.551 0.003 . 1 . . 677 . A 52 VAL HA . 30707 1 361 . 1 . 1 52 52 VAL HB H 1 1.978 0.003 . 1 . . 678 . A 52 VAL HB . 30707 1 362 . 1 . 1 52 52 VAL HG11 H 1 0.805 0.005 . 2 . . 680 . A 52 VAL HG11 . 30707 1 363 . 1 . 1 52 52 VAL HG12 H 1 0.805 0.005 . 2 . . 680 . A 52 VAL HG12 . 30707 1 364 . 1 . 1 52 52 VAL HG13 H 1 0.805 0.005 . 2 . . 680 . A 52 VAL HG13 . 30707 1 365 . 1 . 1 52 52 VAL HG21 H 1 0.822 0.006 . 2 . . 1025 . A 52 VAL HG21 . 30707 1 366 . 1 . 1 52 52 VAL HG22 H 1 0.822 0.006 . 2 . . 1025 . A 52 VAL HG22 . 30707 1 367 . 1 . 1 52 52 VAL HG23 H 1 0.822 0.006 . 2 . . 1025 . A 52 VAL HG23 . 30707 1 368 . 1 . 1 52 52 VAL CA C 13 58.920 0.045 . 1 . . 676 . A 52 VAL CA . 30707 1 369 . 1 . 1 52 52 VAL CB C 13 33.852 0.092 . 1 . . 369 . A 52 VAL CB . 30707 1 370 . 1 . 1 52 52 VAL CG1 C 13 20.830 0.058 . 2 . . 679 . A 52 VAL CG1 . 30707 1 371 . 1 . 1 52 52 VAL CG2 C 13 21.433 0.063 . 2 . . 1024 . A 52 VAL CG2 . 30707 1 372 . 1 . 1 52 52 VAL N N 15 125.172 0.091 . 1 . . 300 . A 52 VAL N . 30707 1 373 . 1 . 1 53 53 PRO HA H 1 4.635 0.001 . 1 . . 846 . A 53 PRO HA . 30707 1 374 . 1 . 1 53 53 PRO HB2 H 1 2.089 0.006 . 2 . . 848 . A 53 PRO HB2 . 30707 1 375 . 1 . 1 53 53 PRO HB3 H 1 2.106 0.001 . 2 . . 849 . A 53 PRO HB3 . 30707 1 376 . 1 . 1 53 53 PRO HG2 H 1 1.995 0.007 . 1 . . 851 . A 53 PRO HG2 . 30707 1 377 . 1 . 1 53 53 PRO HD2 H 1 3.770 0.009 . 2 . . 853 . A 53 PRO HD2 . 30707 1 378 . 1 . 1 53 53 PRO HD3 H 1 3.724 0.007 . 2 . . 854 . A 53 PRO HD3 . 30707 1 379 . 1 . 1 53 53 PRO CA C 13 62.647 0.043 . 1 . . 201 . A 53 PRO CA . 30707 1 380 . 1 . 1 53 53 PRO CB C 13 31.307 0.068 . 1 . . 847 . A 53 PRO CB . 30707 1 381 . 1 . 1 53 53 PRO CG C 13 26.790 0.028 . 1 . . 850 . A 53 PRO CG . 30707 1 382 . 1 . 1 53 53 PRO CD C 13 50.782 0.034 . 1 . . 852 . A 53 PRO CD . 30707 1 383 . 1 . 1 54 54 GLY H H 1 7.587 0.002 . 1 . . 11 . A 54 GLY H . 30707 1 384 . 1 . 1 54 54 GLY HA2 H 1 3.945 0.017 . 2 . . 436 . A 54 GLY HA2 . 30707 1 385 . 1 . 1 54 54 GLY HA3 H 1 4.053 0.002 . 2 . . 681 . A 54 GLY HA3 . 30707 1 386 . 1 . 1 54 54 GLY CA C 13 44.903 0.03 . 1 . . 228 . A 54 GLY CA . 30707 1 387 . 1 . 1 54 54 GLY N N 15 108.300 0.025 . 1 . . 12 . A 54 GLY N . 30707 1 388 . 1 . 1 55 55 SER H H 1 8.330 0.005 . 1 . . 51 . A 55 SER H . 30707 1 389 . 1 . 1 55 55 SER HA H 1 4.752 0.013 . 1 . . 682 . A 55 SER HA . 30707 1 390 . 1 . 1 55 55 SER HB2 H 1 3.946 0.003 . 2 . . 683 . A 55 SER HB2 . 30707 1 391 . 1 . 1 55 55 SER HB3 H 1 4.261 0.002 . 2 . . 684 . A 55 SER HB3 . 30707 1 392 . 1 . 1 55 55 SER CA C 13 56.209 0.025 . 1 . . 230 . A 55 SER CA . 30707 1 393 . 1 . 1 55 55 SER CB C 13 63.757 0.047 . 1 . . 229 . A 55 SER CB . 30707 1 394 . 1 . 1 55 55 SER N N 15 116.024 0.039 . 1 . . 52 . A 55 SER N . 30707 1 395 . 1 . 1 56 56 PRO HA H 1 4.089 0.003 . 1 . . 1119 . A 56 PRO HA . 30707 1 396 . 1 . 1 56 56 PRO HB2 H 1 2.198 0.004 . 2 . . 1123 . A 56 PRO HB2 . 30707 1 397 . 1 . 1 56 56 PRO HB3 H 1 1.948 0.008 . 2 . . 1124 . A 56 PRO HB3 . 30707 1 398 . 1 . 1 56 56 PRO HG2 H 1 2.203 0.001 . 2 . . 1127 . A 56 PRO HG2 . 30707 1 399 . 1 . 1 56 56 PRO HG3 H 1 1.981 0.005 . 2 . . 1128 . A 56 PRO HG3 . 30707 1 400 . 1 . 1 56 56 PRO HD2 H 1 3.972 0.006 . 1 . . 1130 . A 56 PRO HD2 . 30707 1 401 . 1 . 1 56 56 PRO CA C 13 66.219 0.02 . 1 . . 1118 . A 56 PRO CA . 30707 1 402 . 1 . 1 56 56 PRO CB C 13 32.172 0.036 . 1 . . 1122 . A 56 PRO CB . 30707 1 403 . 1 . 1 56 56 PRO CG C 13 28.328 0.007 . 1 . . 1126 . A 56 PRO CG . 30707 1 404 . 1 . 1 56 56 PRO CD C 13 50.531 0.038 . 1 . . 1129 . A 56 PRO CD . 30707 1 405 . 1 . 1 57 57 GLU H H 1 8.802 0.003 . 1 . . 1110 . A 57 GLU H . 30707 1 406 . 1 . 1 57 57 GLU CA C 13 60.551 . . 1 . . 1114 . A 57 GLU CA . 30707 1 407 . 1 . 1 57 57 GLU CB C 13 29.272 . . 1 . . 1115 . A 57 GLU CB . 30707 1 408 . 1 . 1 57 57 GLU N N 15 116.102 0.013 . 1 . . 1111 . A 57 GLU N . 30707 1 409 . 1 . 1 58 58 GLU H H 1 7.696 0.003 . 1 . . 1112 . A 58 GLU H . 30707 1 410 . 1 . 1 58 58 GLU CA C 13 59.463 . . 1 . . 1116 . A 58 GLU CA . 30707 1 411 . 1 . 1 58 58 GLU CB C 13 29.207 . . 1 . . 1117 . A 58 GLU CB . 30707 1 412 . 1 . 1 58 58 GLU N N 15 119.590 0.018 . 1 . . 1113 . A 58 GLU N . 30707 1 413 . 1 . 1 59 59 ALA H H 1 7.865 0.006 . 1 . . 159 . A 59 ALA H . 30707 1 414 . 1 . 1 59 59 ALA HA H 1 3.924 0.012 . 1 . . 434 . A 59 ALA HA . 30707 1 415 . 1 . 1 59 59 ALA HB1 H 1 1.318 0.013 . 1 . . 435 . A 59 ALA HB1 . 30707 1 416 . 1 . 1 59 59 ALA HB2 H 1 1.318 0.013 . 1 . . 435 . A 59 ALA HB2 . 30707 1 417 . 1 . 1 59 59 ALA HB3 H 1 1.318 0.013 . 1 . . 435 . A 59 ALA HB3 . 30707 1 418 . 1 . 1 59 59 ALA CA C 13 55.040 0.036 . 1 . . 243 . A 59 ALA CA . 30707 1 419 . 1 . 1 59 59 ALA CB C 13 19.939 0.025 . 1 . . 289 . A 59 ALA CB . 30707 1 420 . 1 . 1 59 59 ALA N N 15 121.810 0.013 . 1 . . 160 . A 59 ALA N . 30707 1 421 . 1 . 1 60 60 ILE H H 1 8.189 0.004 . 1 . . 75 . A 60 ILE H . 30707 1 422 . 1 . 1 60 60 ILE HA H 1 3.416 0.006 . 1 . . 752 . A 60 ILE HA . 30707 1 423 . 1 . 1 60 60 ILE HB H 1 1.737 0.003 . 1 . . 754 . A 60 ILE HB . 30707 1 424 . 1 . 1 60 60 ILE HG12 H 1 0.799 0.0 . 2 . . 813 . A 60 ILE HG12 . 30707 1 425 . 1 . 1 60 60 ILE HG13 H 1 1.850 0.003 . 2 . . 1002 . A 60 ILE HG13 . 30707 1 426 . 1 . 1 60 60 ILE HG21 H 1 0.728 0.004 . 1 . . 1047 . A 60 ILE HG21 . 30707 1 427 . 1 . 1 60 60 ILE HG22 H 1 0.728 0.004 . 1 . . 1047 . A 60 ILE HG22 . 30707 1 428 . 1 . 1 60 60 ILE HG23 H 1 0.728 0.004 . 1 . . 1047 . A 60 ILE HG23 . 30707 1 429 . 1 . 1 60 60 ILE HD11 H 1 0.796 0.005 . 1 . . 1004 . A 60 ILE HD11 . 30707 1 430 . 1 . 1 60 60 ILE HD12 H 1 0.796 0.005 . 1 . . 1004 . A 60 ILE HD12 . 30707 1 431 . 1 . 1 60 60 ILE HD13 H 1 0.796 0.005 . 1 . . 1004 . A 60 ILE HD13 . 30707 1 432 . 1 . 1 60 60 ILE CA C 13 65.465 0.043 . 1 . . 244 . A 60 ILE CA . 30707 1 433 . 1 . 1 60 60 ILE CB C 13 38.034 0.026 . 1 . . 753 . A 60 ILE CB . 30707 1 434 . 1 . 1 60 60 ILE CG1 C 13 29.938 0.055 . 1 . . 661 . A 60 ILE CG1 . 30707 1 435 . 1 . 1 60 60 ILE CG2 C 13 18.191 0.021 . 1 . . 1046 . A 60 ILE CG2 . 30707 1 436 . 1 . 1 60 60 ILE CD1 C 13 14.848 0.02 . 1 . . 1003 . A 60 ILE CD1 . 30707 1 437 . 1 . 1 60 60 ILE N N 15 118.078 0.007 . 1 . . 76 . A 60 ILE N . 30707 1 438 . 1 . 1 61 61 ARG H H 1 7.873 0.005 . 1 . . 301 . A 61 ARG H . 30707 1 439 . 1 . 1 61 61 ARG HA H 1 3.992 0.005 . 1 . . 756 . A 61 ARG HA . 30707 1 440 . 1 . 1 61 61 ARG HB2 H 1 1.838 0.003 . 1 . . 757 . A 61 ARG HB2 . 30707 1 441 . 1 . 1 61 61 ARG HG2 H 1 1.614 0.007 . 2 . . 860 . A 61 ARG HG2 . 30707 1 442 . 1 . 1 61 61 ARG HG3 H 1 1.719 0.003 . 2 . . 861 . A 61 ARG HG3 . 30707 1 443 . 1 . 1 61 61 ARG HD2 H 1 3.126 0.018 . 1 . . 433 . A 61 ARG HD2 . 30707 1 444 . 1 . 1 61 61 ARG CA C 13 59.595 0.026 . 1 . . 755 . A 61 ARG CA . 30707 1 445 . 1 . 1 61 61 ARG CB C 13 29.310 0.001 . 1 . . 364 . A 61 ARG CB . 30707 1 446 . 1 . 1 61 61 ARG CG C 13 27.663 0.023 . 1 . . 859 . A 61 ARG CG . 30707 1 447 . 1 . 1 61 61 ARG CD C 13 43.202 0.105 . 1 . . 363 . A 61 ARG CD . 30707 1 448 . 1 . 1 61 61 ARG N N 15 119.424 0.03 . 1 . . 302 . A 61 ARG N . 30707 1 449 . 1 . 1 62 62 LEU H H 1 7.940 0.005 . 1 . . 107 . A 62 LEU H . 30707 1 450 . 1 . 1 62 62 LEU HA H 1 4.111 0.006 . 1 . . 685 . A 62 LEU HA . 30707 1 451 . 1 . 1 62 62 LEU HB2 H 1 1.811 0.003 . 2 . . 862 . A 62 LEU HB2 . 30707 1 452 . 1 . 1 62 62 LEU HB3 H 1 1.586 0.005 . 2 . . 863 . A 62 LEU HB3 . 30707 1 453 . 1 . 1 62 62 LEU HG H 1 1.523 0.007 . 1 . . 864 . A 62 LEU HG . 30707 1 454 . 1 . 1 62 62 LEU HD11 H 1 0.884 0.005 . 2 . . 1057 . A 62 LEU HD11 . 30707 1 455 . 1 . 1 62 62 LEU HD12 H 1 0.884 0.005 . 2 . . 1057 . A 62 LEU HD12 . 30707 1 456 . 1 . 1 62 62 LEU HD13 H 1 0.884 0.005 . 2 . . 1057 . A 62 LEU HD13 . 30707 1 457 . 1 . 1 62 62 LEU HD21 H 1 0.844 0.009 . 2 . . 1069 . A 62 LEU HD21 . 30707 1 458 . 1 . 1 62 62 LEU HD22 H 1 0.844 0.009 . 2 . . 1069 . A 62 LEU HD22 . 30707 1 459 . 1 . 1 62 62 LEU HD23 H 1 0.844 0.009 . 2 . . 1069 . A 62 LEU HD23 . 30707 1 460 . 1 . 1 62 62 LEU CA C 13 57.896 0.039 . 1 . . 297 . A 62 LEU CA . 30707 1 461 . 1 . 1 62 62 LEU CB C 13 41.203 0.086 . 1 . . 261 . A 62 LEU CB . 30707 1 462 . 1 . 1 62 62 LEU CG C 13 27.014 0.033 . 1 . . 362 . A 62 LEU CG . 30707 1 463 . 1 . 1 62 62 LEU CD1 C 13 23.319 0.016 . 2 . . 1056 . A 62 LEU CD1 . 30707 1 464 . 1 . 1 62 62 LEU CD2 C 13 25.468 0.039 . 2 . . 1068 . A 62 LEU CD2 . 30707 1 465 . 1 . 1 62 62 LEU N N 15 122.193 0.023 . 1 . . 108 . A 62 LEU N . 30707 1 466 . 1 . 1 63 63 ALA H H 1 8.212 0.004 . 1 . . 177 . A 63 ALA H . 30707 1 467 . 1 . 1 63 63 ALA HA H 1 3.729 0.005 . 1 . . 687 . A 63 ALA HA . 30707 1 468 . 1 . 1 63 63 ALA HB1 H 1 1.418 0.006 . 1 . . 1039 . A 63 ALA HB1 . 30707 1 469 . 1 . 1 63 63 ALA HB2 H 1 1.418 0.006 . 1 . . 1039 . A 63 ALA HB2 . 30707 1 470 . 1 . 1 63 63 ALA HB3 H 1 1.418 0.006 . 1 . . 1039 . A 63 ALA HB3 . 30707 1 471 . 1 . 1 63 63 ALA CA C 13 55.262 0.046 . 1 . . 185 . A 63 ALA CA . 30707 1 472 . 1 . 1 63 63 ALA CB C 13 20.142 0.017 . 1 . . 1038 . A 63 ALA CB . 30707 1 473 . 1 . 1 63 63 ALA N N 15 121.132 0.017 . 1 . . 178 . A 63 ALA N . 30707 1 474 . 1 . 1 64 64 GLN H H 1 7.995 0.006 . 1 . . 63 . A 64 GLN H . 30707 1 475 . 1 . 1 64 64 GLN HA H 1 3.556 0.005 . 1 . . 758 . A 64 GLN HA . 30707 1 476 . 1 . 1 64 64 GLN HB2 H 1 1.912 0.013 . 2 . . 431 . A 64 GLN HB2 . 30707 1 477 . 1 . 1 64 64 GLN HB3 H 1 1.971 0.007 . 2 . . 759 . A 64 GLN HB3 . 30707 1 478 . 1 . 1 64 64 GLN HE21 H 1 6.530 0.002 . 1 . . 1144 . A 64 GLN HE21 . 30707 1 479 . 1 . 1 64 64 GLN HE22 H 1 6.792 0.007 . 1 . . 1145 . A 64 GLN HE22 . 30707 1 480 . 1 . 1 64 64 GLN CA C 13 59.601 0.04 . 1 . . 234 . A 64 GLN CA . 30707 1 481 . 1 . 1 64 64 GLN CB C 13 28.039 0.026 . 1 . . 274 . A 64 GLN CB . 30707 1 482 . 1 . 1 64 64 GLN CG C 13 33.672 . . 1 . . 361 . A 64 GLN CG . 30707 1 483 . 1 . 1 64 64 GLN N N 15 115.654 0.025 . 1 . . 64 . A 64 GLN N . 30707 1 484 . 1 . 1 64 64 GLN NE2 N 15 109.754 0.033 . 1 . . 1143 . A 64 GLN NE2 . 30707 1 485 . 1 . 1 65 65 GLU H H 1 7.870 0.003 . 1 . . 133 . A 65 GLU H . 30707 1 486 . 1 . 1 65 65 GLU HA H 1 3.870 0.004 . 1 . . 868 . A 65 GLU HA . 30707 1 487 . 1 . 1 65 65 GLU HB2 H 1 2.095 0.006 . 1 . . 866 . A 65 GLU HB2 . 30707 1 488 . 1 . 1 65 65 GLU CA C 13 59.715 0.071 . 1 . . 867 . A 65 GLU CA . 30707 1 489 . 1 . 1 65 65 GLU CB C 13 29.529 0.015 . 1 . . 865 . A 65 GLU CB . 30707 1 490 . 1 . 1 65 65 GLU CG C 13 36.190 . . 1 . . 360 . A 65 GLU CG . 30707 1 491 . 1 . 1 65 65 GLU N N 15 120.619 0.023 . 1 . . 134 . A 65 GLU N . 30707 1 492 . 1 . 1 66 66 ILE H H 1 8.391 0.002 . 1 . . 25 . A 66 ILE H . 30707 1 493 . 1 . 1 66 66 ILE HA H 1 3.488 0.003 . 1 . . 869 . A 66 ILE HA . 30707 1 494 . 1 . 1 66 66 ILE HB H 1 1.922 0.003 . 1 . . 870 . A 66 ILE HB . 30707 1 495 . 1 . 1 66 66 ILE HG12 H 1 1.830 0.003 . 2 . . 1015 . A 66 ILE HG12 . 30707 1 496 . 1 . 1 66 66 ILE HG13 H 1 0.944 0.004 . 2 . . 1073 . A 66 ILE HG13 . 30707 1 497 . 1 . 1 66 66 ILE HG21 H 1 0.752 0.003 . 1 . . 1017 . A 66 ILE HG21 . 30707 1 498 . 1 . 1 66 66 ILE HG22 H 1 0.752 0.003 . 1 . . 1017 . A 66 ILE HG22 . 30707 1 499 . 1 . 1 66 66 ILE HG23 H 1 0.752 0.003 . 1 . . 1017 . A 66 ILE HG23 . 30707 1 500 . 1 . 1 66 66 ILE HD11 H 1 0.716 0.01 . 1 . . 1019 . A 66 ILE HD11 . 30707 1 501 . 1 . 1 66 66 ILE HD12 H 1 0.716 0.01 . 1 . . 1019 . A 66 ILE HD12 . 30707 1 502 . 1 . 1 66 66 ILE HD13 H 1 0.716 0.01 . 1 . . 1019 . A 66 ILE HD13 . 30707 1 503 . 1 . 1 66 66 ILE CA C 13 65.266 0.05 . 1 . . 288 . A 66 ILE CA . 30707 1 504 . 1 . 1 66 66 ILE CB C 13 38.154 0.064 . 1 . . 209 . A 66 ILE CB . 30707 1 505 . 1 . 1 66 66 ILE CG1 C 13 29.408 0.087 . 1 . . 1072 . A 66 ILE CG1 . 30707 1 506 . 1 . 1 66 66 ILE CG2 C 13 16.412 0.042 . 1 . . 1016 . A 66 ILE CG2 . 30707 1 507 . 1 . 1 66 66 ILE CD1 C 13 14.356 0.027 . 1 . . 1018 . A 66 ILE CD1 . 30707 1 508 . 1 . 1 66 66 ILE N N 15 119.505 0.007 . 1 . . 26 . A 66 ILE N . 30707 1 509 . 1 . 1 67 67 ALA H H 1 7.735 0.004 . 1 . . 157 . A 67 ALA H . 30707 1 510 . 1 . 1 67 67 ALA HA H 1 4.033 0.011 . 1 . . 430 . A 67 ALA HA . 30707 1 511 . 1 . 1 67 67 ALA HB1 H 1 1.548 0.009 . 1 . . 1033 . A 67 ALA HB1 . 30707 1 512 . 1 . 1 67 67 ALA HB2 H 1 1.548 0.009 . 1 . . 1033 . A 67 ALA HB2 . 30707 1 513 . 1 . 1 67 67 ALA HB3 H 1 1.548 0.009 . 1 . . 1033 . A 67 ALA HB3 . 30707 1 514 . 1 . 1 67 67 ALA CA C 13 54.998 0.039 . 1 . . 359 . A 67 ALA CA . 30707 1 515 . 1 . 1 67 67 ALA CB C 13 19.090 0.075 . 1 . . 1032 . A 67 ALA CB . 30707 1 516 . 1 . 1 67 67 ALA N N 15 120.351 0.017 . 1 . . 158 . A 67 ALA N . 30707 1 517 . 1 . 1 68 68 GLU H H 1 8.608 0.007 . 1 . . 69 . A 68 GLU H . 30707 1 518 . 1 . 1 68 68 GLU HA H 1 3.676 0.006 . 1 . . 871 . A 68 GLU HA . 30707 1 519 . 1 . 1 68 68 GLU HB2 H 1 1.576 0.006 . 2 . . 872 . A 68 GLU HB2 . 30707 1 520 . 1 . 1 68 68 GLU HB3 H 1 1.670 0.003 . 2 . . 873 . A 68 GLU HB3 . 30707 1 521 . 1 . 1 68 68 GLU HG2 H 1 1.394 0.013 . 2 . . 874 . A 68 GLU HG2 . 30707 1 522 . 1 . 1 68 68 GLU HG3 H 1 1.824 0.008 . 2 . . 875 . A 68 GLU HG3 . 30707 1 523 . 1 . 1 68 68 GLU CA C 13 59.227 0.071 . 1 . . 233 . A 68 GLU CA . 30707 1 524 . 1 . 1 68 68 GLU CB C 13 29.836 0.001 . 1 . . 238 . A 68 GLU CB . 30707 1 525 . 1 . 1 68 68 GLU CG C 13 36.225 0.069 . 1 . . 358 . A 68 GLU CG . 30707 1 526 . 1 . 1 68 68 GLU N N 15 118.204 0.012 . 1 . . 70 . A 68 GLU N . 30707 1 527 . 1 . 1 69 69 LYS H H 1 7.677 0.005 . 1 . . 77 . A 69 LYS H . 30707 1 528 . 1 . 1 69 69 LYS HA H 1 4.269 0.012 . 1 . . 444 . A 69 LYS HA . 30707 1 529 . 1 . 1 69 69 LYS HB2 H 1 1.892 0.01 . 2 . . 665 . A 69 LYS HB2 . 30707 1 530 . 1 . 1 69 69 LYS HB3 H 1 1.763 0.004 . 2 . . 666 . A 69 LYS HB3 . 30707 1 531 . 1 . 1 69 69 LYS HG2 H 1 1.575 0.033 . 2 . . 447 . A 69 LYS HG2 . 30707 1 532 . 1 . 1 69 69 LYS HG3 H 1 1.438 0.039 . 2 . . 448 . A 69 LYS HG3 . 30707 1 533 . 1 . 1 69 69 LYS HD2 H 1 1.736 0.025 . 1 . . 446 . A 69 LYS HD2 . 30707 1 534 . 1 . 1 69 69 LYS HE2 H 1 2.872 0.029 . 1 . . 445 . A 69 LYS HE2 . 30707 1 535 . 1 . 1 69 69 LYS CA C 13 56.017 0.074 . 1 . . 295 . A 69 LYS CA . 30707 1 536 . 1 . 1 69 69 LYS CB C 13 32.680 0.077 . 1 . . 275 . A 69 LYS CB . 30707 1 537 . 1 . 1 69 69 LYS CG C 13 25.396 0.022 . 1 . . 379 . A 69 LYS CG . 30707 1 538 . 1 . 1 69 69 LYS CD C 13 28.056 0.022 . 1 . . 378 . A 69 LYS CD . 30707 1 539 . 1 . 1 69 69 LYS CE C 13 42.044 0.0 . 1 . . 377 . A 69 LYS CE . 30707 1 540 . 1 . 1 69 69 LYS N N 15 115.196 0.02 . 1 . . 78 . A 69 LYS N . 30707 1 541 . 1 . 1 70 70 ALA H H 1 7.262 0.003 . 1 . . 135 . A 70 ALA H . 30707 1 542 . 1 . 1 70 70 ALA HA H 1 4.510 0.017 . 1 . . 443 . A 70 ALA HA . 30707 1 543 . 1 . 1 70 70 ALA HB1 H 1 1.634 0.004 . 1 . . 1106 . A 70 ALA HB1 . 30707 1 544 . 1 . 1 70 70 ALA HB2 H 1 1.634 0.004 . 1 . . 1106 . A 70 ALA HB2 . 30707 1 545 . 1 . 1 70 70 ALA HB3 H 1 1.634 0.004 . 1 . . 1106 . A 70 ALA HB3 . 30707 1 546 . 1 . 1 70 70 ALA CA C 13 51.397 0.046 . 1 . . 231 . A 70 ALA CA . 30707 1 547 . 1 . 1 70 70 ALA CB C 13 19.034 0.02 . 1 . . 1107 . A 70 ALA CB . 30707 1 548 . 1 . 1 70 70 ALA N N 15 125.040 0.01 . 1 . . 136 . A 70 ALA N . 30707 1 549 . 1 . 1 71 71 PRO HA H 1 4.629 0.004 . 1 . . 876 . A 71 PRO HA . 30707 1 550 . 1 . 1 71 71 PRO HB2 H 1 2.240 0.004 . 2 . . 877 . A 71 PRO HB2 . 30707 1 551 . 1 . 1 71 71 PRO HB3 H 1 2.107 0.007 . 2 . . 879 . A 71 PRO HB3 . 30707 1 552 . 1 . 1 71 71 PRO HG2 H 1 1.974 0.005 . 2 . . 881 . A 71 PRO HG2 . 30707 1 553 . 1 . 1 71 71 PRO HG3 H 1 2.100 0.001 . 2 . . 882 . A 71 PRO HG3 . 30707 1 554 . 1 . 1 71 71 PRO HD2 H 1 3.869 0.009 . 2 . . 884 . A 71 PRO HD2 . 30707 1 555 . 1 . 1 71 71 PRO HD3 H 1 3.841 0.008 . 2 . . 885 . A 71 PRO HD3 . 30707 1 556 . 1 . 1 71 71 PRO CA C 13 63.302 0.086 . 1 . . 196 . A 71 PRO CA . 30707 1 557 . 1 . 1 71 71 PRO CB C 13 31.614 0.077 . 1 . . 878 . A 71 PRO CB . 30707 1 558 . 1 . 1 71 71 PRO CG C 13 27.103 0.054 . 1 . . 880 . A 71 PRO CG . 30707 1 559 . 1 . 1 71 71 PRO CD C 13 50.778 0.062 . 1 . . 883 . A 71 PRO CD . 30707 1 560 . 1 . 1 72 72 GLY H H 1 7.426 0.005 . 1 . . 3 . A 72 GLY H . 30707 1 561 . 1 . 1 72 72 GLY HA2 H 1 4.420 0.006 . 2 . . 886 . A 72 GLY HA2 . 30707 1 562 . 1 . 1 72 72 GLY HA3 H 1 3.865 0.004 . 2 . . 887 . A 72 GLY HA3 . 30707 1 563 . 1 . 1 72 72 GLY CA C 13 44.259 0.049 . 1 . . 197 . A 72 GLY CA . 30707 1 564 . 1 . 1 72 72 GLY N N 15 108.740 0.048 . 1 . . 4 . A 72 GLY N . 30707 1 565 . 1 . 1 73 73 PRO HA H 1 4.467 0.003 . 1 . . 892 . A 73 PRO HA . 30707 1 566 . 1 . 1 73 73 PRO HB2 H 1 2.322 0.006 . 2 . . 889 . A 73 PRO HB2 . 30707 1 567 . 1 . 1 73 73 PRO HB3 H 1 2.002 0.007 . 2 . . 891 . A 73 PRO HB3 . 30707 1 568 . 1 . 1 73 73 PRO HG2 H 1 2.101 0.001 . 2 . . 894 . A 73 PRO HG2 . 30707 1 569 . 1 . 1 73 73 PRO HG3 H 1 2.005 0.008 . 2 . . 895 . A 73 PRO HG3 . 30707 1 570 . 1 . 1 73 73 PRO HD2 H 1 3.619 0.01 . 2 . . 897 . A 73 PRO HD2 . 30707 1 571 . 1 . 1 73 73 PRO HD3 H 1 3.566 0.009 . 2 . . 898 . A 73 PRO HD3 . 30707 1 572 . 1 . 1 73 73 PRO CA C 13 63.909 0.063 . 1 . . 888 . A 73 PRO CA . 30707 1 573 . 1 . 1 73 73 PRO CB C 13 32.341 0.02 . 1 . . 890 . A 73 PRO CB . 30707 1 574 . 1 . 1 73 73 PRO CG C 13 27.727 0.061 . 1 . . 893 . A 73 PRO CG . 30707 1 575 . 1 . 1 73 73 PRO CD C 13 49.527 0.009 . 1 . . 896 . A 73 PRO CD . 30707 1 576 . 1 . 1 74 74 VAL H H 1 8.298 0.005 . 1 . . 173 . A 74 VAL H . 30707 1 577 . 1 . 1 74 74 VAL HA H 1 5.357 0.009 . 1 . . 427 . A 74 VAL HA . 30707 1 578 . 1 . 1 74 74 VAL HB H 1 2.036 0.015 . 1 . . 428 . A 74 VAL HB . 30707 1 579 . 1 . 1 74 74 VAL HG11 H 1 0.866 0.006 . 2 . . 692 . A 74 VAL HG11 . 30707 1 580 . 1 . 1 74 74 VAL HG12 H 1 0.866 0.006 . 2 . . 692 . A 74 VAL HG12 . 30707 1 581 . 1 . 1 74 74 VAL HG13 H 1 0.866 0.006 . 2 . . 692 . A 74 VAL HG13 . 30707 1 582 . 1 . 1 74 74 VAL HG21 H 1 0.971 0.003 . 2 . . 1059 . A 74 VAL HG21 . 30707 1 583 . 1 . 1 74 74 VAL HG22 H 1 0.971 0.003 . 2 . . 1059 . A 74 VAL HG22 . 30707 1 584 . 1 . 1 74 74 VAL HG23 H 1 0.971 0.003 . 2 . . 1059 . A 74 VAL HG23 . 30707 1 585 . 1 . 1 74 74 VAL CA C 13 59.545 0.019 . 1 . . 279 . A 74 VAL CA . 30707 1 586 . 1 . 1 74 74 VAL CB C 13 35.510 0.069 . 1 . . 353 . A 74 VAL CB . 30707 1 587 . 1 . 1 74 74 VAL CG1 C 13 21.704 0.05 . 2 . . 691 . A 74 VAL CG1 . 30707 1 588 . 1 . 1 74 74 VAL CG2 C 13 20.951 0.057 . 2 . . 1058 . A 74 VAL CG2 . 30707 1 589 . 1 . 1 74 74 VAL N N 15 122.540 0.038 . 1 . . 174 . A 74 VAL N . 30707 1 590 . 1 . 1 75 75 LYS H H 1 8.521 0.003 . 1 . . 143 . A 75 LYS H . 30707 1 591 . 1 . 1 75 75 LYS HA H 1 4.959 0.016 . 1 . . 426 . A 75 LYS HA . 30707 1 592 . 1 . 1 75 75 LYS HB2 H 1 2.016 0.003 . 2 . . 760 . A 75 LYS HB2 . 30707 1 593 . 1 . 1 75 75 LYS HB3 H 1 1.791 0.004 . 2 . . 761 . A 75 LYS HB3 . 30707 1 594 . 1 . 1 75 75 LYS HG2 H 1 1.585 0.012 . 2 . . 899 . A 75 LYS HG2 . 30707 1 595 . 1 . 1 75 75 LYS HG3 H 1 1.480 0.004 . 2 . . 900 . A 75 LYS HG3 . 30707 1 596 . 1 . 1 75 75 LYS CA C 13 56.133 0.035 . 1 . . 186 . A 75 LYS CA . 30707 1 597 . 1 . 1 75 75 LYS CB C 13 36.794 0.001 . 1 . . 281 . A 75 LYS CB . 30707 1 598 . 1 . 1 75 75 LYS CG C 13 25.060 0.091 . 1 . . 352 . A 75 LYS CG . 30707 1 599 . 1 . 1 75 75 LYS CD C 13 29.060 . . 1 . . 351 . A 75 LYS CD . 30707 1 600 . 1 . 1 75 75 LYS CE C 13 41.872 . . 1 . . 350 . A 75 LYS CE . 30707 1 601 . 1 . 1 75 75 LYS N N 15 124.008 0.013 . 1 . . 144 . A 75 LYS N . 30707 1 602 . 1 . 1 76 76 VAL H H 1 8.413 0.003 . 1 . . 103 . A 76 VAL H . 30707 1 603 . 1 . 1 76 76 VAL HA H 1 5.463 0.005 . 1 . . 693 . A 76 VAL HA . 30707 1 604 . 1 . 1 76 76 VAL HB H 1 1.951 0.006 . 1 . . 694 . A 76 VAL HB . 30707 1 605 . 1 . 1 76 76 VAL HG11 H 1 0.853 0.018 . 2 . . 425 . A 76 VAL HG11 . 30707 1 606 . 1 . 1 76 76 VAL HG12 H 1 0.853 0.018 . 2 . . 425 . A 76 VAL HG12 . 30707 1 607 . 1 . 1 76 76 VAL HG13 H 1 0.853 0.018 . 2 . . 425 . A 76 VAL HG13 . 30707 1 608 . 1 . 1 76 76 VAL HG21 H 1 0.820 0.005 . 2 . . 695 . A 76 VAL HG21 . 30707 1 609 . 1 . 1 76 76 VAL HG22 H 1 0.820 0.005 . 2 . . 695 . A 76 VAL HG22 . 30707 1 610 . 1 . 1 76 76 VAL HG23 H 1 0.820 0.005 . 2 . . 695 . A 76 VAL HG23 . 30707 1 611 . 1 . 1 76 76 VAL CA C 13 60.423 0.066 . 1 . . 219 . A 76 VAL CA . 30707 1 612 . 1 . 1 76 76 VAL CB C 13 34.849 0.001 . 1 . . 259 . A 76 VAL CB . 30707 1 613 . 1 . 1 76 76 VAL CG1 C 13 20.781 0.043 . 2 . . 347 . A 76 VAL CG1 . 30707 1 614 . 1 . 1 76 76 VAL CG2 C 13 22.661 0.081 . 2 . . 346 . A 76 VAL CG2 . 30707 1 615 . 1 . 1 76 76 VAL N N 15 121.010 0.037 . 1 . . 104 . A 76 VAL N . 30707 1 616 . 1 . 1 77 77 LEU H H 1 8.831 0.007 . 1 . . 41 . A 77 LEU H . 30707 1 617 . 1 . 1 77 77 LEU HA H 1 4.791 0.02 . 1 . . 424 . A 77 LEU HA . 30707 1 618 . 1 . 1 77 77 LEU HB2 H 1 0.978 0.003 . 1 . . 901 . A 77 LEU HB2 . 30707 1 619 . 1 . 1 77 77 LEU HG H 1 0.988 0.002 . 1 . . 903 . A 77 LEU HG . 30707 1 620 . 1 . 1 77 77 LEU HD11 H 1 0.454 0.003 . 2 . . 1049 . A 77 LEU HD11 . 30707 1 621 . 1 . 1 77 77 LEU HD12 H 1 0.454 0.003 . 2 . . 1049 . A 77 LEU HD12 . 30707 1 622 . 1 . 1 77 77 LEU HD13 H 1 0.454 0.003 . 2 . . 1049 . A 77 LEU HD13 . 30707 1 623 . 1 . 1 77 77 LEU HD21 H 1 0.459 0.002 . 2 . . 1097 . A 77 LEU HD21 . 30707 1 624 . 1 . 1 77 77 LEU HD22 H 1 0.459 0.002 . 2 . . 1097 . A 77 LEU HD22 . 30707 1 625 . 1 . 1 77 77 LEU HD23 H 1 0.459 0.002 . 2 . . 1097 . A 77 LEU HD23 . 30707 1 626 . 1 . 1 77 77 LEU CA C 13 52.692 0.001 . 1 . . 349 . A 77 LEU CA . 30707 1 627 . 1 . 1 77 77 LEU CB C 13 43.007 0.083 . 1 . . 348 . A 77 LEU CB . 30707 1 628 . 1 . 1 77 77 LEU CG C 13 27.311 0.023 . 1 . . 902 . A 77 LEU CG . 30707 1 629 . 1 . 1 77 77 LEU CD1 C 13 22.451 0.015 . 2 . . 1048 . A 77 LEU CD1 . 30707 1 630 . 1 . 1 77 77 LEU CD2 C 13 26.281 0.034 . 2 . . 1096 . A 77 LEU CD2 . 30707 1 631 . 1 . 1 77 77 LEU N N 15 131.857 0.026 . 1 . . 42 . A 77 LEU N . 30707 1 632 . 1 . 1 78 78 VAL H H 1 9.252 0.002 . 1 . . 155 . A 78 VAL H . 30707 1 633 . 1 . 1 78 78 VAL HA H 1 4.712 0.011 . 1 . . 697 . A 78 VAL HA . 30707 1 634 . 1 . 1 78 78 VAL HB H 1 2.002 0.004 . 1 . . 696 . A 78 VAL HB . 30707 1 635 . 1 . 1 78 78 VAL HG11 H 1 0.688 0.022 . 2 . . 423 . A 78 VAL HG11 . 30707 1 636 . 1 . 1 78 78 VAL HG12 H 1 0.688 0.022 . 2 . . 423 . A 78 VAL HG12 . 30707 1 637 . 1 . 1 78 78 VAL HG13 H 1 0.688 0.022 . 2 . . 423 . A 78 VAL HG13 . 30707 1 638 . 1 . 1 78 78 VAL HG21 H 1 0.830 0.003 . 2 . . 1027 . A 78 VAL HG21 . 30707 1 639 . 1 . 1 78 78 VAL HG22 H 1 0.830 0.003 . 2 . . 1027 . A 78 VAL HG22 . 30707 1 640 . 1 . 1 78 78 VAL HG23 H 1 0.830 0.003 . 2 . . 1027 . A 78 VAL HG23 . 30707 1 641 . 1 . 1 78 78 VAL CA C 13 60.521 0.074 . 1 . . 345 . A 78 VAL CA . 30707 1 642 . 1 . 1 78 78 VAL CB C 13 32.922 0.084 . 1 . . 256 . A 78 VAL CB . 30707 1 643 . 1 . 1 78 78 VAL CG1 C 13 22.666 0.023 . 2 . . 344 . A 78 VAL CG1 . 30707 1 644 . 1 . 1 78 78 VAL CG2 C 13 18.007 0.083 . 2 . . 1026 . A 78 VAL CG2 . 30707 1 645 . 1 . 1 78 78 VAL N N 15 126.827 0.036 . 1 . . 156 . A 78 VAL N . 30707 1 646 . 1 . 1 79 79 LEU H H 1 9.027 0.005 . 1 . . 97 . A 79 LEU H . 30707 1 647 . 1 . 1 79 79 LEU HA H 1 5.277 0.013 . 1 . . 422 . A 79 LEU HA . 30707 1 648 . 1 . 1 79 79 LEU HB2 H 1 1.882 0.007 . 2 . . 698 . A 79 LEU HB2 . 30707 1 649 . 1 . 1 79 79 LEU HB3 H 1 1.078 0.007 . 2 . . 699 . A 79 LEU HB3 . 30707 1 650 . 1 . 1 79 79 LEU HG H 1 0.814 0.005 . 1 . . 701 . A 79 LEU HG . 30707 1 651 . 1 . 1 79 79 LEU HD11 H 1 0.841 0.006 . 1 . . 1100 . A 79 LEU HD11 . 30707 1 652 . 1 . 1 79 79 LEU HD12 H 1 0.841 0.006 . 1 . . 1100 . A 79 LEU HD12 . 30707 1 653 . 1 . 1 79 79 LEU HD13 H 1 0.841 0.006 . 1 . . 1100 . A 79 LEU HD13 . 30707 1 654 . 1 . 1 79 79 LEU CA C 13 52.546 0.035 . 1 . . 287 . A 79 LEU CA . 30707 1 655 . 1 . 1 79 79 LEU CB C 13 43.141 0.07 . 1 . . 220 . A 79 LEU CB . 30707 1 656 . 1 . 1 79 79 LEU CG C 13 26.382 0.06 . 1 . . 700 . A 79 LEU CG . 30707 1 657 . 1 . 1 79 79 LEU CD1 C 13 24.616 0.046 . 1 . . 343 . A 79 LEU CD1 . 30707 1 658 . 1 . 1 79 79 LEU N N 15 126.127 0.035 . 1 . . 98 . A 79 LEU N . 30707 1 659 . 1 . 1 80 80 ILE H H 1 8.561 0.005 . 1 . . 53 . A 80 ILE H . 30707 1 660 . 1 . 1 80 80 ILE HA H 1 4.696 0.005 . 1 . . 702 . A 80 ILE HA . 30707 1 661 . 1 . 1 80 80 ILE HB H 1 1.903 0.002 . 1 . . 467 . A 80 ILE HB . 30707 1 662 . 1 . 1 80 80 ILE HG12 H 1 1.409 0.003 . 2 . . 1070 . A 80 ILE HG12 . 30707 1 663 . 1 . 1 80 80 ILE HG13 H 1 0.811 0.002 . 2 . . 1071 . A 80 ILE HG13 . 30707 1 664 . 1 . 1 80 80 ILE HG21 H 1 0.831 0.002 . 1 . . 906 . A 80 ILE HG21 . 30707 1 665 . 1 . 1 80 80 ILE HG22 H 1 0.831 0.002 . 1 . . 906 . A 80 ILE HG22 . 30707 1 666 . 1 . 1 80 80 ILE HG23 H 1 0.831 0.002 . 1 . . 906 . A 80 ILE HG23 . 30707 1 667 . 1 . 1 80 80 ILE HD11 H 1 0.678 0.003 . 1 . . 1045 . A 80 ILE HD11 . 30707 1 668 . 1 . 1 80 80 ILE HD12 H 1 0.678 0.003 . 1 . . 1045 . A 80 ILE HD12 . 30707 1 669 . 1 . 1 80 80 ILE HD13 H 1 0.678 0.003 . 1 . . 1045 . A 80 ILE HD13 . 30707 1 670 . 1 . 1 80 80 ILE CA C 13 59.597 0.028 . 1 . . 342 . A 80 ILE CA . 30707 1 671 . 1 . 1 80 80 ILE CB C 13 40.388 0.058 . 1 . . 221 . A 80 ILE CB . 30707 1 672 . 1 . 1 80 80 ILE CG1 C 13 26.904 0.029 . 1 . . 904 . A 80 ILE CG1 . 30707 1 673 . 1 . 1 80 80 ILE CG2 C 13 17.931 0.039 . 1 . . 905 . A 80 ILE CG2 . 30707 1 674 . 1 . 1 80 80 ILE CD1 C 13 13.654 0.024 . 1 . . 1044 . A 80 ILE CD1 . 30707 1 675 . 1 . 1 80 80 ILE N N 15 119.382 0.076 . 1 . . 54 . A 80 ILE N . 30707 1 676 . 1 . 1 81 81 THR H H 1 8.149 0.006 . 1 . . 43 . A 81 THR H . 30707 1 677 . 1 . 1 81 81 THR HA H 1 4.978 0.003 . 1 . . 468 . A 81 THR HA . 30707 1 678 . 1 . 1 81 81 THR HB H 1 4.376 0.004 . 1 . . 470 . A 81 THR HB . 30707 1 679 . 1 . 1 81 81 THR HG21 H 1 1.248 0.003 . 1 . . 1055 . A 81 THR HG21 . 30707 1 680 . 1 . 1 81 81 THR HG22 H 1 1.248 0.003 . 1 . . 1055 . A 81 THR HG22 . 30707 1 681 . 1 . 1 81 81 THR HG23 H 1 1.248 0.003 . 1 . . 1055 . A 81 THR HG23 . 30707 1 682 . 1 . 1 81 81 THR CA C 13 61.652 0.059 . 1 . . 249 . A 81 THR CA . 30707 1 683 . 1 . 1 81 81 THR CB C 13 70.196 0.054 . 1 . . 248 . A 81 THR CB . 30707 1 684 . 1 . 1 81 81 THR CG2 C 13 21.164 0.033 . 1 . . 1054 . A 81 THR CG2 . 30707 1 685 . 1 . 1 81 81 THR N N 15 116.409 0.061 . 1 . . 44 . A 81 THR N . 30707 1 686 . 1 . 1 82 82 GLY H H 1 8.539 0.006 . 1 . . 85 . A 82 GLY H . 30707 1 687 . 1 . 1 82 82 GLY HA2 H 1 4.002 0.02 . 1 . . 420 . A 82 GLY HA2 . 30707 1 688 . 1 . 1 82 82 GLY CA C 13 45.496 0.088 . 1 . . 251 . A 82 GLY CA . 30707 1 689 . 1 . 1 82 82 GLY N N 15 110.827 0.026 . 1 . . 86 . A 82 GLY N . 30707 1 690 . 1 . 1 83 83 SER H H 1 8.277 0.003 . 1 . . 310 . A 83 SER H . 30707 1 691 . 1 . 1 83 83 SER HA H 1 4.570 0.001 . 1 . . 703 . A 83 SER HA . 30707 1 692 . 1 . 1 83 83 SER HB2 H 1 3.897 0.002 . 2 . . 704 . A 83 SER HB2 . 30707 1 693 . 1 . 1 83 83 SER HB3 H 1 3.763 0.002 . 2 . . 705 . A 83 SER HB3 . 30707 1 694 . 1 . 1 83 83 SER CA C 13 57.738 0.108 . 1 . . 341 . A 83 SER CA . 30707 1 695 . 1 . 1 83 83 SER CB C 13 64.387 0.044 . 1 . . 316 . A 83 SER CB . 30707 1 696 . 1 . 1 83 83 SER N N 15 115.859 0.003 . 1 . . 311 . A 83 SER N . 30707 1 697 . 1 . 1 84 84 ALA H H 1 8.347 0.006 . 1 . . 314 . A 84 ALA H . 30707 1 698 . 1 . 1 84 84 ALA HA H 1 4.399 0.02 . 1 . . 418 . A 84 ALA HA . 30707 1 699 . 1 . 1 84 84 ALA HB1 H 1 1.393 0.017 . 1 . . 419 . A 84 ALA HB1 . 30707 1 700 . 1 . 1 84 84 ALA HB2 H 1 1.393 0.017 . 1 . . 419 . A 84 ALA HB2 . 30707 1 701 . 1 . 1 84 84 ALA HB3 H 1 1.393 0.017 . 1 . . 419 . A 84 ALA HB3 . 30707 1 702 . 1 . 1 84 84 ALA CA C 13 52.205 0.029 . 1 . . 270 . A 84 ALA CA . 30707 1 703 . 1 . 1 84 84 ALA CB C 13 19.546 0.063 . 1 . . 269 . A 84 ALA CB . 30707 1 704 . 1 . 1 84 84 ALA N N 15 125.763 0.008 . 1 . . 315 . A 84 ALA N . 30707 1 705 . 1 . 1 85 85 ASP H H 1 8.434 0.005 . 1 . . 123 . A 85 ASP H . 30707 1 706 . 1 . 1 85 85 ASP HA H 1 4.834 0.006 . 1 . . 995 . A 85 ASP HA . 30707 1 707 . 1 . 1 85 85 ASP HB2 H 1 2.765 0.006 . 2 . . 996 . A 85 ASP HB2 . 30707 1 708 . 1 . 1 85 85 ASP HB3 H 1 2.711 0.008 . 2 . . 998 . A 85 ASP HB3 . 30707 1 709 . 1 . 1 85 85 ASP CA C 13 52.809 0.002 . 1 . . 994 . A 85 ASP CA . 30707 1 710 . 1 . 1 85 85 ASP CB C 13 41.589 0.077 . 1 . . 997 . A 85 ASP CB . 30707 1 711 . 1 . 1 85 85 ASP N N 15 122.077 0.01 . 1 . . 124 . A 85 ASP N . 30707 1 712 . 1 . 1 86 86 PRO HA H 1 4.246 0.005 . 1 . . 706 . A 86 PRO HA . 30707 1 713 . 1 . 1 86 86 PRO HB2 H 1 2.394 0.003 . 2 . . 707 . A 86 PRO HB2 . 30707 1 714 . 1 . 1 86 86 PRO HB3 H 1 2.031 0.005 . 2 . . 708 . A 86 PRO HB3 . 30707 1 715 . 1 . 1 86 86 PRO HG2 H 1 2.136 0.003 . 2 . . 908 . A 86 PRO HG2 . 30707 1 716 . 1 . 1 86 86 PRO HG3 H 1 2.061 0.005 . 2 . . 909 . A 86 PRO HG3 . 30707 1 717 . 1 . 1 86 86 PRO HD2 H 1 3.880 0.007 . 2 . . 911 . A 86 PRO HD2 . 30707 1 718 . 1 . 1 86 86 PRO HD3 H 1 4.020 0.002 . 2 . . 912 . A 86 PRO HD3 . 30707 1 719 . 1 . 1 86 86 PRO CA C 13 65.484 0.04 . 1 . . 195 . A 86 PRO CA . 30707 1 720 . 1 . 1 86 86 PRO CB C 13 32.350 0.017 . 1 . . 340 . A 86 PRO CB . 30707 1 721 . 1 . 1 86 86 PRO CG C 13 27.646 0.072 . 1 . . 907 . A 86 PRO CG . 30707 1 722 . 1 . 1 86 86 PRO CD C 13 51.042 0.044 . 1 . . 910 . A 86 PRO CD . 30707 1 723 . 1 . 1 87 87 ASP H H 1 8.362 0.005 . 1 . . 1 . A 87 ASP H . 30707 1 724 . 1 . 1 87 87 ASP HA H 1 4.549 0.015 . 1 . . 417 . A 87 ASP HA . 30707 1 725 . 1 . 1 87 87 ASP HB2 H 1 2.772 0.004 . 2 . . 709 . A 87 ASP HB2 . 30707 1 726 . 1 . 1 87 87 ASP HB3 H 1 2.686 0.006 . 2 . . 710 . A 87 ASP HB3 . 30707 1 727 . 1 . 1 87 87 ASP CA C 13 56.831 0.044 . 1 . . 188 . A 87 ASP CA . 30707 1 728 . 1 . 1 87 87 ASP CB C 13 40.752 0.069 . 1 . . 263 . A 87 ASP CB . 30707 1 729 . 1 . 1 87 87 ASP N N 15 118.733 0.026 . 1 . . 2 . A 87 ASP N . 30707 1 730 . 1 . 1 88 88 GLU H H 1 8.077 0.002 . 1 . . 111 . A 88 GLU H . 30707 1 731 . 1 . 1 88 88 GLU HA H 1 4.078 0.001 . 1 . . 916 . A 88 GLU HA . 30707 1 732 . 1 . 1 88 88 GLU HB2 H 1 2.157 0.005 . 2 . . 913 . A 88 GLU HB2 . 30707 1 733 . 1 . 1 88 88 GLU HB3 H 1 2.196 0.01 . 2 . . 915 . A 88 GLU HB3 . 30707 1 734 . 1 . 1 88 88 GLU HG2 H 1 2.468 0.011 . 2 . . 917 . A 88 GLU HG2 . 30707 1 735 . 1 . 1 88 88 GLU HG3 H 1 2.303 0.007 . 2 . . 918 . A 88 GLU HG3 . 30707 1 736 . 1 . 1 88 88 GLU CA C 13 58.929 0.086 . 1 . . 266 . A 88 GLU CA . 30707 1 737 . 1 . 1 88 88 GLU CB C 13 29.928 0.042 . 1 . . 914 . A 88 GLU CB . 30707 1 738 . 1 . 1 88 88 GLU CG C 13 36.853 0.019 . 1 . . 339 . A 88 GLU CG . 30707 1 739 . 1 . 1 88 88 GLU N N 15 120.941 0.033 . 1 . . 112 . A 88 GLU N . 30707 1 740 . 1 . 1 89 89 LYS H H 1 8.335 0.007 . 1 . . 119 . A 89 LYS H . 30707 1 741 . 1 . 1 89 89 LYS HA H 1 4.049 0.01 . 1 . . 920 . A 89 LYS HA . 30707 1 742 . 1 . 1 89 89 LYS HB2 H 1 1.886 0.002 . 2 . . 921 . A 89 LYS HB2 . 30707 1 743 . 1 . 1 89 89 LYS HB3 H 1 1.926 0.011 . 2 . . 923 . A 89 LYS HB3 . 30707 1 744 . 1 . 1 89 89 LYS CA C 13 59.785 0.013 . 1 . . 919 . A 89 LYS CA . 30707 1 745 . 1 . 1 89 89 LYS CB C 13 32.390 0.042 . 1 . . 922 . A 89 LYS CB . 30707 1 746 . 1 . 1 89 89 LYS CE C 13 41.568 . . 1 . . 338 . A 89 LYS CE . 30707 1 747 . 1 . 1 89 89 LYS N N 15 120.699 0.014 . 1 . . 120 . A 89 LYS N . 30707 1 748 . 1 . 1 90 90 THR H H 1 8.108 0.003 . 1 . . 35 . A 90 THR H . 30707 1 749 . 1 . 1 90 90 THR HA H 1 3.974 0.002 . 1 . . 711 . A 90 THR HA . 30707 1 750 . 1 . 1 90 90 THR HB H 1 4.346 0.001 . 1 . . 469 . A 90 THR HB . 30707 1 751 . 1 . 1 90 90 THR HG21 H 1 1.278 0.004 . 1 . . 1051 . A 90 THR HG21 . 30707 1 752 . 1 . 1 90 90 THR HG22 H 1 1.278 0.004 . 1 . . 1051 . A 90 THR HG22 . 30707 1 753 . 1 . 1 90 90 THR HG23 H 1 1.278 0.004 . 1 . . 1051 . A 90 THR HG23 . 30707 1 754 . 1 . 1 90 90 THR CA C 13 66.201 0.065 . 1 . . 216 . A 90 THR CA . 30707 1 755 . 1 . 1 90 90 THR CB C 13 68.808 0.054 . 1 . . 194 . A 90 THR CB . 30707 1 756 . 1 . 1 90 90 THR CG2 C 13 22.058 0.046 . 1 . . 1050 . A 90 THR CG2 . 30707 1 757 . 1 . 1 90 90 THR N N 15 116.740 0.029 . 1 . . 36 . A 90 THR N . 30707 1 758 . 1 . 1 91 91 LYS H H 1 8.050 0.004 . 1 . . 153 . A 91 LYS H . 30707 1 759 . 1 . 1 91 91 LYS HA H 1 4.013 0.006 . 1 . . 925 . A 91 LYS HA . 30707 1 760 . 1 . 1 91 91 LYS HB2 H 1 1.847 0.004 . 2 . . 927 . A 91 LYS HB2 . 30707 1 761 . 1 . 1 91 91 LYS HB3 H 1 1.824 0.0 . 2 . . 928 . A 91 LYS HB3 . 30707 1 762 . 1 . 1 91 91 LYS CA C 13 59.826 0.036 . 1 . . 924 . A 91 LYS CA . 30707 1 763 . 1 . 1 91 91 LYS CB C 13 32.794 0.001 . 1 . . 926 . A 91 LYS CB . 30707 1 764 . 1 . 1 91 91 LYS CE C 13 41.658 . . 1 . . 337 . A 91 LYS CE . 30707 1 765 . 1 . 1 91 91 LYS N N 15 121.965 0.063 . 1 . . 154 . A 91 LYS N . 30707 1 766 . 1 . 1 92 92 ALA H H 1 8.213 0.004 . 1 . . 129 . A 92 ALA H . 30707 1 767 . 1 . 1 92 92 ALA HA H 1 3.938 0.003 . 1 . . 763 . A 92 ALA HA . 30707 1 768 . 1 . 1 92 92 ALA HB1 H 1 1.403 0.005 . 1 . . 764 . A 92 ALA HB1 . 30707 1 769 . 1 . 1 92 92 ALA HB2 H 1 1.403 0.005 . 1 . . 764 . A 92 ALA HB2 . 30707 1 770 . 1 . 1 92 92 ALA HB3 H 1 1.403 0.005 . 1 . . 764 . A 92 ALA HB3 . 30707 1 771 . 1 . 1 92 92 ALA CA C 13 55.146 0.045 . 1 . . 762 . A 92 ALA CA . 30707 1 772 . 1 . 1 92 92 ALA CB C 13 18.064 0.068 . 1 . . 298 . A 92 ALA CB . 30707 1 773 . 1 . 1 92 92 ALA N N 15 122.106 0.025 . 1 . . 130 . A 92 ALA N . 30707 1 774 . 1 . 1 93 93 LYS H H 1 8.051 0.008 . 1 . . 181 . A 93 LYS H . 30707 1 775 . 1 . 1 93 93 LYS HA H 1 4.014 0.012 . 1 . . 766 . A 93 LYS HA . 30707 1 776 . 1 . 1 93 93 LYS HB2 H 1 1.940 0.017 . 1 . . 768 . A 93 LYS HB2 . 30707 1 777 . 1 . 1 93 93 LYS HG2 H 1 1.566 0.007 . 2 . . 930 . A 93 LYS HG2 . 30707 1 778 . 1 . 1 93 93 LYS HG3 H 1 1.416 0.011 . 2 . . 931 . A 93 LYS HG3 . 30707 1 779 . 1 . 1 93 93 LYS CA C 13 59.647 0.042 . 1 . . 765 . A 93 LYS CA . 30707 1 780 . 1 . 1 93 93 LYS CB C 13 32.380 0.079 . 1 . . 767 . A 93 LYS CB . 30707 1 781 . 1 . 1 93 93 LYS CG C 13 25.109 0.052 . 1 . . 929 . A 93 LYS CG . 30707 1 782 . 1 . 1 93 93 LYS CE C 13 41.639 . . 1 . . 336 . A 93 LYS CE . 30707 1 783 . 1 . 1 93 93 LYS N N 15 119.987 0.053 . 1 . . 182 . A 93 LYS N . 30707 1 784 . 1 . 1 94 94 LYS H H 1 7.896 0.006 . 1 . . 15 . A 94 LYS H . 30707 1 785 . 1 . 1 94 94 LYS HA H 1 4.145 0.007 . 1 . . 999 . A 94 LYS HA . 30707 1 786 . 1 . 1 94 94 LYS HB2 H 1 1.917 0.009 . 1 . . 1001 . A 94 LYS HB2 . 30707 1 787 . 1 . 1 94 94 LYS CA C 13 58.899 0.064 . 1 . . 1031 . A 94 LYS CA . 30707 1 788 . 1 . 1 94 94 LYS CB C 13 31.760 0.001 . 1 . . 1000 . A 94 LYS CB . 30707 1 789 . 1 . 1 94 94 LYS CE C 13 42.513 . . 1 . . 386 . A 94 LYS CE . 30707 1 790 . 1 . 1 94 94 LYS N N 15 119.690 0.048 . 1 . . 16 . A 94 LYS N . 30707 1 791 . 1 . 1 95 95 ALA H H 1 7.948 0.001 . 1 . . 167 . A 95 ALA H . 30707 1 792 . 1 . 1 95 95 ALA HA H 1 4.205 0.016 . 1 . . 416 . A 95 ALA HA . 30707 1 793 . 1 . 1 95 95 ALA HB1 H 1 1.458 0.006 . 1 . . 1035 . A 95 ALA HB1 . 30707 1 794 . 1 . 1 95 95 ALA HB2 H 1 1.458 0.006 . 1 . . 1035 . A 95 ALA HB2 . 30707 1 795 . 1 . 1 95 95 ALA HB3 H 1 1.458 0.006 . 1 . . 1035 . A 95 ALA HB3 . 30707 1 796 . 1 . 1 95 95 ALA CA C 13 54.861 0.013 . 1 . . 293 . A 95 ALA CA . 30707 1 797 . 1 . 1 95 95 ALA CB C 13 17.972 0.026 . 1 . . 1034 . A 95 ALA CB . 30707 1 798 . 1 . 1 95 95 ALA N N 15 121.374 0.032 . 1 . . 168 . A 95 ALA N . 30707 1 799 . 1 . 1 96 96 ALA H H 1 8.531 0.005 . 1 . . 95 . A 96 ALA H . 30707 1 800 . 1 . 1 96 96 ALA HA H 1 3.913 0.018 . 1 . . 414 . A 96 ALA HA . 30707 1 801 . 1 . 1 96 96 ALA HB1 H 1 1.493 0.016 . 1 . . 415 . A 96 ALA HB1 . 30707 1 802 . 1 . 1 96 96 ALA HB2 H 1 1.493 0.016 . 1 . . 415 . A 96 ALA HB2 . 30707 1 803 . 1 . 1 96 96 ALA HB3 H 1 1.493 0.016 . 1 . . 415 . A 96 ALA HB3 . 30707 1 804 . 1 . 1 96 96 ALA CA C 13 55.129 0.033 . 1 . . 334 . A 96 ALA CA . 30707 1 805 . 1 . 1 96 96 ALA CB C 13 18.346 0.088 . 1 . . 255 . A 96 ALA CB . 30707 1 806 . 1 . 1 96 96 ALA N N 15 120.997 0.008 . 1 . . 96 . A 96 ALA N . 30707 1 807 . 1 . 1 97 97 GLU H H 1 8.020 0.003 . 1 . . 59 . A 97 GLU H . 30707 1 808 . 1 . 1 97 97 GLU HA H 1 4.067 0.018 . 1 . . 413 . A 97 GLU HA . 30707 1 809 . 1 . 1 97 97 GLU HB2 H 1 2.235 0.005 . 2 . . 816 . A 97 GLU HB2 . 30707 1 810 . 1 . 1 97 97 GLU HB3 H 1 2.154 0.003 . 2 . . 818 . A 97 GLU HB3 . 30707 1 811 . 1 . 1 97 97 GLU HG2 H 1 2.463 0.013 . 2 . . 819 . A 97 GLU HG2 . 30707 1 812 . 1 . 1 97 97 GLU HG3 H 1 2.341 0.005 . 2 . . 821 . A 97 GLU HG3 . 30707 1 813 . 1 . 1 97 97 GLU CA C 13 59.297 0.049 . 1 . . 333 . A 97 GLU CA . 30707 1 814 . 1 . 1 97 97 GLU CB C 13 29.351 0.002 . 1 . . 817 . A 97 GLU CB . 30707 1 815 . 1 . 1 97 97 GLU CG C 13 35.877 0.02 . 1 . . 820 . A 97 GLU CG . 30707 1 816 . 1 . 1 97 97 GLU N N 15 119.189 0.027 . 1 . . 60 . A 97 GLU N . 30707 1 817 . 1 . 1 98 98 GLU H H 1 7.752 0.003 . 1 . . 37 . A 98 GLU H . 30707 1 818 . 1 . 1 98 98 GLU HA H 1 4.165 0.001 . 1 . . 823 . A 98 GLU HA . 30707 1 819 . 1 . 1 98 98 GLU HB2 H 1 2.172 0.01 . 1 . . 825 . A 98 GLU HB2 . 30707 1 820 . 1 . 1 98 98 GLU CA C 13 58.991 0.001 . 1 . . 822 . A 98 GLU CA . 30707 1 821 . 1 . 1 98 98 GLU CB C 13 29.475 0.086 . 1 . . 824 . A 98 GLU CB . 30707 1 822 . 1 . 1 98 98 GLU N N 15 119.480 0.018 . 1 . . 38 . A 98 GLU N . 30707 1 823 . 1 . 1 99 99 ALA H H 1 7.959 0.004 . 1 . . 65 . A 99 ALA H . 30707 1 824 . 1 . 1 99 99 ALA HA H 1 4.329 0.018 . 1 . . 407 . A 99 ALA HA . 30707 1 825 . 1 . 1 99 99 ALA HB1 H 1 1.375 0.014 . 1 . . 408 . A 99 ALA HB1 . 30707 1 826 . 1 . 1 99 99 ALA HB2 H 1 1.375 0.014 . 1 . . 408 . A 99 ALA HB2 . 30707 1 827 . 1 . 1 99 99 ALA HB3 H 1 1.375 0.014 . 1 . . 408 . A 99 ALA HB3 . 30707 1 828 . 1 . 1 99 99 ALA CA C 13 53.817 0.027 . 1 . . 236 . A 99 ALA CA . 30707 1 829 . 1 . 1 99 99 ALA CB C 13 18.369 0.046 . 1 . . 245 . A 99 ALA CB . 30707 1 830 . 1 . 1 99 99 ALA N N 15 119.279 0.041 . 1 . . 66 . A 99 ALA N . 30707 1 831 . 1 . 1 100 100 ARG H H 1 7.637 0.004 . 1 . . 79 . A 100 ARG H . 30707 1 832 . 1 . 1 100 100 ARG HA H 1 4.333 0.005 . 1 . . 933 . A 100 ARG HA . 30707 1 833 . 1 . 1 100 100 ARG HB2 H 1 1.966 0.006 . 2 . . 935 . A 100 ARG HB2 . 30707 1 834 . 1 . 1 100 100 ARG HB3 H 1 2.011 0.007 . 2 . . 936 . A 100 ARG HB3 . 30707 1 835 . 1 . 1 100 100 ARG HG2 H 1 1.886 0.005 . 2 . . 938 . A 100 ARG HG2 . 30707 1 836 . 1 . 1 100 100 ARG HG3 H 1 1.774 0.004 . 2 . . 939 . A 100 ARG HG3 . 30707 1 837 . 1 . 1 100 100 ARG HD2 H 1 3.293 0.002 . 1 . . 941 . A 100 ARG HD2 . 30707 1 838 . 1 . 1 100 100 ARG CA C 13 59.194 0.008 . 1 . . 932 . A 100 ARG CA . 30707 1 839 . 1 . 1 100 100 ARG CB C 13 30.204 0.077 . 1 . . 934 . A 100 ARG CB . 30707 1 840 . 1 . 1 100 100 ARG CG C 13 27.576 0.052 . 1 . . 937 . A 100 ARG CG . 30707 1 841 . 1 . 1 100 100 ARG CD C 13 43.543 0.024 . 1 . . 940 . A 100 ARG CD . 30707 1 842 . 1 . 1 100 100 ARG N N 15 119.053 0.019 . 1 . . 80 . A 100 ARG N . 30707 1 843 . 1 . 1 101 101 LYS H H 1 7.887 0.006 . 1 . . 61 . A 101 LYS H . 30707 1 844 . 1 . 1 101 101 LYS HA H 1 4.080 0.005 . 1 . . 775 . A 101 LYS HA . 30707 1 845 . 1 . 1 101 101 LYS HB2 H 1 1.473 0.004 . 2 . . 776 . A 101 LYS HB2 . 30707 1 846 . 1 . 1 101 101 LYS HB3 H 1 1.574 0.004 . 2 . . 777 . A 101 LYS HB3 . 30707 1 847 . 1 . 1 101 101 LYS HE2 H 1 2.749 . . 1 . . 406 . A 101 LYS HE2 . 30707 1 848 . 1 . 1 101 101 LYS CA C 13 58.020 0.05 . 1 . . 774 . A 101 LYS CA . 30707 1 849 . 1 . 1 101 101 LYS CB C 13 31.482 0.081 . 1 . . 285 . A 101 LYS CB . 30707 1 850 . 1 . 1 101 101 LYS N N 15 118.248 0.041 . 1 . . 62 . A 101 LYS N . 30707 1 851 . 1 . 1 102 102 TRP H H 1 7.804 0.004 . 1 . . 149 . A 102 TRP H . 30707 1 852 . 1 . 1 102 102 TRP HA H 1 4.680 0.021 . 1 . . 403 . A 102 TRP HA . 30707 1 853 . 1 . 1 102 102 TRP HB2 H 1 3.658 0.015 . 2 . . 404 . A 102 TRP HB2 . 30707 1 854 . 1 . 1 102 102 TRP HB3 H 1 2.997 0.02 . 2 . . 405 . A 102 TRP HB3 . 30707 1 855 . 1 . 1 102 102 TRP HE1 H 1 10.296 0.0 . 1 . . 1134 . A 102 TRP HE1 . 30707 1 856 . 1 . 1 102 102 TRP CA C 13 56.665 0.057 . 1 . . 253 . A 102 TRP CA . 30707 1 857 . 1 . 1 102 102 TRP CB C 13 29.572 0.056 . 1 . . 712 . A 102 TRP CB . 30707 1 858 . 1 . 1 102 102 TRP N N 15 120.266 0.013 . 1 . . 150 . A 102 TRP N . 30707 1 859 . 1 . 1 102 102 TRP NE1 N 15 129.127 0.0 . 1 . . 1133 . A 102 TRP NE1 . 30707 1 860 . 1 . 1 103 103 ASN H H 1 8.199 0.005 . 1 . . 89 . A 103 ASN H . 30707 1 861 . 1 . 1 103 103 ASN HA H 1 4.479 0.023 . 1 . . 402 . A 103 ASN HA . 30707 1 862 . 1 . 1 103 103 ASN HB2 H 1 3.180 0.005 . 1 . . 713 . A 103 ASN HB2 . 30707 1 863 . 1 . 1 103 103 ASN HD21 H 1 7.726 0.003 . 1 . . 1139 . A 103 ASN HD21 . 30707 1 864 . 1 . 1 103 103 ASN HD22 H 1 6.997 0.005 . 1 . . 1141 . A 103 ASN HD22 . 30707 1 865 . 1 . 1 103 103 ASN CA C 13 54.071 0.047 . 1 . . 246 . A 103 ASN CA . 30707 1 866 . 1 . 1 103 103 ASN CB C 13 36.957 0.127 . 1 . . 254 . A 103 ASN CB . 30707 1 867 . 1 . 1 103 103 ASN N N 15 114.410 0.013 . 1 . . 90 . A 103 ASN N . 30707 1 868 . 1 . 1 103 103 ASN ND2 N 15 112.533 0.045 . 1 . . 1140 . A 103 ASN ND2 . 30707 1 869 . 1 . 1 104 104 VAL H H 1 7.140 0.007 . 1 . . 81 . A 104 VAL H . 30707 1 870 . 1 . 1 104 104 VAL HA H 1 4.641 0.007 . 1 . . 714 . A 104 VAL HA . 30707 1 871 . 1 . 1 104 104 VAL HB H 1 1.853 0.006 . 1 . . 715 . A 104 VAL HB . 30707 1 872 . 1 . 1 104 104 VAL HG11 H 1 0.765 0.004 . 2 . . 943 . A 104 VAL HG11 . 30707 1 873 . 1 . 1 104 104 VAL HG12 H 1 0.765 0.004 . 2 . . 943 . A 104 VAL HG12 . 30707 1 874 . 1 . 1 104 104 VAL HG13 H 1 0.765 0.004 . 2 . . 943 . A 104 VAL HG13 . 30707 1 875 . 1 . 1 104 104 VAL HG21 H 1 0.661 0.01 . 2 . . 1067 . A 104 VAL HG21 . 30707 1 876 . 1 . 1 104 104 VAL HG22 H 1 0.661 0.01 . 2 . . 1067 . A 104 VAL HG22 . 30707 1 877 . 1 . 1 104 104 VAL HG23 H 1 0.661 0.01 . 2 . . 1067 . A 104 VAL HG23 . 30707 1 878 . 1 . 1 104 104 VAL CA C 13 61.380 0.045 . 1 . . 187 . A 104 VAL CA . 30707 1 879 . 1 . 1 104 104 VAL CB C 13 33.312 0.047 . 1 . . 262 . A 104 VAL CB . 30707 1 880 . 1 . 1 104 104 VAL CG1 C 13 21.042 0.048 . 2 . . 942 . A 104 VAL CG1 . 30707 1 881 . 1 . 1 104 104 VAL CG2 C 13 21.571 0.061 . 2 . . 1066 . A 104 VAL CG2 . 30707 1 882 . 1 . 1 104 104 VAL N N 15 118.204 0.046 . 1 . . 82 . A 104 VAL N . 30707 1 883 . 1 . 1 105 105 ARG H H 1 8.769 0.005 . 1 . . 109 . A 105 ARG H . 30707 1 884 . 1 . 1 105 105 ARG HA H 1 4.639 0.005 . 1 . . 773 . A 105 ARG HA . 30707 1 885 . 1 . 1 105 105 ARG HB2 H 1 1.696 0.004 . 2 . . 1101 . A 105 ARG HB2 . 30707 1 886 . 1 . 1 105 105 ARG HB3 H 1 1.751 0.01 . 2 . . 1103 . A 105 ARG HB3 . 30707 1 887 . 1 . 1 105 105 ARG HG2 H 1 1.566 0.004 . 2 . . 944 . A 105 ARG HG2 . 30707 1 888 . 1 . 1 105 105 ARG HG3 H 1 1.476 0.002 . 2 . . 946 . A 105 ARG HG3 . 30707 1 889 . 1 . 1 105 105 ARG HD2 H 1 3.090 0.008 . 2 . . 947 . A 105 ARG HD2 . 30707 1 890 . 1 . 1 105 105 ARG HD3 H 1 3.123 0.005 . 2 . . 948 . A 105 ARG HD3 . 30707 1 891 . 1 . 1 105 105 ARG CA C 13 54.325 0.051 . 1 . . 772 . A 105 ARG CA . 30707 1 892 . 1 . 1 105 105 ARG CB C 13 32.748 0.034 . 1 . . 1102 . A 105 ARG CB . 30707 1 893 . 1 . 1 105 105 ARG CG C 13 26.986 0.02 . 1 . . 945 . A 105 ARG CG . 30707 1 894 . 1 . 1 105 105 ARG CD C 13 43.522 0.076 . 1 . . 331 . A 105 ARG CD . 30707 1 895 . 1 . 1 105 105 ARG N N 15 129.826 0.012 . 1 . . 110 . A 105 ARG N . 30707 1 896 . 1 . 1 106 106 VAL H H 1 8.623 0.007 . 1 . . 127 . A 106 VAL H . 30707 1 897 . 1 . 1 106 106 VAL HA H 1 4.953 0.003 . 1 . . 778 . A 106 VAL HA . 30707 1 898 . 1 . 1 106 106 VAL HB H 1 1.839 0.003 . 1 . . 779 . A 106 VAL HB . 30707 1 899 . 1 . 1 106 106 VAL HG11 H 1 0.748 0.005 . 2 . . 950 . A 106 VAL HG11 . 30707 1 900 . 1 . 1 106 106 VAL HG12 H 1 0.748 0.005 . 2 . . 950 . A 106 VAL HG12 . 30707 1 901 . 1 . 1 106 106 VAL HG13 H 1 0.748 0.005 . 2 . . 950 . A 106 VAL HG13 . 30707 1 902 . 1 . 1 106 106 VAL HG21 H 1 0.763 0.004 . 2 . . 1063 . A 106 VAL HG21 . 30707 1 903 . 1 . 1 106 106 VAL HG22 H 1 0.763 0.004 . 2 . . 1063 . A 106 VAL HG22 . 30707 1 904 . 1 . 1 106 106 VAL HG23 H 1 0.763 0.004 . 2 . . 1063 . A 106 VAL HG23 . 30707 1 905 . 1 . 1 106 106 VAL CA C 13 60.613 0.084 . 1 . . 290 . A 106 VAL CA . 30707 1 906 . 1 . 1 106 106 VAL CB C 13 33.681 0.065 . 1 . . 330 . A 106 VAL CB . 30707 1 907 . 1 . 1 106 106 VAL CG1 C 13 21.383 0.058 . 2 . . 949 . A 106 VAL CG1 . 30707 1 908 . 1 . 1 106 106 VAL CG2 C 13 21.498 0.009 . 2 . . 1062 . A 106 VAL CG2 . 30707 1 909 . 1 . 1 106 106 VAL N N 15 125.425 0.031 . 1 . . 128 . A 106 VAL N . 30707 1 910 . 1 . 1 107 107 ARG H H 1 9.075 0.004 . 1 . . 161 . A 107 ARG H . 30707 1 911 . 1 . 1 107 107 ARG HA H 1 4.551 0.002 . 1 . . 952 . A 107 ARG HA . 30707 1 912 . 1 . 1 107 107 ARG HB2 H 1 1.114 0.007 . 2 . . 953 . A 107 ARG HB2 . 30707 1 913 . 1 . 1 107 107 ARG HB3 H 1 1.007 0.004 . 2 . . 954 . A 107 ARG HB3 . 30707 1 914 . 1 . 1 107 107 ARG HG2 H 1 0.871 0.01 . 2 . . 955 . A 107 ARG HG2 . 30707 1 915 . 1 . 1 107 107 ARG HG3 H 1 0.660 0.007 . 2 . . 956 . A 107 ARG HG3 . 30707 1 916 . 1 . 1 107 107 ARG HD2 H 1 1.854 0.005 . 2 . . 957 . A 107 ARG HD2 . 30707 1 917 . 1 . 1 107 107 ARG HD3 H 1 2.287 0.005 . 2 . . 959 . A 107 ARG HD3 . 30707 1 918 . 1 . 1 107 107 ARG CA C 13 53.776 0.028 . 1 . . 217 . A 107 ARG CA . 30707 1 919 . 1 . 1 107 107 ARG CB C 13 33.903 0.014 . 1 . . 951 . A 107 ARG CB . 30707 1 920 . 1 . 1 107 107 ARG CG C 13 26.533 0.055 . 1 . . 329 . A 107 ARG CG . 30707 1 921 . 1 . 1 107 107 ARG CD C 13 42.755 0.024 . 1 . . 958 . A 107 ARG CD . 30707 1 922 . 1 . 1 107 107 ARG N N 15 126.467 0.043 . 1 . . 162 . A 107 ARG N . 30707 1 923 . 1 . 1 108 108 THR H H 1 8.518 0.007 . 1 . . 39 . A 108 THR H . 30707 1 924 . 1 . 1 108 108 THR HA H 1 4.983 0.002 . 1 . . 716 . A 108 THR HA . 30707 1 925 . 1 . 1 108 108 THR HB H 1 4.020 0.002 . 1 . . 472 . A 108 THR HB . 30707 1 926 . 1 . 1 108 108 THR HG21 H 1 1.091 0.004 . 1 . . 961 . A 108 THR HG21 . 30707 1 927 . 1 . 1 108 108 THR HG22 H 1 1.091 0.004 . 1 . . 961 . A 108 THR HG22 . 30707 1 928 . 1 . 1 108 108 THR HG23 H 1 1.091 0.004 . 1 . . 961 . A 108 THR HG23 . 30707 1 929 . 1 . 1 108 108 THR CA C 13 61.884 0.115 . 1 . . 218 . A 108 THR CA . 30707 1 930 . 1 . 1 108 108 THR CB C 13 69.359 0.03 . 1 . . 323 . A 108 THR CB . 30707 1 931 . 1 . 1 108 108 THR CG2 C 13 21.477 0.001 . 1 . . 960 . A 108 THR CG2 . 30707 1 932 . 1 . 1 108 108 THR N N 15 118.421 0.019 . 1 . . 40 . A 108 THR N . 30707 1 933 . 1 . 1 109 109 VAL H H 1 9.000 0.005 . 1 . . 87 . A 109 VAL H . 30707 1 934 . 1 . 1 109 109 VAL HA H 1 4.853 0.006 . 1 . . 780 . A 109 VAL HA . 30707 1 935 . 1 . 1 109 109 VAL HB H 1 2.157 0.008 . 1 . . 781 . A 109 VAL HB . 30707 1 936 . 1 . 1 109 109 VAL HG11 H 1 0.972 0.005 . 2 . . 963 . A 109 VAL HG11 . 30707 1 937 . 1 . 1 109 109 VAL HG12 H 1 0.972 0.005 . 2 . . 963 . A 109 VAL HG12 . 30707 1 938 . 1 . 1 109 109 VAL HG13 H 1 0.972 0.005 . 2 . . 963 . A 109 VAL HG13 . 30707 1 939 . 1 . 1 109 109 VAL HG21 H 1 0.885 0.007 . 2 . . 1061 . A 109 VAL HG21 . 30707 1 940 . 1 . 1 109 109 VAL HG22 H 1 0.885 0.007 . 2 . . 1061 . A 109 VAL HG22 . 30707 1 941 . 1 . 1 109 109 VAL HG23 H 1 0.885 0.007 . 2 . . 1061 . A 109 VAL HG23 . 30707 1 942 . 1 . 1 109 109 VAL CA C 13 59.799 0.031 . 1 . . 190 . A 109 VAL CA . 30707 1 943 . 1 . 1 109 109 VAL CB C 13 35.511 0.049 . 1 . . 328 . A 109 VAL CB . 30707 1 944 . 1 . 1 109 109 VAL CG1 C 13 23.884 0.022 . 2 . . 962 . A 109 VAL CG1 . 30707 1 945 . 1 . 1 109 109 VAL CG2 C 13 21.041 0.024 . 2 . . 1060 . A 109 VAL CG2 . 30707 1 946 . 1 . 1 109 109 VAL N N 15 120.929 0.023 . 1 . . 88 . A 109 VAL N . 30707 1 947 . 1 . 1 110 110 THR H H 1 9.312 0.005 . 1 . . 137 . A 110 THR H . 30707 1 948 . 1 . 1 110 110 THR HA H 1 4.679 0.003 . 1 . . 717 . A 110 THR HA . 30707 1 949 . 1 . 1 110 110 THR HB H 1 4.421 0.004 . 1 . . 471 . A 110 THR HB . 30707 1 950 . 1 . 1 110 110 THR HG21 H 1 1.251 0.002 . 1 . . 1053 . A 110 THR HG21 . 30707 1 951 . 1 . 1 110 110 THR HG22 H 1 1.251 0.002 . 1 . . 1053 . A 110 THR HG22 . 30707 1 952 . 1 . 1 110 110 THR HG23 H 1 1.251 0.002 . 1 . . 1053 . A 110 THR HG23 . 30707 1 953 . 1 . 1 110 110 THR CA C 13 62.066 0.024 . 1 . . 277 . A 110 THR CA . 30707 1 954 . 1 . 1 110 110 THR CB C 13 70.518 0.07 . 1 . . 276 . A 110 THR CB . 30707 1 955 . 1 . 1 110 110 THR CG2 C 13 21.716 0.02 . 1 . . 1052 . A 110 THR CG2 . 30707 1 956 . 1 . 1 110 110 THR N N 15 114.001 0.008 . 1 . . 138 . A 110 THR N . 30707 1 957 . 1 . 1 111 111 SER H H 1 7.637 0.002 . 1 . . 83 . A 111 SER H . 30707 1 958 . 1 . 1 111 111 SER HA H 1 5.117 0.004 . 1 . . 718 . A 111 SER HA . 30707 1 959 . 1 . 1 111 111 SER HB2 H 1 4.219 0.001 . 2 . . 719 . A 111 SER HB2 . 30707 1 960 . 1 . 1 111 111 SER HB3 H 1 3.936 0.004 . 2 . . 721 . A 111 SER HB3 . 30707 1 961 . 1 . 1 111 111 SER CA C 13 56.098 0.013 . 1 . . 247 . A 111 SER CA . 30707 1 962 . 1 . 1 111 111 SER CB C 13 64.542 0.044 . 1 . . 720 . A 111 SER CB . 30707 1 963 . 1 . 1 111 111 SER N N 15 115.176 0.02 . 1 . . 84 . A 111 SER N . 30707 1 964 . 1 . 1 112 112 PRO HA H 1 4.143 0.006 . 1 . . 964 . A 112 PRO HA . 30707 1 965 . 1 . 1 112 112 PRO HB2 H 1 2.193 0.002 . 2 . . 965 . A 112 PRO HB2 . 30707 1 966 . 1 . 1 112 112 PRO HB3 H 1 2.110 0.009 . 2 . . 966 . A 112 PRO HB3 . 30707 1 967 . 1 . 1 112 112 PRO HG2 H 1 2.206 0.003 . 2 . . 968 . A 112 PRO HG2 . 30707 1 968 . 1 . 1 112 112 PRO HG3 H 1 1.818 0.003 . 2 . . 969 . A 112 PRO HG3 . 30707 1 969 . 1 . 1 112 112 PRO HD2 H 1 3.969 0.009 . 1 . . 971 . A 112 PRO HD2 . 30707 1 970 . 1 . 1 112 112 PRO CA C 13 65.298 0.073 . 1 . . 239 . A 112 PRO CA . 30707 1 971 . 1 . 1 112 112 PRO CB C 13 32.045 0.057 . 1 . . 240 . A 112 PRO CB . 30707 1 972 . 1 . 1 112 112 PRO CG C 13 27.959 0.046 . 1 . . 967 . A 112 PRO CG . 30707 1 973 . 1 . 1 112 112 PRO CD C 13 50.956 0.127 . 1 . . 970 . A 112 PRO CD . 30707 1 974 . 1 . 1 113 113 ASP H H 1 8.096 0.004 . 1 . . 71 . A 113 ASP H . 30707 1 975 . 1 . 1 113 113 ASP HA H 1 4.238 0.016 . 1 . . 400 . A 113 ASP HA . 30707 1 976 . 1 . 1 113 113 ASP HB2 H 1 2.517 0.015 . 1 . . 401 . A 113 ASP HB2 . 30707 1 977 . 1 . 1 113 113 ASP CA C 13 57.524 0.028 . 1 . . 291 . A 113 ASP CA . 30707 1 978 . 1 . 1 113 113 ASP CB C 13 40.586 0.033 . 1 . . 241 . A 113 ASP CB . 30707 1 979 . 1 . 1 113 113 ASP N N 15 115.492 0.009 . 1 . . 72 . A 113 ASP N . 30707 1 980 . 1 . 1 114 114 GLU H H 1 7.648 0.004 . 1 . . 163 . A 114 GLU H . 30707 1 981 . 1 . 1 114 114 GLU HA H 1 3.605 0.005 . 1 . . 973 . A 114 GLU HA . 30707 1 982 . 1 . 1 114 114 GLU HB2 H 1 2.043 0.007 . 2 . . 974 . A 114 GLU HB2 . 30707 1 983 . 1 . 1 114 114 GLU HB3 H 1 1.766 0.009 . 2 . . 975 . A 114 GLU HB3 . 30707 1 984 . 1 . 1 114 114 GLU HG2 H 1 2.100 0.006 . 2 . . 977 . A 114 GLU HG2 . 30707 1 985 . 1 . 1 114 114 GLU HG3 H 1 1.897 0.013 . 2 . . 978 . A 114 GLU HG3 . 30707 1 986 . 1 . 1 114 114 GLU CA C 13 59.041 0.043 . 1 . . 972 . A 114 GLU CA . 30707 1 987 . 1 . 1 114 114 GLU CB C 13 30.374 0.048 . 1 . . 205 . A 114 GLU CB . 30707 1 988 . 1 . 1 114 114 GLU CG C 13 37.177 0.053 . 1 . . 976 . A 114 GLU CG . 30707 1 989 . 1 . 1 114 114 GLU N N 15 120.281 0.017 . 1 . . 164 . A 114 GLU N . 30707 1 990 . 1 . 1 115 115 ALA H H 1 7.412 0.003 . 1 . . 21 . A 115 ALA H . 30707 1 991 . 1 . 1 115 115 ALA HA H 1 3.919 0.017 . 1 . . 399 . A 115 ALA HA . 30707 1 992 . 1 . 1 115 115 ALA HB1 H 1 1.387 0.004 . 1 . . 1037 . A 115 ALA HB1 . 30707 1 993 . 1 . 1 115 115 ALA HB2 H 1 1.387 0.004 . 1 . . 1037 . A 115 ALA HB2 . 30707 1 994 . 1 . 1 115 115 ALA HB3 H 1 1.387 0.004 . 1 . . 1037 . A 115 ALA HB3 . 30707 1 995 . 1 . 1 115 115 ALA CA C 13 55.844 0.07 . 1 . . 225 . A 115 ALA CA . 30707 1 996 . 1 . 1 115 115 ALA CB C 13 17.685 0.038 . 1 . . 1036 . A 115 ALA CB . 30707 1 997 . 1 . 1 115 115 ALA N N 15 118.699 0.026 . 1 . . 22 . A 115 ALA N . 30707 1 998 . 1 . 1 116 116 LYS H H 1 7.998 0.003 . 1 . . 49 . A 116 LYS H . 30707 1 999 . 1 . 1 116 116 LYS HA H 1 3.700 0.005 . 1 . . 475 . A 116 LYS HA . 30707 1 1000 . 1 . 1 116 116 LYS HB2 H 1 1.841 0.003 . 1 . . 722 . A 116 LYS HB2 . 30707 1 1001 . 1 . 1 116 116 LYS CA C 13 60.726 0.043 . 1 . . 227 . A 116 LYS CA . 30707 1 1002 . 1 . 1 116 116 LYS CB C 13 32.326 0.074 . 1 . . 284 . A 116 LYS CB . 30707 1 1003 . 1 . 1 116 116 LYS N N 15 114.727 0.032 . 1 . . 50 . A 116 LYS N . 30707 1 1004 . 1 . 1 117 117 ARG H H 1 7.586 0.004 . 1 . . 303 . A 117 ARG H . 30707 1 1005 . 1 . 1 117 117 ARG HA H 1 3.928 0.007 . 1 . . 782 . A 117 ARG HA . 30707 1 1006 . 1 . 1 117 117 ARG HB2 H 1 1.707 0.005 . 2 . . 783 . A 117 ARG HB2 . 30707 1 1007 . 1 . 1 117 117 ARG HB3 H 1 1.573 0.004 . 2 . . 784 . A 117 ARG HB3 . 30707 1 1008 . 1 . 1 117 117 ARG HG2 H 1 1.235 0.003 . 2 . . 1086 . A 117 ARG HG2 . 30707 1 1009 . 1 . 1 117 117 ARG HG3 H 1 1.546 0.005 . 2 . . 1087 . A 117 ARG HG3 . 30707 1 1010 . 1 . 1 117 117 ARG HD2 H 1 2.784 0.003 . 2 . . 1083 . A 117 ARG HD2 . 30707 1 1011 . 1 . 1 117 117 ARG HD3 H 1 2.653 0.002 . 2 . . 1084 . A 117 ARG HD3 . 30707 1 1012 . 1 . 1 117 117 ARG CA C 13 59.759 0.046 . 1 . . 203 . A 117 ARG CA . 30707 1 1013 . 1 . 1 117 117 ARG CB C 13 29.522 0.097 . 1 . . 260 . A 117 ARG CB . 30707 1 1014 . 1 . 1 117 117 ARG CG C 13 27.366 0.036 . 1 . . 1085 . A 117 ARG CG . 30707 1 1015 . 1 . 1 117 117 ARG CD C 13 43.544 0.023 . 1 . . 1082 . A 117 ARG CD . 30707 1 1016 . 1 . 1 117 117 ARG N N 15 119.393 0.02 . 1 . . 304 . A 117 ARG N . 30707 1 1017 . 1 . 1 118 118 TRP H H 1 8.282 0.006 . 1 . . 27 . A 118 TRP H . 30707 1 1018 . 1 . 1 118 118 TRP HA H 1 4.811 0.018 . 1 . . 980 . A 118 TRP HA . 30707 1 1019 . 1 . 1 118 118 TRP HB2 H 1 3.196 0.004 . 1 . . 981 . A 118 TRP HB2 . 30707 1 1020 . 1 . 1 118 118 TRP HE1 H 1 10.232 0.002 . 1 . . 1131 . A 118 TRP HE1 . 30707 1 1021 . 1 . 1 118 118 TRP CA C 13 58.823 0.001 . 1 . . 979 . A 118 TRP CA . 30707 1 1022 . 1 . 1 118 118 TRP CB C 13 29.919 0.028 . 1 . . 210 . A 118 TRP CB . 30707 1 1023 . 1 . 1 118 118 TRP N N 15 118.589 0.009 . 1 . . 28 . A 118 TRP N . 30707 1 1024 . 1 . 1 118 118 TRP NE1 N 15 128.009 0.035 . 1 . . 1132 . A 118 TRP NE1 . 30707 1 1025 . 1 . 1 119 119 ILE H H 1 8.325 0.006 . 1 . . 324 . A 119 ILE H . 30707 1 1026 . 1 . 1 119 119 ILE HA H 1 3.575 0.004 . 1 . . 474 . A 119 ILE HA . 30707 1 1027 . 1 . 1 119 119 ILE HB H 1 1.858 0.005 . 1 . . 723 . A 119 ILE HB . 30707 1 1028 . 1 . 1 119 119 ILE HG12 H 1 2.095 0.004 . 2 . . 983 . A 119 ILE HG12 . 30707 1 1029 . 1 . 1 119 119 ILE HG13 H 1 0.736 0.003 . 2 . . 984 . A 119 ILE HG13 . 30707 1 1030 . 1 . 1 119 119 ILE HG21 H 1 0.824 0.007 . 1 . . 986 . A 119 ILE HG21 . 30707 1 1031 . 1 . 1 119 119 ILE HG22 H 1 0.824 0.007 . 1 . . 986 . A 119 ILE HG22 . 30707 1 1032 . 1 . 1 119 119 ILE HG23 H 1 0.824 0.007 . 1 . . 986 . A 119 ILE HG23 . 30707 1 1033 . 1 . 1 119 119 ILE HD11 H 1 0.777 0.005 . 1 . . 1043 . A 119 ILE HD11 . 30707 1 1034 . 1 . 1 119 119 ILE HD12 H 1 0.777 0.005 . 1 . . 1043 . A 119 ILE HD12 . 30707 1 1035 . 1 . 1 119 119 ILE HD13 H 1 0.777 0.005 . 1 . . 1043 . A 119 ILE HD13 . 30707 1 1036 . 1 . 1 119 119 ILE CA C 13 66.648 0.039 . 1 . . 282 . A 119 ILE CA . 30707 1 1037 . 1 . 1 119 119 ILE CB C 13 37.925 0.042 . 1 . . 283 . A 119 ILE CB . 30707 1 1038 . 1 . 1 119 119 ILE CG1 C 13 30.828 0.052 . 1 . . 982 . A 119 ILE CG1 . 30707 1 1039 . 1 . 1 119 119 ILE CG2 C 13 17.667 0.07 . 1 . . 985 . A 119 ILE CG2 . 30707 1 1040 . 1 . 1 119 119 ILE CD1 C 13 13.927 0.02 . 1 . . 1042 . A 119 ILE CD1 . 30707 1 1041 . 1 . 1 119 119 ILE N N 15 120.681 0.021 . 1 . . 325 . A 119 ILE N . 30707 1 1042 . 1 . 1 120 120 LYS H H 1 8.300 0.005 . 1 . . 145 . A 120 LYS H . 30707 1 1043 . 1 . 1 120 120 LYS HA H 1 3.891 0.004 . 1 . . 785 . A 120 LYS HA . 30707 1 1044 . 1 . 1 120 120 LYS HB2 H 1 2.050 0.006 . 2 . . 786 . A 120 LYS HB2 . 30707 1 1045 . 1 . 1 120 120 LYS HB3 H 1 1.926 0.003 . 2 . . 788 . A 120 LYS HB3 . 30707 1 1046 . 1 . 1 120 120 LYS HG2 H 1 1.407 0.006 . 2 . . 790 . A 120 LYS HG2 . 30707 1 1047 . 1 . 1 120 120 LYS HG3 H 1 1.344 0.008 . 2 . . 791 . A 120 LYS HG3 . 30707 1 1048 . 1 . 1 120 120 LYS CA C 13 60.218 0.045 . 1 . . 223 . A 120 LYS CA . 30707 1 1049 . 1 . 1 120 120 LYS CB C 13 32.540 0.027 . 1 . . 787 . A 120 LYS CB . 30707 1 1050 . 1 . 1 120 120 LYS CG C 13 24.809 0.044 . 1 . . 789 . A 120 LYS CG . 30707 1 1051 . 1 . 1 120 120 LYS N N 15 121.967 0.034 . 1 . . 146 . A 120 LYS N . 30707 1 1052 . 1 . 1 121 121 GLU H H 1 8.469 0.004 . 1 . . 47 . A 121 GLU H . 30707 1 1053 . 1 . 1 121 121 GLU HA H 1 4.047 0.006 . 1 . . 792 . A 121 GLU HA . 30707 1 1054 . 1 . 1 121 121 GLU HB2 H 1 2.224 0.011 . 2 . . 793 . A 121 GLU HB2 . 30707 1 1055 . 1 . 1 121 121 GLU HB3 H 1 2.178 0.004 . 2 . . 794 . A 121 GLU HB3 . 30707 1 1056 . 1 . 1 121 121 GLU CA C 13 59.876 0.045 . 1 . . 224 . A 121 GLU CA . 30707 1 1057 . 1 . 1 121 121 GLU CB C 13 29.980 0.058 . 1 . . 326 . A 121 GLU CB . 30707 1 1058 . 1 . 1 121 121 GLU CG C 13 36.359 . . 1 . . 327 . A 121 GLU CG . 30707 1 1059 . 1 . 1 121 121 GLU N N 15 118.383 0.022 . 1 . . 48 . A 121 GLU N . 30707 1 1060 . 1 . 1 122 122 PHE H H 1 8.150 0.002 . 1 . . 171 . A 122 PHE H . 30707 1 1061 . 1 . 1 122 122 PHE HA H 1 4.514 0.017 . 1 . . 397 . A 122 PHE HA . 30707 1 1062 . 1 . 1 122 122 PHE HB2 H 1 3.498 0.021 . 2 . . 398 . A 122 PHE HB2 . 30707 1 1063 . 1 . 1 122 122 PHE HB3 H 1 3.203 0.005 . 2 . . 476 . A 122 PHE HB3 . 30707 1 1064 . 1 . 1 122 122 PHE CA C 13 59.625 0.053 . 1 . . 222 . A 122 PHE CA . 30707 1 1065 . 1 . 1 122 122 PHE CB C 13 40.834 0.027 . 1 . . 237 . A 122 PHE CB . 30707 1 1066 . 1 . 1 122 122 PHE N N 15 120.016 0.076 . 1 . . 172 . A 122 PHE N . 30707 1 1067 . 1 . 1 123 123 SER H H 1 8.087 0.012 . 1 . . 67 . A 123 SER H . 30707 1 1068 . 1 . 1 123 123 SER HA H 1 3.960 0.005 . 1 . . 795 . A 123 SER HA . 30707 1 1069 . 1 . 1 123 123 SER HB2 H 1 4.075 0.005 . 2 . . 796 . A 123 SER HB2 . 30707 1 1070 . 1 . 1 123 123 SER HB3 H 1 3.944 0.008 . 2 . . 797 . A 123 SER HB3 . 30707 1 1071 . 1 . 1 123 123 SER CA C 13 60.381 0.068 . 1 . . 191 . A 123 SER CA . 30707 1 1072 . 1 . 1 123 123 SER CB C 13 64.096 0.039 . 1 . . 192 . A 123 SER CB . 30707 1 1073 . 1 . 1 123 123 SER N N 15 111.210 0.011 . 1 . . 68 . A 123 SER N . 30707 1 1074 . 1 . 1 124 124 GLU H H 1 7.451 0.003 . 1 . . 141 . A 124 GLU H . 30707 1 1075 . 1 . 1 124 124 GLU HA H 1 4.353 0.002 . 1 . . 988 . A 124 GLU HA . 30707 1 1076 . 1 . 1 124 124 GLU HB2 H 1 2.160 0.006 . 2 . . 989 . A 124 GLU HB2 . 30707 1 1077 . 1 . 1 124 124 GLU HB3 H 1 1.946 0.003 . 2 . . 990 . A 124 GLU HB3 . 30707 1 1078 . 1 . 1 124 124 GLU HG2 H 1 2.233 0.004 . 2 . . 991 . A 124 GLU HG2 . 30707 1 1079 . 1 . 1 124 124 GLU HG3 H 1 2.494 0.001 . 2 . . 993 . A 124 GLU HG3 . 30707 1 1080 . 1 . 1 124 124 GLU CA C 13 56.745 0.001 . 1 . . 987 . A 124 GLU CA . 30707 1 1081 . 1 . 1 124 124 GLU CB C 13 30.566 0.045 . 1 . . 189 . A 124 GLU CB . 30707 1 1082 . 1 . 1 124 124 GLU CG C 13 36.632 0.022 . 1 . . 992 . A 124 GLU CG . 30707 1 1083 . 1 . 1 124 124 GLU N N 15 120.521 0.03 . 1 . . 142 . A 124 GLU N . 30707 1 1084 . 1 . 1 125 125 GLU H H 1 7.361 0.002 . 1 . . 113 . A 125 GLU H . 30707 1 1085 . 1 . 1 125 125 GLU HA H 1 4.330 0.002 . 1 . . 749 . A 125 GLU HA . 30707 1 1086 . 1 . 1 125 125 GLU HB2 H 1 2.018 0.003 . 2 . . 750 . A 125 GLU HB2 . 30707 1 1087 . 1 . 1 125 125 GLU HB3 H 1 1.971 0.01 . 2 . . 751 . A 125 GLU HB3 . 30707 1 1088 . 1 . 1 125 125 GLU CA C 13 59.014 0.003 . 1 . . 367 . A 125 GLU CA . 30707 1 1089 . 1 . 1 125 125 GLU CB C 13 29.949 0.001 . 1 . . 366 . A 125 GLU CB . 30707 1 1090 . 1 . 1 125 125 GLU CG C 13 36.116 . . 1 . . 365 . A 125 GLU CG . 30707 1 1091 . 1 . 1 125 125 GLU N N 15 126.015 0.033 . 1 . . 114 . A 125 GLU N . 30707 1 stop_ save_