data_30708 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30708 _Entry.Title ; De novo designed Rossmann fold protein ROS2_36830 ; _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 3.2.6.0 _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. . . . 30708 2 Y. Zhang Y. . . . 30708 3 M. Kelly M. . . . 30708 4 T. Kortemme T. . . . 30708 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30708 'Rossmann fold' . 30708 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30708 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 370 30708 '15N chemical shifts' 101 30708 '1H chemical shifts' 746 30708 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-08-14 . original BMRB . 30708 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6VGB 'BMRB Entry Tracking System' 30708 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30708 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; De novo designed Rossmann fold protein ROS2_36830 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 X. Pan X. . . . 30708 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30708 _Assembly.ID 1 _Assembly.Name 'De novo designed protein ROS2_36830' _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 . . . . . . 30708 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30708 _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 MGLLVLIWSNDKKLIEEARK MAEKANLYLLTLETDDKKIE DILKSLGPPVKILVLLEDTK DADKVKKEIEKKARKKNLPV RIRKVTSPDEAKRWIKEFSE E ; _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 121 _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 13953.312 _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 . 30708 1 2 . GLY . 30708 1 3 . SER . 30708 1 4 . SER . 30708 1 5 . HIS . 30708 1 6 . HIS . 30708 1 7 . HIS . 30708 1 8 . HIS . 30708 1 9 . HIS . 30708 1 10 . HIS . 30708 1 11 . SER . 30708 1 12 . SER . 30708 1 13 . GLY . 30708 1 14 . LEU . 30708 1 15 . VAL . 30708 1 16 . PRO . 30708 1 17 . ARG . 30708 1 18 . GLY . 30708 1 19 . SER . 30708 1 20 . HIS . 30708 1 21 . MET . 30708 1 22 . GLY . 30708 1 23 . LEU . 30708 1 24 . LEU . 30708 1 25 . VAL . 30708 1 26 . LEU . 30708 1 27 . ILE . 30708 1 28 . TRP . 30708 1 29 . SER . 30708 1 30 . ASN . 30708 1 31 . ASP . 30708 1 32 . LYS . 30708 1 33 . LYS . 30708 1 34 . LEU . 30708 1 35 . ILE . 30708 1 36 . GLU . 30708 1 37 . GLU . 30708 1 38 . ALA . 30708 1 39 . ARG . 30708 1 40 . LYS . 30708 1 41 . MET . 30708 1 42 . ALA . 30708 1 43 . GLU . 30708 1 44 . LYS . 30708 1 45 . ALA . 30708 1 46 . ASN . 30708 1 47 . LEU . 30708 1 48 . TYR . 30708 1 49 . LEU . 30708 1 50 . LEU . 30708 1 51 . THR . 30708 1 52 . LEU . 30708 1 53 . GLU . 30708 1 54 . THR . 30708 1 55 . ASP . 30708 1 56 . ASP . 30708 1 57 . LYS . 30708 1 58 . LYS . 30708 1 59 . ILE . 30708 1 60 . GLU . 30708 1 61 . ASP . 30708 1 62 . ILE . 30708 1 63 . LEU . 30708 1 64 . LYS . 30708 1 65 . SER . 30708 1 66 . LEU . 30708 1 67 . GLY . 30708 1 68 . PRO . 30708 1 69 . PRO . 30708 1 70 . VAL . 30708 1 71 . LYS . 30708 1 72 . ILE . 30708 1 73 . LEU . 30708 1 74 . VAL . 30708 1 75 . LEU . 30708 1 76 . LEU . 30708 1 77 . GLU . 30708 1 78 . ASP . 30708 1 79 . THR . 30708 1 80 . LYS . 30708 1 81 . ASP . 30708 1 82 . ALA . 30708 1 83 . ASP . 30708 1 84 . LYS . 30708 1 85 . VAL . 30708 1 86 . LYS . 30708 1 87 . LYS . 30708 1 88 . GLU . 30708 1 89 . ILE . 30708 1 90 . GLU . 30708 1 91 . LYS . 30708 1 92 . LYS . 30708 1 93 . ALA . 30708 1 94 . ARG . 30708 1 95 . LYS . 30708 1 96 . LYS . 30708 1 97 . ASN . 30708 1 98 . LEU . 30708 1 99 . PRO . 30708 1 100 . VAL . 30708 1 101 . ARG . 30708 1 102 . ILE . 30708 1 103 . ARG . 30708 1 104 . LYS . 30708 1 105 . VAL . 30708 1 106 . THR . 30708 1 107 . SER . 30708 1 108 . PRO . 30708 1 109 . ASP . 30708 1 110 . GLU . 30708 1 111 . ALA . 30708 1 112 . LYS . 30708 1 113 . ARG . 30708 1 114 . TRP . 30708 1 115 . ILE . 30708 1 116 . LYS . 30708 1 117 . GLU . 30708 1 118 . PHE . 30708 1 119 . SER . 30708 1 120 . GLU . 30708 1 121 . GLU . 30708 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 30708 1 . GLY 2 2 30708 1 . SER 3 3 30708 1 . SER 4 4 30708 1 . HIS 5 5 30708 1 . HIS 6 6 30708 1 . HIS 7 7 30708 1 . HIS 8 8 30708 1 . HIS 9 9 30708 1 . HIS 10 10 30708 1 . SER 11 11 30708 1 . SER 12 12 30708 1 . GLY 13 13 30708 1 . LEU 14 14 30708 1 . VAL 15 15 30708 1 . PRO 16 16 30708 1 . ARG 17 17 30708 1 . GLY 18 18 30708 1 . SER 19 19 30708 1 . HIS 20 20 30708 1 . MET 21 21 30708 1 . GLY 22 22 30708 1 . LEU 23 23 30708 1 . LEU 24 24 30708 1 . VAL 25 25 30708 1 . LEU 26 26 30708 1 . ILE 27 27 30708 1 . TRP 28 28 30708 1 . SER 29 29 30708 1 . ASN 30 30 30708 1 . ASP 31 31 30708 1 . LYS 32 32 30708 1 . LYS 33 33 30708 1 . LEU 34 34 30708 1 . ILE 35 35 30708 1 . GLU 36 36 30708 1 . GLU 37 37 30708 1 . ALA 38 38 30708 1 . ARG 39 39 30708 1 . LYS 40 40 30708 1 . MET 41 41 30708 1 . ALA 42 42 30708 1 . GLU 43 43 30708 1 . LYS 44 44 30708 1 . ALA 45 45 30708 1 . ASN 46 46 30708 1 . LEU 47 47 30708 1 . TYR 48 48 30708 1 . LEU 49 49 30708 1 . LEU 50 50 30708 1 . THR 51 51 30708 1 . LEU 52 52 30708 1 . GLU 53 53 30708 1 . THR 54 54 30708 1 . ASP 55 55 30708 1 . ASP 56 56 30708 1 . LYS 57 57 30708 1 . LYS 58 58 30708 1 . ILE 59 59 30708 1 . GLU 60 60 30708 1 . ASP 61 61 30708 1 . ILE 62 62 30708 1 . LEU 63 63 30708 1 . LYS 64 64 30708 1 . SER 65 65 30708 1 . LEU 66 66 30708 1 . GLY 67 67 30708 1 . PRO 68 68 30708 1 . PRO 69 69 30708 1 . VAL 70 70 30708 1 . LYS 71 71 30708 1 . ILE 72 72 30708 1 . LEU 73 73 30708 1 . VAL 74 74 30708 1 . LEU 75 75 30708 1 . LEU 76 76 30708 1 . GLU 77 77 30708 1 . ASP 78 78 30708 1 . THR 79 79 30708 1 . LYS 80 80 30708 1 . ASP 81 81 30708 1 . ALA 82 82 30708 1 . ASP 83 83 30708 1 . LYS 84 84 30708 1 . VAL 85 85 30708 1 . LYS 86 86 30708 1 . LYS 87 87 30708 1 . GLU 88 88 30708 1 . ILE 89 89 30708 1 . GLU 90 90 30708 1 . LYS 91 91 30708 1 . LYS 92 92 30708 1 . ALA 93 93 30708 1 . ARG 94 94 30708 1 . LYS 95 95 30708 1 . LYS 96 96 30708 1 . ASN 97 97 30708 1 . LEU 98 98 30708 1 . PRO 99 99 30708 1 . VAL 100 100 30708 1 . ARG 101 101 30708 1 . ILE 102 102 30708 1 . ARG 103 103 30708 1 . LYS 104 104 30708 1 . VAL 105 105 30708 1 . THR 106 106 30708 1 . SER 107 107 30708 1 . PRO 108 108 30708 1 . ASP 109 109 30708 1 . GLU 110 110 30708 1 . ALA 111 111 30708 1 . LYS 112 112 30708 1 . ARG 113 113 30708 1 . TRP 114 114 30708 1 . ILE 115 115 30708 1 . LYS 116 116 30708 1 . GLU 117 117 30708 1 . PHE 118 118 30708 1 . SER 119 119 30708 1 . GLU 120 120 30708 1 . GLU 121 121 30708 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 30708 _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' . . . . . . . . . . . . . . . . . . . . 30708 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 30708 _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 . . . . . . . . . . 30708 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30708 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.8 mM [U-99% 13C; U-99% 15N] de novo protein RO2_20, 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_20' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 30708 1 2 'potassium phosphate monobasic' 'natural abundance' . . . . . . 21.1 . . mM . . . . 30708 1 3 'sodium phosphate dibasic' 'natural abundance' . . . . . . 28.9 . . mM . . . . 30708 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 30708 _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 30708 1 pH 7.0 . pH 30708 1 pressure 1 . atm 30708 1 temperature 300 . K 30708 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30708 _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' . . 30708 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30708 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30708 _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' . . 30708 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30708 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30708 _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 . . 30708 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30708 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30708 _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" . . 30708 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30708 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30708 _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' . . 30708 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30708 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30708 _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 . . 30708 6 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 30708 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 30708 _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 30708 _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 30708 _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 . . . 30708 1 2 NMR_spectrometer_2 Bruker DRX . 500 . . . 30708 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 30708 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30708 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30708 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30708 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30708 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30708 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30708 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30708 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 30708 _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 . . . . . 30708 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30708 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30708 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 30708 _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' . . . 30708 1 2 '2D 1H-13C HSQC' . . . 30708 1 3 '3D CBCA(CO)NH' . . . 30708 1 4 '3D HNCACB' . . . 30708 1 5 '3D HCCH-TOCSY' . . . 30708 1 6 '3D 1H-15N NOESY' . . . 30708 1 7 '3D 1H-13C NOESY' . . . 30708 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 14 14 LEU H H 1 8.059 0.006 . 1 . . 117 . A 14 LEU H . 30708 1 2 . 1 . 1 14 14 LEU HA H 1 4.363 0.005 . 1 . . 686 . A 14 LEU HA . 30708 1 3 . 1 . 1 14 14 LEU HB2 H 1 1.618 0.001 . 2 . . 684 . A 14 LEU HB2 . 30708 1 4 . 1 . 1 14 14 LEU HB3 H 1 1.581 0.005 . 2 . . 685 . A 14 LEU HB3 . 30708 1 5 . 1 . 1 14 14 LEU HD11 H 1 0.917 0.002 . 2 . . 688 . A 14 LEU HD11 . 30708 1 6 . 1 . 1 14 14 LEU HD12 H 1 0.917 0.002 . 2 . . 688 . A 14 LEU HD12 . 30708 1 7 . 1 . 1 14 14 LEU HD13 H 1 0.917 0.002 . 2 . . 688 . A 14 LEU HD13 . 30708 1 8 . 1 . 1 14 14 LEU HD21 H 1 0.864 0.001 . 2 . . 690 . A 14 LEU HD21 . 30708 1 9 . 1 . 1 14 14 LEU HD22 H 1 0.864 0.001 . 2 . . 690 . A 14 LEU HD22 . 30708 1 10 . 1 . 1 14 14 LEU HD23 H 1 0.864 0.001 . 2 . . 690 . A 14 LEU HD23 . 30708 1 11 . 1 . 1 14 14 LEU CA C 13 55.371 0.051 . 1 . . 324 . A 14 LEU CA . 30708 1 12 . 1 . 1 14 14 LEU CB C 13 42.617 0.009 . 1 . . 325 . A 14 LEU CB . 30708 1 13 . 1 . 1 14 14 LEU CD1 C 13 24.988 0.002 . 2 . . 687 . A 14 LEU CD1 . 30708 1 14 . 1 . 1 14 14 LEU CD2 C 13 23.640 0.002 . 2 . . 689 . A 14 LEU CD2 . 30708 1 15 . 1 . 1 14 14 LEU N N 15 121.357 0.011 . 1 . . 118 . A 14 LEU N . 30708 1 16 . 1 . 1 15 15 VAL H H 1 8.011 0.011 . 1 . . 119 . A 15 VAL H . 30708 1 17 . 1 . 1 15 15 VAL HA H 1 4.345 0.001 . 1 . . 1047 . A 15 VAL HA . 30708 1 18 . 1 . 1 15 15 VAL HB H 1 2.053 0.001 . 1 . . 1046 . A 15 VAL HB . 30708 1 19 . 1 . 1 15 15 VAL HG11 H 1 0.926 0.006 . 2 . . 1049 . A 15 VAL HG11 . 30708 1 20 . 1 . 1 15 15 VAL HG12 H 1 0.926 0.006 . 2 . . 1049 . A 15 VAL HG12 . 30708 1 21 . 1 . 1 15 15 VAL HG13 H 1 0.926 0.006 . 2 . . 1049 . A 15 VAL HG13 . 30708 1 22 . 1 . 1 15 15 VAL HG21 H 1 0.923 0.004 . 2 . . 1071 . A 15 VAL HG21 . 30708 1 23 . 1 . 1 15 15 VAL HG22 H 1 0.923 0.004 . 2 . . 1071 . A 15 VAL HG22 . 30708 1 24 . 1 . 1 15 15 VAL HG23 H 1 0.923 0.004 . 2 . . 1071 . A 15 VAL HG23 . 30708 1 25 . 1 . 1 15 15 VAL CA C 13 59.795 0.028 . 1 . . 280 . A 15 VAL CA . 30708 1 26 . 1 . 1 15 15 VAL CB C 13 32.738 0.001 . 1 . . 1045 . A 15 VAL CB . 30708 1 27 . 1 . 1 15 15 VAL CG2 C 13 21.125 0.002 . 1 . . 1070 . A 15 VAL CG2 . 30708 1 28 . 1 . 1 15 15 VAL N N 15 121.464 0.09 . 1 . . 120 . A 15 VAL N . 30708 1 29 . 1 . 1 16 16 PRO HA H 1 4.396 0.002 . 1 . . 1063 . A 16 PRO HA . 30708 1 30 . 1 . 1 16 16 PRO HB2 H 1 2.273 0.007 . 2 . . 1064 . A 16 PRO HB2 . 30708 1 31 . 1 . 1 16 16 PRO HB3 H 1 1.889 0.001 . 2 . . 1066 . A 16 PRO HB3 . 30708 1 32 . 1 . 1 16 16 PRO HG2 H 1 2.009 0.004 . 2 . . 1068 . A 16 PRO HG2 . 30708 1 33 . 1 . 1 16 16 PRO HG3 H 1 1.919 0.004 . 2 . . 1069 . A 16 PRO HG3 . 30708 1 34 . 1 . 1 16 16 PRO HD2 H 1 3.769 0.015 . 2 . . 1060 . A 16 PRO HD2 . 30708 1 35 . 1 . 1 16 16 PRO HD3 H 1 3.541 0.011 . 2 . . 1061 . A 16 PRO HD3 . 30708 1 36 . 1 . 1 16 16 PRO CA C 13 63.155 0.011 . 1 . . 1062 . A 16 PRO CA . 30708 1 37 . 1 . 1 16 16 PRO CB C 13 32.180 0.026 . 1 . . 1065 . A 16 PRO CB . 30708 1 38 . 1 . 1 16 16 PRO CG C 13 27.560 0.019 . 1 . . 1067 . A 16 PRO CG . 30708 1 39 . 1 . 1 16 16 PRO CD C 13 51.033 0.032 . 1 . . 1059 . A 16 PRO CD . 30708 1 40 . 1 . 1 21 21 MET H H 1 8.251 0.008 . 1 . . 139 . A 21 MET H . 30708 1 41 . 1 . 1 21 21 MET HA H 1 4.438 0.002 . 1 . . 1038 . A 21 MET HA . 30708 1 42 . 1 . 1 21 21 MET HB2 H 1 2.033 0.003 . 2 . . 1039 . A 21 MET HB2 . 30708 1 43 . 1 . 1 21 21 MET HB3 H 1 1.954 0.007 . 2 . . 1041 . A 21 MET HB3 . 30708 1 44 . 1 . 1 21 21 MET HG2 H 1 2.441 0.003 . 2 . . 1043 . A 21 MET HG2 . 30708 1 45 . 1 . 1 21 21 MET HG3 H 1 2.323 0.003 . 2 . . 1044 . A 21 MET HG3 . 30708 1 46 . 1 . 1 21 21 MET CA C 13 55.667 0.039 . 1 . . 1037 . A 21 MET CA . 30708 1 47 . 1 . 1 21 21 MET CB C 13 32.742 0.055 . 1 . . 1040 . A 21 MET CB . 30708 1 48 . 1 . 1 21 21 MET CG C 13 31.812 0.071 . 1 . . 1042 . A 21 MET CG . 30708 1 49 . 1 . 1 21 21 MET N N 15 122.065 0.066 . 1 . . 140 . A 21 MET N . 30708 1 50 . 1 . 1 22 22 GLY H H 1 8.728 0.014 . 1 . . 295 . A 22 GLY H . 30708 1 51 . 1 . 1 22 22 GLY HA2 H 1 4.218 0.004 . 2 . . 329 . A 22 GLY HA2 . 30708 1 52 . 1 . 1 22 22 GLY HA3 H 1 3.913 0.005 . 2 . . 328 . A 22 GLY HA3 . 30708 1 53 . 1 . 1 22 22 GLY CA C 13 45.829 0.027 . 1 . . 297 . A 22 GLY CA . 30708 1 54 . 1 . 1 22 22 GLY N N 15 110.349 0.018 . 1 . . 296 . A 22 GLY N . 30708 1 55 . 1 . 1 23 23 LEU H H 1 7.694 0.004 . 1 . . 93 . A 23 LEU H . 30708 1 56 . 1 . 1 23 23 LEU HA H 1 5.267 0.003 . 1 . . 331 . A 23 LEU HA . 30708 1 57 . 1 . 1 23 23 LEU HB2 H 1 1.762 0.003 . 2 . . 333 . A 23 LEU HB2 . 30708 1 58 . 1 . 1 23 23 LEU HB3 H 1 1.391 0.008 . 2 . . 334 . A 23 LEU HB3 . 30708 1 59 . 1 . 1 23 23 LEU HG H 1 1.448 0.006 . 1 . . 336 . A 23 LEU HG . 30708 1 60 . 1 . 1 23 23 LEU HD11 H 1 0.536 0.003 . 2 . . 338 . A 23 LEU HD11 . 30708 1 61 . 1 . 1 23 23 LEU HD12 H 1 0.536 0.003 . 2 . . 338 . A 23 LEU HD12 . 30708 1 62 . 1 . 1 23 23 LEU HD13 H 1 0.536 0.003 . 2 . . 338 . A 23 LEU HD13 . 30708 1 63 . 1 . 1 23 23 LEU HD21 H 1 0.632 0.008 . 2 . . 340 . A 23 LEU HD21 . 30708 1 64 . 1 . 1 23 23 LEU HD22 H 1 0.632 0.008 . 2 . . 340 . A 23 LEU HD22 . 30708 1 65 . 1 . 1 23 23 LEU HD23 H 1 0.632 0.008 . 2 . . 340 . A 23 LEU HD23 . 30708 1 66 . 1 . 1 23 23 LEU CA C 13 54.622 0.03 . 1 . . 274 . A 23 LEU CA . 30708 1 67 . 1 . 1 23 23 LEU CB C 13 44.942 0.021 . 1 . . 332 . A 23 LEU CB . 30708 1 68 . 1 . 1 23 23 LEU CG C 13 27.537 0.038 . 1 . . 335 . A 23 LEU CG . 30708 1 69 . 1 . 1 23 23 LEU CD1 C 13 24.234 0.007 . 2 . . 337 . A 23 LEU CD1 . 30708 1 70 . 1 . 1 23 23 LEU CD2 C 13 25.423 0.036 . 2 . . 339 . A 23 LEU CD2 . 30708 1 71 . 1 . 1 23 23 LEU N N 15 121.488 0.009 . 1 . . 94 . A 23 LEU N . 30708 1 72 . 1 . 1 24 24 LEU H H 1 8.497 0.008 . 1 . . 291 . A 24 LEU H . 30708 1 73 . 1 . 1 24 24 LEU HA H 1 5.134 0.007 . 1 . . 342 . A 24 LEU HA . 30708 1 74 . 1 . 1 24 24 LEU HB2 H 1 1.692 0.005 . 2 . . 343 . A 24 LEU HB2 . 30708 1 75 . 1 . 1 24 24 LEU HB3 H 1 1.444 0.003 . 2 . . 344 . A 24 LEU HB3 . 30708 1 76 . 1 . 1 24 24 LEU HG H 1 1.433 0.004 . 1 . . 346 . A 24 LEU HG . 30708 1 77 . 1 . 1 24 24 LEU HD11 H 1 0.858 0.005 . 2 . . 348 . A 24 LEU HD11 . 30708 1 78 . 1 . 1 24 24 LEU HD12 H 1 0.858 0.005 . 2 . . 348 . A 24 LEU HD12 . 30708 1 79 . 1 . 1 24 24 LEU HD13 H 1 0.858 0.005 . 2 . . 348 . A 24 LEU HD13 . 30708 1 80 . 1 . 1 24 24 LEU HD21 H 1 0.786 0.002 . 2 . . 350 . A 24 LEU HD21 . 30708 1 81 . 1 . 1 24 24 LEU HD22 H 1 0.786 0.002 . 2 . . 350 . A 24 LEU HD22 . 30708 1 82 . 1 . 1 24 24 LEU HD23 H 1 0.786 0.002 . 2 . . 350 . A 24 LEU HD23 . 30708 1 83 . 1 . 1 24 24 LEU CA C 13 54.374 0.03 . 1 . . 341 . A 24 LEU CA . 30708 1 84 . 1 . 1 24 24 LEU CB C 13 46.451 0.034 . 1 . . 293 . A 24 LEU CB . 30708 1 85 . 1 . 1 24 24 LEU CG C 13 27.749 0.018 . 1 . . 345 . A 24 LEU CG . 30708 1 86 . 1 . 1 24 24 LEU CD2 C 13 26.782 0.027 . 1 . . 349 . A 24 LEU CD2 . 30708 1 87 . 1 . 1 24 24 LEU N N 15 123.330 0.056 . 1 . . 292 . A 24 LEU N . 30708 1 88 . 1 . 1 25 25 VAL H H 1 8.817 0.003 . 1 . . 151 . A 25 VAL H . 30708 1 89 . 1 . 1 25 25 VAL HA H 1 5.123 0.004 . 1 . . 352 . A 25 VAL HA . 30708 1 90 . 1 . 1 25 25 VAL HB H 1 1.982 0.002 . 1 . . 351 . A 25 VAL HB . 30708 1 91 . 1 . 1 25 25 VAL HG11 H 1 1.037 0.005 . 2 . . 354 . A 25 VAL HG11 . 30708 1 92 . 1 . 1 25 25 VAL HG12 H 1 1.037 0.005 . 2 . . 354 . A 25 VAL HG12 . 30708 1 93 . 1 . 1 25 25 VAL HG13 H 1 1.037 0.005 . 2 . . 354 . A 25 VAL HG13 . 30708 1 94 . 1 . 1 25 25 VAL HG21 H 1 0.772 0.004 . 2 . . 356 . A 25 VAL HG21 . 30708 1 95 . 1 . 1 25 25 VAL HG22 H 1 0.772 0.004 . 2 . . 356 . A 25 VAL HG22 . 30708 1 96 . 1 . 1 25 25 VAL HG23 H 1 0.772 0.004 . 2 . . 356 . A 25 VAL HG23 . 30708 1 97 . 1 . 1 25 25 VAL CA C 13 60.135 0.044 . 1 . . 242 . A 25 VAL CA . 30708 1 98 . 1 . 1 25 25 VAL CB C 13 33.501 0.035 . 1 . . 241 . A 25 VAL CB . 30708 1 99 . 1 . 1 25 25 VAL CG1 C 13 22.703 0.016 . 2 . . 353 . A 25 VAL CG1 . 30708 1 100 . 1 . 1 25 25 VAL CG2 C 13 21.484 0.029 . 2 . . 355 . A 25 VAL CG2 . 30708 1 101 . 1 . 1 25 25 VAL N N 15 123.807 0.027 . 1 . . 152 . A 25 VAL N . 30708 1 102 . 1 . 1 26 26 LEU H H 1 9.316 0.004 . 1 . . 163 . A 26 LEU H . 30708 1 103 . 1 . 1 26 26 LEU HA H 1 5.577 0.001 . 1 . . 357 . A 26 LEU HA . 30708 1 104 . 1 . 1 26 26 LEU HB2 H 1 1.658 0.005 . 2 . . 358 . A 26 LEU HB2 . 30708 1 105 . 1 . 1 26 26 LEU HB3 H 1 1.334 0.002 . 2 . . 359 . A 26 LEU HB3 . 30708 1 106 . 1 . 1 26 26 LEU HG H 1 1.559 0.003 . 1 . . 361 . A 26 LEU HG . 30708 1 107 . 1 . 1 26 26 LEU HD11 H 1 0.768 0.003 . 2 . . 363 . A 26 LEU HD11 . 30708 1 108 . 1 . 1 26 26 LEU HD12 H 1 0.768 0.003 . 2 . . 363 . A 26 LEU HD12 . 30708 1 109 . 1 . 1 26 26 LEU HD13 H 1 0.768 0.003 . 2 . . 363 . A 26 LEU HD13 . 30708 1 110 . 1 . 1 26 26 LEU HD21 H 1 0.877 0.004 . 2 . . 365 . A 26 LEU HD21 . 30708 1 111 . 1 . 1 26 26 LEU HD22 H 1 0.877 0.004 . 2 . . 365 . A 26 LEU HD22 . 30708 1 112 . 1 . 1 26 26 LEU HD23 H 1 0.877 0.004 . 2 . . 365 . A 26 LEU HD23 . 30708 1 113 . 1 . 1 26 26 LEU CA C 13 52.339 0.07 . 1 . . 190 . A 26 LEU CA . 30708 1 114 . 1 . 1 26 26 LEU CB C 13 45.158 0.021 . 1 . . 191 . A 26 LEU CB . 30708 1 115 . 1 . 1 26 26 LEU CG C 13 27.311 0.002 . 1 . . 360 . A 26 LEU CG . 30708 1 116 . 1 . 1 26 26 LEU CD1 C 13 25.277 0.032 . 2 . . 362 . A 26 LEU CD1 . 30708 1 117 . 1 . 1 26 26 LEU CD2 C 13 25.366 0.055 . 2 . . 364 . A 26 LEU CD2 . 30708 1 118 . 1 . 1 26 26 LEU N N 15 126.167 0.014 . 1 . . 164 . A 26 LEU N . 30708 1 119 . 1 . 1 27 27 ILE H H 1 8.428 0.008 . 1 . . 57 . A 27 ILE H . 30708 1 120 . 1 . 1 27 27 ILE HA H 1 5.506 0.002 . 1 . . 366 . A 27 ILE HA . 30708 1 121 . 1 . 1 27 27 ILE HB H 1 1.547 0.008 . 1 . . 367 . A 27 ILE HB . 30708 1 122 . 1 . 1 27 27 ILE HG12 H 1 1.603 0.003 . 2 . . 370 . A 27 ILE HG12 . 30708 1 123 . 1 . 1 27 27 ILE HG13 H 1 0.875 0.006 . 2 . . 371 . A 27 ILE HG13 . 30708 1 124 . 1 . 1 27 27 ILE HG21 H 1 0.910 0.005 . 1 . . 373 . A 27 ILE HG21 . 30708 1 125 . 1 . 1 27 27 ILE HG22 H 1 0.910 0.005 . 1 . . 373 . A 27 ILE HG22 . 30708 1 126 . 1 . 1 27 27 ILE HG23 H 1 0.910 0.005 . 1 . . 373 . A 27 ILE HG23 . 30708 1 127 . 1 . 1 27 27 ILE HD11 H 1 0.678 0.004 . 1 . . 375 . A 27 ILE HD11 . 30708 1 128 . 1 . 1 27 27 ILE HD12 H 1 0.678 0.004 . 1 . . 375 . A 27 ILE HD12 . 30708 1 129 . 1 . 1 27 27 ILE HD13 H 1 0.678 0.004 . 1 . . 375 . A 27 ILE HD13 . 30708 1 130 . 1 . 1 27 27 ILE CA C 13 58.192 0.085 . 1 . . 248 . A 27 ILE CA . 30708 1 131 . 1 . 1 27 27 ILE CB C 13 41.862 0.006 . 1 . . 368 . A 27 ILE CB . 30708 1 132 . 1 . 1 27 27 ILE CG1 C 13 28.254 0.014 . 1 . . 369 . A 27 ILE CG1 . 30708 1 133 . 1 . 1 27 27 ILE CG2 C 13 16.830 0.014 . 1 . . 372 . A 27 ILE CG2 . 30708 1 134 . 1 . 1 27 27 ILE CD1 C 13 14.339 0.049 . 1 . . 374 . A 27 ILE CD1 . 30708 1 135 . 1 . 1 27 27 ILE N N 15 119.019 0.034 . 1 . . 58 . A 27 ILE N . 30708 1 136 . 1 . 1 28 28 TRP H H 1 8.822 0.004 . 1 . . 173 . A 28 TRP H . 30708 1 137 . 1 . 1 28 28 TRP HA H 1 5.051 0.004 . 1 . . 376 . A 28 TRP HA . 30708 1 138 . 1 . 1 28 28 TRP HB2 H 1 3.565 0.003 . 2 . . 377 . A 28 TRP HB2 . 30708 1 139 . 1 . 1 28 28 TRP HB3 H 1 2.733 0.006 . 2 . . 378 . A 28 TRP HB3 . 30708 1 140 . 1 . 1 28 28 TRP HD1 H 1 7.411 0.001 . 1 . . 1090 . A 28 TRP HD1 . 30708 1 141 . 1 . 1 28 28 TRP HE1 H 1 10.228 0.002 . 1 . . 1088 . A 28 TRP HE1 . 30708 1 142 . 1 . 1 28 28 TRP HE3 H 1 7.033 0.004 . 1 . . 1092 . A 28 TRP HE3 . 30708 1 143 . 1 . 1 28 28 TRP HZ2 H 1 7.153 . . 1 . . 1091 . A 28 TRP HZ2 . 30708 1 144 . 1 . 1 28 28 TRP HZ3 H 1 7.230 0.002 . 1 . . 1093 . A 28 TRP HZ3 . 30708 1 145 . 1 . 1 28 28 TRP CA C 13 56.429 0.058 . 1 . . 379 . A 28 TRP CA . 30708 1 146 . 1 . 1 28 28 TRP CB C 13 31.168 0.033 . 1 . . 214 . A 28 TRP CB . 30708 1 147 . 1 . 1 28 28 TRP N N 15 130.972 0.029 . 1 . . 174 . A 28 TRP N . 30708 1 148 . 1 . 1 28 28 TRP NE1 N 15 130.652 0.024 . 1 . . 1089 . A 28 TRP NE1 . 30708 1 149 . 1 . 1 29 29 SER H H 1 7.870 0.006 . 1 . . 43 . A 29 SER H . 30708 1 150 . 1 . 1 29 29 SER HA H 1 4.148 0.006 . 1 . . 784 . A 29 SER HA . 30708 1 151 . 1 . 1 29 29 SER HB2 H 1 3.968 0.004 . 1 . . 786 . A 29 SER HB2 . 30708 1 152 . 1 . 1 29 29 SER CA C 13 57.575 0.033 . 1 . . 783 . A 29 SER CA . 30708 1 153 . 1 . 1 29 29 SER CB C 13 64.449 0.027 . 1 . . 785 . A 29 SER CB . 30708 1 154 . 1 . 1 29 29 SER N N 15 117.241 0.019 . 1 . . 44 . A 29 SER N . 30708 1 155 . 1 . 1 30 30 ASN H H 1 8.474 0.005 . 1 . . 137 . A 30 ASN H . 30708 1 156 . 1 . 1 30 30 ASN HA H 1 4.772 0.006 . 1 . . 380 . A 30 ASN HA . 30708 1 157 . 1 . 1 30 30 ASN HB2 H 1 2.851 0.002 . 2 . . 381 . A 30 ASN HB2 . 30708 1 158 . 1 . 1 30 30 ASN HB3 H 1 2.660 0.004 . 2 . . 382 . A 30 ASN HB3 . 30708 1 159 . 1 . 1 30 30 ASN CA C 13 53.269 0.044 . 1 . . 199 . A 30 ASN CA . 30708 1 160 . 1 . 1 30 30 ASN CB C 13 39.472 0.066 . 1 . . 198 . A 30 ASN CB . 30708 1 161 . 1 . 1 30 30 ASN N N 15 123.194 0.025 . 1 . . 138 . A 30 ASN N . 30708 1 162 . 1 . 1 31 31 ASP H H 1 8.645 0.003 . 1 . . 127 . A 31 ASP H . 30708 1 163 . 1 . 1 31 31 ASP HA H 1 4.604 0.002 . 1 . . 383 . A 31 ASP HA . 30708 1 164 . 1 . 1 31 31 ASP HB2 H 1 2.888 0.003 . 2 . . 384 . A 31 ASP HB2 . 30708 1 165 . 1 . 1 31 31 ASP HB3 H 1 2.518 0.003 . 2 . . 385 . A 31 ASP HB3 . 30708 1 166 . 1 . 1 31 31 ASP CA C 13 53.574 0.061 . 1 . . 282 . A 31 ASP CA . 30708 1 167 . 1 . 1 31 31 ASP CB C 13 41.489 0.045 . 1 . . 281 . A 31 ASP CB . 30708 1 168 . 1 . 1 31 31 ASP N N 15 122.551 0.009 . 1 . . 128 . A 31 ASP N . 30708 1 169 . 1 . 1 32 32 LYS H H 1 8.680 0.009 . 1 . . 155 . A 32 LYS H . 30708 1 170 . 1 . 1 32 32 LYS HA H 1 3.880 0.001 . 1 . . 704 . A 32 LYS HA . 30708 1 171 . 1 . 1 32 32 LYS HB2 H 1 1.882 0.003 . 2 . . 705 . A 32 LYS HB2 . 30708 1 172 . 1 . 1 32 32 LYS HB3 H 1 1.900 0.003 . 2 . . 706 . A 32 LYS HB3 . 30708 1 173 . 1 . 1 32 32 LYS HG2 H 1 1.604 0.001 . 2 . . 708 . A 32 LYS HG2 . 30708 1 174 . 1 . 1 32 32 LYS HG3 H 1 1.488 0.001 . 2 . . 709 . A 32 LYS HG3 . 30708 1 175 . 1 . 1 32 32 LYS HD2 H 1 1.700 0.002 . 1 . . 711 . A 32 LYS HD2 . 30708 1 176 . 1 . 1 32 32 LYS HE2 H 1 3.039 0.004 . 1 . . 713 . A 32 LYS HE2 . 30708 1 177 . 1 . 1 32 32 LYS CA C 13 59.333 0.058 . 1 . . 258 . A 32 LYS CA . 30708 1 178 . 1 . 1 32 32 LYS CB C 13 32.267 0.044 . 1 . . 259 . A 32 LYS CB . 30708 1 179 . 1 . 1 32 32 LYS CG C 13 25.284 0.004 . 1 . . 707 . A 32 LYS CG . 30708 1 180 . 1 . 1 32 32 LYS CD C 13 28.872 0.001 . 1 . . 710 . A 32 LYS CD . 30708 1 181 . 1 . 1 32 32 LYS CE C 13 42.126 0.004 . 1 . . 712 . A 32 LYS CE . 30708 1 182 . 1 . 1 32 32 LYS N N 15 125.988 0.018 . 1 . . 156 . A 32 LYS N . 30708 1 183 . 1 . 1 33 33 LYS H H 1 8.161 0.004 . 1 . . 107 . A 33 LYS H . 30708 1 184 . 1 . 1 33 33 LYS HA H 1 4.172 0.004 . 1 . . 856 . A 33 LYS HA . 30708 1 185 . 1 . 1 33 33 LYS HB2 H 1 1.959 0.002 . 1 . . 858 . A 33 LYS HB2 . 30708 1 186 . 1 . 1 33 33 LYS HG2 H 1 1.460 0.001 . 2 . . 859 . A 33 LYS HG2 . 30708 1 187 . 1 . 1 33 33 LYS HG3 H 1 1.523 0.006 . 2 . . 861 . A 33 LYS HG3 . 30708 1 188 . 1 . 1 33 33 LYS HD2 H 1 1.780 0.001 . 2 . . 863 . A 33 LYS HD2 . 30708 1 189 . 1 . 1 33 33 LYS HD3 H 1 1.749 0.001 . 2 . . 864 . A 33 LYS HD3 . 30708 1 190 . 1 . 1 33 33 LYS HE2 H 1 3.012 0.001 . 1 . . 866 . A 33 LYS HE2 . 30708 1 191 . 1 . 1 33 33 LYS CA C 13 58.912 0.007 . 1 . . 855 . A 33 LYS CA . 30708 1 192 . 1 . 1 33 33 LYS CB C 13 31.576 0.062 . 1 . . 857 . A 33 LYS CB . 30708 1 193 . 1 . 1 33 33 LYS CG C 13 25.064 0.001 . 1 . . 860 . A 33 LYS CG . 30708 1 194 . 1 . 1 33 33 LYS CD C 13 28.781 0.003 . 1 . . 862 . A 33 LYS CD . 30708 1 195 . 1 . 1 33 33 LYS CE C 13 41.860 0.001 . 1 . . 865 . A 33 LYS CE . 30708 1 196 . 1 . 1 33 33 LYS N N 15 120.081 0.019 . 1 . . 108 . A 33 LYS N . 30708 1 197 . 1 . 1 34 34 LEU H H 1 7.562 0.002 . 1 . . 95 . A 34 LEU H . 30708 1 198 . 1 . 1 34 34 LEU HA H 1 3.787 0.005 . 1 . . 388 . A 34 LEU HA . 30708 1 199 . 1 . 1 34 34 LEU HB2 H 1 1.616 0.004 . 2 . . 386 . A 34 LEU HB2 . 30708 1 200 . 1 . 1 34 34 LEU HB3 H 1 1.850 0.005 . 2 . . 387 . A 34 LEU HB3 . 30708 1 201 . 1 . 1 34 34 LEU HG H 1 1.416 0.004 . 1 . . 391 . A 34 LEU HG . 30708 1 202 . 1 . 1 34 34 LEU HD11 H 1 0.763 0.006 . 1 . . 392 . A 34 LEU HD11 . 30708 1 203 . 1 . 1 34 34 LEU HD12 H 1 0.763 0.006 . 1 . . 392 . A 34 LEU HD12 . 30708 1 204 . 1 . 1 34 34 LEU HD13 H 1 0.763 0.006 . 1 . . 392 . A 34 LEU HD13 . 30708 1 205 . 1 . 1 34 34 LEU CA C 13 58.945 0.018 . 1 . . 389 . A 34 LEU CA . 30708 1 206 . 1 . 1 34 34 LEU CB C 13 41.312 0.066 . 1 . . 215 . A 34 LEU CB . 30708 1 207 . 1 . 1 34 34 LEU CG C 13 27.991 0.019 . 1 . . 390 . A 34 LEU CG . 30708 1 208 . 1 . 1 34 34 LEU CD1 C 13 24.359 0.039 . 1 . . 393 . A 34 LEU CD1 . 30708 1 209 . 1 . 1 34 34 LEU N N 15 121.731 0.025 . 1 . . 96 . A 34 LEU N . 30708 1 210 . 1 . 1 35 35 ILE H H 1 7.688 0.005 . 1 . . 45 . A 35 ILE H . 30708 1 211 . 1 . 1 35 35 ILE HA H 1 3.366 0.002 . 1 . . 395 . A 35 ILE HA . 30708 1 212 . 1 . 1 35 35 ILE HB H 1 1.774 0.002 . 1 . . 394 . A 35 ILE HB . 30708 1 213 . 1 . 1 35 35 ILE HG12 H 1 1.663 0.003 . 2 . . 396 . A 35 ILE HG12 . 30708 1 214 . 1 . 1 35 35 ILE HG13 H 1 0.836 0.004 . 2 . . 402 . A 35 ILE HG13 . 30708 1 215 . 1 . 1 35 35 ILE HG21 H 1 0.833 0.004 . 1 . . 398 . A 35 ILE HG21 . 30708 1 216 . 1 . 1 35 35 ILE HG22 H 1 0.833 0.004 . 1 . . 398 . A 35 ILE HG22 . 30708 1 217 . 1 . 1 35 35 ILE HG23 H 1 0.833 0.004 . 1 . . 398 . A 35 ILE HG23 . 30708 1 218 . 1 . 1 35 35 ILE HD11 H 1 0.788 0.007 . 1 . . 400 . A 35 ILE HD11 . 30708 1 219 . 1 . 1 35 35 ILE HD12 H 1 0.788 0.007 . 1 . . 400 . A 35 ILE HD12 . 30708 1 220 . 1 . 1 35 35 ILE HD13 H 1 0.788 0.007 . 1 . . 400 . A 35 ILE HD13 . 30708 1 221 . 1 . 1 35 35 ILE CA C 13 66.000 0.038 . 1 . . 192 . A 35 ILE CA . 30708 1 222 . 1 . 1 35 35 ILE CB C 13 38.193 0.063 . 1 . . 193 . A 35 ILE CB . 30708 1 223 . 1 . 1 35 35 ILE CG1 C 13 29.405 0.014 . 1 . . 397 . A 35 ILE CG1 . 30708 1 224 . 1 . 1 35 35 ILE CG2 C 13 17.415 0.025 . 1 . . 399 . A 35 ILE CG2 . 30708 1 225 . 1 . 1 35 35 ILE CD1 C 13 13.293 0.028 . 1 . . 401 . A 35 ILE CD1 . 30708 1 226 . 1 . 1 35 35 ILE N N 15 117.007 0.02 . 1 . . 46 . A 35 ILE N . 30708 1 227 . 1 . 1 36 36 GLU H H 1 8.077 0.005 . 1 . . 61 . A 36 GLU H . 30708 1 228 . 1 . 1 36 36 GLU HA H 1 4.053 0.003 . 1 . . 700 . A 36 GLU HA . 30708 1 229 . 1 . 1 36 36 GLU HB2 H 1 2.204 0.006 . 2 . . 697 . A 36 GLU HB2 . 30708 1 230 . 1 . 1 36 36 GLU HB3 H 1 2.113 0.003 . 2 . . 699 . A 36 GLU HB3 . 30708 1 231 . 1 . 1 36 36 GLU HG2 H 1 2.373 0.006 . 2 . . 702 . A 36 GLU HG2 . 30708 1 232 . 1 . 1 36 36 GLU HG3 H 1 2.322 0.004 . 2 . . 703 . A 36 GLU HG3 . 30708 1 233 . 1 . 1 36 36 GLU CA C 13 59.486 0.047 . 1 . . 252 . A 36 GLU CA . 30708 1 234 . 1 . 1 36 36 GLU CB C 13 29.392 0.043 . 1 . . 698 . A 36 GLU CB . 30708 1 235 . 1 . 1 36 36 GLU CG C 13 36.102 0.023 . 1 . . 701 . A 36 GLU CG . 30708 1 236 . 1 . 1 36 36 GLU N N 15 118.652 0.024 . 1 . . 62 . A 36 GLU N . 30708 1 237 . 1 . 1 37 37 GLU H H 1 8.141 0.004 . 1 . . 47 . A 37 GLU H . 30708 1 238 . 1 . 1 37 37 GLU HA H 1 4.110 0.001 . 1 . . 925 . A 37 GLU HA . 30708 1 239 . 1 . 1 37 37 GLU HB2 H 1 2.045 0.006 . 2 . . 929 . A 37 GLU HB2 . 30708 1 240 . 1 . 1 37 37 GLU HB3 H 1 1.991 0.008 . 2 . . 930 . A 37 GLU HB3 . 30708 1 241 . 1 . 1 37 37 GLU HG2 H 1 2.476 0.002 . 2 . . 926 . A 37 GLU HG2 . 30708 1 242 . 1 . 1 37 37 GLU HG3 H 1 2.269 0.005 . 2 . . 928 . A 37 GLU HG3 . 30708 1 243 . 1 . 1 37 37 GLU CA C 13 58.919 0.079 . 1 . . 924 . A 37 GLU CA . 30708 1 244 . 1 . 1 37 37 GLU CB C 13 29.437 0.035 . 1 . . 234 . A 37 GLU CB . 30708 1 245 . 1 . 1 37 37 GLU CG C 13 36.149 0.015 . 1 . . 927 . A 37 GLU CG . 30708 1 246 . 1 . 1 37 37 GLU N N 15 117.964 0.013 . 1 . . 48 . A 37 GLU N . 30708 1 247 . 1 . 1 38 38 ALA H H 1 8.457 0.005 . 1 . . 133 . A 38 ALA H . 30708 1 248 . 1 . 1 38 38 ALA HA H 1 3.837 0.001 . 1 . . 403 . A 38 ALA HA . 30708 1 249 . 1 . 1 38 38 ALA HB1 H 1 1.282 0.007 . 1 . . 404 . A 38 ALA HB1 . 30708 1 250 . 1 . 1 38 38 ALA HB2 H 1 1.282 0.007 . 1 . . 404 . A 38 ALA HB2 . 30708 1 251 . 1 . 1 38 38 ALA HB3 H 1 1.282 0.007 . 1 . . 404 . A 38 ALA HB3 . 30708 1 252 . 1 . 1 38 38 ALA CA C 13 55.427 0.065 . 1 . . 285 . A 38 ALA CA . 30708 1 253 . 1 . 1 38 38 ALA CB C 13 18.186 0.026 . 1 . . 186 . A 38 ALA CB . 30708 1 254 . 1 . 1 38 38 ALA N N 15 122.229 0.038 . 1 . . 134 . A 38 ALA N . 30708 1 255 . 1 . 1 39 39 ARG H H 1 8.909 0.003 . 1 . . 27 . A 39 ARG H . 30708 1 256 . 1 . 1 39 39 ARG HA H 1 3.838 0.005 . 1 . . 789 . A 39 ARG HA . 30708 1 257 . 1 . 1 39 39 ARG HB2 H 1 1.909 0.004 . 2 . . 787 . A 39 ARG HB2 . 30708 1 258 . 1 . 1 39 39 ARG HB3 H 1 1.951 0.006 . 2 . . 788 . A 39 ARG HB3 . 30708 1 259 . 1 . 1 39 39 ARG HG2 H 1 1.778 0.004 . 2 . . 790 . A 39 ARG HG2 . 30708 1 260 . 1 . 1 39 39 ARG HG3 H 1 1.617 0.002 . 2 . . 792 . A 39 ARG HG3 . 30708 1 261 . 1 . 1 39 39 ARG HD2 H 1 3.210 0.009 . 1 . . 794 . A 39 ARG HD2 . 30708 1 262 . 1 . 1 39 39 ARG CA C 13 60.360 0.046 . 1 . . 219 . A 39 ARG CA . 30708 1 263 . 1 . 1 39 39 ARG CB C 13 29.864 0.062 . 1 . . 218 . A 39 ARG CB . 30708 1 264 . 1 . 1 39 39 ARG CG C 13 27.796 0.005 . 1 . . 791 . A 39 ARG CG . 30708 1 265 . 1 . 1 39 39 ARG CD C 13 43.392 0.001 . 1 . . 793 . A 39 ARG CD . 30708 1 266 . 1 . 1 39 39 ARG N N 15 118.523 0.01 . 1 . . 28 . A 39 ARG N . 30708 1 267 . 1 . 1 40 40 LYS H H 1 7.930 0.004 . 1 . . 67 . A 40 LYS H . 30708 1 268 . 1 . 1 40 40 LYS HA H 1 4.104 0.004 . 1 . . 868 . A 40 LYS HA . 30708 1 269 . 1 . 1 40 40 LYS HB2 H 1 1.984 0.002 . 2 . . 869 . A 40 LYS HB2 . 30708 1 270 . 1 . 1 40 40 LYS HB3 H 1 1.917 0.005 . 2 . . 871 . A 40 LYS HB3 . 30708 1 271 . 1 . 1 40 40 LYS HG2 H 1 1.720 0.004 . 2 . . 873 . A 40 LYS HG2 . 30708 1 272 . 1 . 1 40 40 LYS HG3 H 1 1.503 0.002 . 2 . . 874 . A 40 LYS HG3 . 30708 1 273 . 1 . 1 40 40 LYS HE2 H 1 2.953 0.001 . 1 . . 876 . A 40 LYS HE2 . 30708 1 274 . 1 . 1 40 40 LYS CA C 13 59.684 0.027 . 1 . . 867 . A 40 LYS CA . 30708 1 275 . 1 . 1 40 40 LYS CB C 13 32.471 0.031 . 1 . . 870 . A 40 LYS CB . 30708 1 276 . 1 . 1 40 40 LYS CG C 13 25.508 0.002 . 1 . . 872 . A 40 LYS CG . 30708 1 277 . 1 . 1 40 40 LYS CE C 13 42.126 0.005 . 1 . . 875 . A 40 LYS CE . 30708 1 278 . 1 . 1 40 40 LYS N N 15 118.754 0.013 . 1 . . 68 . A 40 LYS N . 30708 1 279 . 1 . 1 41 41 MET H H 1 7.759 0.004 . 1 . . 73 . A 41 MET H . 30708 1 280 . 1 . 1 41 41 MET HA H 1 4.477 0.002 . 1 . . 797 . A 41 MET HA . 30708 1 281 . 1 . 1 41 41 MET HB2 H 1 2.128 0.005 . 2 . . 795 . A 41 MET HB2 . 30708 1 282 . 1 . 1 41 41 MET HB3 H 1 2.055 0.01 . 2 . . 796 . A 41 MET HB3 . 30708 1 283 . 1 . 1 41 41 MET HG2 H 1 2.455 0.004 . 2 . . 799 . A 41 MET HG2 . 30708 1 284 . 1 . 1 41 41 MET HG3 H 1 3.026 0.005 . 2 . . 800 . A 41 MET HG3 . 30708 1 285 . 1 . 1 41 41 MET CA C 13 57.278 0.045 . 1 . . 231 . A 41 MET CA . 30708 1 286 . 1 . 1 41 41 MET CB C 13 32.406 0.039 . 1 . . 230 . A 41 MET CB . 30708 1 287 . 1 . 1 41 41 MET CG C 13 32.302 0.049 . 1 . . 798 . A 41 MET CG . 30708 1 288 . 1 . 1 41 41 MET N N 15 118.353 0.024 . 1 . . 74 . A 41 MET N . 30708 1 289 . 1 . 1 42 42 ALA H H 1 8.848 0.003 . 1 . . 123 . A 42 ALA H . 30708 1 290 . 1 . 1 42 42 ALA HA H 1 3.923 0.003 . 1 . . 405 . A 42 ALA HA . 30708 1 291 . 1 . 1 42 42 ALA HB1 H 1 1.506 0.005 . 1 . . 406 . A 42 ALA HB1 . 30708 1 292 . 1 . 1 42 42 ALA HB2 H 1 1.506 0.005 . 1 . . 406 . A 42 ALA HB2 . 30708 1 293 . 1 . 1 42 42 ALA HB3 H 1 1.506 0.005 . 1 . . 406 . A 42 ALA HB3 . 30708 1 294 . 1 . 1 42 42 ALA CA C 13 55.832 0.051 . 1 . . 211 . A 42 ALA CA . 30708 1 295 . 1 . 1 42 42 ALA CB C 13 18.196 0.034 . 1 . . 210 . A 42 ALA CB . 30708 1 296 . 1 . 1 42 42 ALA N N 15 122.319 0.011 . 1 . . 124 . A 42 ALA N . 30708 1 297 . 1 . 1 43 43 GLU H H 1 8.407 0.002 . 1 . . 31 . A 43 GLU H . 30708 1 298 . 1 . 1 43 43 GLU HA H 1 4.183 0.006 . 1 . . 691 . A 43 GLU HA . 30708 1 299 . 1 . 1 43 43 GLU HB2 H 1 2.216 0.006 . 2 . . 692 . A 43 GLU HB2 . 30708 1 300 . 1 . 1 43 43 GLU HB3 H 1 2.137 0.009 . 2 . . 693 . A 43 GLU HB3 . 30708 1 301 . 1 . 1 43 43 GLU HG2 H 1 2.533 0.004 . 2 . . 695 . A 43 GLU HG2 . 30708 1 302 . 1 . 1 43 43 GLU HG3 H 1 2.316 0.004 . 2 . . 696 . A 43 GLU HG3 . 30708 1 303 . 1 . 1 43 43 GLU CA C 13 59.513 0.056 . 1 . . 256 . A 43 GLU CA . 30708 1 304 . 1 . 1 43 43 GLU CB C 13 29.509 0.062 . 1 . . 257 . A 43 GLU CB . 30708 1 305 . 1 . 1 43 43 GLU CG C 13 36.733 0.066 . 1 . . 694 . A 43 GLU CG . 30708 1 306 . 1 . 1 43 43 GLU N N 15 117.283 0.013 . 1 . . 32 . A 43 GLU N . 30708 1 307 . 1 . 1 44 44 LYS H H 1 7.700 0.006 . 1 . . 89 . A 44 LYS H . 30708 1 308 . 1 . 1 44 44 LYS HA H 1 4.143 0.003 . 1 . . 715 . A 44 LYS HA . 30708 1 309 . 1 . 1 44 44 LYS HB2 H 1 2.034 0.007 . 1 . . 714 . A 44 LYS HB2 . 30708 1 310 . 1 . 1 44 44 LYS HG2 H 1 1.653 0.002 . 2 . . 718 . A 44 LYS HG2 . 30708 1 311 . 1 . 1 44 44 LYS HG3 H 1 1.577 0.001 . 2 . . 720 . A 44 LYS HG3 . 30708 1 312 . 1 . 1 44 44 LYS HD2 H 1 1.753 0.004 . 1 . . 717 . A 44 LYS HD2 . 30708 1 313 . 1 . 1 44 44 LYS HE2 H 1 3.022 0.001 . 1 . . 722 . A 44 LYS HE2 . 30708 1 314 . 1 . 1 44 44 LYS CA C 13 58.845 0.087 . 1 . . 221 . A 44 LYS CA . 30708 1 315 . 1 . 1 44 44 LYS CB C 13 32.311 0.052 . 1 . . 220 . A 44 LYS CB . 30708 1 316 . 1 . 1 44 44 LYS CG C 13 25.182 0.002 . 1 . . 719 . A 44 LYS CG . 30708 1 317 . 1 . 1 44 44 LYS CD C 13 29.206 0.003 . 1 . . 716 . A 44 LYS CD . 30708 1 318 . 1 . 1 44 44 LYS CE C 13 42.148 0.005 . 1 . . 721 . A 44 LYS CE . 30708 1 319 . 1 . 1 44 44 LYS N N 15 120.319 0.027 . 1 . . 90 . A 44 LYS N . 30708 1 320 . 1 . 1 45 45 ALA H H 1 7.775 0.004 . 1 . . 75 . A 45 ALA H . 30708 1 321 . 1 . 1 45 45 ALA HA H 1 4.496 0.005 . 1 . . 407 . A 45 ALA HA . 30708 1 322 . 1 . 1 45 45 ALA HB1 H 1 1.428 0.006 . 1 . . 408 . A 45 ALA HB1 . 30708 1 323 . 1 . 1 45 45 ALA HB2 H 1 1.428 0.006 . 1 . . 408 . A 45 ALA HB2 . 30708 1 324 . 1 . 1 45 45 ALA HB3 H 1 1.428 0.006 . 1 . . 408 . A 45 ALA HB3 . 30708 1 325 . 1 . 1 45 45 ALA CA C 13 51.491 0.02 . 1 . . 182 . A 45 ALA CA . 30708 1 326 . 1 . 1 45 45 ALA CB C 13 18.798 0.035 . 1 . . 183 . A 45 ALA CB . 30708 1 327 . 1 . 1 45 45 ALA N N 15 119.493 0.019 . 1 . . 76 . A 45 ALA N . 30708 1 328 . 1 . 1 46 46 ASN H H 1 7.931 0.004 . 1 . . 17 . A 46 ASN H . 30708 1 329 . 1 . 1 46 46 ASN HA H 1 4.406 0.003 . 1 . . 409 . A 46 ASN HA . 30708 1 330 . 1 . 1 46 46 ASN HB2 H 1 3.168 0.002 . 2 . . 410 . A 46 ASN HB2 . 30708 1 331 . 1 . 1 46 46 ASN HB3 H 1 2.825 0.004 . 2 . . 411 . A 46 ASN HB3 . 30708 1 332 . 1 . 1 46 46 ASN CA C 13 54.513 0.048 . 1 . . 188 . A 46 ASN CA . 30708 1 333 . 1 . 1 46 46 ASN CB C 13 37.305 0.039 . 1 . . 187 . A 46 ASN CB . 30708 1 334 . 1 . 1 46 46 ASN N N 15 115.261 0.016 . 1 . . 18 . A 46 ASN N . 30708 1 335 . 1 . 1 47 47 LEU H H 1 8.421 0.006 . 1 . . 29 . A 47 LEU H . 30708 1 336 . 1 . 1 47 47 LEU HA H 1 4.872 0.002 . 1 . . 413 . A 47 LEU HA . 30708 1 337 . 1 . 1 47 47 LEU HB2 H 1 1.594 0.004 . 2 . . 414 . A 47 LEU HB2 . 30708 1 338 . 1 . 1 47 47 LEU HB3 H 1 1.487 0.006 . 2 . . 415 . A 47 LEU HB3 . 30708 1 339 . 1 . 1 47 47 LEU HG H 1 1.722 0.007 . 1 . . 417 . A 47 LEU HG . 30708 1 340 . 1 . 1 47 47 LEU HD11 H 1 0.908 0.003 . 2 . . 419 . A 47 LEU HD11 . 30708 1 341 . 1 . 1 47 47 LEU HD12 H 1 0.908 0.003 . 2 . . 419 . A 47 LEU HD12 . 30708 1 342 . 1 . 1 47 47 LEU HD13 H 1 0.908 0.003 . 2 . . 419 . A 47 LEU HD13 . 30708 1 343 . 1 . 1 47 47 LEU HD21 H 1 0.900 0.005 . 2 . . 421 . A 47 LEU HD21 . 30708 1 344 . 1 . 1 47 47 LEU HD22 H 1 0.900 0.005 . 2 . . 421 . A 47 LEU HD22 . 30708 1 345 . 1 . 1 47 47 LEU HD23 H 1 0.900 0.005 . 2 . . 421 . A 47 LEU HD23 . 30708 1 346 . 1 . 1 47 47 LEU CA C 13 53.012 0.004 . 1 . . 412 . A 47 LEU CA . 30708 1 347 . 1 . 1 47 47 LEU CB C 13 44.714 0.065 . 1 . . 269 . A 47 LEU CB . 30708 1 348 . 1 . 1 47 47 LEU CG C 13 26.616 0.006 . 1 . . 416 . A 47 LEU CG . 30708 1 349 . 1 . 1 47 47 LEU CD1 C 13 27.192 0.0 . 2 . . 418 . A 47 LEU CD1 . 30708 1 350 . 1 . 1 47 47 LEU CD2 C 13 25.452 0.049 . 2 . . 420 . A 47 LEU CD2 . 30708 1 351 . 1 . 1 47 47 LEU N N 15 117.098 0.048 . 1 . . 30 . A 47 LEU N . 30708 1 352 . 1 . 1 48 48 TYR H H 1 8.516 0.019 . 1 . . 135 . A 48 TYR H . 30708 1 353 . 1 . 1 48 48 TYR HA H 1 4.625 0.009 . 1 . . 802 . A 48 TYR HA . 30708 1 354 . 1 . 1 48 48 TYR HB2 H 1 3.095 0.012 . 2 . . 803 . A 48 TYR HB2 . 30708 1 355 . 1 . 1 48 48 TYR HB3 H 1 3.029 0.006 . 2 . . 804 . A 48 TYR HB3 . 30708 1 356 . 1 . 1 48 48 TYR HD1 H 1 7.243 . . 1 . . 1081 . A 48 TYR HD1 . 30708 1 357 . 1 . 1 48 48 TYR HD2 H 1 7.243 . . 1 . . 1081 . A 48 TYR HD2 . 30708 1 358 . 1 . 1 48 48 TYR HE1 H 1 7.159 0.009 . 1 . . 1082 . A 48 TYR HE1 . 30708 1 359 . 1 . 1 48 48 TYR HE2 H 1 7.159 0.009 . 1 . . 1082 . A 48 TYR HE2 . 30708 1 360 . 1 . 1 48 48 TYR CA C 13 57.620 0.035 . 1 . . 801 . A 48 TYR CA . 30708 1 361 . 1 . 1 48 48 TYR CB C 13 39.669 0.047 . 1 . . 239 . A 48 TYR CB . 30708 1 362 . 1 . 1 48 48 TYR N N 15 123.373 0.028 . 1 . . 136 . A 48 TYR N . 30708 1 363 . 1 . 1 49 49 LEU H H 1 7.889 0.006 . 1 . . 159 . A 49 LEU H . 30708 1 364 . 1 . 1 49 49 LEU HA H 1 5.565 0.001 . 1 . . 422 . A 49 LEU HA . 30708 1 365 . 1 . 1 49 49 LEU HB2 H 1 1.564 0.004 . 2 . . 423 . A 49 LEU HB2 . 30708 1 366 . 1 . 1 49 49 LEU HB3 H 1 1.158 0.006 . 2 . . 424 . A 49 LEU HB3 . 30708 1 367 . 1 . 1 49 49 LEU HG H 1 1.404 0.006 . 1 . . 426 . A 49 LEU HG . 30708 1 368 . 1 . 1 49 49 LEU HD11 H 1 0.663 0.007 . 2 . . 428 . A 49 LEU HD11 . 30708 1 369 . 1 . 1 49 49 LEU HD12 H 1 0.663 0.007 . 2 . . 428 . A 49 LEU HD12 . 30708 1 370 . 1 . 1 49 49 LEU HD13 H 1 0.663 0.007 . 2 . . 428 . A 49 LEU HD13 . 30708 1 371 . 1 . 1 49 49 LEU HD21 H 1 0.644 0.004 . 2 . . 430 . A 49 LEU HD21 . 30708 1 372 . 1 . 1 49 49 LEU HD22 H 1 0.644 0.004 . 2 . . 430 . A 49 LEU HD22 . 30708 1 373 . 1 . 1 49 49 LEU HD23 H 1 0.644 0.004 . 2 . . 430 . A 49 LEU HD23 . 30708 1 374 . 1 . 1 49 49 LEU CA C 13 53.506 0.041 . 1 . . 202 . A 49 LEU CA . 30708 1 375 . 1 . 1 49 49 LEU CB C 13 45.417 0.046 . 1 . . 201 . A 49 LEU CB . 30708 1 376 . 1 . 1 49 49 LEU CG C 13 27.153 0.0 . 1 . . 425 . A 49 LEU CG . 30708 1 377 . 1 . 1 49 49 LEU CD1 C 13 26.729 0.031 . 2 . . 427 . A 49 LEU CD1 . 30708 1 378 . 1 . 1 49 49 LEU CD2 C 13 25.384 0.017 . 2 . . 429 . A 49 LEU CD2 . 30708 1 379 . 1 . 1 49 49 LEU N N 15 127.264 0.023 . 1 . . 160 . A 49 LEU N . 30708 1 380 . 1 . 1 50 50 LEU H H 1 9.004 0.006 . 1 . . 169 . A 50 LEU H . 30708 1 381 . 1 . 1 50 50 LEU HA H 1 4.792 0.004 . 1 . . 806 . A 50 LEU HA . 30708 1 382 . 1 . 1 50 50 LEU HB2 H 1 1.546 0.004 . 1 . . 807 . A 50 LEU HB2 . 30708 1 383 . 1 . 1 50 50 LEU HG H 1 1.455 0.004 . 1 . . 809 . A 50 LEU HG . 30708 1 384 . 1 . 1 50 50 LEU HD11 H 1 0.892 0.004 . 2 . . 811 . A 50 LEU HD11 . 30708 1 385 . 1 . 1 50 50 LEU HD12 H 1 0.892 0.004 . 2 . . 811 . A 50 LEU HD12 . 30708 1 386 . 1 . 1 50 50 LEU HD13 H 1 0.892 0.004 . 2 . . 811 . A 50 LEU HD13 . 30708 1 387 . 1 . 1 50 50 LEU HD21 H 1 0.989 0.006 . 2 . . 813 . A 50 LEU HD21 . 30708 1 388 . 1 . 1 50 50 LEU HD22 H 1 0.989 0.006 . 2 . . 813 . A 50 LEU HD22 . 30708 1 389 . 1 . 1 50 50 LEU HD23 H 1 0.989 0.006 . 2 . . 813 . A 50 LEU HD23 . 30708 1 390 . 1 . 1 50 50 LEU CA C 13 53.529 0.0 . 1 . . 805 . A 50 LEU CA . 30708 1 391 . 1 . 1 50 50 LEU CB C 13 45.928 0.073 . 1 . . 179 . A 50 LEU CB . 30708 1 392 . 1 . 1 50 50 LEU CG C 13 27.049 0.012 . 1 . . 808 . A 50 LEU CG . 30708 1 393 . 1 . 1 50 50 LEU CD1 C 13 25.814 0.014 . 2 . . 810 . A 50 LEU CD1 . 30708 1 394 . 1 . 1 50 50 LEU CD2 C 13 24.158 0.015 . 2 . . 812 . A 50 LEU CD2 . 30708 1 395 . 1 . 1 50 50 LEU N N 15 126.882 0.017 . 1 . . 170 . A 50 LEU N . 30708 1 396 . 1 . 1 51 51 THR H H 1 8.297 0.007 . 1 . . 7 . A 51 THR H . 30708 1 397 . 1 . 1 51 51 THR HA H 1 4.871 0.004 . 1 . . 431 . A 51 THR HA . 30708 1 398 . 1 . 1 51 51 THR HB H 1 4.260 0.001 . 1 . . 432 . A 51 THR HB . 30708 1 399 . 1 . 1 51 51 THR HG21 H 1 1.174 0.004 . 1 . . 434 . A 51 THR HG1 . 30708 1 400 . 1 . 1 51 51 THR HG22 H 1 1.174 0.004 . 1 . . 434 . A 51 THR HG1 . 30708 1 401 . 1 . 1 51 51 THR HG23 H 1 1.174 0.004 . 1 . . 434 . A 51 THR HG1 . 30708 1 402 . 1 . 1 51 51 THR CA C 13 60.863 0.003 . 1 . . 263 . A 51 THR CA . 30708 1 403 . 1 . 1 51 51 THR CB C 13 69.724 0.038 . 1 . . 238 . A 51 THR CB . 30708 1 404 . 1 . 1 51 51 THR CG2 C 13 22.320 0.008 . 1 . . 433 . A 51 THR CG2 . 30708 1 405 . 1 . 1 51 51 THR N N 15 113.731 0.01 . 1 . . 8 . A 51 THR N . 30708 1 406 . 1 . 1 52 52 LEU H H 1 8.630 0.004 . 1 . . 149 . A 52 LEU H . 30708 1 407 . 1 . 1 52 52 LEU HA H 1 4.553 0.006 . 1 . . 435 . A 52 LEU HA . 30708 1 408 . 1 . 1 52 52 LEU HB2 H 1 1.694 0.007 . 2 . . 436 . A 52 LEU HB2 . 30708 1 409 . 1 . 1 52 52 LEU HB3 H 1 1.625 0.004 . 2 . . 437 . A 52 LEU HB3 . 30708 1 410 . 1 . 1 52 52 LEU HG H 1 1.612 0.006 . 1 . . 439 . A 52 LEU HG . 30708 1 411 . 1 . 1 52 52 LEU HD11 H 1 0.805 0.003 . 2 . . 441 . A 52 LEU HD11 . 30708 1 412 . 1 . 1 52 52 LEU HD12 H 1 0.805 0.003 . 2 . . 441 . A 52 LEU HD12 . 30708 1 413 . 1 . 1 52 52 LEU HD13 H 1 0.805 0.003 . 2 . . 441 . A 52 LEU HD13 . 30708 1 414 . 1 . 1 52 52 LEU HD21 H 1 0.799 0.003 . 2 . . 443 . A 52 LEU HD21 . 30708 1 415 . 1 . 1 52 52 LEU HD22 H 1 0.799 0.003 . 2 . . 443 . A 52 LEU HD22 . 30708 1 416 . 1 . 1 52 52 LEU HD23 H 1 0.799 0.003 . 2 . . 443 . A 52 LEU HD23 . 30708 1 417 . 1 . 1 52 52 LEU CA C 13 53.945 0.061 . 1 . . 287 . A 52 LEU CA . 30708 1 418 . 1 . 1 52 52 LEU CB C 13 44.045 0.044 . 1 . . 288 . A 52 LEU CB . 30708 1 419 . 1 . 1 52 52 LEU CG C 13 26.889 0.085 . 1 . . 438 . A 52 LEU CG . 30708 1 420 . 1 . 1 52 52 LEU CD1 C 13 25.645 0.071 . 2 . . 440 . A 52 LEU CD1 . 30708 1 421 . 1 . 1 52 52 LEU CD2 C 13 24.373 0.029 . 2 . . 442 . A 52 LEU CD2 . 30708 1 422 . 1 . 1 52 52 LEU N N 15 123.800 0.021 . 1 . . 150 . A 52 LEU N . 30708 1 423 . 1 . 1 53 53 GLU H H 1 8.507 0.019 . 1 . . 310 . A 53 GLU H . 30708 1 424 . 1 . 1 53 53 GLU HA H 1 4.514 0.01 . 1 . . 953 . A 53 GLU HA . 30708 1 425 . 1 . 1 53 53 GLU HB2 H 1 2.244 0.008 . 2 . . 951 . A 53 GLU HB2 . 30708 1 426 . 1 . 1 53 53 GLU HB3 H 1 1.961 0.007 . 2 . . 952 . A 53 GLU HB3 . 30708 1 427 . 1 . 1 53 53 GLU HG2 H 1 2.321 0.0 . 1 . . 955 . A 53 GLU HG2 . 30708 1 428 . 1 . 1 53 53 GLU CA C 13 56.101 0.055 . 1 . . 312 . A 53 GLU CA . 30708 1 429 . 1 . 1 53 53 GLU CB C 13 30.809 0.069 . 1 . . 950 . A 53 GLU CB . 30708 1 430 . 1 . 1 53 53 GLU CG C 13 36.863 0.013 . 1 . . 954 . A 53 GLU CG . 30708 1 431 . 1 . 1 53 53 GLU N N 15 120.901 0.033 . 1 . . 311 . A 53 GLU N . 30708 1 432 . 1 . 1 54 54 THR H H 1 8.194 0.013 . 1 . . 300 . A 54 THR H . 30708 1 433 . 1 . 1 54 54 THR HB H 1 4.130 0.004 . 1 . . 1009 . A 54 THR HB . 30708 1 434 . 1 . 1 54 54 THR CB C 13 68.673 0.076 . 1 . . 302 . A 54 THR CB . 30708 1 435 . 1 . 1 54 54 THR N N 15 112.869 0.047 . 1 . . 301 . A 54 THR N . 30708 1 436 . 1 . 1 55 55 ASP H H 1 8.126 0.02 . 1 . . 298 . A 55 ASP H . 30708 1 437 . 1 . 1 55 55 ASP HA H 1 4.653 0.002 . 1 . . 1017 . A 55 ASP HA . 30708 1 438 . 1 . 1 55 55 ASP HB2 H 1 2.740 0.001 . 2 . . 1015 . A 55 ASP HB2 . 30708 1 439 . 1 . 1 55 55 ASP HB3 H 1 2.692 0.003 . 2 . . 1016 . A 55 ASP HB3 . 30708 1 440 . 1 . 1 55 55 ASP CA C 13 53.950 0.025 . 1 . . 1013 . A 55 ASP CA . 30708 1 441 . 1 . 1 55 55 ASP CB C 13 41.638 0.045 . 1 . . 1014 . A 55 ASP CB . 30708 1 442 . 1 . 1 55 55 ASP N N 15 121.618 0.013 . 1 . . 299 . A 55 ASP N . 30708 1 443 . 1 . 1 56 56 ASP H H 1 8.412 0.007 . 1 . . 322 . A 56 ASP H . 30708 1 444 . 1 . 1 56 56 ASP HA H 1 4.343 0.003 . 1 . . 1012 . A 56 ASP HA . 30708 1 445 . 1 . 1 56 56 ASP HB2 H 1 2.759 0.004 . 2 . . 1010 . A 56 ASP HB2 . 30708 1 446 . 1 . 1 56 56 ASP HB3 H 1 2.740 0.005 . 2 . . 1011 . A 56 ASP HB3 . 30708 1 447 . 1 . 1 56 56 ASP CA C 13 56.636 0.044 . 1 . . 878 . A 56 ASP CA . 30708 1 448 . 1 . 1 56 56 ASP CB C 13 41.378 0.043 . 1 . . 877 . A 56 ASP CB . 30708 1 449 . 1 . 1 56 56 ASP N N 15 122.676 0.115 . 1 . . 323 . A 56 ASP N . 30708 1 450 . 1 . 1 57 57 LYS H H 1 8.425 0.01 . 1 . . 320 . A 57 LYS H . 30708 1 451 . 1 . 1 57 57 LYS HA H 1 4.234 0.003 . 1 . . 724 . A 57 LYS HA . 30708 1 452 . 1 . 1 57 57 LYS HB2 H 1 1.916 0.004 . 2 . . 726 . A 57 LYS HB2 . 30708 1 453 . 1 . 1 57 57 LYS HB3 H 1 1.894 0.001 . 2 . . 727 . A 57 LYS HB3 . 30708 1 454 . 1 . 1 57 57 LYS HG2 H 1 1.549 0.002 . 2 . . 728 . A 57 LYS HG2 . 30708 1 455 . 1 . 1 57 57 LYS HG3 H 1 1.493 0.008 . 2 . . 730 . A 57 LYS HG3 . 30708 1 456 . 1 . 1 57 57 LYS HD2 H 1 1.706 0.003 . 1 . . 732 . A 57 LYS HD2 . 30708 1 457 . 1 . 1 57 57 LYS HE2 H 1 3.043 0.0 . 1 . . 734 . A 57 LYS HE2 . 30708 1 458 . 1 . 1 57 57 LYS CA C 13 57.916 0.027 . 1 . . 723 . A 57 LYS CA . 30708 1 459 . 1 . 1 57 57 LYS CB C 13 32.169 0.001 . 1 . . 725 . A 57 LYS CB . 30708 1 460 . 1 . 1 57 57 LYS CG C 13 25.029 0.001 . 1 . . 729 . A 57 LYS CG . 30708 1 461 . 1 . 1 57 57 LYS CD C 13 28.750 0.002 . 1 . . 731 . A 57 LYS CD . 30708 1 462 . 1 . 1 57 57 LYS CE C 13 42.144 0.001 . 1 . . 733 . A 57 LYS CE . 30708 1 463 . 1 . 1 57 57 LYS N N 15 121.090 0.033 . 1 . . 321 . A 57 LYS N . 30708 1 464 . 1 . 1 58 58 LYS H H 1 8.125 0.006 . 1 . . 103 . A 58 LYS H . 30708 1 465 . 1 . 1 58 58 LYS HA H 1 4.333 0.003 . 1 . . 880 . A 58 LYS HA . 30708 1 466 . 1 . 1 58 58 LYS HB2 H 1 1.969 0.004 . 1 . . 882 . A 58 LYS HB2 . 30708 1 467 . 1 . 1 58 58 LYS HG2 H 1 1.502 0.002 . 2 . . 883 . A 58 LYS HG2 . 30708 1 468 . 1 . 1 58 58 LYS HG3 H 1 1.579 0.001 . 2 . . 884 . A 58 LYS HG3 . 30708 1 469 . 1 . 1 58 58 LYS HD2 H 1 1.781 0.0 . 1 . . 885 . A 58 LYS HD2 . 30708 1 470 . 1 . 1 58 58 LYS HE2 H 1 3.040 0.0 . 1 . . 886 . A 58 LYS HE2 . 30708 1 471 . 1 . 1 58 58 LYS CA C 13 57.860 0.067 . 1 . . 879 . A 58 LYS CA . 30708 1 472 . 1 . 1 58 58 LYS CB C 13 32.606 0.069 . 1 . . 881 . A 58 LYS CB . 30708 1 473 . 1 . 1 58 58 LYS N N 15 119.489 0.024 . 1 . . 104 . A 58 LYS N . 30708 1 474 . 1 . 1 59 59 ILE H H 1 8.052 0.01 . 1 . . 313 . A 59 ILE H . 30708 1 475 . 1 . 1 59 59 ILE HA H 1 3.690 0.005 . 1 . . 445 . A 59 ILE HA . 30708 1 476 . 1 . 1 59 59 ILE HB H 1 1.907 0.005 . 1 . . 447 . A 59 ILE HB . 30708 1 477 . 1 . 1 59 59 ILE HG12 H 1 1.714 0.01 . 2 . . 449 . A 59 ILE HG12 . 30708 1 478 . 1 . 1 59 59 ILE HG13 H 1 1.044 0.006 . 2 . . 450 . A 59 ILE HG13 . 30708 1 479 . 1 . 1 59 59 ILE HG21 H 1 0.809 0.002 . 1 . . 452 . A 59 ILE HG21 . 30708 1 480 . 1 . 1 59 59 ILE HG22 H 1 0.809 0.002 . 1 . . 452 . A 59 ILE HG22 . 30708 1 481 . 1 . 1 59 59 ILE HG23 H 1 0.809 0.002 . 1 . . 452 . A 59 ILE HG23 . 30708 1 482 . 1 . 1 59 59 ILE HD11 H 1 0.809 0.005 . 1 . . 454 . A 59 ILE HD11 . 30708 1 483 . 1 . 1 59 59 ILE HD12 H 1 0.809 0.005 . 1 . . 454 . A 59 ILE HD12 . 30708 1 484 . 1 . 1 59 59 ILE HD13 H 1 0.809 0.005 . 1 . . 454 . A 59 ILE HD13 . 30708 1 485 . 1 . 1 59 59 ILE CA C 13 64.684 0.036 . 1 . . 444 . A 59 ILE CA . 30708 1 486 . 1 . 1 59 59 ILE CB C 13 37.789 0.046 . 1 . . 446 . A 59 ILE CB . 30708 1 487 . 1 . 1 59 59 ILE CG1 C 13 29.632 0.038 . 1 . . 448 . A 59 ILE CG1 . 30708 1 488 . 1 . 1 59 59 ILE CG2 C 13 17.819 0.078 . 1 . . 451 . A 59 ILE CG2 . 30708 1 489 . 1 . 1 59 59 ILE CD1 C 13 13.548 0.061 . 1 . . 453 . A 59 ILE CD1 . 30708 1 490 . 1 . 1 59 59 ILE N N 15 119.425 0.015 . 1 . . 314 . A 59 ILE N . 30708 1 491 . 1 . 1 60 60 GLU H H 1 8.518 0.003 . 1 . . 315 . A 60 GLU H . 30708 1 492 . 1 . 1 60 60 GLU HA H 1 3.860 0.012 . 1 . . 1018 . A 60 GLU HA . 30708 1 493 . 1 . 1 60 60 GLU HB2 H 1 2.084 0.008 . 1 . . 1020 . A 60 GLU HB2 . 30708 1 494 . 1 . 1 60 60 GLU HG2 H 1 2.292 0.007 . 1 . . 1022 . A 60 GLU HG2 . 30708 1 495 . 1 . 1 60 60 GLU CA C 13 59.928 0.04 . 1 . . 319 . A 60 GLU CA . 30708 1 496 . 1 . 1 60 60 GLU CB C 13 29.241 0.056 . 1 . . 1019 . A 60 GLU CB . 30708 1 497 . 1 . 1 60 60 GLU CG C 13 36.184 0.018 . 1 . . 1021 . A 60 GLU CG . 30708 1 498 . 1 . 1 60 60 GLU N N 15 119.512 0.026 . 1 . . 316 . A 60 GLU N . 30708 1 499 . 1 . 1 61 61 ASP H H 1 7.908 0.006 . 1 . . 69 . A 61 ASP H . 30708 1 500 . 1 . 1 61 61 ASP HA H 1 4.387 0.003 . 1 . . 814 . A 61 ASP HA . 30708 1 501 . 1 . 1 61 61 ASP HB2 H 1 2.802 0.007 . 2 . . 815 . A 61 ASP HB2 . 30708 1 502 . 1 . 1 61 61 ASP HB3 H 1 2.682 0.002 . 2 . . 816 . A 61 ASP HB3 . 30708 1 503 . 1 . 1 61 61 ASP CA C 13 57.420 0.052 . 1 . . 222 . A 61 ASP CA . 30708 1 504 . 1 . 1 61 61 ASP CB C 13 40.610 0.08 . 1 . . 223 . A 61 ASP CB . 30708 1 505 . 1 . 1 61 61 ASP N N 15 118.163 0.016 . 1 . . 70 . A 61 ASP N . 30708 1 506 . 1 . 1 62 62 ILE H H 1 7.803 0.004 . 1 . . 77 . A 62 ILE H . 30708 1 507 . 1 . 1 62 62 ILE HA H 1 3.834 0.006 . 1 . . 456 . A 62 ILE HA . 30708 1 508 . 1 . 1 62 62 ILE HB H 1 1.943 0.006 . 1 . . 458 . A 62 ILE HB . 30708 1 509 . 1 . 1 62 62 ILE HG12 H 1 1.718 0.003 . 2 . . 460 . A 62 ILE HG12 . 30708 1 510 . 1 . 1 62 62 ILE HG13 H 1 1.212 0.004 . 2 . . 461 . A 62 ILE HG13 . 30708 1 511 . 1 . 1 62 62 ILE HG21 H 1 0.816 0.004 . 1 . . 463 . A 62 ILE HG21 . 30708 1 512 . 1 . 1 62 62 ILE HG22 H 1 0.816 0.004 . 1 . . 463 . A 62 ILE HG22 . 30708 1 513 . 1 . 1 62 62 ILE HG23 H 1 0.816 0.004 . 1 . . 463 . A 62 ILE HG23 . 30708 1 514 . 1 . 1 62 62 ILE HD11 H 1 0.847 0.007 . 1 . . 465 . A 62 ILE HD11 . 30708 1 515 . 1 . 1 62 62 ILE HD12 H 1 0.847 0.007 . 1 . . 465 . A 62 ILE HD12 . 30708 1 516 . 1 . 1 62 62 ILE HD13 H 1 0.847 0.007 . 1 . . 465 . A 62 ILE HD13 . 30708 1 517 . 1 . 1 62 62 ILE CA C 13 64.144 0.053 . 1 . . 455 . A 62 ILE CA . 30708 1 518 . 1 . 1 62 62 ILE CB C 13 37.978 0.03 . 1 . . 457 . A 62 ILE CB . 30708 1 519 . 1 . 1 62 62 ILE CG1 C 13 29.001 0.025 . 1 . . 459 . A 62 ILE CG1 . 30708 1 520 . 1 . 1 62 62 ILE CG2 C 13 17.063 0.041 . 1 . . 462 . A 62 ILE CG2 . 30708 1 521 . 1 . 1 62 62 ILE CD1 C 13 13.612 0.025 . 1 . . 464 . A 62 ILE CD1 . 30708 1 522 . 1 . 1 62 62 ILE N N 15 119.904 0.031 . 1 . . 78 . A 62 ILE N . 30708 1 523 . 1 . 1 63 63 LEU H H 1 8.089 0.009 . 1 . . 49 . A 63 LEU H . 30708 1 524 . 1 . 1 63 63 LEU HA H 1 3.924 0.005 . 1 . . 467 . A 63 LEU HA . 30708 1 525 . 1 . 1 63 63 LEU HB2 H 1 1.817 0.006 . 2 . . 468 . A 63 LEU HB2 . 30708 1 526 . 1 . 1 63 63 LEU HB3 H 1 1.290 0.005 . 2 . . 469 . A 63 LEU HB3 . 30708 1 527 . 1 . 1 63 63 LEU HG H 1 1.866 0.004 . 1 . . 471 . A 63 LEU HG . 30708 1 528 . 1 . 1 63 63 LEU HD11 H 1 0.684 0.007 . 2 . . 473 . A 63 LEU HD11 . 30708 1 529 . 1 . 1 63 63 LEU HD12 H 1 0.684 0.007 . 2 . . 473 . A 63 LEU HD12 . 30708 1 530 . 1 . 1 63 63 LEU HD13 H 1 0.684 0.007 . 2 . . 473 . A 63 LEU HD13 . 30708 1 531 . 1 . 1 63 63 LEU HD21 H 1 0.617 0.003 . 2 . . 475 . A 63 LEU HD21 . 30708 1 532 . 1 . 1 63 63 LEU HD22 H 1 0.617 0.003 . 2 . . 475 . A 63 LEU HD22 . 30708 1 533 . 1 . 1 63 63 LEU HD23 H 1 0.617 0.003 . 2 . . 475 . A 63 LEU HD23 . 30708 1 534 . 1 . 1 63 63 LEU CA C 13 57.485 0.036 . 1 . . 466 . A 63 LEU CA . 30708 1 535 . 1 . 1 63 63 LEU CB C 13 41.003 0.068 . 1 . . 251 . A 63 LEU CB . 30708 1 536 . 1 . 1 63 63 LEU CG C 13 26.736 0.023 . 1 . . 470 . A 63 LEU CG . 30708 1 537 . 1 . 1 63 63 LEU CD1 C 13 26.159 0.034 . 2 . . 472 . A 63 LEU CD1 . 30708 1 538 . 1 . 1 63 63 LEU CD2 C 13 22.113 0.029 . 2 . . 474 . A 63 LEU CD2 . 30708 1 539 . 1 . 1 63 63 LEU N N 15 117.765 0.01 . 1 . . 50 . A 63 LEU N . 30708 1 540 . 1 . 1 64 64 LYS H H 1 8.027 0.003 . 1 . . 35 . A 64 LYS H . 30708 1 541 . 1 . 1 64 64 LYS HA H 1 4.083 0.006 . 1 . . 887 . A 64 LYS HA . 30708 1 542 . 1 . 1 64 64 LYS HB2 H 1 1.907 0.012 . 1 . . 1075 . A 64 LYS HB2 . 30708 1 543 . 1 . 1 64 64 LYS HG2 H 1 1.491 0.011 . 2 . . 1076 . A 64 LYS HG2 . 30708 1 544 . 1 . 1 64 64 LYS HG3 H 1 1.602 0.001 . 2 . . 1078 . A 64 LYS HG3 . 30708 1 545 . 1 . 1 64 64 LYS CA C 13 59.042 0.045 . 1 . . 205 . A 64 LYS CA . 30708 1 546 . 1 . 1 64 64 LYS CB C 13 32.352 0.029 . 1 . . 1074 . A 64 LYS CB . 30708 1 547 . 1 . 1 64 64 LYS CG C 13 25.131 0.001 . 1 . . 1077 . A 64 LYS CG . 30708 1 548 . 1 . 1 64 64 LYS N N 15 116.636 0.013 . 1 . . 36 . A 64 LYS N . 30708 1 549 . 1 . 1 65 65 SER H H 1 7.588 0.003 . 1 . . 9 . A 65 SER H . 30708 1 550 . 1 . 1 65 65 SER HA H 1 4.524 0.001 . 1 . . 476 . A 65 SER HA . 30708 1 551 . 1 . 1 65 65 SER HB2 H 1 4.037 0.011 . 2 . . 477 . A 65 SER HB2 . 30708 1 552 . 1 . 1 65 65 SER HB3 H 1 3.989 0.005 . 2 . . 478 . A 65 SER HB3 . 30708 1 553 . 1 . 1 65 65 SER CA C 13 59.017 0.053 . 1 . . 264 . A 65 SER CA . 30708 1 554 . 1 . 1 65 65 SER CB C 13 64.287 0.035 . 1 . . 265 . A 65 SER CB . 30708 1 555 . 1 . 1 65 65 SER N N 15 113.035 0.019 . 1 . . 10 . A 65 SER N . 30708 1 556 . 1 . 1 66 66 LEU H H 1 7.259 0.004 . 1 . . 101 . A 66 LEU H . 30708 1 557 . 1 . 1 66 66 LEU HA H 1 4.562 0.005 . 1 . . 479 . A 66 LEU HA . 30708 1 558 . 1 . 1 66 66 LEU HB2 H 1 1.830 0.005 . 2 . . 480 . A 66 LEU HB2 . 30708 1 559 . 1 . 1 66 66 LEU HB3 H 1 1.299 0.004 . 2 . . 481 . A 66 LEU HB3 . 30708 1 560 . 1 . 1 66 66 LEU HG H 1 1.969 0.003 . 1 . . 483 . A 66 LEU HG . 30708 1 561 . 1 . 1 66 66 LEU HD11 H 1 0.796 0.007 . 2 . . 485 . A 66 LEU HD11 . 30708 1 562 . 1 . 1 66 66 LEU HD12 H 1 0.796 0.007 . 2 . . 485 . A 66 LEU HD12 . 30708 1 563 . 1 . 1 66 66 LEU HD13 H 1 0.796 0.007 . 2 . . 485 . A 66 LEU HD13 . 30708 1 564 . 1 . 1 66 66 LEU HD21 H 1 0.795 0.003 . 2 . . 487 . A 66 LEU HD21 . 30708 1 565 . 1 . 1 66 66 LEU HD22 H 1 0.795 0.003 . 2 . . 487 . A 66 LEU HD22 . 30708 1 566 . 1 . 1 66 66 LEU HD23 H 1 0.795 0.003 . 2 . . 487 . A 66 LEU HD23 . 30708 1 567 . 1 . 1 66 66 LEU CA C 13 54.282 0.062 . 1 . . 277 . A 66 LEU CA . 30708 1 568 . 1 . 1 66 66 LEU CB C 13 43.619 0.071 . 1 . . 278 . A 66 LEU CB . 30708 1 569 . 1 . 1 66 66 LEU CG C 13 26.085 0.017 . 1 . . 482 . A 66 LEU CG . 30708 1 570 . 1 . 1 66 66 LEU CD1 C 13 22.903 0.031 . 2 . . 484 . A 66 LEU CD1 . 30708 1 571 . 1 . 1 66 66 LEU CD2 C 13 26.844 0.026 . 2 . . 486 . A 66 LEU CD2 . 30708 1 572 . 1 . 1 66 66 LEU N N 15 121.456 0.018 . 1 . . 102 . A 66 LEU N . 30708 1 573 . 1 . 1 67 67 GLY H H 1 7.942 0.007 . 1 . . 304 . A 67 GLY H . 30708 1 574 . 1 . 1 67 67 GLY HA2 H 1 4.399 0.002 . 2 . . 488 . A 67 GLY HA2 . 30708 1 575 . 1 . 1 67 67 GLY HA3 H 1 3.877 0.003 . 2 . . 489 . A 67 GLY HA3 . 30708 1 576 . 1 . 1 67 67 GLY CA C 13 44.265 0.04 . 1 . . 306 . A 67 GLY CA . 30708 1 577 . 1 . 1 67 67 GLY N N 15 108.173 0.021 . 1 . . 305 . A 67 GLY N . 30708 1 578 . 1 . 1 68 68 PRO HA H 1 4.742 0.003 . 1 . . 1058 . A 68 PRO HA . 30708 1 579 . 1 . 1 68 68 PRO HB2 H 1 2.435 0.004 . 2 . . 1052 . A 68 PRO HB2 . 30708 1 580 . 1 . 1 68 68 PRO HB3 H 1 1.976 0.002 . 2 . . 1054 . A 68 PRO HB3 . 30708 1 581 . 1 . 1 68 68 PRO HG2 H 1 2.142 0.003 . 1 . . 1056 . A 68 PRO HG2 . 30708 1 582 . 1 . 1 68 68 PRO HD2 H 1 3.717 0.002 . 1 . . 1051 . A 68 PRO HD2 . 30708 1 583 . 1 . 1 68 68 PRO CA C 13 61.780 0.007 . 1 . . 1057 . A 68 PRO CA . 30708 1 584 . 1 . 1 68 68 PRO CB C 13 31.068 0.038 . 1 . . 1053 . A 68 PRO CB . 30708 1 585 . 1 . 1 68 68 PRO CG C 13 27.445 0.022 . 1 . . 1055 . A 68 PRO CG . 30708 1 586 . 1 . 1 68 68 PRO CD C 13 49.881 0.031 . 1 . . 1050 . A 68 PRO CD . 30708 1 587 . 1 . 1 69 69 PRO HA H 1 4.734 0.003 . 1 . . 655 . A 69 PRO HA . 30708 1 588 . 1 . 1 69 69 PRO HB2 H 1 2.351 0.005 . 2 . . 656 . A 69 PRO HB2 . 30708 1 589 . 1 . 1 69 69 PRO HB3 H 1 2.248 0.004 . 2 . . 658 . A 69 PRO HB3 . 30708 1 590 . 1 . 1 69 69 PRO HG2 H 1 1.997 0.005 . 1 . . 660 . A 69 PRO HG2 . 30708 1 591 . 1 . 1 69 69 PRO HD2 H 1 3.558 0.003 . 1 . . 662 . A 69 PRO HD2 . 30708 1 592 . 1 . 1 69 69 PRO CA C 13 63.183 0.073 . 1 . . 654 . A 69 PRO CA . 30708 1 593 . 1 . 1 69 69 PRO CB C 13 33.472 0.019 . 1 . . 657 . A 69 PRO CB . 30708 1 594 . 1 . 1 69 69 PRO CG C 13 24.759 0.025 . 1 . . 659 . A 69 PRO CG . 30708 1 595 . 1 . 1 69 69 PRO CD C 13 50.079 0.019 . 1 . . 661 . A 69 PRO CD . 30708 1 596 . 1 . 1 70 70 VAL H H 1 8.273 0.005 . 1 . . 147 . A 70 VAL H . 30708 1 597 . 1 . 1 70 70 VAL HA H 1 4.579 0.004 . 1 . . 491 . A 70 VAL HA . 30708 1 598 . 1 . 1 70 70 VAL HB H 1 2.217 0.002 . 1 . . 493 . A 70 VAL HB . 30708 1 599 . 1 . 1 70 70 VAL HG11 H 1 0.967 0.005 . 2 . . 495 . A 70 VAL HG11 . 30708 1 600 . 1 . 1 70 70 VAL HG12 H 1 0.967 0.005 . 2 . . 495 . A 70 VAL HG12 . 30708 1 601 . 1 . 1 70 70 VAL HG13 H 1 0.967 0.005 . 2 . . 495 . A 70 VAL HG13 . 30708 1 602 . 1 . 1 70 70 VAL HG21 H 1 0.788 0.002 . 2 . . 497 . A 70 VAL HG21 . 30708 1 603 . 1 . 1 70 70 VAL HG22 H 1 0.788 0.002 . 2 . . 497 . A 70 VAL HG22 . 30708 1 604 . 1 . 1 70 70 VAL HG23 H 1 0.788 0.002 . 2 . . 497 . A 70 VAL HG23 . 30708 1 605 . 1 . 1 70 70 VAL CA C 13 62.241 0.052 . 1 . . 490 . A 70 VAL CA . 30708 1 606 . 1 . 1 70 70 VAL CB C 13 33.312 0.013 . 1 . . 492 . A 70 VAL CB . 30708 1 607 . 1 . 1 70 70 VAL CG1 C 13 22.393 0.022 . 2 . . 494 . A 70 VAL CG1 . 30708 1 608 . 1 . 1 70 70 VAL CG2 C 13 21.142 0.021 . 2 . . 496 . A 70 VAL CG2 . 30708 1 609 . 1 . 1 70 70 VAL N N 15 123.959 0.027 . 1 . . 148 . A 70 VAL N . 30708 1 610 . 1 . 1 71 71 LYS H H 1 7.937 0.004 . 1 . . 145 . A 71 LYS H . 30708 1 611 . 1 . 1 71 71 LYS HA H 1 4.845 0.003 . 1 . . 498 . A 71 LYS HA . 30708 1 612 . 1 . 1 71 71 LYS HB2 H 1 2.005 0.003 . 2 . . 499 . A 71 LYS HB2 . 30708 1 613 . 1 . 1 71 71 LYS HB3 H 1 1.849 0.003 . 2 . . 500 . A 71 LYS HB3 . 30708 1 614 . 1 . 1 71 71 LYS HG2 H 1 1.598 0.006 . 2 . . 502 . A 71 LYS HG2 . 30708 1 615 . 1 . 1 71 71 LYS HG3 H 1 1.495 0.003 . 2 . . 503 . A 71 LYS HG3 . 30708 1 616 . 1 . 1 71 71 LYS HD2 H 1 1.646 0.01 . 1 . . 505 . A 71 LYS HD2 . 30708 1 617 . 1 . 1 71 71 LYS HE2 H 1 2.858 0.002 . 2 . . 507 . A 71 LYS HE2 . 30708 1 618 . 1 . 1 71 71 LYS HE3 H 1 2.809 0.002 . 2 . . 508 . A 71 LYS HE3 . 30708 1 619 . 1 . 1 71 71 LYS CA C 13 55.821 0.025 . 1 . . 261 . A 71 LYS CA . 30708 1 620 . 1 . 1 71 71 LYS CB C 13 35.762 0.026 . 1 . . 260 . A 71 LYS CB . 30708 1 621 . 1 . 1 71 71 LYS CG C 13 24.884 0.003 . 1 . . 501 . A 71 LYS CG . 30708 1 622 . 1 . 1 71 71 LYS CD C 13 29.849 0.0 . 1 . . 504 . A 71 LYS CD . 30708 1 623 . 1 . 1 71 71 LYS CE C 13 42.027 0.007 . 1 . . 506 . A 71 LYS CE . 30708 1 624 . 1 . 1 71 71 LYS N N 15 123.472 0.039 . 1 . . 146 . A 71 LYS N . 30708 1 625 . 1 . 1 72 72 ILE H H 1 8.086 0.005 . 1 . . 109 . A 72 ILE H . 30708 1 626 . 1 . 1 72 72 ILE HA H 1 5.303 0.006 . 1 . . 509 . A 72 ILE HA . 30708 1 627 . 1 . 1 72 72 ILE HB H 1 1.787 0.004 . 1 . . 510 . A 72 ILE HB . 30708 1 628 . 1 . 1 72 72 ILE HG12 H 1 1.580 0.003 . 2 . . 512 . A 72 ILE HG12 . 30708 1 629 . 1 . 1 72 72 ILE HG13 H 1 0.866 0.003 . 2 . . 513 . A 72 ILE HG13 . 30708 1 630 . 1 . 1 72 72 ILE HG21 H 1 0.672 0.004 . 1 . . 515 . A 72 ILE HG21 . 30708 1 631 . 1 . 1 72 72 ILE HG22 H 1 0.672 0.004 . 1 . . 515 . A 72 ILE HG22 . 30708 1 632 . 1 . 1 72 72 ILE HG23 H 1 0.672 0.004 . 1 . . 515 . A 72 ILE HG23 . 30708 1 633 . 1 . 1 72 72 ILE HD11 H 1 0.660 0.004 . 1 . . 517 . A 72 ILE HD11 . 30708 1 634 . 1 . 1 72 72 ILE HD12 H 1 0.660 0.004 . 1 . . 517 . A 72 ILE HD12 . 30708 1 635 . 1 . 1 72 72 ILE HD13 H 1 0.660 0.004 . 1 . . 517 . A 72 ILE HD13 . 30708 1 636 . 1 . 1 72 72 ILE CA C 13 60.330 0.045 . 1 . . 250 . A 72 ILE CA . 30708 1 637 . 1 . 1 72 72 ILE CB C 13 41.320 0.096 . 1 . . 249 . A 72 ILE CB . 30708 1 638 . 1 . 1 72 72 ILE CG1 C 13 27.944 0.043 . 1 . . 511 . A 72 ILE CG1 . 30708 1 639 . 1 . 1 72 72 ILE CG2 C 13 18.170 0.049 . 1 . . 514 . A 72 ILE CG2 . 30708 1 640 . 1 . 1 72 72 ILE CD1 C 13 14.736 0.06 . 1 . . 516 . A 72 ILE CD1 . 30708 1 641 . 1 . 1 72 72 ILE N N 15 120.278 0.022 . 1 . . 110 . A 72 ILE N . 30708 1 642 . 1 . 1 73 73 LEU H H 1 8.611 0.007 . 1 . . 175 . A 73 LEU H . 30708 1 643 . 1 . 1 73 73 LEU HA H 1 4.723 0.007 . 1 . . 817 . A 73 LEU HA . 30708 1 644 . 1 . 1 73 73 LEU HB2 H 1 1.026 0.002 . 1 . . 818 . A 73 LEU HB2 . 30708 1 645 . 1 . 1 73 73 LEU HG H 1 1.029 0.001 . 1 . . 820 . A 73 LEU HG . 30708 1 646 . 1 . 1 73 73 LEU HD11 H 1 0.566 0.008 . 2 . . 822 . A 73 LEU HD11 . 30708 1 647 . 1 . 1 73 73 LEU HD12 H 1 0.566 0.008 . 2 . . 822 . A 73 LEU HD12 . 30708 1 648 . 1 . 1 73 73 LEU HD13 H 1 0.566 0.008 . 2 . . 822 . A 73 LEU HD13 . 30708 1 649 . 1 . 1 73 73 LEU HD21 H 1 0.526 0.003 . 2 . . 824 . A 73 LEU HD21 . 30708 1 650 . 1 . 1 73 73 LEU HD22 H 1 0.526 0.003 . 2 . . 824 . A 73 LEU HD22 . 30708 1 651 . 1 . 1 73 73 LEU HD23 H 1 0.526 0.003 . 2 . . 824 . A 73 LEU HD23 . 30708 1 652 . 1 . 1 73 73 LEU CA C 13 52.758 0.016 . 1 . . 177 . A 73 LEU CA . 30708 1 653 . 1 . 1 73 73 LEU CB C 13 42.290 0.077 . 1 . . 178 . A 73 LEU CB . 30708 1 654 . 1 . 1 73 73 LEU CG C 13 27.264 0.019 . 1 . . 819 . A 73 LEU CG . 30708 1 655 . 1 . 1 73 73 LEU CD1 C 13 26.460 0.051 . 2 . . 821 . A 73 LEU CD1 . 30708 1 656 . 1 . 1 73 73 LEU CD2 C 13 22.287 0.029 . 2 . . 823 . A 73 LEU CD2 . 30708 1 657 . 1 . 1 73 73 LEU N N 15 131.596 0.047 . 1 . . 176 . A 73 LEU N . 30708 1 658 . 1 . 1 74 74 VAL H H 1 9.267 0.008 . 1 . . 1 . A 74 VAL H . 30708 1 659 . 1 . 1 74 74 VAL HA H 1 4.894 0.004 . 1 . . 518 . A 74 VAL HA . 30708 1 660 . 1 . 1 74 74 VAL HB H 1 1.978 0.003 . 1 . . 519 . A 74 VAL HB . 30708 1 661 . 1 . 1 74 74 VAL HG11 H 1 0.731 0.012 . 2 . . 521 . A 74 VAL HG11 . 30708 1 662 . 1 . 1 74 74 VAL HG12 H 1 0.731 0.012 . 2 . . 521 . A 74 VAL HG12 . 30708 1 663 . 1 . 1 74 74 VAL HG13 H 1 0.731 0.012 . 2 . . 521 . A 74 VAL HG13 . 30708 1 664 . 1 . 1 74 74 VAL HG21 H 1 0.715 0.005 . 2 . . 523 . A 74 VAL HG21 . 30708 1 665 . 1 . 1 74 74 VAL HG22 H 1 0.715 0.005 . 2 . . 523 . A 74 VAL HG22 . 30708 1 666 . 1 . 1 74 74 VAL HG23 H 1 0.715 0.005 . 2 . . 523 . A 74 VAL HG23 . 30708 1 667 . 1 . 1 74 74 VAL CA C 13 60.204 0.049 . 1 . . 244 . A 74 VAL CA . 30708 1 668 . 1 . 1 74 74 VAL CB C 13 32.977 0.03 . 1 . . 243 . A 74 VAL CB . 30708 1 669 . 1 . 1 74 74 VAL CG1 C 13 21.372 0.021 . 2 . . 520 . A 74 VAL CG1 . 30708 1 670 . 1 . 1 74 74 VAL CG2 C 13 21.133 0.001 . 2 . . 522 . A 74 VAL CG2 . 30708 1 671 . 1 . 1 74 74 VAL N N 15 126.648 0.021 . 1 . . 2 . A 74 VAL N . 30708 1 672 . 1 . 1 75 75 LEU H H 1 9.056 0.006 . 1 . . 165 . A 75 LEU H . 30708 1 673 . 1 . 1 75 75 LEU HA H 1 5.268 0.003 . 1 . . 524 . A 75 LEU HA . 30708 1 674 . 1 . 1 75 75 LEU HB2 H 1 1.883 0.006 . 2 . . 525 . A 75 LEU HB2 . 30708 1 675 . 1 . 1 75 75 LEU HB3 H 1 1.108 0.005 . 2 . . 526 . A 75 LEU HB3 . 30708 1 676 . 1 . 1 75 75 LEU HG H 1 1.555 0.005 . 1 . . 528 . A 75 LEU HG . 30708 1 677 . 1 . 1 75 75 LEU HD11 H 1 0.869 0.004 . 2 . . 530 . A 75 LEU HD11 . 30708 1 678 . 1 . 1 75 75 LEU HD12 H 1 0.869 0.004 . 2 . . 530 . A 75 LEU HD12 . 30708 1 679 . 1 . 1 75 75 LEU HD13 H 1 0.869 0.004 . 2 . . 530 . A 75 LEU HD13 . 30708 1 680 . 1 . 1 75 75 LEU HD21 H 1 0.922 0.004 . 2 . . 532 . A 75 LEU HD21 . 30708 1 681 . 1 . 1 75 75 LEU HD22 H 1 0.922 0.004 . 2 . . 532 . A 75 LEU HD22 . 30708 1 682 . 1 . 1 75 75 LEU HD23 H 1 0.922 0.004 . 2 . . 532 . A 75 LEU HD23 . 30708 1 683 . 1 . 1 75 75 LEU CA C 13 52.330 0.043 . 1 . . 197 . A 75 LEU CA . 30708 1 684 . 1 . 1 75 75 LEU CB C 13 43.321 0.046 . 1 . . 196 . A 75 LEU CB . 30708 1 685 . 1 . 1 75 75 LEU CG C 13 26.713 0.018 . 1 . . 527 . A 75 LEU CG . 30708 1 686 . 1 . 1 75 75 LEU CD1 C 13 26.542 0.043 . 2 . . 529 . A 75 LEU CD1 . 30708 1 687 . 1 . 1 75 75 LEU CD2 C 13 24.375 0.022 . 2 . . 531 . A 75 LEU CD2 . 30708 1 688 . 1 . 1 75 75 LEU N N 15 125.998 0.016 . 1 . . 166 . A 75 LEU N . 30708 1 689 . 1 . 1 76 76 LEU H H 1 8.667 0.005 . 1 . . 125 . A 76 LEU H . 30708 1 690 . 1 . 1 76 76 LEU HA H 1 5.390 0.002 . 1 . . 825 . A 76 LEU HA . 30708 1 691 . 1 . 1 76 76 LEU HB2 H 1 1.696 0.005 . 1 . . 827 . A 76 LEU HB2 . 30708 1 692 . 1 . 1 76 76 LEU HG H 1 1.537 0.009 . 1 . . 829 . A 76 LEU HG . 30708 1 693 . 1 . 1 76 76 LEU HD11 H 1 0.689 0.006 . 2 . . 831 . A 76 LEU HD11 . 30708 1 694 . 1 . 1 76 76 LEU HD12 H 1 0.689 0.006 . 2 . . 831 . A 76 LEU HD12 . 30708 1 695 . 1 . 1 76 76 LEU HD13 H 1 0.689 0.006 . 2 . . 831 . A 76 LEU HD13 . 30708 1 696 . 1 . 1 76 76 LEU HD21 H 1 0.743 0.006 . 2 . . 833 . A 76 LEU HD21 . 30708 1 697 . 1 . 1 76 76 LEU HD22 H 1 0.743 0.006 . 2 . . 833 . A 76 LEU HD22 . 30708 1 698 . 1 . 1 76 76 LEU HD23 H 1 0.743 0.006 . 2 . . 833 . A 76 LEU HD23 . 30708 1 699 . 1 . 1 76 76 LEU CA C 13 52.659 0.034 . 1 . . 262 . A 76 LEU CA . 30708 1 700 . 1 . 1 76 76 LEU CB C 13 44.594 0.06 . 1 . . 826 . A 76 LEU CB . 30708 1 701 . 1 . 1 76 76 LEU CG C 13 26.598 0.011 . 1 . . 828 . A 76 LEU CG . 30708 1 702 . 1 . 1 76 76 LEU CD1 C 13 26.934 0.054 . 2 . . 830 . A 76 LEU CD1 . 30708 1 703 . 1 . 1 76 76 LEU CD2 C 13 25.324 0.043 . 2 . . 832 . A 76 LEU CD2 . 30708 1 704 . 1 . 1 76 76 LEU N N 15 121.740 0.016 . 1 . . 126 . A 76 LEU N . 30708 1 705 . 1 . 1 77 77 GLU H H 1 8.669 0.006 . 1 . . 153 . A 77 GLU H . 30708 1 706 . 1 . 1 77 77 GLU HA H 1 4.473 0.003 . 1 . . 948 . A 77 GLU HA . 30708 1 707 . 1 . 1 77 77 GLU HB2 H 1 2.049 0.006 . 1 . . 949 . A 77 GLU HB2 . 30708 1 708 . 1 . 1 77 77 GLU HG2 H 1 2.231 0.007 . 2 . . 944 . A 77 GLU HG2 . 30708 1 709 . 1 . 1 77 77 GLU HG3 H 1 2.370 0.004 . 2 . . 946 . A 77 GLU HG3 . 30708 1 710 . 1 . 1 77 77 GLU CA C 13 57.134 0.03 . 1 . . 947 . A 77 GLU CA . 30708 1 711 . 1 . 1 77 77 GLU CB C 13 30.409 0.041 . 1 . . 200 . A 77 GLU CB . 30708 1 712 . 1 . 1 77 77 GLU CG C 13 36.053 0.036 . 1 . . 945 . A 77 GLU CG . 30708 1 713 . 1 . 1 77 77 GLU N N 15 125.207 0.036 . 1 . . 154 . A 77 GLU N . 30708 1 714 . 1 . 1 78 78 ASP H H 1 8.090 0.006 . 1 . . 141 . A 78 ASP H . 30708 1 715 . 1 . 1 78 78 ASP HA H 1 4.665 0.003 . 1 . . 533 . A 78 ASP HA . 30708 1 716 . 1 . 1 78 78 ASP HB2 H 1 3.006 0.006 . 2 . . 535 . A 78 ASP HB2 . 30708 1 717 . 1 . 1 78 78 ASP HB3 H 1 2.208 0.005 . 2 . . 536 . A 78 ASP HB3 . 30708 1 718 . 1 . 1 78 78 ASP CA C 13 53.965 0.083 . 1 . . 212 . A 78 ASP CA . 30708 1 719 . 1 . 1 78 78 ASP CB C 13 40.155 0.068 . 1 . . 534 . A 78 ASP CB . 30708 1 720 . 1 . 1 78 78 ASP N N 15 123.039 0.025 . 1 . . 142 . A 78 ASP N . 30708 1 721 . 1 . 1 79 79 THR H H 1 7.999 0.005 . 1 . . 39 . A 79 THR H . 30708 1 722 . 1 . 1 79 79 THR HA H 1 4.782 0.003 . 1 . . 834 . A 79 THR HA . 30708 1 723 . 1 . 1 79 79 THR HB H 1 4.508 0.003 . 1 . . 835 . A 79 THR HB . 30708 1 724 . 1 . 1 79 79 THR HG21 H 1 1.221 0.002 . 1 . . 837 . A 79 THR HG1 . 30708 1 725 . 1 . 1 79 79 THR HG22 H 1 1.221 0.002 . 1 . . 837 . A 79 THR HG1 . 30708 1 726 . 1 . 1 79 79 THR HG23 H 1 1.221 0.002 . 1 . . 837 . A 79 THR HG1 . 30708 1 727 . 1 . 1 79 79 THR CA C 13 60.215 0.001 . 1 . . 270 . A 79 THR CA . 30708 1 728 . 1 . 1 79 79 THR CB C 13 71.209 0.04 . 1 . . 271 . A 79 THR CB . 30708 1 729 . 1 . 1 79 79 THR CG2 C 13 20.971 0.004 . 1 . . 836 . A 79 THR CG2 . 30708 1 730 . 1 . 1 79 79 THR N N 15 117.250 0.028 . 1 . . 40 . A 79 THR N . 30708 1 731 . 1 . 1 80 80 LYS H H 1 7.644 0.012 . 1 . . 326 . A 80 LYS H . 30708 1 732 . 1 . 1 80 80 LYS HA H 1 4.230 0.004 . 1 . . 1030 . A 80 LYS HA . 30708 1 733 . 1 . 1 80 80 LYS HB2 H 1 1.995 0.0 . 2 . . 1027 . A 80 LYS HB2 . 30708 1 734 . 1 . 1 80 80 LYS HB3 H 1 1.931 0.005 . 2 . . 1029 . A 80 LYS HB3 . 30708 1 735 . 1 . 1 80 80 LYS HG2 H 1 1.540 0.003 . 1 . . 1034 . A 80 LYS HG2 . 30708 1 736 . 1 . 1 80 80 LYS HD2 H 1 1.765 0.001 . 1 . . 1032 . A 80 LYS HD2 . 30708 1 737 . 1 . 1 80 80 LYS HE2 H 1 3.074 0.001 . 1 . . 1036 . A 80 LYS HE2 . 30708 1 738 . 1 . 1 80 80 LYS CA C 13 59.312 0.039 . 1 . . 1026 . A 80 LYS CA . 30708 1 739 . 1 . 1 80 80 LYS CB C 13 32.223 0.027 . 1 . . 1028 . A 80 LYS CB . 30708 1 740 . 1 . 1 80 80 LYS CG C 13 24.490 0.001 . 1 . . 1033 . A 80 LYS CG . 30708 1 741 . 1 . 1 80 80 LYS CD C 13 29.247 0.001 . 1 . . 1031 . A 80 LYS CD . 30708 1 742 . 1 . 1 80 80 LYS CE C 13 42.057 0.002 . 1 . . 1035 . A 80 LYS CE . 30708 1 743 . 1 . 1 80 80 LYS N N 15 120.963 0.052 . 1 . . 327 . A 80 LYS N . 30708 1 744 . 1 . 1 81 81 ASP H H 1 8.516 0.008 . 1 . . 33 . A 81 ASP H . 30708 1 745 . 1 . 1 81 81 ASP HA H 1 4.789 0.004 . 1 . . 1023 . A 81 ASP HA . 30708 1 746 . 1 . 1 81 81 ASP HB2 H 1 2.964 0.007 . 2 . . 1024 . A 81 ASP HB2 . 30708 1 747 . 1 . 1 81 81 ASP HB3 H 1 2.879 0.004 . 2 . . 1025 . A 81 ASP HB3 . 30708 1 748 . 1 . 1 81 81 ASP CA C 13 55.621 0.056 . 1 . . 236 . A 81 ASP CA . 30708 1 749 . 1 . 1 81 81 ASP CB C 13 40.684 0.059 . 1 . . 235 . A 81 ASP CB . 30708 1 750 . 1 . 1 81 81 ASP N N 15 117.516 0.016 . 1 . . 34 . A 81 ASP N . 30708 1 751 . 1 . 1 82 82 ALA H H 1 7.976 0.003 . 1 . . 143 . A 82 ALA H . 30708 1 752 . 1 . 1 82 82 ALA HA H 1 3.651 0.006 . 1 . . 537 . A 82 ALA HA . 30708 1 753 . 1 . 1 82 82 ALA HB1 H 1 1.816 0.003 . 1 . . 538 . A 82 ALA HB1 . 30708 1 754 . 1 . 1 82 82 ALA HB2 H 1 1.816 0.003 . 1 . . 538 . A 82 ALA HB2 . 30708 1 755 . 1 . 1 82 82 ALA HB3 H 1 1.816 0.003 . 1 . . 538 . A 82 ALA HB3 . 30708 1 756 . 1 . 1 82 82 ALA CA C 13 55.822 0.153 . 1 . . 286 . A 82 ALA CA . 30708 1 757 . 1 . 1 82 82 ALA CB C 13 19.344 0.051 . 1 . . 209 . A 82 ALA CB . 30708 1 758 . 1 . 1 82 82 ALA N N 15 122.818 0.018 . 1 . . 144 . A 82 ALA N . 30708 1 759 . 1 . 1 83 83 ASP H H 1 8.345 0.005 . 1 . . 23 . A 83 ASP H . 30708 1 760 . 1 . 1 83 83 ASP HA H 1 4.360 0.004 . 1 . . 539 . A 83 ASP HA . 30708 1 761 . 1 . 1 83 83 ASP HB2 H 1 2.682 0.01 . 2 . . 540 . A 83 ASP HB2 . 30708 1 762 . 1 . 1 83 83 ASP HB3 H 1 2.617 0.002 . 2 . . 541 . A 83 ASP HB3 . 30708 1 763 . 1 . 1 83 83 ASP CA C 13 57.731 0.065 . 1 . . 227 . A 83 ASP CA . 30708 1 764 . 1 . 1 83 83 ASP CB C 13 40.092 0.063 . 1 . . 226 . A 83 ASP CB . 30708 1 765 . 1 . 1 83 83 ASP N N 15 116.034 0.02 . 1 . . 24 . A 83 ASP N . 30708 1 766 . 1 . 1 84 84 LYS H H 1 7.606 0.007 . 1 . . 91 . A 84 LYS H . 30708 1 767 . 1 . 1 84 84 LYS HA H 1 4.002 0.005 . 1 . . 892 . A 84 LYS HA . 30708 1 768 . 1 . 1 84 84 LYS HB2 H 1 1.934 0.001 . 2 . . 889 . A 84 LYS HB2 . 30708 1 769 . 1 . 1 84 84 LYS HB3 H 1 1.909 0.007 . 2 . . 890 . A 84 LYS HB3 . 30708 1 770 . 1 . 1 84 84 LYS HG2 H 1 1.398 0.003 . 1 . . 896 . A 84 LYS HG2 . 30708 1 771 . 1 . 1 84 84 LYS HD2 H 1 1.700 0.006 . 1 . . 894 . A 84 LYS HD2 . 30708 1 772 . 1 . 1 84 84 LYS HE2 H 1 2.996 0.007 . 1 . . 898 . A 84 LYS HE2 . 30708 1 773 . 1 . 1 84 84 LYS CA C 13 59.418 0.037 . 1 . . 891 . A 84 LYS CA . 30708 1 774 . 1 . 1 84 84 LYS CB C 13 32.163 0.05 . 1 . . 888 . A 84 LYS CB . 30708 1 775 . 1 . 1 84 84 LYS CG C 13 24.966 0.001 . 1 . . 895 . A 84 LYS CG . 30708 1 776 . 1 . 1 84 84 LYS CD C 13 29.450 0.008 . 1 . . 893 . A 84 LYS CD . 30708 1 777 . 1 . 1 84 84 LYS CE C 13 42.143 0.001 . 1 . . 897 . A 84 LYS CE . 30708 1 778 . 1 . 1 84 84 LYS N N 15 120.958 0.026 . 1 . . 92 . A 84 LYS N . 30708 1 779 . 1 . 1 85 85 VAL H H 1 7.215 0.004 . 1 . . 99 . A 85 VAL H . 30708 1 780 . 1 . 1 85 85 VAL HA H 1 3.411 0.003 . 1 . . 543 . A 85 VAL HA . 30708 1 781 . 1 . 1 85 85 VAL HB H 1 1.428 0.004 . 1 . . 544 . A 85 VAL HB . 30708 1 782 . 1 . 1 85 85 VAL HG11 H 1 0.220 0.004 . 2 . . 546 . A 85 VAL HG11 . 30708 1 783 . 1 . 1 85 85 VAL HG12 H 1 0.220 0.004 . 2 . . 546 . A 85 VAL HG12 . 30708 1 784 . 1 . 1 85 85 VAL HG13 H 1 0.220 0.004 . 2 . . 546 . A 85 VAL HG13 . 30708 1 785 . 1 . 1 85 85 VAL HG21 H 1 0.158 0.006 . 2 . . 548 . A 85 VAL HG21 . 30708 1 786 . 1 . 1 85 85 VAL HG22 H 1 0.158 0.006 . 2 . . 548 . A 85 VAL HG22 . 30708 1 787 . 1 . 1 85 85 VAL HG23 H 1 0.158 0.006 . 2 . . 548 . A 85 VAL HG23 . 30708 1 788 . 1 . 1 85 85 VAL CA C 13 66.045 0.032 . 1 . . 542 . A 85 VAL CA . 30708 1 789 . 1 . 1 85 85 VAL CB C 13 31.308 0.036 . 1 . . 229 . A 85 VAL CB . 30708 1 790 . 1 . 1 85 85 VAL CG1 C 13 21.374 0.028 . 2 . . 545 . A 85 VAL CG1 . 30708 1 791 . 1 . 1 85 85 VAL CG2 C 13 20.807 0.031 . 2 . . 547 . A 85 VAL CG2 . 30708 1 792 . 1 . 1 85 85 VAL N N 15 120.914 0.038 . 1 . . 100 . A 85 VAL N . 30708 1 793 . 1 . 1 86 86 LYS H H 1 8.338 0.003 . 1 . . 111 . A 86 LYS H . 30708 1 794 . 1 . 1 86 86 LYS HA H 1 3.528 0.004 . 1 . . 735 . A 86 LYS HA . 30708 1 795 . 1 . 1 86 86 LYS HB2 H 1 2.007 0.006 . 2 . . 737 . A 86 LYS HB2 . 30708 1 796 . 1 . 1 86 86 LYS HB3 H 1 1.627 0.005 . 2 . . 738 . A 86 LYS HB3 . 30708 1 797 . 1 . 1 86 86 LYS HG2 H 1 1.264 0.007 . 2 . . 740 . A 86 LYS HG2 . 30708 1 798 . 1 . 1 86 86 LYS HG3 H 1 1.226 0.01 . 2 . . 741 . A 86 LYS HG3 . 30708 1 799 . 1 . 1 86 86 LYS HD2 H 1 1.627 0.001 . 2 . . 743 . A 86 LYS HD2 . 30708 1 800 . 1 . 1 86 86 LYS HD3 H 1 1.486 0.003 . 2 . . 744 . A 86 LYS HD3 . 30708 1 801 . 1 . 1 86 86 LYS HE2 H 1 2.955 0.008 . 2 . . 745 . A 86 LYS HE2 . 30708 1 802 . 1 . 1 86 86 LYS HE3 H 1 2.852 0.005 . 2 . . 747 . A 86 LYS HE3 . 30708 1 803 . 1 . 1 86 86 LYS CA C 13 60.385 0.034 . 1 . . 208 . A 86 LYS CA . 30708 1 804 . 1 . 1 86 86 LYS CB C 13 32.921 0.031 . 1 . . 736 . A 86 LYS CB . 30708 1 805 . 1 . 1 86 86 LYS CG C 13 24.608 0.004 . 1 . . 739 . A 86 LYS CG . 30708 1 806 . 1 . 1 86 86 LYS CD C 13 30.150 0.019 . 1 . . 742 . A 86 LYS CD . 30708 1 807 . 1 . 1 86 86 LYS CE C 13 41.945 0.001 . 1 . . 746 . A 86 LYS CE . 30708 1 808 . 1 . 1 86 86 LYS N N 15 119.851 0.009 . 1 . . 112 . A 86 LYS N . 30708 1 809 . 1 . 1 87 87 LYS H H 1 7.571 0.003 . 1 . . 21 . A 87 LYS H . 30708 1 810 . 1 . 1 87 87 LYS HA H 1 4.085 0.008 . 1 . . 988 . A 87 LYS HA . 30708 1 811 . 1 . 1 87 87 LYS HB2 H 1 1.898 0.003 . 1 . . 993 . A 87 LYS HB2 . 30708 1 812 . 1 . 1 87 87 LYS HG2 H 1 1.607 0.004 . 2 . . 989 . A 87 LYS HG2 . 30708 1 813 . 1 . 1 87 87 LYS HG3 H 1 1.489 0.0 . 2 . . 991 . A 87 LYS HG3 . 30708 1 814 . 1 . 1 87 87 LYS HD2 H 1 1.732 0.001 . 2 . . 994 . A 87 LYS HD2 . 30708 1 815 . 1 . 1 87 87 LYS HD3 H 1 1.672 0.001 . 2 . . 996 . A 87 LYS HD3 . 30708 1 816 . 1 . 1 87 87 LYS HE2 H 1 2.975 0.006 . 1 . . 998 . A 87 LYS HE2 . 30708 1 817 . 1 . 1 87 87 LYS CA C 13 59.168 0.033 . 1 . . 987 . A 87 LYS CA . 30708 1 818 . 1 . 1 87 87 LYS CB C 13 32.417 0.007 . 1 . . 992 . A 87 LYS CB . 30708 1 819 . 1 . 1 87 87 LYS CG C 13 25.079 0.004 . 1 . . 990 . A 87 LYS CG . 30708 1 820 . 1 . 1 87 87 LYS CD C 13 29.272 0.001 . 1 . . 995 . A 87 LYS CD . 30708 1 821 . 1 . 1 87 87 LYS CE C 13 42.193 0.001 . 1 . . 997 . A 87 LYS CE . 30708 1 822 . 1 . 1 87 87 LYS N N 15 116.090 0.011 . 1 . . 22 . A 87 LYS N . 30708 1 823 . 1 . 1 88 88 GLU H H 1 7.576 0.003 . 1 . . 79 . A 88 GLU H . 30708 1 824 . 1 . 1 88 88 GLU HA H 1 4.119 0.006 . 1 . . 932 . A 88 GLU HA . 30708 1 825 . 1 . 1 88 88 GLU HB2 H 1 2.003 0.008 . 1 . . 1073 . A 88 GLU HB2 . 30708 1 826 . 1 . 1 88 88 GLU HG2 H 1 2.335 0.008 . 2 . . 934 . A 88 GLU HG2 . 30708 1 827 . 1 . 1 88 88 GLU HG3 H 1 2.279 0.003 . 2 . . 935 . A 88 GLU HG3 . 30708 1 828 . 1 . 1 88 88 GLU CA C 13 59.084 0.039 . 1 . . 931 . A 88 GLU CA . 30708 1 829 . 1 . 1 88 88 GLU CB C 13 29.384 0.046 . 1 . . 1072 . A 88 GLU CB . 30708 1 830 . 1 . 1 88 88 GLU CG C 13 35.718 0.003 . 1 . . 933 . A 88 GLU CG . 30708 1 831 . 1 . 1 88 88 GLU N N 15 119.197 0.012 . 1 . . 80 . A 88 GLU N . 30708 1 832 . 1 . 1 89 89 ILE H H 1 8.445 0.008 . 1 . . 59 . A 89 ILE H . 30708 1 833 . 1 . 1 89 89 ILE HA H 1 3.561 0.006 . 1 . . 549 . A 89 ILE HA . 30708 1 834 . 1 . 1 89 89 ILE HB H 1 1.827 0.005 . 1 . . 551 . A 89 ILE HB . 30708 1 835 . 1 . 1 89 89 ILE HG12 H 1 0.927 0.008 . 2 . . 552 . A 89 ILE HG12 . 30708 1 836 . 1 . 1 89 89 ILE HG13 H 1 1.673 0.006 . 2 . . 554 . A 89 ILE HG13 . 30708 1 837 . 1 . 1 89 89 ILE HG21 H 1 0.789 0.008 . 1 . . 556 . A 89 ILE HG21 . 30708 1 838 . 1 . 1 89 89 ILE HG22 H 1 0.789 0.008 . 1 . . 556 . A 89 ILE HG22 . 30708 1 839 . 1 . 1 89 89 ILE HG23 H 1 0.789 0.008 . 1 . . 556 . A 89 ILE HG23 . 30708 1 840 . 1 . 1 89 89 ILE HD11 H 1 0.632 0.005 . 1 . . 558 . A 89 ILE HD11 . 30708 1 841 . 1 . 1 89 89 ILE HD12 H 1 0.632 0.005 . 1 . . 558 . A 89 ILE HD12 . 30708 1 842 . 1 . 1 89 89 ILE HD13 H 1 0.632 0.005 . 1 . . 558 . A 89 ILE HD13 . 30708 1 843 . 1 . 1 89 89 ILE CA C 13 64.857 0.034 . 1 . . 189 . A 89 ILE CA . 30708 1 844 . 1 . 1 89 89 ILE CB C 13 37.294 0.034 . 1 . . 550 . A 89 ILE CB . 30708 1 845 . 1 . 1 89 89 ILE CG1 C 13 29.251 0.019 . 1 . . 553 . A 89 ILE CG1 . 30708 1 846 . 1 . 1 89 89 ILE CG2 C 13 17.604 0.028 . 1 . . 555 . A 89 ILE CG2 . 30708 1 847 . 1 . 1 89 89 ILE CD1 C 13 14.149 0.076 . 1 . . 557 . A 89 ILE CD1 . 30708 1 848 . 1 . 1 89 89 ILE N N 15 119.062 0.046 . 1 . . 60 . A 89 ILE N . 30708 1 849 . 1 . 1 90 90 GLU H H 1 8.501 0.004 . 1 . . 55 . A 90 GLU H . 30708 1 850 . 1 . 1 90 90 GLU HA H 1 3.792 0.006 . 1 . . 937 . A 90 GLU HA . 30708 1 851 . 1 . 1 90 90 GLU HB2 H 1 2.171 0.002 . 2 . . 941 . A 90 GLU HB2 . 30708 1 852 . 1 . 1 90 90 GLU HB3 H 1 1.915 0.003 . 2 . . 943 . A 90 GLU HB3 . 30708 1 853 . 1 . 1 90 90 GLU HG2 H 1 2.458 0.006 . 2 . . 939 . A 90 GLU HG2 . 30708 1 854 . 1 . 1 90 90 GLU HG3 H 1 2.080 0.006 . 2 . . 940 . A 90 GLU HG3 . 30708 1 855 . 1 . 1 90 90 GLU CA C 13 60.292 0.038 . 1 . . 936 . A 90 GLU CA . 30708 1 856 . 1 . 1 90 90 GLU CB C 13 29.736 0.041 . 1 . . 942 . A 90 GLU CB . 30708 1 857 . 1 . 1 90 90 GLU CG C 13 37.529 0.015 . 1 . . 938 . A 90 GLU CG . 30708 1 858 . 1 . 1 90 90 GLU N N 15 119.114 0.029 . 1 . . 56 . A 90 GLU N . 30708 1 859 . 1 . 1 91 91 LYS H H 1 7.833 0.003 . 1 . . 71 . A 91 LYS H . 30708 1 860 . 1 . 1 91 91 LYS HA H 1 4.009 0.003 . 1 . . 748 . A 91 LYS HA . 30708 1 861 . 1 . 1 91 91 LYS HB2 H 1 1.978 0.005 . 2 . . 749 . A 91 LYS HB2 . 30708 1 862 . 1 . 1 91 91 LYS HB3 H 1 1.955 0.004 . 2 . . 750 . A 91 LYS HB3 . 30708 1 863 . 1 . 1 91 91 LYS HG2 H 1 1.614 0.002 . 2 . . 752 . A 91 LYS HG2 . 30708 1 864 . 1 . 1 91 91 LYS HG3 H 1 1.417 0.008 . 2 . . 753 . A 91 LYS HG3 . 30708 1 865 . 1 . 1 91 91 LYS HD2 H 1 1.725 0.003 . 1 . . 755 . A 91 LYS HD2 . 30708 1 866 . 1 . 1 91 91 LYS HE2 H 1 2.954 0.001 . 1 . . 757 . A 91 LYS HE2 . 30708 1 867 . 1 . 1 91 91 LYS CA C 13 59.839 0.06 . 1 . . 255 . A 91 LYS CA . 30708 1 868 . 1 . 1 91 91 LYS CB C 13 32.653 0.034 . 1 . . 254 . A 91 LYS CB . 30708 1 869 . 1 . 1 91 91 LYS CG C 13 25.040 0.002 . 1 . . 751 . A 91 LYS CG . 30708 1 870 . 1 . 1 91 91 LYS CD C 13 29.668 0.001 . 1 . . 754 . A 91 LYS CD . 30708 1 871 . 1 . 1 91 91 LYS CE C 13 41.902 0.005 . 1 . . 756 . A 91 LYS CE . 30708 1 872 . 1 . 1 91 91 LYS N N 15 118.555 0.018 . 1 . . 72 . A 91 LYS N . 30708 1 873 . 1 . 1 92 92 LYS H H 1 7.950 0.005 . 1 . . 65 . A 92 LYS H . 30708 1 874 . 1 . 1 92 92 LYS HA H 1 4.027 0.003 . 1 . . 1000 . A 92 LYS HA . 30708 1 875 . 1 . 1 92 92 LYS HB2 H 1 1.804 0.003 . 2 . . 1005 . A 92 LYS HB2 . 30708 1 876 . 1 . 1 92 92 LYS HB3 H 1 1.698 0.006 . 2 . . 1006 . A 92 LYS HB3 . 30708 1 877 . 1 . 1 92 92 LYS HG2 H 1 1.681 0.009 . 2 . . 1001 . A 92 LYS HG2 . 30708 1 878 . 1 . 1 92 92 LYS HG3 H 1 1.542 0.007 . 2 . . 1003 . A 92 LYS HG3 . 30708 1 879 . 1 . 1 92 92 LYS HE2 H 1 3.022 0.0 . 1 . . 1008 . A 92 LYS HE2 . 30708 1 880 . 1 . 1 92 92 LYS CA C 13 59.217 0.053 . 1 . . 999 . A 92 LYS CA . 30708 1 881 . 1 . 1 92 92 LYS CB C 13 33.175 0.059 . 1 . . 1004 . A 92 LYS CB . 30708 1 882 . 1 . 1 92 92 LYS CG C 13 26.064 0.034 . 1 . . 1002 . A 92 LYS CG . 30708 1 883 . 1 . 1 92 92 LYS CE C 13 42.016 0.0 . 1 . . 1007 . A 92 LYS CE . 30708 1 884 . 1 . 1 92 92 LYS N N 15 118.838 0.024 . 1 . . 66 . A 92 LYS N . 30708 1 885 . 1 . 1 93 93 ALA H H 1 8.868 0.005 . 1 . . 121 . A 93 ALA H . 30708 1 886 . 1 . 1 93 93 ALA HA H 1 3.932 0.008 . 1 . . 838 . A 93 ALA HA . 30708 1 887 . 1 . 1 93 93 ALA HB1 H 1 1.503 0.007 . 1 . . 840 . A 93 ALA HB1 . 30708 1 888 . 1 . 1 93 93 ALA HB2 H 1 1.503 0.007 . 1 . . 840 . A 93 ALA HB2 . 30708 1 889 . 1 . 1 93 93 ALA HB3 H 1 1.503 0.007 . 1 . . 840 . A 93 ALA HB3 . 30708 1 890 . 1 . 1 93 93 ALA CA C 13 55.521 0.018 . 1 . . 213 . A 93 ALA CA . 30708 1 891 . 1 . 1 93 93 ALA CB C 13 18.185 0.053 . 1 . . 839 . A 93 ALA CB . 30708 1 892 . 1 . 1 93 93 ALA N N 15 121.212 0.021 . 1 . . 122 . A 93 ALA N . 30708 1 893 . 1 . 1 94 94 ARG H H 1 8.020 0.003 . 1 . . 41 . A 94 ARG H . 30708 1 894 . 1 . 1 94 94 ARG HA H 1 4.195 0.004 . 1 . . 957 . A 94 ARG HA . 30708 1 895 . 1 . 1 94 94 ARG HB2 H 1 2.035 0.002 . 2 . . 958 . A 94 ARG HB2 . 30708 1 896 . 1 . 1 94 94 ARG HB3 H 1 1.948 0.002 . 2 . . 960 . A 94 ARG HB3 . 30708 1 897 . 1 . 1 94 94 ARG HG2 H 1 1.806 0.004 . 2 . . 964 . A 94 ARG HG2 . 30708 1 898 . 1 . 1 94 94 ARG HG3 H 1 1.720 0.001 . 2 . . 965 . A 94 ARG HG3 . 30708 1 899 . 1 . 1 94 94 ARG HD2 H 1 3.252 0.004 . 1 . . 962 . A 94 ARG HD2 . 30708 1 900 . 1 . 1 94 94 ARG CA C 13 59.064 0.037 . 1 . . 956 . A 94 ARG CA . 30708 1 901 . 1 . 1 94 94 ARG CB C 13 29.793 0.057 . 1 . . 959 . A 94 ARG CB . 30708 1 902 . 1 . 1 94 94 ARG CG C 13 27.574 0.002 . 1 . . 963 . A 94 ARG CG . 30708 1 903 . 1 . 1 94 94 ARG CD C 13 43.494 0.003 . 1 . . 961 . A 94 ARG CD . 30708 1 904 . 1 . 1 94 94 ARG N N 15 117.741 0.019 . 1 . . 42 . A 94 ARG N . 30708 1 905 . 1 . 1 95 95 LYS H H 1 7.551 0.004 . 1 . . 81 . A 95 LYS H . 30708 1 906 . 1 . 1 95 95 LYS HA H 1 4.139 0.007 . 1 . . 966 . A 95 LYS HA . 30708 1 907 . 1 . 1 95 95 LYS HB2 H 1 1.975 0.004 . 1 . . 973 . A 95 LYS HB2 . 30708 1 908 . 1 . 1 95 95 LYS HG2 H 1 1.645 0.0 . 2 . . 967 . A 95 LYS HG2 . 30708 1 909 . 1 . 1 95 95 LYS HG3 H 1 1.571 0.001 . 2 . . 969 . A 95 LYS HG3 . 30708 1 910 . 1 . 1 95 95 LYS HD2 H 1 1.746 0.007 . 1 . . 971 . A 95 LYS HD2 . 30708 1 911 . 1 . 1 95 95 LYS HE2 H 1 3.014 0.001 . 1 . . 975 . A 95 LYS HE2 . 30708 1 912 . 1 . 1 95 95 LYS CA C 13 58.603 0.057 . 1 . . 206 . A 95 LYS CA . 30708 1 913 . 1 . 1 95 95 LYS CB C 13 32.330 0.061 . 1 . . 972 . A 95 LYS CB . 30708 1 914 . 1 . 1 95 95 LYS CG C 13 25.069 0.001 . 1 . . 968 . A 95 LYS CG . 30708 1 915 . 1 . 1 95 95 LYS CD C 13 29.014 0.001 . 1 . . 970 . A 95 LYS CD . 30708 1 916 . 1 . 1 95 95 LYS CE C 13 41.994 0.001 . 1 . . 974 . A 95 LYS CE . 30708 1 917 . 1 . 1 95 95 LYS N N 15 119.050 0.018 . 1 . . 82 . A 95 LYS N . 30708 1 918 . 1 . 1 96 96 LYS H H 1 7.295 0.003 . 1 . . 13 . A 96 LYS H . 30708 1 919 . 1 . 1 96 96 LYS HA H 1 4.427 0.003 . 1 . . 977 . A 96 LYS HA . 30708 1 920 . 1 . 1 96 96 LYS HB2 H 1 2.084 0.005 . 2 . . 982 . A 96 LYS HB2 . 30708 1 921 . 1 . 1 96 96 LYS HB3 H 1 1.610 0.009 . 2 . . 984 . A 96 LYS HB3 . 30708 1 922 . 1 . 1 96 96 LYS HG2 H 1 1.533 0.003 . 1 . . 979 . A 96 LYS HG2 . 30708 1 923 . 1 . 1 96 96 LYS HD2 H 1 1.666 0.001 . 1 . . 981 . A 96 LYS HD2 . 30708 1 924 . 1 . 1 96 96 LYS HE2 H 1 3.029 0.009 . 1 . . 986 . A 96 LYS HE2 . 30708 1 925 . 1 . 1 96 96 LYS CA C 13 54.854 0.026 . 1 . . 976 . A 96 LYS CA . 30708 1 926 . 1 . 1 96 96 LYS CB C 13 32.969 0.058 . 1 . . 983 . A 96 LYS CB . 30708 1 927 . 1 . 1 96 96 LYS CG C 13 24.952 0.001 . 1 . . 978 . A 96 LYS CG . 30708 1 928 . 1 . 1 96 96 LYS CD C 13 28.585 0.002 . 1 . . 980 . A 96 LYS CD . 30708 1 929 . 1 . 1 96 96 LYS CE C 13 41.975 0.001 . 1 . . 985 . A 96 LYS CE . 30708 1 930 . 1 . 1 96 96 LYS N N 15 115.498 0.013 . 1 . . 14 . A 96 LYS N . 30708 1 931 . 1 . 1 97 97 ASN H H 1 7.966 0.004 . 1 . . 37 . A 97 ASN H . 30708 1 932 . 1 . 1 97 97 ASN HA H 1 4.344 0.007 . 1 . . 559 . A 97 ASN HA . 30708 1 933 . 1 . 1 97 97 ASN HB2 H 1 2.776 0.002 . 2 . . 560 . A 97 ASN HB2 . 30708 1 934 . 1 . 1 97 97 ASN HB3 H 1 3.160 0.003 . 2 . . 562 . A 97 ASN HB3 . 30708 1 935 . 1 . 1 97 97 ASN CA C 13 54.155 0.088 . 1 . . 217 . A 97 ASN CA . 30708 1 936 . 1 . 1 97 97 ASN CB C 13 37.334 0.03 . 1 . . 561 . A 97 ASN CB . 30708 1 937 . 1 . 1 97 97 ASN N N 15 116.904 0.018 . 1 . . 38 . A 97 ASN N . 30708 1 938 . 1 . 1 98 98 LEU H H 1 7.991 0.004 . 1 . . 63 . A 98 LEU H . 30708 1 939 . 1 . 1 98 98 LEU HA H 1 4.781 0.003 . 1 . . 564 . A 98 LEU HA . 30708 1 940 . 1 . 1 98 98 LEU HB2 H 1 1.189 0.003 . 2 . . 566 . A 98 LEU HB2 . 30708 1 941 . 1 . 1 98 98 LEU HB3 H 1 1.516 0.004 . 2 . . 567 . A 98 LEU HB3 . 30708 1 942 . 1 . 1 98 98 LEU HG H 1 1.558 0.004 . 1 . . 569 . A 98 LEU HG . 30708 1 943 . 1 . 1 98 98 LEU HD11 H 1 0.738 0.006 . 2 . . 571 . A 98 LEU HD11 . 30708 1 944 . 1 . 1 98 98 LEU HD12 H 1 0.738 0.006 . 2 . . 571 . A 98 LEU HD12 . 30708 1 945 . 1 . 1 98 98 LEU HD13 H 1 0.738 0.006 . 2 . . 571 . A 98 LEU HD13 . 30708 1 946 . 1 . 1 98 98 LEU HD21 H 1 0.777 0.009 . 2 . . 573 . A 98 LEU HD21 . 30708 1 947 . 1 . 1 98 98 LEU HD22 H 1 0.777 0.009 . 2 . . 573 . A 98 LEU HD22 . 30708 1 948 . 1 . 1 98 98 LEU HD23 H 1 0.777 0.009 . 2 . . 573 . A 98 LEU HD23 . 30708 1 949 . 1 . 1 98 98 LEU CA C 13 51.705 0.072 . 1 . . 563 . A 98 LEU CA . 30708 1 950 . 1 . 1 98 98 LEU CB C 13 43.636 0.027 . 1 . . 565 . A 98 LEU CB . 30708 1 951 . 1 . 1 98 98 LEU CG C 13 26.213 0.052 . 1 . . 568 . A 98 LEU CG . 30708 1 952 . 1 . 1 98 98 LEU CD1 C 13 23.532 0.019 . 2 . . 570 . A 98 LEU CD1 . 30708 1 953 . 1 . 1 98 98 LEU CD2 C 13 26.695 0.02 . 2 . . 572 . A 98 LEU CD2 . 30708 1 954 . 1 . 1 98 98 LEU N N 15 118.809 0.018 . 1 . . 64 . A 98 LEU N . 30708 1 955 . 1 . 1 99 99 PRO HA H 1 4.551 0.004 . 1 . . 665 . A 99 PRO HA . 30708 1 956 . 1 . 1 99 99 PRO HB2 H 1 2.295 0.002 . 2 . . 666 . A 99 PRO HB2 . 30708 1 957 . 1 . 1 99 99 PRO HB3 H 1 2.120 0.005 . 2 . . 667 . A 99 PRO HB3 . 30708 1 958 . 1 . 1 99 99 PRO HG2 H 1 2.363 0.004 . 2 . . 669 . A 99 PRO HG2 . 30708 1 959 . 1 . 1 99 99 PRO HG3 H 1 2.057 0.004 . 2 . . 670 . A 99 PRO HG3 . 30708 1 960 . 1 . 1 99 99 PRO HD2 H 1 4.091 0.004 . 2 . . 672 . A 99 PRO HD2 . 30708 1 961 . 1 . 1 99 99 PRO HD3 H 1 3.930 0.005 . 2 . . 673 . A 99 PRO HD3 . 30708 1 962 . 1 . 1 99 99 PRO CA C 13 62.724 0.026 . 1 . . 663 . A 99 PRO CA . 30708 1 963 . 1 . 1 99 99 PRO CB C 13 31.373 0.027 . 1 . . 664 . A 99 PRO CB . 30708 1 964 . 1 . 1 99 99 PRO CG C 13 27.946 0.036 . 1 . . 668 . A 99 PRO CG . 30708 1 965 . 1 . 1 99 99 PRO CD C 13 50.952 0.028 . 1 . . 671 . A 99 PRO CD . 30708 1 966 . 1 . 1 100 100 VAL H H 1 8.053 0.009 . 1 . . 105 . A 100 VAL H . 30708 1 967 . 1 . 1 100 100 VAL HA H 1 5.053 0.003 . 1 . . 574 . A 100 VAL HA . 30708 1 968 . 1 . 1 100 100 VAL HB H 1 1.717 0.002 . 1 . . 575 . A 100 VAL HB . 30708 1 969 . 1 . 1 100 100 VAL HG11 H 1 0.728 0.005 . 1 . . 577 . A 100 VAL HG11 . 30708 1 970 . 1 . 1 100 100 VAL HG12 H 1 0.728 0.005 . 1 . . 577 . A 100 VAL HG12 . 30708 1 971 . 1 . 1 100 100 VAL HG13 H 1 0.728 0.005 . 1 . . 577 . A 100 VAL HG13 . 30708 1 972 . 1 . 1 100 100 VAL CA C 13 59.258 0.031 . 1 . . 240 . A 100 VAL CA . 30708 1 973 . 1 . 1 100 100 VAL CB C 13 35.401 0.059 . 1 . . 279 . A 100 VAL CB . 30708 1 974 . 1 . 1 100 100 VAL CG1 C 13 21.243 0.017 . 1 . . 576 . A 100 VAL CG1 . 30708 1 975 . 1 . 1 100 100 VAL N N 15 119.794 0.059 . 1 . . 106 . A 100 VAL N . 30708 1 976 . 1 . 1 101 101 ARG H H 1 8.334 0.005 . 1 . . 161 . A 101 ARG H . 30708 1 977 . 1 . 1 101 101 ARG HA H 1 4.619 0.003 . 1 . . 578 . A 101 ARG HA . 30708 1 978 . 1 . 1 101 101 ARG HB2 H 1 1.790 0.004 . 2 . . 579 . A 101 ARG HB2 . 30708 1 979 . 1 . 1 101 101 ARG HB3 H 1 1.659 0.007 . 2 . . 580 . A 101 ARG HB3 . 30708 1 980 . 1 . 1 101 101 ARG HG2 H 1 1.542 0.004 . 2 . . 581 . A 101 ARG HG2 . 30708 1 981 . 1 . 1 101 101 ARG HG3 H 1 1.382 0.005 . 2 . . 583 . A 101 ARG HG3 . 30708 1 982 . 1 . 1 101 101 ARG HD2 H 1 3.092 0.003 . 1 . . 585 . A 101 ARG HD2 . 30708 1 983 . 1 . 1 101 101 ARG CA C 13 54.508 0.043 . 1 . . 247 . A 101 ARG CA . 30708 1 984 . 1 . 1 101 101 ARG CB C 13 32.320 0.049 . 1 . . 246 . A 101 ARG CB . 30708 1 985 . 1 . 1 101 101 ARG CG C 13 27.054 0.046 . 1 . . 582 . A 101 ARG CG . 30708 1 986 . 1 . 1 101 101 ARG CD C 13 43.594 0.009 . 1 . . 584 . A 101 ARG CD . 30708 1 987 . 1 . 1 101 101 ARG N N 15 126.972 0.02 . 1 . . 162 . A 101 ARG N . 30708 1 988 . 1 . 1 102 102 ILE H H 1 8.930 0.01 . 1 . . 171 . A 102 ILE H . 30708 1 989 . 1 . 1 102 102 ILE HA H 1 4.901 0.007 . 1 . . 587 . A 102 ILE HA . 30708 1 990 . 1 . 1 102 102 ILE HB H 1 1.682 0.002 . 1 . . 588 . A 102 ILE HB . 30708 1 991 . 1 . 1 102 102 ILE HG12 H 1 1.501 0.005 . 2 . . 590 . A 102 ILE HG12 . 30708 1 992 . 1 . 1 102 102 ILE HG13 H 1 0.750 0.006 . 2 . . 591 . A 102 ILE HG13 . 30708 1 993 . 1 . 1 102 102 ILE HG21 H 1 0.663 0.004 . 1 . . 593 . A 102 ILE HG21 . 30708 1 994 . 1 . 1 102 102 ILE HG22 H 1 0.663 0.004 . 1 . . 593 . A 102 ILE HG22 . 30708 1 995 . 1 . 1 102 102 ILE HG23 H 1 0.663 0.004 . 1 . . 593 . A 102 ILE HG23 . 30708 1 996 . 1 . 1 102 102 ILE HD11 H 1 0.826 0.005 . 1 . . 595 . A 102 ILE HD11 . 30708 1 997 . 1 . 1 102 102 ILE HD12 H 1 0.826 0.005 . 1 . . 595 . A 102 ILE HD12 . 30708 1 998 . 1 . 1 102 102 ILE HD13 H 1 0.826 0.005 . 1 . . 595 . A 102 ILE HD13 . 30708 1 999 . 1 . 1 102 102 ILE CA C 13 60.309 0.044 . 1 . . 586 . A 102 ILE CA . 30708 1 1000 . 1 . 1 102 102 ILE CB C 13 38.888 0.071 . 1 . . 245 . A 102 ILE CB . 30708 1 1001 . 1 . 1 102 102 ILE CG1 C 13 27.949 0.038 . 1 . . 589 . A 102 ILE CG1 . 30708 1 1002 . 1 . 1 102 102 ILE CG2 C 13 17.847 0.038 . 1 . . 592 . A 102 ILE CG2 . 30708 1 1003 . 1 . 1 102 102 ILE CD1 C 13 14.985 0.035 . 1 . . 594 . A 102 ILE CD1 . 30708 1 1004 . 1 . 1 102 102 ILE N N 15 126.218 0.028 . 1 . . 172 . A 102 ILE N . 30708 1 1005 . 1 . 1 103 103 ARG H H 1 9.074 0.005 . 1 . . 167 . A 103 ARG H . 30708 1 1006 . 1 . 1 103 103 ARG HA H 1 4.524 0.003 . 1 . . 596 . A 103 ARG HA . 30708 1 1007 . 1 . 1 103 103 ARG HB2 H 1 1.179 0.003 . 2 . . 597 . A 103 ARG HB2 . 30708 1 1008 . 1 . 1 103 103 ARG HB3 H 1 0.966 0.007 . 2 . . 598 . A 103 ARG HB3 . 30708 1 1009 . 1 . 1 103 103 ARG HG2 H 1 0.820 0.006 . 2 . . 600 . A 103 ARG HG2 . 30708 1 1010 . 1 . 1 103 103 ARG HG3 H 1 0.547 0.004 . 2 . . 601 . A 103 ARG HG3 . 30708 1 1011 . 1 . 1 103 103 ARG HD2 H 1 2.346 0.003 . 2 . . 603 . A 103 ARG HD2 . 30708 1 1012 . 1 . 1 103 103 ARG HD3 H 1 1.764 0.007 . 2 . . 604 . A 103 ARG HD3 . 30708 1 1013 . 1 . 1 103 103 ARG CA C 13 53.365 0.064 . 1 . . 233 . A 103 ARG CA . 30708 1 1014 . 1 . 1 103 103 ARG CB C 13 33.346 0.027 . 1 . . 232 . A 103 ARG CB . 30708 1 1015 . 1 . 1 103 103 ARG CG C 13 26.172 0.003 . 1 . . 599 . A 103 ARG CG . 30708 1 1016 . 1 . 1 103 103 ARG CD C 13 42.659 0.016 . 1 . . 602 . A 103 ARG CD . 30708 1 1017 . 1 . 1 103 103 ARG N N 15 127.071 0.023 . 1 . . 168 . A 103 ARG N . 30708 1 1018 . 1 . 1 104 104 LYS H H 1 8.586 0.008 . 1 . . 129 . A 104 LYS H . 30708 1 1019 . 1 . 1 104 104 LYS HA H 1 5.395 0.003 . 1 . . 605 . A 104 LYS HA . 30708 1 1020 . 1 . 1 104 104 LYS HB2 H 1 1.852 0.002 . 2 . . 606 . A 104 LYS HB2 . 30708 1 1021 . 1 . 1 104 104 LYS HB3 H 1 1.574 0.007 . 2 . . 607 . A 104 LYS HB3 . 30708 1 1022 . 1 . 1 104 104 LYS HG2 H 1 1.515 0.003 . 2 . . 609 . A 104 LYS HG2 . 30708 1 1023 . 1 . 1 104 104 LYS HG3 H 1 1.239 0.006 . 2 . . 610 . A 104 LYS HG3 . 30708 1 1024 . 1 . 1 104 104 LYS HD2 H 1 1.679 0.003 . 1 . . 612 . A 104 LYS HD2 . 30708 1 1025 . 1 . 1 104 104 LYS HE2 H 1 2.883 0.001 . 2 . . 614 . A 104 LYS HE2 . 30708 1 1026 . 1 . 1 104 104 LYS HE3 H 1 2.762 0.003 . 2 . . 615 . A 104 LYS HE3 . 30708 1 1027 . 1 . 1 104 104 LYS CA C 13 55.435 0.054 . 1 . . 185 . A 104 LYS CA . 30708 1 1028 . 1 . 1 104 104 LYS CB C 13 33.840 0.038 . 1 . . 184 . A 104 LYS CB . 30708 1 1029 . 1 . 1 104 104 LYS CG C 13 25.750 0.041 . 1 . . 608 . A 104 LYS CG . 30708 1 1030 . 1 . 1 104 104 LYS CD C 13 29.896 0.012 . 1 . . 611 . A 104 LYS CD . 30708 1 1031 . 1 . 1 104 104 LYS CE C 13 41.813 0.013 . 1 . . 613 . A 104 LYS CE . 30708 1 1032 . 1 . 1 104 104 LYS N N 15 122.786 0.011 . 1 . . 130 . A 104 LYS N . 30708 1 1033 . 1 . 1 105 105 VAL H H 1 8.922 0.003 . 1 . . 25 . A 105 VAL H . 30708 1 1034 . 1 . 1 105 105 VAL HA H 1 4.971 0.002 . 1 . . 616 . A 105 VAL HA . 30708 1 1035 . 1 . 1 105 105 VAL HB H 1 2.205 0.003 . 1 . . 617 . A 105 VAL HB . 30708 1 1036 . 1 . 1 105 105 VAL HG11 H 1 1.025 0.003 . 2 . . 619 . A 105 VAL HG11 . 30708 1 1037 . 1 . 1 105 105 VAL HG12 H 1 1.025 0.003 . 2 . . 619 . A 105 VAL HG12 . 30708 1 1038 . 1 . 1 105 105 VAL HG13 H 1 1.025 0.003 . 2 . . 619 . A 105 VAL HG13 . 30708 1 1039 . 1 . 1 105 105 VAL HG21 H 1 0.893 0.004 . 2 . . 621 . A 105 VAL HG21 . 30708 1 1040 . 1 . 1 105 105 VAL HG22 H 1 0.893 0.004 . 2 . . 621 . A 105 VAL HG22 . 30708 1 1041 . 1 . 1 105 105 VAL HG23 H 1 0.893 0.004 . 2 . . 621 . A 105 VAL HG23 . 30708 1 1042 . 1 . 1 105 105 VAL CA C 13 59.734 0.007 . 1 . . 204 . A 105 VAL CA . 30708 1 1043 . 1 . 1 105 105 VAL CB C 13 35.820 0.05 . 1 . . 203 . A 105 VAL CB . 30708 1 1044 . 1 . 1 105 105 VAL CG1 C 13 23.930 0.018 . 2 . . 618 . A 105 VAL CG1 . 30708 1 1045 . 1 . 1 105 105 VAL CG2 C 13 20.278 0.02 . 2 . . 620 . A 105 VAL CG2 . 30708 1 1046 . 1 . 1 105 105 VAL N N 15 116.834 0.021 . 1 . . 26 . A 105 VAL N . 30708 1 1047 . 1 . 1 106 106 THR H H 1 9.345 0.003 . 1 . . 5 . A 106 THR H . 30708 1 1048 . 1 . 1 106 106 THR HA H 1 4.771 0.011 . 1 . . 622 . A 106 THR HA . 30708 1 1049 . 1 . 1 106 106 THR HB H 1 4.464 0.002 . 1 . . 623 . A 106 THR HB . 30708 1 1050 . 1 . 1 106 106 THR HG21 H 1 1.421 0.003 . 1 . . 625 . A 106 THR HG1 . 30708 1 1051 . 1 . 1 106 106 THR HG22 H 1 1.421 0.003 . 1 . . 625 . A 106 THR HG1 . 30708 1 1052 . 1 . 1 106 106 THR HG23 H 1 1.421 0.003 . 1 . . 625 . A 106 THR HG1 . 30708 1 1053 . 1 . 1 106 106 THR CA C 13 61.927 0.103 . 1 . . 180 . A 106 THR CA . 30708 1 1054 . 1 . 1 106 106 THR CB C 13 70.830 0.032 . 1 . . 181 . A 106 THR CB . 30708 1 1055 . 1 . 1 106 106 THR CG2 C 13 22.189 0.006 . 1 . . 624 . A 106 THR CG2 . 30708 1 1056 . 1 . 1 106 106 THR N N 15 113.919 0.022 . 1 . . 6 . A 106 THR N . 30708 1 1057 . 1 . 1 107 107 SER H H 1 7.722 0.003 . 1 . . 11 . A 107 SER H . 30708 1 1058 . 1 . 1 107 107 SER HA H 1 5.182 0.001 . 1 . . 626 . A 107 SER HA . 30708 1 1059 . 1 . 1 107 107 SER HB2 H 1 4.243 0.002 . 2 . . 628 . A 107 SER HB2 . 30708 1 1060 . 1 . 1 107 107 SER HB3 H 1 3.952 0.004 . 2 . . 629 . A 107 SER HB3 . 30708 1 1061 . 1 . 1 107 107 SER CA C 13 55.786 0.065 . 1 . . 266 . A 107 SER CA . 30708 1 1062 . 1 . 1 107 107 SER CB C 13 64.763 0.028 . 1 . . 627 . A 107 SER CB . 30708 1 1063 . 1 . 1 107 107 SER N N 15 114.842 0.015 . 1 . . 12 . A 107 SER N . 30708 1 1064 . 1 . 1 108 108 PRO HA H 1 4.143 0.003 . 1 . . 678 . A 108 PRO HA . 30708 1 1065 . 1 . 1 108 108 PRO HB2 H 1 2.164 0.008 . 2 . . 676 . A 108 PRO HB2 . 30708 1 1066 . 1 . 1 108 108 PRO HB3 H 1 2.134 0.007 . 2 . . 677 . A 108 PRO HB3 . 30708 1 1067 . 1 . 1 108 108 PRO HG2 H 1 2.230 0.005 . 2 . . 680 . A 108 PRO HG2 . 30708 1 1068 . 1 . 1 108 108 PRO HG3 H 1 1.792 0.003 . 2 . . 681 . A 108 PRO HG3 . 30708 1 1069 . 1 . 1 108 108 PRO HD2 H 1 3.995 0.004 . 1 . . 683 . A 108 PRO HD2 . 30708 1 1070 . 1 . 1 108 108 PRO CA C 13 65.209 0.035 . 1 . . 675 . A 108 PRO CA . 30708 1 1071 . 1 . 1 108 108 PRO CB C 13 31.929 0.047 . 1 . . 674 . A 108 PRO CB . 30708 1 1072 . 1 . 1 108 108 PRO CG C 13 27.888 0.06 . 1 . . 679 . A 108 PRO CG . 30708 1 1073 . 1 . 1 108 108 PRO CD C 13 50.998 0.027 . 1 . . 682 . A 108 PRO CD . 30708 1 1074 . 1 . 1 109 109 ASP H H 1 8.107 0.018 . 1 . . 19 . A 109 ASP H . 30708 1 1075 . 1 . 1 109 109 ASP HA H 1 4.250 0.013 . 1 . . 630 . A 109 ASP HA . 30708 1 1076 . 1 . 1 109 109 ASP HB2 H 1 2.546 0.006 . 1 . . 631 . A 109 ASP HB2 . 30708 1 1077 . 1 . 1 109 109 ASP CA C 13 57.924 0.009 . 1 . . 268 . A 109 ASP CA . 30708 1 1078 . 1 . 1 109 109 ASP CB C 13 40.550 0.036 . 1 . . 224 . A 109 ASP CB . 30708 1 1079 . 1 . 1 109 109 ASP N N 15 115.611 0.158 . 1 . . 20 . A 109 ASP N . 30708 1 1080 . 1 . 1 110 110 GLU H H 1 7.609 0.002 . 1 . . 85 . A 110 GLU H . 30708 1 1081 . 1 . 1 110 110 GLU HA H 1 3.649 0.002 . 1 . . 900 . A 110 GLU HA . 30708 1 1082 . 1 . 1 110 110 GLU HB2 H 1 2.126 0.007 . 2 . . 901 . A 110 GLU HB2 . 30708 1 1083 . 1 . 1 110 110 GLU HB3 H 1 1.854 0.003 . 2 . . 902 . A 110 GLU HB3 . 30708 1 1084 . 1 . 1 110 110 GLU HG2 H 1 2.180 0.004 . 2 . . 904 . A 110 GLU HG2 . 30708 1 1085 . 1 . 1 110 110 GLU HG3 H 1 2.013 0.004 . 2 . . 905 . A 110 GLU HG3 . 30708 1 1086 . 1 . 1 110 110 GLU CA C 13 58.932 0.065 . 1 . . 899 . A 110 GLU CA . 30708 1 1087 . 1 . 1 110 110 GLU CB C 13 30.380 0.053 . 1 . . 225 . A 110 GLU CB . 30708 1 1088 . 1 . 1 110 110 GLU CG C 13 37.142 0.002 . 1 . . 903 . A 110 GLU CG . 30708 1 1089 . 1 . 1 110 110 GLU N N 15 119.856 0.012 . 1 . . 86 . A 110 GLU N . 30708 1 1090 . 1 . 1 111 111 ALA H H 1 7.341 0.005 . 1 . . 87 . A 111 ALA H . 30708 1 1091 . 1 . 1 111 111 ALA HA H 1 3.959 0.002 . 1 . . 633 . A 111 ALA HA . 30708 1 1092 . 1 . 1 111 111 ALA HB1 H 1 1.402 0.005 . 1 . . 634 . A 111 ALA HB1 . 30708 1 1093 . 1 . 1 111 111 ALA HB2 H 1 1.402 0.005 . 1 . . 634 . A 111 ALA HB2 . 30708 1 1094 . 1 . 1 111 111 ALA HB3 H 1 1.402 0.005 . 1 . . 634 . A 111 ALA HB3 . 30708 1 1095 . 1 . 1 111 111 ALA CA C 13 55.817 0.018 . 1 . . 632 . A 111 ALA CA . 30708 1 1096 . 1 . 1 111 111 ALA CB C 13 17.612 0.022 . 1 . . 207 . A 111 ALA CB . 30708 1 1097 . 1 . 1 111 111 ALA N N 15 118.406 0.068 . 1 . . 88 . A 111 ALA N . 30708 1 1098 . 1 . 1 112 112 LYS H H 1 8.096 0.004 . 1 . . 15 . A 112 LYS H . 30708 1 1099 . 1 . 1 112 112 LYS HA H 1 3.720 0.004 . 1 . . 758 . A 112 LYS HA . 30708 1 1100 . 1 . 1 112 112 LYS HB2 H 1 1.911 0.001 . 2 . . 760 . A 112 LYS HB2 . 30708 1 1101 . 1 . 1 112 112 LYS HB3 H 1 1.874 0.009 . 2 . . 761 . A 112 LYS HB3 . 30708 1 1102 . 1 . 1 112 112 LYS HG2 H 1 1.630 0.005 . 2 . . 763 . A 112 LYS HG2 . 30708 1 1103 . 1 . 1 112 112 LYS HG3 H 1 1.319 0.002 . 2 . . 764 . A 112 LYS HG3 . 30708 1 1104 . 1 . 1 112 112 LYS HD2 H 1 1.789 0.001 . 2 . . 766 . A 112 LYS HD2 . 30708 1 1105 . 1 . 1 112 112 LYS HD3 H 1 1.742 0.003 . 2 . . 767 . A 112 LYS HD3 . 30708 1 1106 . 1 . 1 112 112 LYS HE2 H 1 2.981 0.003 . 2 . . 768 . A 112 LYS HE2 . 30708 1 1107 . 1 . 1 112 112 LYS HE3 H 1 2.858 0.003 . 2 . . 770 . A 112 LYS HE3 . 30708 1 1108 . 1 . 1 112 112 LYS CA C 13 60.748 0.04 . 1 . . 267 . A 112 LYS CA . 30708 1 1109 . 1 . 1 112 112 LYS CB C 13 32.411 0.018 . 1 . . 759 . A 112 LYS CB . 30708 1 1110 . 1 . 1 112 112 LYS CG C 13 25.610 0.023 . 1 . . 762 . A 112 LYS CG . 30708 1 1111 . 1 . 1 112 112 LYS CD C 13 29.752 0.003 . 1 . . 765 . A 112 LYS CD . 30708 1 1112 . 1 . 1 112 112 LYS CE C 13 42.006 0.001 . 1 . . 769 . A 112 LYS CE . 30708 1 1113 . 1 . 1 112 112 LYS N N 15 114.802 0.016 . 1 . . 16 . A 112 LYS N . 30708 1 1114 . 1 . 1 113 113 ARG H H 1 7.483 0.003 . 1 . . 83 . A 113 ARG H . 30708 1 1115 . 1 . 1 113 113 ARG HA H 1 3.951 0.005 . 1 . . 844 . A 113 ARG HA . 30708 1 1116 . 1 . 1 113 113 ARG HB2 H 1 1.533 0.007 . 2 . . 841 . A 113 ARG HB2 . 30708 1 1117 . 1 . 1 113 113 ARG HB3 H 1 1.710 0.004 . 2 . . 843 . A 113 ARG HB3 . 30708 1 1118 . 1 . 1 113 113 ARG HG2 H 1 1.194 0.009 . 2 . . 845 . A 113 ARG HG2 . 30708 1 1119 . 1 . 1 113 113 ARG HG3 H 1 1.535 0.001 . 2 . . 847 . A 113 ARG HG3 . 30708 1 1120 . 1 . 1 113 113 ARG HD2 H 1 2.594 0.004 . 2 . . 849 . A 113 ARG HD2 . 30708 1 1121 . 1 . 1 113 113 ARG HD3 H 1 2.752 0.004 . 2 . . 850 . A 113 ARG HD3 . 30708 1 1122 . 1 . 1 113 113 ARG CA C 13 59.584 0.025 . 1 . . 253 . A 113 ARG CA . 30708 1 1123 . 1 . 1 113 113 ARG CB C 13 29.641 0.043 . 1 . . 842 . A 113 ARG CB . 30708 1 1124 . 1 . 1 113 113 ARG CG C 13 27.204 0.048 . 1 . . 846 . A 113 ARG CG . 30708 1 1125 . 1 . 1 113 113 ARG CD C 13 43.512 0.045 . 1 . . 848 . A 113 ARG CD . 30708 1 1126 . 1 . 1 113 113 ARG N N 15 119.355 0.01 . 1 . . 84 . A 113 ARG N . 30708 1 1127 . 1 . 1 114 114 TRP H H 1 8.174 0.008 . 1 . . 51 . A 114 TRP H . 30708 1 1128 . 1 . 1 114 114 TRP HA H 1 4.895 0.003 . 1 . . 648 . A 114 TRP HA . 30708 1 1129 . 1 . 1 114 114 TRP HB2 H 1 3.198 0.004 . 2 . . 645 . A 114 TRP HB2 . 30708 1 1130 . 1 . 1 114 114 TRP HB3 H 1 3.269 0.005 . 2 . . 646 . A 114 TRP HB3 . 30708 1 1131 . 1 . 1 114 114 TRP HD1 H 1 6.834 0.003 . 1 . . 1085 . A 114 TRP HD1 . 30708 1 1132 . 1 . 1 114 114 TRP HE1 H 1 10.329 0.004 . 1 . . 1083 . A 114 TRP HE1 . 30708 1 1133 . 1 . 1 114 114 TRP HE3 H 1 7.305 . . 1 . . 1087 . A 114 TRP HE3 . 30708 1 1134 . 1 . 1 114 114 TRP HZ2 H 1 7.564 . . 1 . . 1086 . A 114 TRP HZ2 . 30708 1 1135 . 1 . 1 114 114 TRP CA C 13 58.862 0.002 . 1 . . 647 . A 114 TRP CA . 30708 1 1136 . 1 . 1 114 114 TRP CB C 13 30.315 0.068 . 1 . . 644 . A 114 TRP CB . 30708 1 1137 . 1 . 1 114 114 TRP N N 15 118.256 0.027 . 1 . . 52 . A 114 TRP N . 30708 1 1138 . 1 . 1 114 114 TRP NE1 N 15 128.131 0.024 . 1 . . 1084 . A 114 TRP NE1 . 30708 1 1139 . 1 . 1 115 115 ILE H H 1 8.327 0.005 . 1 . . 113 . A 115 ILE H . 30708 1 1140 . 1 . 1 115 115 ILE HA H 1 3.586 0.005 . 1 . . 635 . A 115 ILE HA . 30708 1 1141 . 1 . 1 115 115 ILE HB H 1 1.860 0.003 . 1 . . 636 . A 115 ILE HB . 30708 1 1142 . 1 . 1 115 115 ILE HG12 H 1 2.098 0.003 . 2 . . 638 . A 115 ILE HG12 . 30708 1 1143 . 1 . 1 115 115 ILE HG13 H 1 0.780 0.003 . 2 . . 639 . A 115 ILE HG13 . 30708 1 1144 . 1 . 1 115 115 ILE HG21 H 1 0.809 0.003 . 1 . . 641 . A 115 ILE HG21 . 30708 1 1145 . 1 . 1 115 115 ILE HG22 H 1 0.809 0.003 . 1 . . 641 . A 115 ILE HG22 . 30708 1 1146 . 1 . 1 115 115 ILE HG23 H 1 0.809 0.003 . 1 . . 641 . A 115 ILE HG23 . 30708 1 1147 . 1 . 1 115 115 ILE HD11 H 1 0.821 0.005 . 1 . . 643 . A 115 ILE HD11 . 30708 1 1148 . 1 . 1 115 115 ILE HD12 H 1 0.821 0.005 . 1 . . 643 . A 115 ILE HD12 . 30708 1 1149 . 1 . 1 115 115 ILE HD13 H 1 0.821 0.005 . 1 . . 643 . A 115 ILE HD13 . 30708 1 1150 . 1 . 1 115 115 ILE CA C 13 66.466 0.042 . 1 . . 195 . A 115 ILE CA . 30708 1 1151 . 1 . 1 115 115 ILE CB C 13 38.016 0.053 . 1 . . 194 . A 115 ILE CB . 30708 1 1152 . 1 . 1 115 115 ILE CG1 C 13 30.989 0.055 . 1 . . 637 . A 115 ILE CG1 . 30708 1 1153 . 1 . 1 115 115 ILE CG2 C 13 17.529 0.043 . 1 . . 640 . A 115 ILE CG2 . 30708 1 1154 . 1 . 1 115 115 ILE CD1 C 13 14.443 0.035 . 1 . . 642 . A 115 ILE CD1 . 30708 1 1155 . 1 . 1 115 115 ILE N N 15 120.514 0.031 . 1 . . 114 . A 115 ILE N . 30708 1 1156 . 1 . 1 116 116 LYS H H 1 8.298 0.004 . 1 . . 115 . A 116 LYS H . 30708 1 1157 . 1 . 1 116 116 LYS HA H 1 3.894 0.005 . 1 . . 774 . A 116 LYS HA . 30708 1 1158 . 1 . 1 116 116 LYS HB2 H 1 2.075 0.001 . 2 . . 771 . A 116 LYS HB2 . 30708 1 1159 . 1 . 1 116 116 LYS HB3 H 1 1.965 0.004 . 2 . . 773 . A 116 LYS HB3 . 30708 1 1160 . 1 . 1 116 116 LYS HG2 H 1 1.441 0.005 . 2 . . 775 . A 116 LYS HG2 . 30708 1 1161 . 1 . 1 116 116 LYS HG3 H 1 1.394 0.007 . 2 . . 777 . A 116 LYS HG3 . 30708 1 1162 . 1 . 1 116 116 LYS HD2 H 1 1.651 0.006 . 2 . . 781 . A 116 LYS HD2 . 30708 1 1163 . 1 . 1 116 116 LYS HD3 H 1 1.679 0.001 . 2 . . 782 . A 116 LYS HD3 . 30708 1 1164 . 1 . 1 116 116 LYS HE2 H 1 3.003 0.009 . 1 . . 779 . A 116 LYS HE2 . 30708 1 1165 . 1 . 1 116 116 LYS CA C 13 60.190 0.049 . 1 . . 216 . A 116 LYS CA . 30708 1 1166 . 1 . 1 116 116 LYS CB C 13 32.489 0.074 . 1 . . 772 . A 116 LYS CB . 30708 1 1167 . 1 . 1 116 116 LYS CG C 13 24.895 0.002 . 1 . . 776 . A 116 LYS CG . 30708 1 1168 . 1 . 1 116 116 LYS CD C 13 29.606 0.002 . 1 . . 780 . A 116 LYS CD . 30708 1 1169 . 1 . 1 116 116 LYS CE C 13 42.268 0.001 . 1 . . 778 . A 116 LYS CE . 30708 1 1170 . 1 . 1 116 116 LYS N N 15 121.435 0.02 . 1 . . 116 . A 116 LYS N . 30708 1 1171 . 1 . 1 117 117 GLU H H 1 8.442 0.005 . 1 . . 53 . A 117 GLU H . 30708 1 1172 . 1 . 1 117 117 GLU HA H 1 4.091 0.007 . 1 . . 907 . A 117 GLU HA . 30708 1 1173 . 1 . 1 117 117 GLU HB2 H 1 2.287 0.007 . 2 . . 908 . A 117 GLU HB2 . 30708 1 1174 . 1 . 1 117 117 GLU HB3 H 1 2.219 0.005 . 2 . . 909 . A 117 GLU HB3 . 30708 1 1175 . 1 . 1 117 117 GLU HG2 H 1 2.613 0.003 . 2 . . 910 . A 117 GLU HG2 . 30708 1 1176 . 1 . 1 117 117 GLU HG3 H 1 2.330 0.005 . 2 . . 912 . A 117 GLU HG3 . 30708 1 1177 . 1 . 1 117 117 GLU CA C 13 59.834 0.063 . 1 . . 906 . A 117 GLU CA . 30708 1 1178 . 1 . 1 117 117 GLU CB C 13 30.098 0.064 . 1 . . 273 . A 117 GLU CB . 30708 1 1179 . 1 . 1 117 117 GLU CG C 13 36.889 0.028 . 1 . . 911 . A 117 GLU CG . 30708 1 1180 . 1 . 1 117 117 GLU N N 15 118.240 0.013 . 1 . . 54 . A 117 GLU N . 30708 1 1181 . 1 . 1 118 118 PHE H H 1 8.137 0.002 . 1 . . 307 . A 118 PHE H . 30708 1 1182 . 1 . 1 118 118 PHE HA H 1 4.569 0.003 . 1 . . 650 . A 118 PHE HA . 30708 1 1183 . 1 . 1 118 118 PHE HB2 H 1 3.529 0.006 . 2 . . 652 . A 118 PHE HB2 . 30708 1 1184 . 1 . 1 118 118 PHE HB3 H 1 3.185 0.003 . 2 . . 653 . A 118 PHE HB3 . 30708 1 1185 . 1 . 1 118 118 PHE HD1 H 1 7.157 0.011 . 1 . . 1080 . A 118 PHE HD1 . 30708 1 1186 . 1 . 1 118 118 PHE HD2 H 1 7.157 0.011 . 1 . . 1080 . A 118 PHE HD2 . 30708 1 1187 . 1 . 1 118 118 PHE HE1 H 1 7.443 . . 1 . . 1079 . A 118 PHE HE1 . 30708 1 1188 . 1 . 1 118 118 PHE HE2 H 1 7.443 . . 1 . . 1079 . A 118 PHE HE2 . 30708 1 1189 . 1 . 1 118 118 PHE CA C 13 59.774 0.023 . 1 . . 649 . A 118 PHE CA . 30708 1 1190 . 1 . 1 118 118 PHE CB C 13 41.030 0.01 . 1 . . 651 . A 118 PHE CB . 30708 1 1191 . 1 . 1 118 118 PHE N N 15 120.060 0.006 . 1 . . 308 . A 118 PHE N . 30708 1 1192 . 1 . 1 119 119 SER H H 1 8.120 0.004 . 1 . . 3 . A 119 SER H . 30708 1 1193 . 1 . 1 119 119 SER HA H 1 3.987 0.006 . 1 . . 852 . A 119 SER HA . 30708 1 1194 . 1 . 1 119 119 SER HB2 H 1 4.116 0.003 . 2 . . 853 . A 119 SER HB2 . 30708 1 1195 . 1 . 1 119 119 SER HB3 H 1 4.009 0.004 . 2 . . 854 . A 119 SER HB3 . 30708 1 1196 . 1 . 1 119 119 SER CA C 13 60.417 0.037 . 1 . . 851 . A 119 SER CA . 30708 1 1197 . 1 . 1 119 119 SER CB C 13 63.982 0.033 . 1 . . 228 . A 119 SER CB . 30708 1 1198 . 1 . 1 119 119 SER N N 15 111.171 0.011 . 1 . . 4 . A 119 SER N . 30708 1 1199 . 1 . 1 120 120 GLU H H 1 7.419 0.005 . 1 . . 97 . A 120 GLU H . 30708 1 1200 . 1 . 1 120 120 GLU HA H 1 4.394 0.002 . 1 . . 913 . A 120 GLU HA . 30708 1 1201 . 1 . 1 120 120 GLU HB2 H 1 2.205 0.006 . 2 . . 914 . A 120 GLU HB2 . 30708 1 1202 . 1 . 1 120 120 GLU HB3 H 1 1.980 0.004 . 2 . . 915 . A 120 GLU HB3 . 30708 1 1203 . 1 . 1 120 120 GLU HG2 H 1 2.518 0.004 . 2 . . 917 . A 120 GLU HG2 . 30708 1 1204 . 1 . 1 120 120 GLU HG3 H 1 2.261 0.008 . 2 . . 918 . A 120 GLU HG3 . 30708 1 1205 . 1 . 1 120 120 GLU CA C 13 56.346 0.056 . 1 . . 275 . A 120 GLU CA . 30708 1 1206 . 1 . 1 120 120 GLU CB C 13 30.569 0.063 . 1 . . 276 . A 120 GLU CB . 30708 1 1207 . 1 . 1 120 120 GLU CG C 13 36.573 0.015 . 1 . . 916 . A 120 GLU CG . 30708 1 1208 . 1 . 1 120 120 GLU N N 15 120.458 0.012 . 1 . . 98 . A 120 GLU N . 30708 1 1209 . 1 . 1 121 121 GLU H H 1 7.379 0.004 . 1 . . 157 . A 121 GLU H . 30708 1 1210 . 1 . 1 121 121 GLU HA H 1 4.022 0.001 . 1 . . 920 . A 121 GLU HA . 30708 1 1211 . 1 . 1 121 121 GLU HB2 H 1 2.035 0.013 . 1 . . 919 . A 121 GLU HB2 . 30708 1 1212 . 1 . 1 121 121 GLU HG2 H 1 2.326 0.002 . 2 . . 922 . A 121 GLU HG2 . 30708 1 1213 . 1 . 1 121 121 GLU HG3 H 1 2.450 0.003 . 2 . . 923 . A 121 GLU HG3 . 30708 1 1214 . 1 . 1 121 121 GLU CA C 13 59.025 0.02 . 1 . . 289 . A 121 GLU CA . 30708 1 1215 . 1 . 1 121 121 GLU CB C 13 30.099 0.002 . 1 . . 290 . A 121 GLU CB . 30708 1 1216 . 1 . 1 121 121 GLU CG C 13 37.052 0.009 . 1 . . 921 . A 121 GLU CG . 30708 1 1217 . 1 . 1 121 121 GLU N N 15 126.071 0.019 . 1 . . 158 . A 121 GLU N . 30708 1 stop_ save_