data_36070 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36070 _Entry.Title ; NMR solution structure of the aromatic mutant H43W H67F cytochrome b5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-03-31 _Entry.Accession_date 2017-06-06 _Entry.Last_release_date 2017-06-05 _Entry.Original_release_date 2017-06-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.1.99 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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 B. Swati B. . . . 36070 2 P. Siddhartha P. S. . . 36070 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ELECTRON TRANSPORT' . 36070 'aromatic interactions protein folding' . 36070 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36070 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 196 36070 '15N chemical shifts' 83 36070 '1H chemical shifts' 636 36070 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 . . 2018-02-12 . original BMRB . 36070 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36071 'NMR solution structure of the aromatic mutant H43F H67F cytochrome b5' 36070 PDB 5XE4 'BMRB Entry Tracking System' 36070 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36070 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28738155 _Citation.Full_citation . _Citation.Title ; Engineering Aromatic-Aromatic Interactions To Nucleate Folding in Intrinsically Disordered Regions of Proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 56 _Citation.Journal_issue 33 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 4346 _Citation.Page_last 4359 _Citation.Year 2017 _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 Swati Balakrishnan S. . . . 36070 1 2 Siddhartha Sarma S. P. . . 36070 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36070 _Assembly.ID 1 _Assembly.Name 'Cytochrome b5' _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 entity_1 1 $entity_1 A A yes . . . . . . 36070 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36070 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Cytochrome b5' _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 ; AEQSDKDVKYYTLEEIQKHK DSKSTWVILHHKVYDLTKFL EEWPGGEEVLREQAGGDATE NFEDVGFSTDARELSKKYII GELHPDDRSKIAKPSETL ; _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 98 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'UNP residues 2-99' _Entity.Mutation 'H43W, H63F, T77K' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11314.472 _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 1 ALA . 36070 1 2 2 GLU . 36070 1 3 3 GLN . 36070 1 4 4 SER . 36070 1 5 5 ASP . 36070 1 6 6 LYS . 36070 1 7 7 ASP . 36070 1 8 8 VAL . 36070 1 9 9 LYS . 36070 1 10 10 TYR . 36070 1 11 11 TYR . 36070 1 12 12 THR . 36070 1 13 13 LEU . 36070 1 14 14 GLU . 36070 1 15 15 GLU . 36070 1 16 16 ILE . 36070 1 17 17 GLN . 36070 1 18 18 LYS . 36070 1 19 19 HIS . 36070 1 20 20 LYS . 36070 1 21 21 ASP . 36070 1 22 22 SER . 36070 1 23 23 LYS . 36070 1 24 24 SER . 36070 1 25 25 THR . 36070 1 26 26 TRP . 36070 1 27 27 VAL . 36070 1 28 28 ILE . 36070 1 29 29 LEU . 36070 1 30 30 HIS . 36070 1 31 31 HIS . 36070 1 32 32 LYS . 36070 1 33 33 VAL . 36070 1 34 34 TYR . 36070 1 35 35 ASP . 36070 1 36 36 LEU . 36070 1 37 37 THR . 36070 1 38 38 LYS . 36070 1 39 39 PHE . 36070 1 40 40 LEU . 36070 1 41 41 GLU . 36070 1 42 42 GLU . 36070 1 43 43 TRP . 36070 1 44 44 PRO . 36070 1 45 45 GLY . 36070 1 46 46 GLY . 36070 1 47 47 GLU . 36070 1 48 48 GLU . 36070 1 49 49 VAL . 36070 1 50 50 LEU . 36070 1 51 51 ARG . 36070 1 52 52 GLU . 36070 1 53 53 GLN . 36070 1 54 54 ALA . 36070 1 55 55 GLY . 36070 1 56 56 GLY . 36070 1 57 57 ASP . 36070 1 58 58 ALA . 36070 1 59 59 THR . 36070 1 60 60 GLU . 36070 1 61 61 ASN . 36070 1 62 62 PHE . 36070 1 63 63 GLU . 36070 1 64 64 ASP . 36070 1 65 65 VAL . 36070 1 66 66 GLY . 36070 1 67 67 PHE . 36070 1 68 68 SER . 36070 1 69 69 THR . 36070 1 70 70 ASP . 36070 1 71 71 ALA . 36070 1 72 72 ARG . 36070 1 73 73 GLU . 36070 1 74 74 LEU . 36070 1 75 75 SER . 36070 1 76 76 LYS . 36070 1 77 77 LYS . 36070 1 78 78 TYR . 36070 1 79 79 ILE . 36070 1 80 80 ILE . 36070 1 81 81 GLY . 36070 1 82 82 GLU . 36070 1 83 83 LEU . 36070 1 84 84 HIS . 36070 1 85 85 PRO . 36070 1 86 86 ASP . 36070 1 87 87 ASP . 36070 1 88 88 ARG . 36070 1 89 89 SER . 36070 1 90 90 LYS . 36070 1 91 91 ILE . 36070 1 92 92 ALA . 36070 1 93 93 LYS . 36070 1 94 94 PRO . 36070 1 95 95 SER . 36070 1 96 96 GLU . 36070 1 97 97 THR . 36070 1 98 98 LEU . 36070 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 . ALA 1 1 36070 1 . GLU 2 2 36070 1 . GLN 3 3 36070 1 . SER 4 4 36070 1 . ASP 5 5 36070 1 . LYS 6 6 36070 1 . ASP 7 7 36070 1 . VAL 8 8 36070 1 . LYS 9 9 36070 1 . TYR 10 10 36070 1 . TYR 11 11 36070 1 . THR 12 12 36070 1 . LEU 13 13 36070 1 . GLU 14 14 36070 1 . GLU 15 15 36070 1 . ILE 16 16 36070 1 . GLN 17 17 36070 1 . LYS 18 18 36070 1 . HIS 19 19 36070 1 . LYS 20 20 36070 1 . ASP 21 21 36070 1 . SER 22 22 36070 1 . LYS 23 23 36070 1 . SER 24 24 36070 1 . THR 25 25 36070 1 . TRP 26 26 36070 1 . VAL 27 27 36070 1 . ILE 28 28 36070 1 . LEU 29 29 36070 1 . HIS 30 30 36070 1 . HIS 31 31 36070 1 . LYS 32 32 36070 1 . VAL 33 33 36070 1 . TYR 34 34 36070 1 . ASP 35 35 36070 1 . LEU 36 36 36070 1 . THR 37 37 36070 1 . LYS 38 38 36070 1 . PHE 39 39 36070 1 . LEU 40 40 36070 1 . GLU 41 41 36070 1 . GLU 42 42 36070 1 . TRP 43 43 36070 1 . PRO 44 44 36070 1 . GLY 45 45 36070 1 . GLY 46 46 36070 1 . GLU 47 47 36070 1 . GLU 48 48 36070 1 . VAL 49 49 36070 1 . LEU 50 50 36070 1 . ARG 51 51 36070 1 . GLU 52 52 36070 1 . GLN 53 53 36070 1 . ALA 54 54 36070 1 . GLY 55 55 36070 1 . GLY 56 56 36070 1 . ASP 57 57 36070 1 . ALA 58 58 36070 1 . THR 59 59 36070 1 . GLU 60 60 36070 1 . ASN 61 61 36070 1 . PHE 62 62 36070 1 . GLU 63 63 36070 1 . ASP 64 64 36070 1 . VAL 65 65 36070 1 . GLY 66 66 36070 1 . PHE 67 67 36070 1 . SER 68 68 36070 1 . THR 69 69 36070 1 . ASP 70 70 36070 1 . ALA 71 71 36070 1 . ARG 72 72 36070 1 . GLU 73 73 36070 1 . LEU 74 74 36070 1 . SER 75 75 36070 1 . LYS 76 76 36070 1 . LYS 77 77 36070 1 . TYR 78 78 36070 1 . ILE 79 79 36070 1 . ILE 80 80 36070 1 . GLY 81 81 36070 1 . GLU 82 82 36070 1 . LEU 83 83 36070 1 . HIS 84 84 36070 1 . PRO 85 85 36070 1 . ASP 86 86 36070 1 . ASP 87 87 36070 1 . ARG 88 88 36070 1 . SER 89 89 36070 1 . LYS 90 90 36070 1 . ILE 91 91 36070 1 . ALA 92 92 36070 1 . LYS 93 93 36070 1 . PRO 94 94 36070 1 . SER 95 95 36070 1 . GLU 96 96 36070 1 . THR 97 97 36070 1 . LEU 98 98 36070 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 36070 _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 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . 'Cyb5a, Cyb5' . 36070 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 36070 _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 BL21(DE3)' . . 469008 . . BL21(DE3) . . plasmid . . pET21(a) . . . 36070 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36070 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-99% 15N] WF cytochrome b5, 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 'WF cytochrome b5' '[U-99% 15N]' . . 1 $entity_1 . protein 0.5 . . mM . . . . 36070 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36070 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36070 1 4 'potassium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 36070 1 5 'sodium chloride' 'natural abundance' . . . . . salt 20 . . mM . . . . 36070 1 6 Proline+Arginine+Glutamate 'natural abundance' . . . . . salt 20 . . mM . . . . 36070 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36070 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-13C; U-15N] WF cytochrome b5, 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 'WF cytochrome b5' '[U-13C; U-15N]' . . 1 $entity_1 . protein 0.5 . . mM . . . . 36070 2 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36070 2 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36070 2 4 'potassium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 36070 2 5 'sodium chloride' 'natural abundance' . . . . . salt 20 . . mM . . . . 36070 2 6 Proline+Arginine+Glutamate 'natural abundance' . . . . . salt 20 . . mM . . . . 36070 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 36070 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 60 . mM 36070 1 pH 7 . . 36070 1 pressure 1 . atm 36070 1 temperature 283 . K 36070 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36070 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 36070 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 36070 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36070 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36070 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 36070 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36070 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36070 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 36070 3 'peak picking' 36070 3 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 36070 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 36070 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 36070 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian 'Uniform NMR System' . 600 . . . 36070 1 2 NMR_spectrometer_2 Bruker Avance . 700 . . . 36070 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 36070 _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 . . . . . . . . . . . . . . . . 36070 1 2 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36070 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36070 1 4 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36070 1 5 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36070 1 6 '3D NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36070 1 7 '2D NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36070 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 36070 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 0.251449530 . . . . . 36070 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36070 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36070 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 36070 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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' 1 $sample_1 isotropic 36070 1 2 '3D HNCACB' 2 $sample_2 isotropic 36070 1 3 '3D CBCA(CO)NH' 2 $sample_2 isotropic 36070 1 4 '3D HNCA' 2 $sample_2 isotropic 36070 1 5 '3D HN(CO)CA' 2 $sample_2 isotropic 36070 1 6 '3D NOESY-HSQC' 1 $sample_1 isotropic 36070 1 7 '2D NOE' 1 $sample_1 isotropic 36070 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 3 3 GLN H H 1 8.162 0.005 . 1 . . 797 . A 3 GLN H . 36070 1 2 . 1 1 3 3 GLN HA H 1 4.308 0.004 . 1 . . 406 . A 3 GLN HA . 36070 1 3 . 1 1 3 3 GLN HG2 H 1 2.347 0.018 . 1 . . 407 . A 3 GLN HG2 . 36070 1 4 . 1 1 3 3 GLN CA C 13 55.912 0.046 . 1 . . 284 . A 3 GLN CA . 36070 1 5 . 1 1 3 3 GLN CB C 13 29.364 0.002 . 1 . . 285 . A 3 GLN CB . 36070 1 6 . 1 1 3 3 GLN CG C 13 33.697 . . 1 . . 403 . A 3 GLN CG . 36070 1 7 . 1 1 4 4 SER H H 1 8.564 0.011 . 1 . . 79 . A 4 SER H . 36070 1 8 . 1 1 4 4 SER HA H 1 4.515 0.018 . 1 . . 408 . A 4 SER HA . 36070 1 9 . 1 1 4 4 SER HB2 H 1 3.807 0.009 . 2 . . 363 . A 4 SER HB2 . 36070 1 10 . 1 1 4 4 SER HB3 H 1 3.925 0.001 . 2 . . 604 . A 4 SER HB3 . 36070 1 11 . 1 1 4 4 SER HG H 1 4.922 0.024 . 1 . . 603 . A 4 SER HG . 36070 1 12 . 1 1 4 4 SER CA C 13 58.317 0.047 . 1 . . 81 . A 4 SER CA . 36070 1 13 . 1 1 4 4 SER CB C 13 63.899 0.065 . 1 . . 82 . A 4 SER CB . 36070 1 14 . 1 1 4 4 SER N N 15 117.729 0.157 . 1 . . 80 . A 4 SER N . 36070 1 15 . 1 1 5 5 ASP H H 1 8.503 0.009 . 1 . . 188 . A 5 ASP H . 36070 1 16 . 1 1 5 5 ASP HA H 1 4.559 0.019 . 1 . . 380 . A 5 ASP HA . 36070 1 17 . 1 1 5 5 ASP HB2 H 1 2.551 . . 2 . . 381 . A 5 ASP HB2 . 36070 1 18 . 1 1 5 5 ASP HB3 H 1 2.711 0.023 . 2 . . 606 . A 5 ASP HB3 . 36070 1 19 . 1 1 5 5 ASP CA C 13 54.289 0.082 . 1 . . 190 . A 5 ASP CA . 36070 1 20 . 1 1 5 5 ASP CB C 13 40.848 0.107 . 1 . . 191 . A 5 ASP CB . 36070 1 21 . 1 1 5 5 ASP N N 15 122.967 0.139 . 1 . . 189 . A 5 ASP N . 36070 1 22 . 1 1 6 6 LYS H H 1 7.746 0.007 . 1 . . 148 . A 6 LYS H . 36070 1 23 . 1 1 6 6 LYS HA H 1 3.792 0.005 . 1 . . 378 . A 6 LYS HA . 36070 1 24 . 1 1 6 6 LYS HB2 H 1 1.895 0.023 . 2 . . 610 . A 6 LYS HB2 . 36070 1 25 . 1 1 6 6 LYS HB3 H 1 1.526 . . 2 . . 496 . A 6 LYS HB3 . 36070 1 26 . 1 1 6 6 LYS HG2 H 1 0.873 . . 1 . . 495 . A 6 LYS HG2 . 36070 1 27 . 1 1 6 6 LYS HG3 H 1 0.873 . . 1 . . 494 . A 6 LYS HG3 . 36070 1 28 . 1 1 6 6 LYS HD2 H 1 1.666 . . 1 . . 611 . A 6 LYS HD2 . 36070 1 29 . 1 1 6 6 LYS HD3 H 1 1.666 . . 1 . . 612 . A 6 LYS HD3 . 36070 1 30 . 1 1 6 6 LYS HE2 H 1 3.243 . . 1 . . 608 . A 6 LYS HE2 . 36070 1 31 . 1 1 6 6 LYS HE3 H 1 3.243 . . 1 . . 609 . A 6 LYS HE3 . 36070 1 32 . 1 1 6 6 LYS HZ1 H 1 7.159 . . 1 . . 607 . A 6 LYS HZ1 . 36070 1 33 . 1 1 6 6 LYS HZ2 H 1 7.159 . . 1 . . 607 . A 6 LYS HZ2 . 36070 1 34 . 1 1 6 6 LYS HZ3 H 1 7.159 . . 1 . . 607 . A 6 LYS HZ3 . 36070 1 35 . 1 1 6 6 LYS CA C 13 61.846 0.128 . 1 . . 150 . A 6 LYS CA . 36070 1 36 . 1 1 6 6 LYS CB C 13 32.928 . . 1 . . 151 . A 6 LYS CB . 36070 1 37 . 1 1 6 6 LYS N N 15 122.097 0.153 . 1 . . 149 . A 6 LYS N . 36070 1 38 . 1 1 7 7 ASP H H 1 8.411 0.01 . 1 . . 142 . A 7 ASP H . 36070 1 39 . 1 1 7 7 ASP HA H 1 4.178 0.015 . 1 . . 493 . A 7 ASP HA . 36070 1 40 . 1 1 7 7 ASP HB2 H 1 2.500 . . 1 . . 499 . A 7 ASP HB2 . 36070 1 41 . 1 1 7 7 ASP HB3 H 1 2.500 . . 1 . . 498 . A 7 ASP HB3 . 36070 1 42 . 1 1 7 7 ASP CA C 13 56.330 0.145 . 1 . . 144 . A 7 ASP CA . 36070 1 43 . 1 1 7 7 ASP N N 15 125.556 0.157 . 1 . . 143 . A 7 ASP N . 36070 1 44 . 1 1 8 8 VAL H H 1 8.291 0.018 . 1 . . 99 . A 8 VAL H . 36070 1 45 . 1 1 8 8 VAL HA H 1 3.711 0.021 . 1 . . 332 . A 8 VAL HA . 36070 1 46 . 1 1 8 8 VAL HB H 1 1.540 0.009 . 1 . . 497 . A 8 VAL HB . 36070 1 47 . 1 1 8 8 VAL HG11 H 1 0.667 . . 2 . . 334 . A 8 VAL HG11 . 36070 1 48 . 1 1 8 8 VAL HG12 H 1 0.667 . . 2 . . 334 . A 8 VAL HG12 . 36070 1 49 . 1 1 8 8 VAL HG13 H 1 0.667 . . 2 . . 334 . A 8 VAL HG13 . 36070 1 50 . 1 1 8 8 VAL HG21 H 1 0.312 0.013 . 2 . . 333 . A 8 VAL HG21 . 36070 1 51 . 1 1 8 8 VAL HG22 H 1 0.312 0.013 . 2 . . 333 . A 8 VAL HG22 . 36070 1 52 . 1 1 8 8 VAL HG23 H 1 0.312 0.013 . 2 . . 333 . A 8 VAL HG23 . 36070 1 53 . 1 1 8 8 VAL CA C 13 61.758 . . 1 . . 101 . A 8 VAL CA . 36070 1 54 . 1 1 8 8 VAL N N 15 114.106 0.138 . 1 . . 100 . A 8 VAL N . 36070 1 55 . 1 1 9 9 LYS H H 1 8.547 0.012 . 1 . . 281 . A 9 LYS H . 36070 1 56 . 1 1 9 9 LYS HA H 1 4.377 0.025 . 1 . . 613 . A 9 LYS HA . 36070 1 57 . 1 1 9 9 LYS HB2 H 1 1.778 0.002 . 1 . . 616 . A 9 LYS HB2 . 36070 1 58 . 1 1 9 9 LYS HB3 H 1 1.777 0.002 . 1 . . 617 . A 9 LYS HB3 . 36070 1 59 . 1 1 9 9 LYS HG2 H 1 1.410 . . 1 . . 504 . A 9 LYS HG2 . 36070 1 60 . 1 1 9 9 LYS HG3 H 1 1.410 . . 1 . . 505 . A 9 LYS HG3 . 36070 1 61 . 1 1 9 9 LYS HD2 H 1 1.675 0.021 . 1 . . 502 . A 9 LYS HD2 . 36070 1 62 . 1 1 9 9 LYS HD3 H 1 1.675 0.021 . 1 . . 503 . A 9 LYS HD3 . 36070 1 63 . 1 1 9 9 LYS HE2 H 1 2.936 . . 1 . . 500 . A 9 LYS HE2 . 36070 1 64 . 1 1 9 9 LYS HE3 H 1 2.936 . . 1 . . 501 . A 9 LYS HE3 . 36070 1 65 . 1 1 9 9 LYS CA C 13 56.165 0.156 . 1 . . 487 . A 9 LYS CA . 36070 1 66 . 1 1 9 9 LYS CB C 13 32.829 0.053 . 1 . . 482 . A 9 LYS CB . 36070 1 67 . 1 1 9 9 LYS CG C 13 24.561 . . 1 . . 486 . A 9 LYS CG . 36070 1 68 . 1 1 9 9 LYS CD C 13 28.875 . . 1 . . 485 . A 9 LYS CD . 36070 1 69 . 1 1 9 9 LYS CE C 13 41.995 . . 1 . . 484 . A 9 LYS CE . 36070 1 70 . 1 1 9 9 LYS N N 15 126.060 0.105 . 1 . . 282 . A 9 LYS N . 36070 1 71 . 1 1 10 10 TYR H H 1 8.254 0.012 . 1 . . 178 . A 10 TYR H . 36070 1 72 . 1 1 10 10 TYR HA H 1 4.566 0.023 . 1 . . 507 . A 10 TYR HA . 36070 1 73 . 1 1 10 10 TYR HB2 H 1 2.321 0.009 . 1 . . 375 . A 10 TYR HB2 . 36070 1 74 . 1 1 10 10 TYR HB3 H 1 2.789 0.019 . 1 . . 508 . A 10 TYR HB3 . 36070 1 75 . 1 1 10 10 TYR HD1 H 1 6.935 0.014 . 3 . . 614 . A 10 TYR HD1 . 36070 1 76 . 1 1 10 10 TYR HD2 H 1 6.935 0.014 . 3 . . 614 . A 10 TYR HD2 . 36070 1 77 . 1 1 10 10 TYR HE1 H 1 6.696 . . 3 . . 615 . A 10 TYR HE1 . 36070 1 78 . 1 1 10 10 TYR HE2 H 1 6.696 . . 3 . . 615 . A 10 TYR HE2 . 36070 1 79 . 1 1 10 10 TYR CA C 13 54.285 0.054 . 1 . . 180 . A 10 TYR CA . 36070 1 80 . 1 1 10 10 TYR CB C 13 41.139 0.13 . 1 . . 181 . A 10 TYR CB . 36070 1 81 . 1 1 10 10 TYR N N 15 121.231 0.164 . 1 . . 179 . A 10 TYR N . 36070 1 82 . 1 1 11 11 TYR H H 1 8.802 0.006 . 1 . . 120 . A 11 TYR H . 36070 1 83 . 1 1 11 11 TYR HA H 1 5.236 0.02 . 1 . . 506 . A 11 TYR HA . 36070 1 84 . 1 1 11 11 TYR HB2 H 1 3.163 0.017 . 2 . . 317 . A 11 TYR HB2 . 36070 1 85 . 1 1 11 11 TYR HB3 H 1 2.506 0.018 . 2 . . 318 . A 11 TYR HB3 . 36070 1 86 . 1 1 11 11 TYR HD1 H 1 6.942 0.018 . 3 . . 618 . A 11 TYR HD1 . 36070 1 87 . 1 1 11 11 TYR HD2 H 1 6.942 0.018 . 3 . . 618 . A 11 TYR HD2 . 36070 1 88 . 1 1 11 11 TYR HE1 H 1 6.584 0.02 . 3 . . 619 . A 11 TYR HE1 . 36070 1 89 . 1 1 11 11 TYR HE2 H 1 6.584 0.02 . 3 . . 619 . A 11 TYR HE2 . 36070 1 90 . 1 1 11 11 TYR CA C 13 56.727 0.032 . 1 . . 123 . A 11 TYR CA . 36070 1 91 . 1 1 11 11 TYR CB C 13 42.695 0.039 . 1 . . 122 . A 11 TYR CB . 36070 1 92 . 1 1 11 11 TYR N N 15 118.803 0.129 . 1 . . 121 . A 11 TYR N . 36070 1 93 . 1 1 12 12 THR H H 1 9.489 0.015 . 1 . . 5 . A 12 THR H . 36070 1 94 . 1 1 12 12 THR HA H 1 4.659 0.01 . 1 . . 316 . A 12 THR HA . 36070 1 95 . 1 1 12 12 THR HB H 1 4.084 0.03 . 1 . . 620 . A 12 THR HB . 36070 1 96 . 1 1 12 12 THR HG1 H 1 4.917 0.027 . 1 . . 509 . A 12 THR HG1 . 36070 1 97 . 1 1 12 12 THR HG21 H 1 1.240 0.021 . 1 . . 490 . A 12 THR HG21 . 36070 1 98 . 1 1 12 12 THR HG22 H 1 1.240 0.021 . 1 . . 490 . A 12 THR HG22 . 36070 1 99 . 1 1 12 12 THR HG23 H 1 1.240 0.021 . 1 . . 490 . A 12 THR HG23 . 36070 1 100 . 1 1 12 12 THR CA C 13 60.549 0.072 . 1 . . 7 . A 12 THR CA . 36070 1 101 . 1 1 12 12 THR CB C 13 70.422 0.092 . 1 . . 8 . A 12 THR CB . 36070 1 102 . 1 1 12 12 THR CG2 C 13 22.425 . . 1 . . 314 . A 12 THR CG2 . 36070 1 103 . 1 1 12 12 THR N N 15 115.754 0.101 . 1 . . 6 . A 12 THR N . 36070 1 104 . 1 1 13 13 LEU H H 1 9.790 0.007 . 1 . . 9 . A 13 LEU H . 36070 1 105 . 1 1 13 13 LEU HA H 1 3.011 0.004 . 1 . . 412 . A 13 LEU HA . 36070 1 106 . 1 1 13 13 LEU HB2 H 1 1.687 0.022 . 1 . . 413 . A 13 LEU HB2 . 36070 1 107 . 1 1 13 13 LEU HB3 H 1 1.687 0.022 . 1 . . 411 . A 13 LEU HB3 . 36070 1 108 . 1 1 13 13 LEU HG H 1 1.775 . . 1 . . 621 . A 13 LEU HG . 36070 1 109 . 1 1 13 13 LEU HD11 H 1 0.942 0.017 . 1 . . 410 . A 13 LEU HD11 . 36070 1 110 . 1 1 13 13 LEU HD12 H 1 0.942 0.017 . 1 . . 410 . A 13 LEU HD12 . 36070 1 111 . 1 1 13 13 LEU HD13 H 1 0.942 0.017 . 1 . . 410 . A 13 LEU HD13 . 36070 1 112 . 1 1 13 13 LEU HD21 H 1 0.978 0.019 . 1 . . 414 . A 13 LEU HD21 . 36070 1 113 . 1 1 13 13 LEU HD22 H 1 0.978 0.019 . 1 . . 414 . A 13 LEU HD22 . 36070 1 114 . 1 1 13 13 LEU HD23 H 1 0.978 0.019 . 1 . . 414 . A 13 LEU HD23 . 36070 1 115 . 1 1 13 13 LEU CA C 13 58.215 0.097 . 1 . . 11 . A 13 LEU CA . 36070 1 116 . 1 1 13 13 LEU CB C 13 41.790 0.054 . 1 . . 286 . A 13 LEU CB . 36070 1 117 . 1 1 13 13 LEU CD2 C 13 24.971 . . 1 . . 405 . A 13 LEU CD2 . 36070 1 118 . 1 1 13 13 LEU N N 15 123.647 0.14 . 1 . . 10 . A 13 LEU N . 36070 1 119 . 1 1 14 14 GLU H H 1 8.492 0.014 . 1 . . 76 . A 14 GLU H . 36070 1 120 . 1 1 14 14 GLU HA H 1 4.033 0.007 . 1 . . 409 . A 14 GLU HA . 36070 1 121 . 1 1 14 14 GLU HB2 H 1 2.074 0.022 . 1 . . 622 . A 14 GLU HB2 . 36070 1 122 . 1 1 14 14 GLU HB3 H 1 2.074 0.022 . 1 . . 623 . A 14 GLU HB3 . 36070 1 123 . 1 1 14 14 GLU HG2 H 1 2.245 . . 1 . . 510 . A 14 GLU HG2 . 36070 1 124 . 1 1 14 14 GLU HG3 H 1 2.245 . . 1 . . 511 . A 14 GLU HG3 . 36070 1 125 . 1 1 14 14 GLU CA C 13 59.536 0.043 . 1 . . 78 . A 14 GLU CA . 36070 1 126 . 1 1 14 14 GLU CB C 13 29.448 0.06 . 1 . . 244 . A 14 GLU CB . 36070 1 127 . 1 1 14 14 GLU CG C 13 36.302 . . 1 . . 376 . A 14 GLU CG . 36070 1 128 . 1 1 14 14 GLU N N 15 117.595 0.159 . 1 . . 77 . A 14 GLU N . 36070 1 129 . 1 1 15 15 GLU H H 1 7.836 0.008 . 1 . . 67 . A 15 GLU H . 36070 1 130 . 1 1 15 15 GLU HA H 1 4.138 0.023 . 1 . . 377 . A 15 GLU HA . 36070 1 131 . 1 1 15 15 GLU HB2 H 1 2.074 0.022 . 1 . . 624 . A 15 GLU HB2 . 36070 1 132 . 1 1 15 15 GLU HB3 H 1 2.074 0.022 . 1 . . 625 . A 15 GLU HB3 . 36070 1 133 . 1 1 15 15 GLU HG2 H 1 2.212 0.009 . 1 . . 513 . A 15 GLU HG2 . 36070 1 134 . 1 1 15 15 GLU HG3 H 1 2.212 0.009 . 1 . . 512 . A 15 GLU HG3 . 36070 1 135 . 1 1 15 15 GLU CA C 13 59.374 0.065 . 1 . . 287 . A 15 GLU CA . 36070 1 136 . 1 1 15 15 GLU CB C 13 29.809 0.136 . 1 . . 288 . A 15 GLU CB . 36070 1 137 . 1 1 15 15 GLU CG C 13 36.741 . . 1 . . 934 . A 15 GLU CG . 36070 1 138 . 1 1 15 15 GLU N N 15 119.475 0.183 . 1 . . 68 . A 15 GLU N . 36070 1 139 . 1 1 16 16 ILE H H 1 8.557 0.014 . 1 . . 202 . A 16 ILE H . 36070 1 140 . 1 1 16 16 ILE HA H 1 4.811 0.002 . 1 . . 626 . A 16 ILE HA . 36070 1 141 . 1 1 16 16 ILE HB H 1 2.105 0.011 . 1 . . 800 . A 16 ILE HB . 36070 1 142 . 1 1 16 16 ILE HG12 H 1 1.382 0.024 . 1 . . 798 . A 16 ILE HG12 . 36070 1 143 . 1 1 16 16 ILE HG13 H 1 1.374 0.023 . 1 . . 799 . A 16 ILE HG13 . 36070 1 144 . 1 1 16 16 ILE HD11 H 1 0.915 0.014 . 1 . . 807 . A 16 ILE HD11 . 36070 1 145 . 1 1 16 16 ILE HD12 H 1 0.915 0.014 . 1 . . 807 . A 16 ILE HD12 . 36070 1 146 . 1 1 16 16 ILE HD13 H 1 0.915 0.014 . 1 . . 807 . A 16 ILE HD13 . 36070 1 147 . 1 1 16 16 ILE CA C 13 65.373 0.04 . 1 . . 204 . A 16 ILE CA . 36070 1 148 . 1 1 16 16 ILE N N 15 121.802 0.184 . 1 . . 203 . A 16 ILE N . 36070 1 149 . 1 1 17 17 GLN H H 1 8.168 0.006 . 1 . . 802 . A 17 GLN H . 36070 1 150 . 1 1 17 17 GLN HA H 1 4.903 . . 1 . . 630 . A 17 GLN HA . 36070 1 151 . 1 1 17 17 GLN HG2 H 1 2.381 . . 1 . . 803 . A 17 GLN HG2 . 36070 1 152 . 1 1 17 17 GLN HG3 H 1 2.381 . . 1 . . 804 . A 17 GLN HG3 . 36070 1 153 . 1 1 18 18 LYS HA H 1 4.541 0.01 . 1 . . 379 . A 18 LYS HA . 36070 1 154 . 1 1 18 18 LYS HB2 H 1 1.769 0.005 . 1 . . 515 . A 18 LYS HB2 . 36070 1 155 . 1 1 18 18 LYS HB3 H 1 1.769 0.005 . 1 . . 516 . A 18 LYS HB3 . 36070 1 156 . 1 1 18 18 LYS HG2 H 1 0.916 . . 1 . . 519 . A 18 LYS HG2 . 36070 1 157 . 1 1 18 18 LYS HG3 H 1 0.916 . . 1 . . 520 . A 18 LYS HG3 . 36070 1 158 . 1 1 18 18 LYS HD2 H 1 1.508 . . 1 . . 518 . A 18 LYS HD2 . 36070 1 159 . 1 1 18 18 LYS HD3 H 1 1.508 . . 1 . . 517 . A 18 LYS HD3 . 36070 1 160 . 1 1 18 18 LYS HE2 H 1 2.655 . . 1 . . 514 . A 18 LYS HE2 . 36070 1 161 . 1 1 18 18 LYS HE3 H 1 2.655 . . 1 . . 398 . A 18 LYS HE3 . 36070 1 162 . 1 1 18 18 LYS CA C 13 54.451 0.077 . 1 . . 935 . A 18 LYS CA . 36070 1 163 . 1 1 19 19 HIS H H 1 8.182 0.008 . 1 . . 167 . A 19 HIS H . 36070 1 164 . 1 1 19 19 HIS HA H 1 4.283 0.023 . 1 . . 397 . A 19 HIS HA . 36070 1 165 . 1 1 19 19 HIS HB2 H 1 2.705 0.017 . 1 . . 627 . A 19 HIS HB2 . 36070 1 166 . 1 1 19 19 HIS HB3 H 1 2.705 0.017 . 1 . . 628 . A 19 HIS HB3 . 36070 1 167 . 1 1 19 19 HIS HD1 H 1 5.825 . . 1 . . 805 . A 19 HIS HD1 . 36070 1 168 . 1 1 19 19 HIS HE1 H 1 7.777 0.001 . 1 . . 629 . A 19 HIS HE1 . 36070 1 169 . 1 1 19 19 HIS CA C 13 56.286 0.124 . 1 . . 169 . A 19 HIS CA . 36070 1 170 . 1 1 19 19 HIS CB C 13 32.922 0.174 . 1 . . 170 . A 19 HIS CB . 36070 1 171 . 1 1 19 19 HIS N N 15 120.712 0.14 . 1 . . 168 . A 19 HIS N . 36070 1 172 . 1 1 20 20 LYS H H 1 8.603 0.015 . 1 . . 196 . A 20 LYS H . 36070 1 173 . 1 1 20 20 LYS HA H 1 3.930 0.021 . 1 . . 521 . A 20 LYS HA . 36070 1 174 . 1 1 20 20 LYS HB2 H 1 1.946 0.02 . 1 . . 523 . A 20 LYS HB2 . 36070 1 175 . 1 1 20 20 LYS HB3 H 1 1.946 0.02 . 1 . . 522 . A 20 LYS HB3 . 36070 1 176 . 1 1 20 20 LYS HG2 H 1 1.429 0.013 . 1 . . 527 . A 20 LYS HG2 . 36070 1 177 . 1 1 20 20 LYS HG3 H 1 1.429 0.013 . 1 . . 526 . A 20 LYS HG3 . 36070 1 178 . 1 1 20 20 LYS HD2 H 1 1.680 0.011 . 1 . . 525 . A 20 LYS HD2 . 36070 1 179 . 1 1 20 20 LYS HD3 H 1 1.680 0.011 . 1 . . 524 . A 20 LYS HD3 . 36070 1 180 . 1 1 20 20 LYS CA C 13 54.113 0.088 . 1 . . 198 . A 20 LYS CA . 36070 1 181 . 1 1 20 20 LYS CB C 13 33.305 0.099 . 1 . . 299 . A 20 LYS CB . 36070 1 182 . 1 1 20 20 LYS N N 15 122.250 0.16 . 1 . . 197 . A 20 LYS N . 36070 1 183 . 1 1 21 21 ASP H H 1 8.080 0.007 . 1 . . 163 . A 21 ASP H . 36070 1 184 . 1 1 21 21 ASP HA H 1 4.898 0.017 . 1 . . 478 . A 21 ASP HA . 36070 1 185 . 1 1 21 21 ASP HB2 H 1 2.657 0.017 . 1 . . 631 . A 21 ASP HB2 . 36070 1 186 . 1 1 21 21 ASP HB3 H 1 2.657 0.017 . 1 . . 632 . A 21 ASP HB3 . 36070 1 187 . 1 1 21 21 ASP CA C 13 52.802 0.041 . 1 . . 165 . A 21 ASP CA . 36070 1 188 . 1 1 21 21 ASP CB C 13 43.182 0.039 . 1 . . 166 . A 21 ASP CB . 36070 1 189 . 1 1 21 21 ASP N N 15 120.377 0.174 . 1 . . 164 . A 21 ASP N . 36070 1 190 . 1 1 22 22 SER H H 1 8.441 0.008 . 1 . . 277 . A 22 SER H . 36070 1 191 . 1 1 22 22 SER HA H 1 3.974 0.024 . 1 . . 634 . A 22 SER HA . 36070 1 192 . 1 1 22 22 SER HB2 H 1 4.054 . . 1 . . 809 . A 22 SER HB2 . 36070 1 193 . 1 1 22 22 SER HG H 1 5.502 . . 1 . . 806 . A 22 SER HG . 36070 1 194 . 1 1 22 22 SER CA C 13 60.844 0.036 . 1 . . 240 . A 22 SER CA . 36070 1 195 . 1 1 22 22 SER CB C 13 62.669 . . 1 . . 279 . A 22 SER CB . 36070 1 196 . 1 1 22 22 SER N N 15 114.158 0.225 . 1 . . 278 . A 22 SER N . 36070 1 197 . 1 1 23 23 LYS H H 1 8.130 0.013 . 1 . . 171 . A 23 LYS H . 36070 1 198 . 1 1 23 23 LYS HA H 1 4.190 0.02 . 1 . . 386 . A 23 LYS HA . 36070 1 199 . 1 1 23 23 LYS HB2 H 1 1.794 0.007 . 2 . . 636 . A 23 LYS HB2 . 36070 1 200 . 1 1 23 23 LYS HB3 H 1 1.990 0.001 . 2 . . 637 . A 23 LYS HB3 . 36070 1 201 . 1 1 23 23 LYS HG2 H 1 1.454 0.014 . 1 . . 452 . A 23 LYS HG2 . 36070 1 202 . 1 1 23 23 LYS HG3 H 1 1.454 0.014 . 1 . . 451 . A 23 LYS HG3 . 36070 1 203 . 1 1 23 23 LYS HD2 H 1 1.970 0.024 . 2 . . 639 . A 23 LYS HD2 . 36070 1 204 . 1 1 23 23 LYS HD3 H 1 1.721 0.007 . 2 . . 450 . A 23 LYS HD3 . 36070 1 205 . 1 1 23 23 LYS HE2 H 1 2.954 0.025 . 1 . . 448 . A 23 LYS HE2 . 36070 1 206 . 1 1 23 23 LYS HE3 H 1 2.954 0.025 . 1 . . 449 . A 23 LYS HE3 . 36070 1 207 . 1 1 23 23 LYS HZ1 H 1 7.017 0.024 . 1 . . 638 . A 23 LYS HZ1 . 36070 1 208 . 1 1 23 23 LYS HZ2 H 1 7.017 0.024 . 1 . . 638 . A 23 LYS HZ2 . 36070 1 209 . 1 1 23 23 LYS HZ3 H 1 7.017 0.024 . 1 . . 638 . A 23 LYS HZ3 . 36070 1 210 . 1 1 23 23 LYS CA C 13 57.552 0.079 . 1 . . 173 . A 23 LYS CA . 36070 1 211 . 1 1 23 23 LYS CB C 13 32.103 0.122 . 1 . . 174 . A 23 LYS CB . 36070 1 212 . 1 1 23 23 LYS CG C 13 25.083 . . 1 . . 446 . A 23 LYS CG . 36070 1 213 . 1 1 23 23 LYS CD C 13 28.738 . . 1 . . 445 . A 23 LYS CD . 36070 1 214 . 1 1 23 23 LYS CE C 13 42.342 . . 1 . . 444 . A 23 LYS CE . 36070 1 215 . 1 1 23 23 LYS N N 15 121.345 0.126 . 1 . . 172 . A 23 LYS N . 36070 1 216 . 1 1 24 24 SER H H 1 7.627 0.013 . 1 . . 102 . A 24 SER H . 36070 1 217 . 1 1 24 24 SER HA H 1 4.831 0.023 . 1 . . 447 . A 24 SER HA . 36070 1 218 . 1 1 24 24 SER HB2 H 1 3.927 0.017 . 1 . . 641 . A 24 SER HB2 . 36070 1 219 . 1 1 24 24 SER HB3 H 1 3.927 0.017 . 1 . . 640 . A 24 SER HB3 . 36070 1 220 . 1 1 24 24 SER CA C 13 57.719 0.035 . 1 . . 241 . A 24 SER CA . 36070 1 221 . 1 1 24 24 SER CB C 13 62.452 0.038 . 1 . . 104 . A 24 SER CB . 36070 1 222 . 1 1 24 24 SER N N 15 114.009 0.112 . 1 . . 103 . A 24 SER N . 36070 1 223 . 1 1 25 25 THR H H 1 9.373 0.01 . 1 . . 15 . A 25 THR H . 36070 1 224 . 1 1 25 25 THR HA H 1 4.837 0.021 . 1 . . 643 . A 25 THR HA . 36070 1 225 . 1 1 25 25 THR HB H 1 3.917 0.02 . 1 . . 528 . A 25 THR HB . 36070 1 226 . 1 1 25 25 THR HG1 H 1 4.416 0.009 . 1 . . 642 . A 25 THR HG1 . 36070 1 227 . 1 1 25 25 THR HG21 H 1 1.167 0.012 . 1 . . 529 . A 25 THR HG21 . 36070 1 228 . 1 1 25 25 THR HG22 H 1 1.167 0.012 . 1 . . 529 . A 25 THR HG22 . 36070 1 229 . 1 1 25 25 THR HG23 H 1 1.167 0.012 . 1 . . 529 . A 25 THR HG23 . 36070 1 230 . 1 1 25 25 THR CA C 13 61.835 0.026 . 1 . . 17 . A 25 THR CA . 36070 1 231 . 1 1 25 25 THR CB C 13 71.214 0.036 . 1 . . 248 . A 25 THR CB . 36070 1 232 . 1 1 25 25 THR CG2 C 13 22.404 . . 1 . . 322 . A 25 THR CG2 . 36070 1 233 . 1 1 25 25 THR N N 15 125.280 0.196 . 1 . . 16 . A 25 THR N . 36070 1 234 . 1 1 26 26 TRP H H 1 8.963 0.015 . 1 . . 18 . A 26 TRP H . 36070 1 235 . 1 1 26 26 TRP HA H 1 6.185 0.012 . 1 . . 323 . A 26 TRP HA . 36070 1 236 . 1 1 26 26 TRP HB2 H 1 2.922 0.015 . 2 . . 530 . A 26 TRP HB2 . 36070 1 237 . 1 1 26 26 TRP HB3 H 1 3.276 0.015 . 2 . . 644 . A 26 TRP HB3 . 36070 1 238 . 1 1 26 26 TRP HD1 H 1 6.937 0.022 . 1 . . 645 . A 26 TRP HD1 . 36070 1 239 . 1 1 26 26 TRP HE3 H 1 6.670 . . 1 . . 646 . A 26 TRP HE3 . 36070 1 240 . 1 1 26 26 TRP CA C 13 52.457 0.113 . 1 . . 20 . A 26 TRP CA . 36070 1 241 . 1 1 26 26 TRP CB C 13 32.464 0.013 . 1 . . 289 . A 26 TRP CB . 36070 1 242 . 1 1 26 26 TRP N N 15 127.459 0.118 . 1 . . 19 . A 26 TRP N . 36070 1 243 . 1 1 27 27 VAL H H 1 8.940 0.012 . 1 . . 117 . A 27 VAL H . 36070 1 244 . 1 1 27 27 VAL HA H 1 4.861 0.018 . 1 . . 399 . A 27 VAL HA . 36070 1 245 . 1 1 27 27 VAL HB H 1 2.088 0.028 . 1 . . 633 . A 27 VAL HB . 36070 1 246 . 1 1 27 27 VAL HG21 H 1 0.836 0.022 . 1 . . 356 . A 27 VAL HG21 . 36070 1 247 . 1 1 27 27 VAL HG22 H 1 0.836 0.022 . 1 . . 356 . A 27 VAL HG22 . 36070 1 248 . 1 1 27 27 VAL HG23 H 1 0.836 0.022 . 1 . . 356 . A 27 VAL HG23 . 36070 1 249 . 1 1 27 27 VAL CA C 13 59.294 0.049 . 1 . . 119 . A 27 VAL CA . 36070 1 250 . 1 1 27 27 VAL CG1 C 13 20.450 . . 2 . . 350 . A 27 VAL CG1 . 36070 1 251 . 1 1 27 27 VAL CG2 C 13 22.415 . . 2 . . 349 . A 27 VAL CG2 . 36070 1 252 . 1 1 27 27 VAL N N 15 115.022 0.136 . 1 . . 118 . A 27 VAL N . 36070 1 253 . 1 1 28 28 ILE H H 1 8.740 0.017 . 1 . . 134 . A 28 ILE H . 36070 1 254 . 1 1 28 28 ILE HA H 1 5.291 0.023 . 1 . . 355 . A 28 ILE HA . 36070 1 255 . 1 1 28 28 ILE HB H 1 1.819 0.015 . 1 . . 647 . A 28 ILE HB . 36070 1 256 . 1 1 28 28 ILE HG21 H 1 0.927 0.019 . 1 . . 535 . A 28 ILE HG21 . 36070 1 257 . 1 1 28 28 ILE HG22 H 1 0.927 0.019 . 1 . . 535 . A 28 ILE HG22 . 36070 1 258 . 1 1 28 28 ILE HG23 H 1 0.927 0.019 . 1 . . 535 . A 28 ILE HG23 . 36070 1 259 . 1 1 28 28 ILE HD11 H 1 0.985 . . 1 . . 936 . A 28 ILE HD11 . 36070 1 260 . 1 1 28 28 ILE HD12 H 1 0.985 . . 1 . . 936 . A 28 ILE HD12 . 36070 1 261 . 1 1 28 28 ILE HD13 H 1 0.985 . . 1 . . 936 . A 28 ILE HD13 . 36070 1 262 . 1 1 28 28 ILE CA C 13 59.870 0.221 . 1 . . 256 . A 28 ILE CA . 36070 1 263 . 1 1 28 28 ILE N N 15 122.956 0.128 . 1 . . 135 . A 28 ILE N . 36070 1 264 . 1 1 29 29 LEU H H 1 9.284 0.012 . 1 . . 37 . A 29 LEU H . 36070 1 265 . 1 1 29 29 LEU HA H 1 4.690 0.02 . 1 . . 320 . A 29 LEU HA . 36070 1 266 . 1 1 29 29 LEU HB2 H 1 1.749 0.016 . 1 . . 649 . A 29 LEU HB2 . 36070 1 267 . 1 1 29 29 LEU HB3 H 1 1.749 0.016 . 1 . . 650 . A 29 LEU HB3 . 36070 1 268 . 1 1 29 29 LEU HG H 1 1.577 0.002 . 1 . . 648 . A 29 LEU HG . 36070 1 269 . 1 1 29 29 LEU HD11 H 1 0.940 . . 1 . . 654 . A 29 LEU HD11 . 36070 1 270 . 1 1 29 29 LEU HD12 H 1 0.940 . . 1 . . 654 . A 29 LEU HD12 . 36070 1 271 . 1 1 29 29 LEU HD13 H 1 0.940 . . 1 . . 654 . A 29 LEU HD13 . 36070 1 272 . 1 1 29 29 LEU HD21 H 1 0.929 0.021 . 1 . . 653 . A 29 LEU HD21 . 36070 1 273 . 1 1 29 29 LEU HD22 H 1 0.929 0.021 . 1 . . 653 . A 29 LEU HD22 . 36070 1 274 . 1 1 29 29 LEU HD23 H 1 0.929 0.021 . 1 . . 653 . A 29 LEU HD23 . 36070 1 275 . 1 1 29 29 LEU CA C 13 53.892 0.003 . 1 . . 290 . A 29 LEU CA . 36070 1 276 . 1 1 29 29 LEU N N 15 128.155 0.14 . 1 . . 38 . A 29 LEU N . 36070 1 277 . 1 1 30 30 HIS H H 1 9.333 0.015 . 1 . . 35 . A 30 HIS H . 36070 1 278 . 1 1 30 30 HIS HA H 1 3.931 0.022 . 1 . . 536 . A 30 HIS HA . 36070 1 279 . 1 1 30 30 HIS HB2 H 1 2.288 0.014 . 2 . . 655 . A 30 HIS HB2 . 36070 1 280 . 1 1 30 30 HIS HB3 H 1 3.291 . . 2 . . 656 . A 30 HIS HB3 . 36070 1 281 . 1 1 30 30 HIS HD1 H 1 6.697 0.027 . 1 . . 652 . A 30 HIS HD1 . 36070 1 282 . 1 1 30 30 HIS HD2 H 1 6.916 0.004 . 1 . . 651 . A 30 HIS HD2 . 36070 1 283 . 1 1 30 30 HIS HE1 H 1 7.834 . . 1 . . 657 . A 30 HIS HE1 . 36070 1 284 . 1 1 30 30 HIS CA C 13 56.594 0.209 . 1 . . 280 . A 30 HIS CA . 36070 1 285 . 1 1 30 30 HIS CB C 13 30.270 . . 1 . . 291 . A 30 HIS CB . 36070 1 286 . 1 1 30 30 HIS N N 15 126.010 0.18 . 1 . . 36 . A 30 HIS N . 36070 1 287 . 1 1 31 31 HIS H H 1 8.380 0.011 . 1 . . 90 . A 31 HIS H . 36070 1 288 . 1 1 31 31 HIS HA H 1 4.043 0.019 . 1 . . 428 . A 31 HIS HA . 36070 1 289 . 1 1 31 31 HIS HB2 H 1 2.980 0.01 . 2 . . 658 . A 31 HIS HB2 . 36070 1 290 . 1 1 31 31 HIS HB3 H 1 2.540 0.013 . 2 . . 475 . A 31 HIS HB3 . 36070 1 291 . 1 1 31 31 HIS HD1 H 1 5.802 . . 1 . . 808 . A 31 HIS HD1 . 36070 1 292 . 1 1 31 31 HIS CA C 13 57.655 0.059 . 1 . . 92 . A 31 HIS CA . 36070 1 293 . 1 1 31 31 HIS CB C 13 28.001 0.024 . 1 . . 937 . A 31 HIS CB . 36070 1 294 . 1 1 31 31 HIS N N 15 116.740 0.139 . 1 . . 91 . A 31 HIS N . 36070 1 295 . 1 1 32 32 LYS H H 1 7.325 0.011 . 1 . . 47 . A 32 LYS H . 36070 1 296 . 1 1 32 32 LYS HA H 1 4.160 0.022 . 1 . . 474 . A 32 LYS HA . 36070 1 297 . 1 1 32 32 LYS HB2 H 1 1.752 0.025 . 1 . . 660 . A 32 LYS HB2 . 36070 1 298 . 1 1 32 32 LYS HB3 H 1 1.756 0.018 . 1 . . 659 . A 32 LYS HB3 . 36070 1 299 . 1 1 32 32 LYS HG2 H 1 1.566 . . 1 . . 542 . A 32 LYS HG2 . 36070 1 300 . 1 1 32 32 LYS HG3 H 1 1.566 . . 1 . . 543 . A 32 LYS HG3 . 36070 1 301 . 1 1 32 32 LYS HD2 H 1 1.682 0.025 . 1 . . 540 . A 32 LYS HD2 . 36070 1 302 . 1 1 32 32 LYS HD3 H 1 1.682 0.025 . 1 . . 541 . A 32 LYS HD3 . 36070 1 303 . 1 1 32 32 LYS HE2 H 1 2.525 0.017 . 1 . . 539 . A 32 LYS HE2 . 36070 1 304 . 1 1 32 32 LYS HE3 H 1 2.525 0.017 . 1 . . 538 . A 32 LYS HE3 . 36070 1 305 . 1 1 32 32 LYS CA C 13 57.088 0.106 . 1 . . 50 . A 32 LYS CA . 36070 1 306 . 1 1 32 32 LYS CB C 13 31.875 . . 1 . . 49 . A 32 LYS CB . 36070 1 307 . 1 1 32 32 LYS CD C 13 29.224 . . 1 . . 364 . A 32 LYS CD . 36070 1 308 . 1 1 32 32 LYS N N 15 116.280 0.134 . 1 . . 48 . A 32 LYS N . 36070 1 309 . 1 1 33 33 VAL H H 1 8.565 0.009 . 1 . . 199 . A 33 VAL H . 36070 1 310 . 1 1 33 33 VAL HA H 1 4.645 0.02 . 1 . . 537 . A 33 VAL HA . 36070 1 311 . 1 1 33 33 VAL HB H 1 2.193 0.012 . 1 . . 662 . A 33 VAL HB . 36070 1 312 . 1 1 33 33 VAL HG11 H 1 0.316 0.013 . 2 . . 545 . A 33 VAL HG11 . 36070 1 313 . 1 1 33 33 VAL HG12 H 1 0.316 0.013 . 2 . . 545 . A 33 VAL HG12 . 36070 1 314 . 1 1 33 33 VAL HG13 H 1 0.316 0.013 . 2 . . 545 . A 33 VAL HG13 . 36070 1 315 . 1 1 33 33 VAL HG21 H 1 0.754 0.008 . 2 . . 544 . A 33 VAL HG21 . 36070 1 316 . 1 1 33 33 VAL HG22 H 1 0.754 0.008 . 2 . . 544 . A 33 VAL HG22 . 36070 1 317 . 1 1 33 33 VAL HG23 H 1 0.754 0.008 . 2 . . 544 . A 33 VAL HG23 . 36070 1 318 . 1 1 33 33 VAL CA C 13 61.270 0.065 . 1 . . 201 . A 33 VAL CA . 36070 1 319 . 1 1 33 33 VAL CB C 13 38.874 . . 1 . . 245 . A 33 VAL CB . 36070 1 320 . 1 1 33 33 VAL N N 15 121.738 0.134 . 1 . . 200 . A 33 VAL N . 36070 1 321 . 1 1 34 34 TYR H H 1 9.529 0.015 . 1 . . 12 . A 34 TYR H . 36070 1 322 . 1 1 34 34 TYR HA H 1 5.049 0.008 . 1 . . 319 . A 34 TYR HA . 36070 1 323 . 1 1 34 34 TYR HB2 H 1 2.274 0.027 . 2 . . 547 . A 34 TYR HB2 . 36070 1 324 . 1 1 34 34 TYR HB3 H 1 2.788 0.03 . 2 . . 546 . A 34 TYR HB3 . 36070 1 325 . 1 1 34 34 TYR HD1 H 1 6.929 0.021 . 3 . . 661 . A 34 TYR HD1 . 36070 1 326 . 1 1 34 34 TYR HD2 H 1 6.929 0.021 . 3 . . 661 . A 34 TYR HD2 . 36070 1 327 . 1 1 34 34 TYR HE1 H 1 6.710 0.016 . 3 . . 663 . A 34 TYR HE1 . 36070 1 328 . 1 1 34 34 TYR HE2 H 1 6.710 0.016 . 3 . . 663 . A 34 TYR HE2 . 36070 1 329 . 1 1 34 34 TYR CA C 13 56.115 0.073 . 1 . . 14 . A 34 TYR CA . 36070 1 330 . 1 1 34 34 TYR CB C 13 41.125 0.042 . 1 . . 292 . A 34 TYR CB . 36070 1 331 . 1 1 34 34 TYR N N 15 125.946 0.164 . 1 . . 13 . A 34 TYR N . 36070 1 332 . 1 1 35 35 ASP H H 1 8.504 0.018 . 1 . . 232 . A 35 ASP H . 36070 1 333 . 1 1 35 35 ASP HA H 1 4.929 0.017 . 1 . . 365 . A 35 ASP HA . 36070 1 334 . 1 1 35 35 ASP HB2 H 1 2.783 0.011 . 1 . . 664 . A 35 ASP HB2 . 36070 1 335 . 1 1 35 35 ASP HB3 H 1 2.778 0.01 . 1 . . 665 . A 35 ASP HB3 . 36070 1 336 . 1 1 35 35 ASP CA C 13 52.735 0.058 . 1 . . 234 . A 35 ASP CA . 36070 1 337 . 1 1 35 35 ASP CB C 13 39.935 . . 1 . . 246 . A 35 ASP CB . 36070 1 338 . 1 1 35 35 ASP N N 15 120.325 0.149 . 1 . . 233 . A 35 ASP N . 36070 1 339 . 1 1 36 36 LEU H H 1 8.331 0.008 . 1 . . 145 . A 36 LEU H . 36070 1 340 . 1 1 36 36 LEU HA H 1 4.189 0.008 . 1 . . 667 . A 36 LEU HA . 36070 1 341 . 1 1 36 36 LEU HB2 H 1 1.989 0.022 . 1 . . 668 . A 36 LEU HB2 . 36070 1 342 . 1 1 36 36 LEU HB3 H 1 1.989 0.022 . 1 . . 669 . A 36 LEU HB3 . 36070 1 343 . 1 1 36 36 LEU HG H 1 1.385 0.028 . 1 . . 670 . A 36 LEU HG . 36070 1 344 . 1 1 36 36 LEU HD11 H 1 0.921 0.014 . 1 . . 671 . A 36 LEU HD11 . 36070 1 345 . 1 1 36 36 LEU HD12 H 1 0.921 0.014 . 1 . . 671 . A 36 LEU HD12 . 36070 1 346 . 1 1 36 36 LEU HD13 H 1 0.921 0.014 . 1 . . 671 . A 36 LEU HD13 . 36070 1 347 . 1 1 36 36 LEU HD21 H 1 0.917 0.016 . 1 . . 672 . A 36 LEU HD21 . 36070 1 348 . 1 1 36 36 LEU HD22 H 1 0.917 0.016 . 1 . . 672 . A 36 LEU HD22 . 36070 1 349 . 1 1 36 36 LEU HD23 H 1 0.917 0.016 . 1 . . 672 . A 36 LEU HD23 . 36070 1 350 . 1 1 36 36 LEU CA C 13 57.074 0.016 . 1 . . 147 . A 36 LEU CA . 36070 1 351 . 1 1 36 36 LEU CB C 13 42.447 . . 1 . . 432 . A 36 LEU CB . 36070 1 352 . 1 1 36 36 LEU N N 15 127.254 0.176 . 1 . . 146 . A 36 LEU N . 36070 1 353 . 1 1 37 37 THR H H 1 8.260 0.008 . 1 . . 83 . A 37 THR H . 36070 1 354 . 1 1 37 37 THR HA H 1 4.420 0.01 . 1 . . 673 . A 37 THR HA . 36070 1 355 . 1 1 37 37 THR HB H 1 3.925 0.01 . 1 . . 674 . A 37 THR HB . 36070 1 356 . 1 1 37 37 THR HG1 H 1 6.255 0.011 . 1 . . 675 . A 37 THR HG1 . 36070 1 357 . 1 1 37 37 THR CA C 13 67.474 0.077 . 1 . . 85 . A 37 THR CA . 36070 1 358 . 1 1 37 37 THR N N 15 115.567 0.231 . 1 . . 84 . A 37 THR N . 36070 1 359 . 1 1 38 38 LYS H H 1 7.929 0.008 . 1 . . 252 . A 38 LYS H . 36070 1 360 . 1 1 38 38 LYS HA H 1 4.418 0.01 . 1 . . 676 . A 38 LYS HA . 36070 1 361 . 1 1 38 38 LYS HB2 H 1 1.828 . . 1 . . 382 . A 38 LYS HB2 . 36070 1 362 . 1 1 38 38 LYS HG3 H 1 1.513 . . 1 . . 682 . A 38 LYS HG3 . 36070 1 363 . 1 1 38 38 LYS HE2 H 1 2.667 0.014 . 1 . . 683 . A 38 LYS HE2 . 36070 1 364 . 1 1 38 38 LYS CA C 13 58.484 0.015 . 1 . . 254 . A 38 LYS CA . 36070 1 365 . 1 1 38 38 LYS N N 15 120.518 0.167 . 1 . . 253 . A 38 LYS N . 36070 1 366 . 1 1 39 39 PHE H H 1 7.725 0.017 . 1 . . 236 . A 39 PHE H . 36070 1 367 . 1 1 39 39 PHE HA H 1 4.061 0.011 . 1 . . 678 . A 39 PHE HA . 36070 1 368 . 1 1 39 39 PHE HB2 H 1 3.181 0.023 . 1 . . 549 . A 39 PHE HB2 . 36070 1 369 . 1 1 39 39 PHE HB3 H 1 3.181 0.023 . 1 . . 548 . A 39 PHE HB3 . 36070 1 370 . 1 1 39 39 PHE HD1 H 1 6.932 0.021 . 3 . . 677 . A 39 PHE HD1 . 36070 1 371 . 1 1 39 39 PHE HD2 H 1 6.932 0.021 . 3 . . 677 . A 39 PHE HD2 . 36070 1 372 . 1 1 39 39 PHE HZ H 1 7.172 0.005 . 1 . . 817 . A 39 PHE HZ . 36070 1 373 . 1 1 39 39 PHE CA C 13 60.108 0.103 . 1 . . 238 . A 39 PHE CA . 36070 1 374 . 1 1 39 39 PHE CB C 13 39.255 . . 1 . . 404 . A 39 PHE CB . 36070 1 375 . 1 1 39 39 PHE N N 15 121.554 0.163 . 1 . . 237 . A 39 PHE N . 36070 1 376 . 1 1 40 40 LEU H H 1 8.580 0.006 . 1 . . 257 . A 40 LEU H . 36070 1 377 . 1 1 40 40 LEU HA H 1 3.950 0.014 . 1 . . 684 . A 40 LEU HA . 36070 1 378 . 1 1 40 40 LEU HB2 H 1 2.061 0.021 . 1 . . 681 . A 40 LEU HB2 . 36070 1 379 . 1 1 40 40 LEU HB3 H 1 2.064 0.025 . 1 . . 680 . A 40 LEU HB3 . 36070 1 380 . 1 1 40 40 LEU HG H 1 1.513 . . 1 . . 685 . A 40 LEU HG . 36070 1 381 . 1 1 40 40 LEU HD11 H 1 0.920 0.026 . 1 . . 461 . A 40 LEU HD11 . 36070 1 382 . 1 1 40 40 LEU HD12 H 1 0.920 0.026 . 1 . . 461 . A 40 LEU HD12 . 36070 1 383 . 1 1 40 40 LEU HD13 H 1 0.920 0.026 . 1 . . 461 . A 40 LEU HD13 . 36070 1 384 . 1 1 40 40 LEU HD21 H 1 0.924 0.026 . 1 . . 460 . A 40 LEU HD21 . 36070 1 385 . 1 1 40 40 LEU HD22 H 1 0.924 0.026 . 1 . . 460 . A 40 LEU HD22 . 36070 1 386 . 1 1 40 40 LEU HD23 H 1 0.924 0.026 . 1 . . 460 . A 40 LEU HD23 . 36070 1 387 . 1 1 40 40 LEU CA C 13 56.453 0.009 . 1 . . 259 . A 40 LEU CA . 36070 1 388 . 1 1 40 40 LEU CB C 13 41.392 0.063 . 1 . . 293 . A 40 LEU CB . 36070 1 389 . 1 1 40 40 LEU CG C 13 25.783 . . 1 . . 459 . A 40 LEU CG . 36070 1 390 . 1 1 40 40 LEU N N 15 117.238 0.15 . 1 . . 258 . A 40 LEU N . 36070 1 391 . 1 1 41 41 GLU H H 1 7.543 0.011 . 1 . . 58 . A 41 GLU H . 36070 1 392 . 1 1 41 41 GLU HA H 1 3.949 0.016 . 1 . . 550 . A 41 GLU HA . 36070 1 393 . 1 1 41 41 GLU HB2 H 1 2.228 0.006 . 1 . . 477 . A 41 GLU HB2 . 36070 1 394 . 1 1 41 41 GLU HB3 H 1 2.228 0.006 . 1 . . 551 . A 41 GLU HB3 . 36070 1 395 . 1 1 41 41 GLU HG2 H 1 2.553 0.01 . 1 . . 553 . A 41 GLU HG2 . 36070 1 396 . 1 1 41 41 GLU HG3 H 1 2.553 0.01 . 1 . . 552 . A 41 GLU HG3 . 36070 1 397 . 1 1 41 41 GLU CA C 13 58.763 0.066 . 1 . . 60 . A 41 GLU CA . 36070 1 398 . 1 1 41 41 GLU CB C 13 29.456 0.105 . 1 . . 61 . A 41 GLU CB . 36070 1 399 . 1 1 41 41 GLU CG C 13 36.517 . . 1 . . 476 . A 41 GLU CG . 36070 1 400 . 1 1 41 41 GLU N N 15 117.781 0.08 . 1 . . 59 . A 41 GLU N . 36070 1 401 . 1 1 42 42 GLU H H 1 7.316 0.015 . 1 . . 43 . A 42 GLU H . 36070 1 402 . 1 1 42 42 GLU HA H 1 4.284 0.007 . 1 . . 443 . A 42 GLU HA . 36070 1 403 . 1 1 42 42 GLU HB2 H 1 2.153 0.018 . 1 . . 555 . A 42 GLU HB2 . 36070 1 404 . 1 1 42 42 GLU HB3 H 1 2.153 0.018 . 1 . . 554 . A 42 GLU HB3 . 36070 1 405 . 1 1 42 42 GLU HG2 H 1 2.538 0.009 . 1 . . 557 . A 42 GLU HG2 . 36070 1 406 . 1 1 42 42 GLU HG3 H 1 2.538 0.009 . 1 . . 556 . A 42 GLU HG3 . 36070 1 407 . 1 1 42 42 GLU CA C 13 57.270 0.098 . 1 . . 45 . A 42 GLU CA . 36070 1 408 . 1 1 42 42 GLU CB C 13 30.262 0.055 . 1 . . 46 . A 42 GLU CB . 36070 1 409 . 1 1 42 42 GLU N N 15 117.302 0.066 . 1 . . 44 . A 42 GLU N . 36070 1 410 . 1 1 43 43 TRP H H 1 8.276 0.008 . 1 . . 221 . A 43 TRP H . 36070 1 411 . 1 1 43 43 TRP HA H 1 4.185 . . 1 . . 387 . A 43 TRP HA . 36070 1 412 . 1 1 43 43 TRP HB2 H 1 3.404 0.015 . 1 . . 686 . A 43 TRP HB2 . 36070 1 413 . 1 1 43 43 TRP HB3 H 1 3.404 0.015 . 1 . . 687 . A 43 TRP HB3 . 36070 1 414 . 1 1 43 43 TRP HD1 H 1 6.840 0.003 . 1 . . 689 . A 43 TRP HD1 . 36070 1 415 . 1 1 43 43 TRP HE3 H 1 7.154 . . 1 . . 726 . A 43 TRP HE3 . 36070 1 416 . 1 1 43 43 TRP HZ3 H 1 5.641 . . 1 . . 816 . A 43 TRP HZ3 . 36070 1 417 . 1 1 43 43 TRP CA C 13 60.966 . . 1 . . 260 . A 43 TRP CA . 36070 1 418 . 1 1 43 43 TRP N N 15 122.001 0.086 . 1 . . 222 . A 43 TRP N . 36070 1 419 . 1 1 44 44 PRO HA H 1 4.256 . . 1 . . 435 . A 44 PRO HA . 36070 1 420 . 1 1 44 44 PRO HB2 H 1 2.096 . . 1 . . 692 . A 44 PRO HB2 . 36070 1 421 . 1 1 44 44 PRO HB3 H 1 2.096 . . 1 . . 693 . A 44 PRO HB3 . 36070 1 422 . 1 1 44 44 PRO HD2 H 1 4.150 . . 1 . . 691 . A 44 PRO HD2 . 36070 1 423 . 1 1 44 44 PRO HD3 H 1 4.150 . . 1 . . 690 . A 44 PRO HD3 . 36070 1 424 . 1 1 44 44 PRO CA C 13 62.339 0.026 . 1 . . 294 . A 44 PRO CA . 36070 1 425 . 1 1 45 45 GLY H H 1 8.498 0.007 . 1 . . 261 . A 45 GLY H . 36070 1 426 . 1 1 45 45 GLY HA2 H 1 3.897 0.011 . 1 . . 441 . A 45 GLY HA2 . 36070 1 427 . 1 1 45 45 GLY HA3 H 1 3.915 0.023 . 1 . . 558 . A 45 GLY HA3 . 36070 1 428 . 1 1 45 45 GLY CA C 13 45.266 0.165 . 1 . . 263 . A 45 GLY CA . 36070 1 429 . 1 1 45 45 GLY N N 15 111.617 0.192 . 1 . . 262 . A 45 GLY N . 36070 1 430 . 1 1 46 46 GLY H H 1 8.149 0.013 . 1 . . 108 . A 46 GLY H . 36070 1 431 . 1 1 46 46 GLY HA2 H 1 3.568 . . 2 . . 694 . A 46 GLY HA2 . 36070 1 432 . 1 1 46 46 GLY HA3 H 1 4.050 0.001 . 2 . . 810 . A 46 GLY HA3 . 36070 1 433 . 1 1 46 46 GLY CA C 13 46.050 . . 1 . . 295 . A 46 GLY CA . 36070 1 434 . 1 1 46 46 GLY N N 15 108.298 0.172 . 1 . . 109 . A 46 GLY N . 36070 1 435 . 1 1 47 47 GLU H H 1 8.922 . . 1 . . 605 . A 47 GLU H . 36070 1 436 . 1 1 47 47 GLU HA H 1 4.467 0.019 . 1 . . 695 . A 47 GLU HA . 36070 1 437 . 1 1 47 47 GLU HG2 H 1 2.808 . . 1 . . 702 . A 47 GLU HG2 . 36070 1 438 . 1 1 47 47 GLU HG3 H 1 2.801 0.005 . 1 . . 701 . A 47 GLU HG3 . 36070 1 439 . 1 1 48 48 GLU H H 1 8.554 0.005 . 1 . . 696 . A 48 GLU H . 36070 1 440 . 1 1 48 48 GLU HA H 1 3.996 0.006 . 1 . . 464 . A 48 GLU HA . 36070 1 441 . 1 1 48 48 GLU HB2 H 1 2.143 . . 1 . . 814 . A 48 GLU HB2 . 36070 1 442 . 1 1 48 48 GLU HB3 H 1 2.143 . . 1 . . 813 . A 48 GLU HB3 . 36070 1 443 . 1 1 48 48 GLU HG2 H 1 2.289 0.01 . 2 . . 463 . A 48 GLU HG2 . 36070 1 444 . 1 1 48 48 GLU HG3 H 1 2.661 0.007 . 2 . . 700 . A 48 GLU HG3 . 36070 1 445 . 1 1 48 48 GLU CB C 13 28.979 . . 1 . . 296 . A 48 GLU CB . 36070 1 446 . 1 1 48 48 GLU CG C 13 36.229 . . 1 . . 462 . A 48 GLU CG . 36070 1 447 . 1 1 49 49 VAL H H 1 7.533 0.009 . 1 . . 55 . A 49 VAL H . 36070 1 448 . 1 1 49 49 VAL HA H 1 4.277 0.024 . 1 . . 395 . A 49 VAL HA . 36070 1 449 . 1 1 49 49 VAL HB H 1 2.205 0.006 . 1 . . 394 . A 49 VAL HB . 36070 1 450 . 1 1 49 49 VAL HG21 H 1 0.935 0.023 . 1 . . 699 . A 49 VAL HG21 . 36070 1 451 . 1 1 49 49 VAL HG22 H 1 0.935 0.023 . 1 . . 699 . A 49 VAL HG22 . 36070 1 452 . 1 1 49 49 VAL HG23 H 1 0.935 0.023 . 1 . . 699 . A 49 VAL HG23 . 36070 1 453 . 1 1 49 49 VAL CA C 13 64.087 0.229 . 1 . . 57 . A 49 VAL CA . 36070 1 454 . 1 1 49 49 VAL CB C 13 36.270 . . 1 . . 393 . A 49 VAL CB . 36070 1 455 . 1 1 49 49 VAL N N 15 118.731 0.066 . 1 . . 56 . A 49 VAL N . 36070 1 456 . 1 1 50 50 LEU H H 1 8.464 0.012 . 1 . . 205 . A 50 LEU H . 36070 1 457 . 1 1 50 50 LEU HA H 1 4.287 0.014 . 1 . . 396 . A 50 LEU HA . 36070 1 458 . 1 1 50 50 LEU HB2 H 1 1.215 . . 1 . . 811 . A 50 LEU HB2 . 36070 1 459 . 1 1 50 50 LEU HB3 H 1 1.215 . . 1 . . 812 . A 50 LEU HB3 . 36070 1 460 . 1 1 50 50 LEU HG H 1 1.311 0.001 . 1 . . 703 . A 50 LEU HG . 36070 1 461 . 1 1 50 50 LEU HD21 H 1 0.930 0.02 . 1 . . 697 . A 50 LEU HD21 . 36070 1 462 . 1 1 50 50 LEU HD22 H 1 0.930 0.02 . 1 . . 697 . A 50 LEU HD22 . 36070 1 463 . 1 1 50 50 LEU HD23 H 1 0.930 0.02 . 1 . . 697 . A 50 LEU HD23 . 36070 1 464 . 1 1 50 50 LEU CA C 13 55.791 . . 1 . . 207 . A 50 LEU CA . 36070 1 465 . 1 1 50 50 LEU N N 15 121.770 0.127 . 1 . . 206 . A 50 LEU N . 36070 1 466 . 1 1 51 51 ARG H H 1 8.211 0.019 . 1 . . 223 . A 51 ARG H . 36070 1 467 . 1 1 51 51 ARG HA H 1 4.288 0.014 . 1 . . 352 . A 51 ARG HA . 36070 1 468 . 1 1 51 51 ARG HB2 H 1 1.648 . . 1 . . 353 . A 51 ARG HB2 . 36070 1 469 . 1 1 51 51 ARG HB3 H 1 1.648 . . 1 . . 531 . A 51 ARG HB3 . 36070 1 470 . 1 1 51 51 ARG HG2 H 1 1.426 0.016 . 1 . . 354 . A 51 ARG HG2 . 36070 1 471 . 1 1 51 51 ARG HG3 H 1 1.422 0.019 . 1 . . 532 . A 51 ARG HG3 . 36070 1 472 . 1 1 51 51 ARG HE H 1 7.662 0.009 . 1 . . 679 . A 51 ARG HE . 36070 1 473 . 1 1 51 51 ARG CA C 13 56.297 0.092 . 1 . . 275 . A 51 ARG CA . 36070 1 474 . 1 1 51 51 ARG CB C 13 30.264 . . 1 . . 297 . A 51 ARG CB . 36070 1 475 . 1 1 51 51 ARG N N 15 122.468 0.094 . 1 . . 224 . A 51 ARG N . 36070 1 476 . 1 1 52 52 GLU H H 1 8.745 0.015 . 1 . . 132 . A 52 GLU H . 36070 1 477 . 1 1 52 52 GLU HA H 1 4.204 0.025 . 1 . . 390 . A 52 GLU HA . 36070 1 478 . 1 1 52 52 GLU HB2 H 1 2.403 . . 1 . . 704 . A 52 GLU HB2 . 36070 1 479 . 1 1 52 52 GLU HB3 H 1 2.403 . . 1 . . 705 . A 52 GLU HB3 . 36070 1 480 . 1 1 52 52 GLU HG2 H 1 2.228 0.03 . 1 . . 559 . A 52 GLU HG2 . 36070 1 481 . 1 1 52 52 GLU HG3 H 1 2.228 0.03 . 1 . . 560 . A 52 GLU HG3 . 36070 1 482 . 1 1 52 52 GLU CA C 13 54.458 . . 1 . . 138 . A 52 GLU CA . 36070 1 483 . 1 1 52 52 GLU CB C 13 27.482 . . 1 . . 139 . A 52 GLU CB . 36070 1 484 . 1 1 52 52 GLU CG C 13 36.227 . . 1 . . 391 . A 52 GLU CG . 36070 1 485 . 1 1 52 52 GLU N N 15 122.337 0.137 . 1 . . 133 . A 52 GLU N . 36070 1 486 . 1 1 53 53 GLN H H 1 8.380 0.011 . 1 . . 214 . A 53 GLN H . 36070 1 487 . 1 1 53 53 GLN HA H 1 4.274 0.01 . 1 . . 389 . A 53 GLN HA . 36070 1 488 . 1 1 53 53 GLN HB2 H 1 1.968 . . 1 . . 707 . A 53 GLN HB2 . 36070 1 489 . 1 1 53 53 GLN HB3 H 1 1.968 . . 1 . . 706 . A 53 GLN HB3 . 36070 1 490 . 1 1 53 53 GLN HG2 H 1 2.282 0.011 . 1 . . 561 . A 53 GLN HG2 . 36070 1 491 . 1 1 53 53 GLN HG3 H 1 2.282 0.011 . 1 . . 562 . A 53 GLN HG3 . 36070 1 492 . 1 1 53 53 GLN HE22 H 1 6.808 0.009 . 1 . . 709 . A 53 GLN HE22 . 36070 1 493 . 1 1 53 53 GLN CA C 13 56.323 0.155 . 1 . . 217 . A 53 GLN CA . 36070 1 494 . 1 1 53 53 GLN CB C 13 30.307 . . 1 . . 340 . A 53 GLN CB . 36070 1 495 . 1 1 53 53 GLN CG C 13 33.752 . . 1 . . 341 . A 53 GLN CG . 36070 1 496 . 1 1 53 53 GLN N N 15 122.456 0.204 . 1 . . 215 . A 53 GLN N . 36070 1 497 . 1 1 54 54 ALA H H 1 8.495 0.009 . 1 . . 140 . A 54 ALA H . 36070 1 498 . 1 1 54 54 ALA HA H 1 4.280 0.013 . 1 . . 342 . A 54 ALA HA . 36070 1 499 . 1 1 54 54 ALA HB1 H 1 1.393 0.032 . 1 . . 438 . A 54 ALA HB1 . 36070 1 500 . 1 1 54 54 ALA HB2 H 1 1.393 0.032 . 1 . . 438 . A 54 ALA HB2 . 36070 1 501 . 1 1 54 54 ALA HB3 H 1 1.393 0.032 . 1 . . 438 . A 54 ALA HB3 . 36070 1 502 . 1 1 54 54 ALA CA C 13 52.635 0.005 . 1 . . 270 . A 54 ALA CA . 36070 1 503 . 1 1 54 54 ALA CB C 13 19.328 0.024 . 1 . . 271 . A 54 ALA CB . 36070 1 504 . 1 1 54 54 ALA N N 15 125.952 0.109 . 1 . . 141 . A 54 ALA N . 36070 1 505 . 1 1 55 55 GLY H H 1 8.465 0.026 . 1 . . 112 . A 55 GLY H . 36070 1 506 . 1 1 55 55 GLY HA2 H 1 4.417 0.007 . 2 . . 708 . A 55 GLY HA2 . 36070 1 507 . 1 1 55 55 GLY HA3 H 1 3.947 0.018 . 2 . . 440 . A 55 GLY HA3 . 36070 1 508 . 1 1 55 55 GLY CA C 13 45.234 0.088 . 1 . . 264 . A 55 GLY CA . 36070 1 509 . 1 1 55 55 GLY N N 15 108.772 0.135 . 1 . . 113 . A 55 GLY N . 36070 1 510 . 1 1 56 56 GLY H H 1 8.359 0.022 . 1 . . 110 . A 56 GLY H . 36070 1 511 . 1 1 56 56 GLY HA2 H 1 3.937 0.011 . 2 . . 366 . A 56 GLY HA2 . 36070 1 512 . 1 1 56 56 GLY HA3 H 1 4.038 0.009 . 2 . . 439 . A 56 GLY HA3 . 36070 1 513 . 1 1 56 56 GLY CA C 13 45.140 0.071 . 1 . . 298 . A 56 GLY CA . 36070 1 514 . 1 1 56 56 GLY N N 15 109.093 0.143 . 1 . . 111 . A 56 GLY N . 36070 1 515 . 1 1 57 57 ASP H H 1 8.415 0.014 . 1 . . 225 . A 57 ASP H . 36070 1 516 . 1 1 57 57 ASP HA H 1 4.636 0.047 . 1 . . 344 . A 57 ASP HA . 36070 1 517 . 1 1 57 57 ASP HB2 H 1 2.659 0.009 . 1 . . 345 . A 57 ASP HB2 . 36070 1 518 . 1 1 57 57 ASP HB3 H 1 2.659 0.009 . 1 . . 563 . A 57 ASP HB3 . 36070 1 519 . 1 1 57 57 ASP CA C 13 54.215 0.035 . 1 . . 227 . A 57 ASP CA . 36070 1 520 . 1 1 57 57 ASP CB C 13 41.272 0.052 . 1 . . 228 . A 57 ASP CB . 36070 1 521 . 1 1 57 57 ASP N N 15 120.570 0.143 . 1 . . 226 . A 57 ASP N . 36070 1 522 . 1 1 58 58 ALA H H 1 8.405 0.013 . 1 . . 185 . A 58 ALA H . 36070 1 523 . 1 1 58 58 ALA HA H 1 4.423 0.011 . 1 . . 343 . A 58 ALA HA . 36070 1 524 . 1 1 58 58 ALA HB1 H 1 1.429 0.014 . 1 . . 434 . A 58 ALA HB1 . 36070 1 525 . 1 1 58 58 ALA HB2 H 1 1.429 0.014 . 1 . . 434 . A 58 ALA HB2 . 36070 1 526 . 1 1 58 58 ALA HB3 H 1 1.429 0.014 . 1 . . 434 . A 58 ALA HB3 . 36070 1 527 . 1 1 58 58 ALA CA C 13 52.720 0.152 . 1 . . 187 . A 58 ALA CA . 36070 1 528 . 1 1 58 58 ALA CB C 13 19.118 0.144 . 1 . . 247 . A 58 ALA CB . 36070 1 529 . 1 1 58 58 ALA N N 15 124.683 0.078 . 1 . . 186 . A 58 ALA N . 36070 1 530 . 1 1 59 59 THR H H 1 8.228 0.01 . 1 . . 96 . A 59 THR H . 36070 1 531 . 1 1 59 59 THR HA H 1 4.315 0.017 . 1 . . 433 . A 59 THR HA . 36070 1 532 . 1 1 59 59 THR HB H 1 4.243 . . 1 . . 711 . A 59 THR HB . 36070 1 533 . 1 1 59 59 THR HG1 H 1 5.037 0.0 . 1 . . 710 . A 59 THR HG1 . 36070 1 534 . 1 1 59 59 THR HG21 H 1 1.285 . . 1 . . 712 . A 59 THR HG21 . 36070 1 535 . 1 1 59 59 THR HG22 H 1 1.285 . . 1 . . 712 . A 59 THR HG22 . 36070 1 536 . 1 1 59 59 THR HG23 H 1 1.285 . . 1 . . 712 . A 59 THR HG23 . 36070 1 537 . 1 1 59 59 THR CA C 13 62.374 0.072 . 1 . . 98 . A 59 THR CA . 36070 1 538 . 1 1 59 59 THR CB C 13 69.621 . . 1 . . 251 . A 59 THR CB . 36070 1 539 . 1 1 59 59 THR N N 15 113.122 0.15 . 1 . . 97 . A 59 THR N . 36070 1 540 . 1 1 60 60 GLU H H 1 8.642 0.013 . 1 . . 272 . A 60 GLU H . 36070 1 541 . 1 1 60 60 GLU HA H 1 4.172 0.007 . 1 . . 567 . A 60 GLU HA . 36070 1 542 . 1 1 60 60 GLU HB2 H 1 1.985 0.006 . 1 . . 713 . A 60 GLU HB2 . 36070 1 543 . 1 1 60 60 GLU HB3 H 1 1.985 0.006 . 1 . . 714 . A 60 GLU HB3 . 36070 1 544 . 1 1 60 60 GLU HG2 H 1 2.158 0.001 . 1 . . 565 . A 60 GLU HG2 . 36070 1 545 . 1 1 60 60 GLU HG3 H 1 2.158 0.001 . 1 . . 566 . A 60 GLU HG3 . 36070 1 546 . 1 1 60 60 GLU CA C 13 56.521 0.19 . 1 . . 274 . A 60 GLU CA . 36070 1 547 . 1 1 60 60 GLU N N 15 125.814 0.02 . 1 . . 273 . A 60 GLU N . 36070 1 548 . 1 1 61 61 ASN H H 1 8.401 0.007 . 1 . . 229 . A 61 ASN H . 36070 1 549 . 1 1 61 61 ASN HA H 1 4.679 0.028 . 1 . . 564 . A 61 ASN HA . 36070 1 550 . 1 1 61 61 ASN HB2 H 1 2.716 0.013 . 1 . . 569 . A 61 ASN HB2 . 36070 1 551 . 1 1 61 61 ASN HB3 H 1 2.716 0.013 . 1 . . 570 . A 61 ASN HB3 . 36070 1 552 . 1 1 61 61 ASN HD21 H 1 6.565 0.013 . 1 . . 717 . A 61 ASN HD21 . 36070 1 553 . 1 1 61 61 ASN HD22 H 1 7.026 0.007 . 1 . . 815 . A 61 ASN HD22 . 36070 1 554 . 1 1 61 61 ASN CA C 13 53.002 0.079 . 1 . . 231 . A 61 ASN CA . 36070 1 555 . 1 1 61 61 ASN N N 15 119.334 0.118 . 1 . . 230 . A 61 ASN N . 36070 1 556 . 1 1 62 62 PHE H H 1 8.339 0.01 . 1 . . 218 . A 62 PHE H . 36070 1 557 . 1 1 62 62 PHE HA H 1 4.542 0.01 . 1 . . 568 . A 62 PHE HA . 36070 1 558 . 1 1 62 62 PHE HB2 H 1 3.040 0.007 . 1 . . 635 . A 62 PHE HB2 . 36070 1 559 . 1 1 62 62 PHE HB3 H 1 3.038 0.006 . 1 . . 715 . A 62 PHE HB3 . 36070 1 560 . 1 1 62 62 PHE HD1 H 1 7.157 0.019 . 3 . . 698 . A 62 PHE HD1 . 36070 1 561 . 1 1 62 62 PHE HD2 H 1 7.157 0.019 . 3 . . 698 . A 62 PHE HD2 . 36070 1 562 . 1 1 62 62 PHE HE1 H 1 7.676 0.016 . 3 . . 716 . A 62 PHE HE1 . 36070 1 563 . 1 1 62 62 PHE HE2 H 1 7.676 0.016 . 3 . . 716 . A 62 PHE HE2 . 36070 1 564 . 1 1 62 62 PHE CA C 13 58.710 . . 1 . . 220 . A 62 PHE CA . 36070 1 565 . 1 1 62 62 PHE N N 15 121.516 0.108 . 1 . . 219 . A 62 PHE N . 36070 1 566 . 1 1 63 63 GLU HA H 1 4.102 0.025 . 1 . . 572 . A 63 GLU HA . 36070 1 567 . 1 1 63 63 GLU HB2 H 1 1.626 0.021 . 1 . . 576 . A 63 GLU HB2 . 36070 1 568 . 1 1 63 63 GLU HB3 H 1 1.626 0.021 . 1 . . 575 . A 63 GLU HB3 . 36070 1 569 . 1 1 63 63 GLU HG2 H 1 2.811 0.019 . 1 . . 573 . A 63 GLU HG2 . 36070 1 570 . 1 1 63 63 GLU HG3 H 1 2.811 0.019 . 1 . . 574 . A 63 GLU HG3 . 36070 1 571 . 1 1 63 63 GLU CA C 13 54.822 0.131 . 1 . . 276 . A 63 GLU CA . 36070 1 572 . 1 1 63 63 GLU CB C 13 32.785 0.195 . 1 . . 597 . A 63 GLU CB . 36070 1 573 . 1 1 64 64 ASP H H 1 8.326 0.009 . 1 . . 182 . A 64 ASP H . 36070 1 574 . 1 1 64 64 ASP HA H 1 4.544 0.012 . 1 . . 577 . A 64 ASP HA . 36070 1 575 . 1 1 64 64 ASP HB2 H 1 2.652 . . 1 . . 418 . A 64 ASP HB2 . 36070 1 576 . 1 1 64 64 ASP HB3 H 1 2.913 . . 1 . . 718 . A 64 ASP HB3 . 36070 1 577 . 1 1 64 64 ASP CA C 13 54.873 0.199 . 1 . . 255 . A 64 ASP CA . 36070 1 578 . 1 1 64 64 ASP CB C 13 41.127 0.125 . 1 . . 184 . A 64 ASP CB . 36070 1 579 . 1 1 64 64 ASP N N 15 122.686 0.201 . 1 . . 183 . A 64 ASP N . 36070 1 580 . 1 1 65 65 VAL H H 1 7.996 0.018 . 1 . . 156 . A 65 VAL H . 36070 1 581 . 1 1 65 65 VAL HA H 1 4.150 0.022 . 1 . . 372 . A 65 VAL HA . 36070 1 582 . 1 1 65 65 VAL HB H 1 2.050 0.023 . 1 . . 578 . A 65 VAL HB . 36070 1 583 . 1 1 65 65 VAL HG11 H 1 0.905 0.025 . 1 . . 580 . A 65 VAL HG11 . 36070 1 584 . 1 1 65 65 VAL HG12 H 1 0.905 0.025 . 1 . . 580 . A 65 VAL HG12 . 36070 1 585 . 1 1 65 65 VAL HG13 H 1 0.905 0.025 . 1 . . 580 . A 65 VAL HG13 . 36070 1 586 . 1 1 65 65 VAL HG21 H 1 0.903 0.023 . 1 . . 579 . A 65 VAL HG21 . 36070 1 587 . 1 1 65 65 VAL HG22 H 1 0.903 0.023 . 1 . . 579 . A 65 VAL HG22 . 36070 1 588 . 1 1 65 65 VAL HG23 H 1 0.903 0.023 . 1 . . 579 . A 65 VAL HG23 . 36070 1 589 . 1 1 65 65 VAL CA C 13 62.622 0.059 . 1 . . 158 . A 65 VAL CA . 36070 1 590 . 1 1 65 65 VAL CB C 13 32.452 0.109 . 1 . . 162 . A 65 VAL CB . 36070 1 591 . 1 1 65 65 VAL CG1 C 13 20.913 . . 1 . . 437 . A 65 VAL CG1 . 36070 1 592 . 1 1 65 65 VAL CG2 C 13 20.913 . . 1 . . 436 . A 65 VAL CG2 . 36070 1 593 . 1 1 65 65 VAL N N 15 119.300 0.121 . 1 . . 157 . A 65 VAL N . 36070 1 594 . 1 1 66 66 GLY H H 1 8.409 0.014 . 1 . . 114 . A 66 GLY H . 36070 1 595 . 1 1 66 66 GLY HA2 H 1 3.788 0.018 . 1 . . 374 . A 66 GLY HA2 . 36070 1 596 . 1 1 66 66 GLY HA3 H 1 3.788 0.018 . 1 . . 419 . A 66 GLY HA3 . 36070 1 597 . 1 1 66 66 GLY CA C 13 45.135 0.069 . 1 . . 116 . A 66 GLY CA . 36070 1 598 . 1 1 66 66 GLY N N 15 110.876 0.137 . 1 . . 115 . A 66 GLY N . 36070 1 599 . 1 1 67 67 PHE H H 1 8.019 0.009 . 1 . . 159 . A 67 PHE H . 36070 1 600 . 1 1 67 67 PHE HA H 1 4.649 0.012 . 1 . . 373 . A 67 PHE HA . 36070 1 601 . 1 1 67 67 PHE HB2 H 1 3.066 0.023 . 2 . . 721 . A 67 PHE HB2 . 36070 1 602 . 1 1 67 67 PHE HB3 H 1 2.141 0.001 . 2 . . 725 . A 67 PHE HB3 . 36070 1 603 . 1 1 67 67 PHE HD1 H 1 7.154 . . 3 . . 719 . A 67 PHE HD1 . 36070 1 604 . 1 1 67 67 PHE HD2 H 1 7.154 . . 3 . . 719 . A 67 PHE HD2 . 36070 1 605 . 1 1 67 67 PHE HE1 H 1 7.662 0.01 . 3 . . 727 . A 67 PHE HE1 . 36070 1 606 . 1 1 67 67 PHE HE2 H 1 7.662 0.01 . 3 . . 727 . A 67 PHE HE2 . 36070 1 607 . 1 1 67 67 PHE HZ H 1 7.352 . . 1 . . 688 . A 67 PHE HZ . 36070 1 608 . 1 1 67 67 PHE CA C 13 57.767 0.027 . 1 . . 161 . A 67 PHE CA . 36070 1 609 . 1 1 67 67 PHE CB C 13 39.745 . . 1 . . 933 . A 67 PHE CB . 36070 1 610 . 1 1 67 67 PHE N N 15 119.745 0.107 . 1 . . 160 . A 67 PHE N . 36070 1 611 . 1 1 68 68 SER HA H 1 4.492 0.011 . 1 . . 728 . A 68 SER HA . 36070 1 612 . 1 1 68 68 SER HB2 H 1 3.868 . . 1 . . 723 . A 68 SER HB2 . 36070 1 613 . 1 1 68 68 SER HB3 H 1 3.868 . . 1 . . 722 . A 68 SER HB3 . 36070 1 614 . 1 1 68 68 SER HG H 1 5.378 . . 1 . . 720 . A 68 SER HG . 36070 1 615 . 1 1 69 69 THR HA H 1 4.369 0.015 . 1 . . 357 . A 69 THR HA . 36070 1 616 . 1 1 69 69 THR HB H 1 3.909 0.025 . 1 . . 358 . A 69 THR HB . 36070 1 617 . 1 1 69 69 THR HG1 H 1 4.906 . . 1 . . 734 . A 69 THR HG1 . 36070 1 618 . 1 1 69 69 THR HG21 H 1 1.532 0.006 . 1 . . 359 . A 69 THR HG21 . 36070 1 619 . 1 1 69 69 THR HG22 H 1 1.532 0.006 . 1 . . 359 . A 69 THR HG22 . 36070 1 620 . 1 1 69 69 THR HG23 H 1 1.532 0.006 . 1 . . 359 . A 69 THR HG23 . 36070 1 621 . 1 1 69 69 THR CA C 13 58.627 0.078 . 1 . . 300 . A 69 THR CA . 36070 1 622 . 1 1 70 70 ASP H H 1 8.669 0.012 . 1 . . 136 . A 70 ASP H . 36070 1 623 . 1 1 70 70 ASP HA H 1 4.619 0.027 . 1 . . 581 . A 70 ASP HA . 36070 1 624 . 1 1 70 70 ASP HB2 H 1 2.557 0.001 . 1 . . 736 . A 70 ASP HB2 . 36070 1 625 . 1 1 70 70 ASP HB3 H 1 2.557 0.001 . 1 . . 735 . A 70 ASP HB3 . 36070 1 626 . 1 1 70 70 ASP CA C 13 56.290 0.116 . 1 . . 283 . A 70 ASP CA . 36070 1 627 . 1 1 70 70 ASP CB C 13 40.852 0.093 . 1 . . 483 . A 70 ASP CB . 36070 1 628 . 1 1 70 70 ASP N N 15 123.076 0.127 . 1 . . 137 . A 70 ASP N . 36070 1 629 . 1 1 71 71 ALA H H 1 8.409 0.019 . 1 . . 212 . A 71 ALA H . 36070 1 630 . 1 1 71 71 ALA HA H 1 4.634 0.017 . 1 . . 388 . A 71 ALA HA . 36070 1 631 . 1 1 71 71 ALA HB1 H 1 1.169 0.004 . 1 . . 371 . A 71 ALA HB1 . 36070 1 632 . 1 1 71 71 ALA HB2 H 1 1.169 0.004 . 1 . . 371 . A 71 ALA HB2 . 36070 1 633 . 1 1 71 71 ALA HB3 H 1 1.169 0.004 . 1 . . 371 . A 71 ALA HB3 . 36070 1 634 . 1 1 71 71 ALA CA C 13 54.070 0.215 . 1 . . 216 . A 71 ALA CA . 36070 1 635 . 1 1 71 71 ALA CB C 13 18.915 . . 1 . . 369 . A 71 ALA CB . 36070 1 636 . 1 1 71 71 ALA N N 15 122.533 0.15 . 1 . . 213 . A 71 ALA N . 36070 1 637 . 1 1 72 72 ARG H H 1 8.097 0.015 . 1 . . 70 . A 72 ARG H . 36070 1 638 . 1 1 72 72 ARG HA H 1 3.920 0.01 . 1 . . 370 . A 72 ARG HA . 36070 1 639 . 1 1 72 72 ARG HB2 H 1 1.954 . . 1 . . 732 . A 72 ARG HB2 . 36070 1 640 . 1 1 72 72 ARG HB3 H 1 1.954 . . 1 . . 731 . A 72 ARG HB3 . 36070 1 641 . 1 1 72 72 ARG HG2 H 1 1.265 0.02 . 1 . . 733 . A 72 ARG HG2 . 36070 1 642 . 1 1 72 72 ARG HG3 H 1 1.285 . . 1 . . 724 . A 72 ARG HG3 . 36070 1 643 . 1 1 72 72 ARG HD2 H 1 3.183 . . 1 . . 730 . A 72 ARG HD2 . 36070 1 644 . 1 1 72 72 ARG HD3 H 1 3.183 . . 1 . . 729 . A 72 ARG HD3 . 36070 1 645 . 1 1 72 72 ARG CA C 13 58.846 . . 1 . . 72 . A 72 ARG CA . 36070 1 646 . 1 1 72 72 ARG N N 15 118.880 0.1 . 1 . . 71 . A 72 ARG N . 36070 1 647 . 1 1 73 73 GLU HA H 1 4.920 0.01 . 1 . . 819 . A 73 GLU HA . 36070 1 648 . 1 1 73 73 GLU HG2 H 1 2.363 0.004 . 1 . . 741 . A 73 GLU HG2 . 36070 1 649 . 1 1 73 73 GLU HG3 H 1 2.363 0.004 . 1 . . 740 . A 73 GLU HG3 . 36070 1 650 . 1 1 74 74 LEU H H 1 8.672 . . 1 . . 818 . A 74 LEU H . 36070 1 651 . 1 1 74 74 LEU HA H 1 3.908 0.013 . 1 . . 582 . A 74 LEU HA . 36070 1 652 . 1 1 74 74 LEU HB2 H 1 2.260 0.011 . 1 . . 583 . A 74 LEU HB2 . 36070 1 653 . 1 1 74 74 LEU HB3 H 1 2.267 0.005 . 1 . . 584 . A 74 LEU HB3 . 36070 1 654 . 1 1 74 74 LEU HG H 1 1.408 . . 1 . . 368 . A 74 LEU HG . 36070 1 655 . 1 1 74 74 LEU CA C 13 58.755 . . 1 . . 303 . A 74 LEU CA . 36070 1 656 . 1 1 74 74 LEU CB C 13 45.210 0.044 . 1 . . 302 . A 74 LEU CB . 36070 1 657 . 1 1 75 75 SER H H 1 8.259 0.014 . 1 . . 175 . A 75 SER H . 36070 1 658 . 1 1 75 75 SER HA H 1 5.141 0.024 . 1 . . 367 . A 75 SER HA . 36070 1 659 . 1 1 75 75 SER HB2 H 1 4.172 0.029 . 1 . . 738 . A 75 SER HB2 . 36070 1 660 . 1 1 75 75 SER HB3 H 1 4.172 0.029 . 1 . . 737 . A 75 SER HB3 . 36070 1 661 . 1 1 75 75 SER HG H 1 7.450 0.005 . 1 . . 739 . A 75 SER HG . 36070 1 662 . 1 1 75 75 SER CA C 13 58.626 0.115 . 1 . . 177 . A 75 SER CA . 36070 1 663 . 1 1 75 75 SER N N 15 119.920 0.123 . 1 . . 176 . A 75 SER N . 36070 1 664 . 1 1 76 76 LYS H H 1 7.766 0.009 . 1 . . 266 . A 76 LYS H . 36070 1 665 . 1 1 76 76 LYS HA H 1 4.038 0.015 . 1 . . 458 . A 76 LYS HA . 36070 1 666 . 1 1 76 76 LYS HB2 H 1 2.042 . . 1 . . 752 . A 76 LYS HB2 . 36070 1 667 . 1 1 76 76 LYS HB3 H 1 2.045 0.003 . 1 . . 742 . A 76 LYS HB3 . 36070 1 668 . 1 1 76 76 LYS HG2 H 1 1.171 . . 1 . . 746 . A 76 LYS HG2 . 36070 1 669 . 1 1 76 76 LYS HG3 H 1 1.171 . . 1 . . 747 . A 76 LYS HG3 . 36070 1 670 . 1 1 76 76 LYS HD2 H 1 1.661 0.003 . 1 . . 456 . A 76 LYS HD2 . 36070 1 671 . 1 1 76 76 LYS HD3 H 1 1.661 0.003 . 1 . . 457 . A 76 LYS HD3 . 36070 1 672 . 1 1 76 76 LYS HE2 H 1 2.685 0.0 . 1 . . 744 . A 76 LYS HE2 . 36070 1 673 . 1 1 76 76 LYS HE3 H 1 2.685 0.0 . 1 . . 745 . A 76 LYS HE3 . 36070 1 674 . 1 1 76 76 LYS CA C 13 55.823 0.026 . 1 . . 268 . A 76 LYS CA . 36070 1 675 . 1 1 76 76 LYS CB C 13 31.992 0.221 . 1 . . 269 . A 76 LYS CB . 36070 1 676 . 1 1 76 76 LYS N N 15 118.190 0.149 . 1 . . 267 . A 76 LYS N . 36070 1 677 . 1 1 77 77 LYS H H 1 7.764 0.012 . 1 . . 65 . A 77 LYS H . 36070 1 678 . 1 1 77 77 LYS HA H 1 4.127 0.006 . 1 . . 743 . A 77 LYS HA . 36070 1 679 . 1 1 77 77 LYS HB2 H 1 1.853 . . 1 . . 751 . A 77 LYS HB2 . 36070 1 680 . 1 1 77 77 LYS HB3 H 1 1.853 . . 1 . . 750 . A 77 LYS HB3 . 36070 1 681 . 1 1 77 77 LYS HG2 H 1 1.238 . . 1 . . 749 . A 77 LYS HG2 . 36070 1 682 . 1 1 77 77 LYS HG3 H 1 1.238 . . 1 . . 748 . A 77 LYS HG3 . 36070 1 683 . 1 1 77 77 LYS HD2 H 1 1.661 0.01 . 1 . . 587 . A 77 LYS HD2 . 36070 1 684 . 1 1 77 77 LYS HD3 H 1 1.661 0.01 . 1 . . 588 . A 77 LYS HD3 . 36070 1 685 . 1 1 77 77 LYS HE2 H 1 3.205 0.004 . 1 . . 586 . A 77 LYS HE2 . 36070 1 686 . 1 1 77 77 LYS HE3 H 1 3.204 0.004 . 1 . . 585 . A 77 LYS HE3 . 36070 1 687 . 1 1 77 77 LYS CA C 13 57.923 0.106 . 1 . . 69 . A 77 LYS CA . 36070 1 688 . 1 1 77 77 LYS CB C 13 31.578 0.221 . 1 . . 243 . A 77 LYS CB . 36070 1 689 . 1 1 77 77 LYS CG C 13 24.815 . . 1 . . 453 . A 77 LYS CG . 36070 1 690 . 1 1 77 77 LYS CD C 13 29.132 . . 1 . . 454 . A 77 LYS CD . 36070 1 691 . 1 1 77 77 LYS N N 15 118.192 0.165 . 1 . . 66 . A 77 LYS N . 36070 1 692 . 1 1 78 78 TYR H H 1 7.721 0.013 . 1 . . 62 . A 78 TYR H . 36070 1 693 . 1 1 78 78 TYR HA H 1 4.552 0.018 . 1 . . 455 . A 78 TYR HA . 36070 1 694 . 1 1 78 78 TYR HB2 H 1 2.687 0.017 . 1 . . 481 . A 78 TYR HB2 . 36070 1 695 . 1 1 78 78 TYR HB3 H 1 2.685 0.017 . 1 . . 480 . A 78 TYR HB3 . 36070 1 696 . 1 1 78 78 TYR HD1 H 1 7.118 . . 3 . . 754 . A 78 TYR HD1 . 36070 1 697 . 1 1 78 78 TYR HD2 H 1 7.118 . . 3 . . 754 . A 78 TYR HD2 . 36070 1 698 . 1 1 78 78 TYR HE1 H 1 6.930 0.015 . 3 . . 753 . A 78 TYR HE1 . 36070 1 699 . 1 1 78 78 TYR HE2 H 1 6.930 0.015 . 3 . . 753 . A 78 TYR HE2 . 36070 1 700 . 1 1 78 78 TYR CA C 13 58.198 0.107 . 1 . . 242 . A 78 TYR CA . 36070 1 701 . 1 1 78 78 TYR CB C 13 37.871 0.103 . 1 . . 64 . A 78 TYR CB . 36070 1 702 . 1 1 78 78 TYR N N 15 116.385 0.109 . 1 . . 63 . A 78 TYR N . 36070 1 703 . 1 1 79 79 ILE H H 1 6.971 0.02 . 1 . . 32 . A 79 ILE H . 36070 1 704 . 1 1 79 79 ILE HA H 1 3.902 0.014 . 1 . . 666 . A 79 ILE HA . 36070 1 705 . 1 1 79 79 ILE HB H 1 2.276 0.027 . 1 . . 348 . A 79 ILE HB . 36070 1 706 . 1 1 79 79 ILE HG12 H 1 1.602 . . 1 . . 755 . A 79 ILE HG12 . 36070 1 707 . 1 1 79 79 ILE HG13 H 1 1.602 . . 1 . . 756 . A 79 ILE HG13 . 36070 1 708 . 1 1 79 79 ILE HG21 H 1 0.904 0.017 . 1 . . 757 . A 79 ILE HG21 . 36070 1 709 . 1 1 79 79 ILE HG22 H 1 0.904 0.017 . 1 . . 757 . A 79 ILE HG22 . 36070 1 710 . 1 1 79 79 ILE HG23 H 1 0.904 0.017 . 1 . . 757 . A 79 ILE HG23 . 36070 1 711 . 1 1 79 79 ILE HD11 H 1 -0.258 . . 1 . . 758 . A 79 ILE HD11 . 36070 1 712 . 1 1 79 79 ILE HD12 H 1 -0.258 . . 1 . . 758 . A 79 ILE HD12 . 36070 1 713 . 1 1 79 79 ILE HD13 H 1 -0.258 . . 1 . . 758 . A 79 ILE HD13 . 36070 1 714 . 1 1 79 79 ILE CA C 13 62.337 0.045 . 1 . . 34 . A 79 ILE CA . 36070 1 715 . 1 1 79 79 ILE CB C 13 36.903 . . 1 . . 346 . A 79 ILE CB . 36070 1 716 . 1 1 79 79 ILE N N 15 120.844 0.114 . 1 . . 33 . A 79 ILE N . 36070 1 717 . 1 1 80 80 ILE H H 1 8.894 0.016 . 1 . . 130 . A 80 ILE H . 36070 1 718 . 1 1 80 80 ILE HA H 1 4.574 0.031 . 1 . . 347 . A 80 ILE HA . 36070 1 719 . 1 1 80 80 ILE HB H 1 1.772 0.006 . 1 . . 590 . A 80 ILE HB . 36070 1 720 . 1 1 80 80 ILE HG12 H 1 1.331 0.012 . 1 . . 760 . A 80 ILE HG12 . 36070 1 721 . 1 1 80 80 ILE HG13 H 1 1.331 0.012 . 1 . . 759 . A 80 ILE HG13 . 36070 1 722 . 1 1 80 80 ILE HG21 H 1 -0.258 0.005 . 1 . . 589 . A 80 ILE HG21 . 36070 1 723 . 1 1 80 80 ILE HG22 H 1 -0.258 0.005 . 1 . . 589 . A 80 ILE HG22 . 36070 1 724 . 1 1 80 80 ILE HG23 H 1 -0.258 0.005 . 1 . . 589 . A 80 ILE HG23 . 36070 1 725 . 1 1 80 80 ILE HD11 H 1 -0.929 . . 1 . . 591 . A 80 ILE HD11 . 36070 1 726 . 1 1 80 80 ILE HD12 H 1 -0.929 . . 1 . . 591 . A 80 ILE HD12 . 36070 1 727 . 1 1 80 80 ILE HD13 H 1 -0.929 . . 1 . . 591 . A 80 ILE HD13 . 36070 1 728 . 1 1 80 80 ILE CA C 13 60.806 0.035 . 1 . . 235 . A 80 ILE CA . 36070 1 729 . 1 1 80 80 ILE CB C 13 38.629 . . 1 . . 304 . A 80 ILE CB . 36070 1 730 . 1 1 80 80 ILE CG2 C 13 18.459 . . 1 . . 442 . A 80 ILE CG2 . 36070 1 731 . 1 1 80 80 ILE N N 15 122.784 0.188 . 1 . . 131 . A 80 ILE N . 36070 1 732 . 1 1 81 81 GLY H H 1 7.491 0.013 . 1 . . 105 . A 81 GLY H . 36070 1 733 . 1 1 81 81 GLY HA2 H 1 4.099 0.017 . 2 . . 401 . A 81 GLY HA2 . 36070 1 734 . 1 1 81 81 GLY HA3 H 1 4.420 0.043 . 2 . . 402 . A 81 GLY HA3 . 36070 1 735 . 1 1 81 81 GLY CA C 13 45.404 0.039 . 1 . . 107 . A 81 GLY CA . 36070 1 736 . 1 1 81 81 GLY N N 15 110.567 0.133 . 1 . . 106 . A 81 GLY N . 36070 1 737 . 1 1 82 82 GLU H H 1 9.118 0.017 . 1 . . 124 . A 82 GLU H . 36070 1 738 . 1 1 82 82 GLU HA H 1 5.359 0.025 . 1 . . 400 . A 82 GLU HA . 36070 1 739 . 1 1 82 82 GLU HB2 H 1 1.786 0.015 . 1 . . 763 . A 82 GLU HB2 . 36070 1 740 . 1 1 82 82 GLU HB3 H 1 1.777 0.026 . 1 . . 764 . A 82 GLU HB3 . 36070 1 741 . 1 1 82 82 GLU HG2 H 1 2.309 0.019 . 1 . . 762 . A 82 GLU HG2 . 36070 1 742 . 1 1 82 82 GLU HG3 H 1 2.309 0.019 . 1 . . 761 . A 82 GLU HG3 . 36070 1 743 . 1 1 82 82 GLU CA C 13 54.346 0.052 . 1 . . 126 . A 82 GLU CA . 36070 1 744 . 1 1 82 82 GLU CB C 13 34.448 0.073 . 1 . . 127 . A 82 GLU CB . 36070 1 745 . 1 1 82 82 GLU N N 15 118.303 0.203 . 1 . . 125 . A 82 GLU N . 36070 1 746 . 1 1 83 83 LEU H H 1 8.880 0.02 . 1 . . 128 . A 83 LEU H . 36070 1 747 . 1 1 83 83 LEU HA H 1 4.548 0.011 . 1 . . 765 . A 83 LEU HA . 36070 1 748 . 1 1 83 83 LEU HB2 H 1 1.389 0.005 . 1 . . 766 . A 83 LEU HB2 . 36070 1 749 . 1 1 83 83 LEU HB3 H 1 1.375 0.02 . 1 . . 767 . A 83 LEU HB3 . 36070 1 750 . 1 1 83 83 LEU HG H 1 1.829 0.022 . 1 . . 771 . A 83 LEU HG . 36070 1 751 . 1 1 83 83 LEU HD11 H 1 1.130 0.027 . 1 . . 592 . A 83 LEU HD11 . 36070 1 752 . 1 1 83 83 LEU HD12 H 1 1.130 0.027 . 1 . . 592 . A 83 LEU HD12 . 36070 1 753 . 1 1 83 83 LEU HD13 H 1 1.130 0.027 . 1 . . 592 . A 83 LEU HD13 . 36070 1 754 . 1 1 83 83 LEU HD21 H 1 1.124 0.025 . 1 . . 593 . A 83 LEU HD21 . 36070 1 755 . 1 1 83 83 LEU HD22 H 1 1.124 0.025 . 1 . . 593 . A 83 LEU HD22 . 36070 1 756 . 1 1 83 83 LEU HD23 H 1 1.124 0.025 . 1 . . 593 . A 83 LEU HD23 . 36070 1 757 . 1 1 83 83 LEU CA C 13 54.427 0.054 . 1 . . 306 . A 83 LEU CA . 36070 1 758 . 1 1 83 83 LEU CB C 13 43.139 0.043 . 1 . . 305 . A 83 LEU CB . 36070 1 759 . 1 1 83 83 LEU CD2 C 13 24.282 . . 1 . . 321 . A 83 LEU CD2 . 36070 1 760 . 1 1 83 83 LEU N N 15 122.946 0.135 . 1 . . 129 . A 83 LEU N . 36070 1 761 . 1 1 84 84 HIS H H 1 9.213 0.013 . 1 . . 21 . A 84 HIS H . 36070 1 762 . 1 1 84 84 HIS HA H 1 4.660 0.014 . 1 . . 768 . A 84 HIS HA . 36070 1 763 . 1 1 84 84 HIS HB2 H 1 2.925 0.003 . 1 . . 770 . A 84 HIS HB2 . 36070 1 764 . 1 1 84 84 HIS HB3 H 1 2.921 0.007 . 1 . . 769 . A 84 HIS HB3 . 36070 1 765 . 1 1 84 84 HIS HD1 H 1 5.761 0.016 . 1 . . 571 . A 84 HIS HD1 . 36070 1 766 . 1 1 84 84 HIS HD2 H 1 6.943 0.017 . 1 . . 772 . A 84 HIS HD2 . 36070 1 767 . 1 1 84 84 HIS CA C 13 56.807 . . 1 . . 23 . A 84 HIS CA . 36070 1 768 . 1 1 84 84 HIS N N 15 131.355 0.174 . 1 . . 22 . A 84 HIS N . 36070 1 769 . 1 1 85 85 PRO HA H 1 3.824 0.004 . 1 . . 598 . A 85 PRO HA . 36070 1 770 . 1 1 85 85 PRO HB2 H 1 2.171 0.019 . 1 . . 492 . A 85 PRO HB2 . 36070 1 771 . 1 1 85 85 PRO HB3 H 1 2.171 0.019 . 1 . . 491 . A 85 PRO HB3 . 36070 1 772 . 1 1 85 85 PRO HG2 H 1 1.786 . . 1 . . 599 . A 85 PRO HG2 . 36070 1 773 . 1 1 85 85 PRO HG3 H 1 1.786 . . 1 . . 600 . A 85 PRO HG3 . 36070 1 774 . 1 1 85 85 PRO HD2 H 1 3.681 0.023 . 1 . . 489 . A 85 PRO HD2 . 36070 1 775 . 1 1 85 85 PRO HD3 H 1 3.681 0.023 . 1 . . 488 . A 85 PRO HD3 . 36070 1 776 . 1 1 85 85 PRO CA C 13 65.935 0.04 . 1 . . 308 . A 85 PRO CA . 36070 1 777 . 1 1 85 85 PRO CB C 13 32.566 0.102 . 1 . . 307 . A 85 PRO CB . 36070 1 778 . 1 1 85 85 PRO CG C 13 27.485 . . 1 . . 313 . A 85 PRO CG . 36070 1 779 . 1 1 86 86 ASP H H 1 11.273 0.021 . 1 . . 1 . A 86 ASP H . 36070 1 780 . 1 1 86 86 ASP HA H 1 4.540 0.02 . 1 . . 315 . A 86 ASP HA . 36070 1 781 . 1 1 86 86 ASP HB2 H 1 2.715 0.013 . 1 . . 417 . A 86 ASP HB2 . 36070 1 782 . 1 1 86 86 ASP HB3 H 1 2.716 0.014 . 1 . . 416 . A 86 ASP HB3 . 36070 1 783 . 1 1 86 86 ASP CA C 13 56.961 0.123 . 1 . . 3 . A 86 ASP CA . 36070 1 784 . 1 1 86 86 ASP CB C 13 39.663 0.053 . 1 . . 4 . A 86 ASP CB . 36070 1 785 . 1 1 86 86 ASP N N 15 121.380 0.115 . 1 . . 2 . A 86 ASP N . 36070 1 786 . 1 1 87 87 ASP H H 1 8.267 0.009 . 1 . . 73 . A 87 ASP H . 36070 1 787 . 1 1 87 87 ASP HA H 1 4.982 0.029 . 1 . . 415 . A 87 ASP HA . 36070 1 788 . 1 1 87 87 ASP HB2 H 1 3.027 0.014 . 2 . . 594 . A 87 ASP HB2 . 36070 1 789 . 1 1 87 87 ASP HB3 H 1 2.695 0.029 . 2 . . 479 . A 87 ASP HB3 . 36070 1 790 . 1 1 87 87 ASP CA C 13 54.467 0.042 . 1 . . 239 . A 87 ASP CA . 36070 1 791 . 1 1 87 87 ASP CB C 13 43.023 0.049 . 1 . . 75 . A 87 ASP CB . 36070 1 792 . 1 1 87 87 ASP N N 15 117.547 0.123 . 1 . . 74 . A 87 ASP N . 36070 1 793 . 1 1 88 88 ARG H H 1 7.349 0.027 . 1 . . 39 . A 88 ARG H . 36070 1 794 . 1 1 88 88 ARG HA H 1 4.034 0.017 . 1 . . 595 . A 88 ARG HA . 36070 1 795 . 1 1 88 88 ARG HB2 H 1 1.876 0.012 . 1 . . 774 . A 88 ARG HB2 . 36070 1 796 . 1 1 88 88 ARG HB3 H 1 1.881 0.01 . 1 . . 775 . A 88 ARG HB3 . 36070 1 797 . 1 1 88 88 ARG HG2 H 1 1.286 0.001 . 1 . . 777 . A 88 ARG HG2 . 36070 1 798 . 1 1 88 88 ARG HG3 H 1 1.286 0.001 . 1 . . 776 . A 88 ARG HG3 . 36070 1 799 . 1 1 88 88 ARG HD2 H 1 2.734 . . 1 . . 602 . A 88 ARG HD2 . 36070 1 800 . 1 1 88 88 ARG HD3 H 1 2.723 0.011 . 1 . . 601 . A 88 ARG HD3 . 36070 1 801 . 1 1 88 88 ARG HE H 1 7.593 . . 1 . . 773 . A 88 ARG HE . 36070 1 802 . 1 1 88 88 ARG HH12 H 1 6.033 . . 1 . . 779 . A 88 ARG HH12 . 36070 1 803 . 1 1 88 88 ARG CA C 13 59.443 0.049 . 1 . . 42 . A 88 ARG CA . 36070 1 804 . 1 1 88 88 ARG CB C 13 29.338 . . 1 . . 41 . A 88 ARG CB . 36070 1 805 . 1 1 88 88 ARG N N 15 120.045 0.117 . 1 . . 40 . A 88 ARG N . 36070 1 806 . 1 1 89 89 SER H H 1 8.580 0.014 . 1 . . 249 . A 89 SER H . 36070 1 807 . 1 1 89 89 SER HA H 1 4.388 0.017 . 1 . . 384 . A 89 SER HA . 36070 1 808 . 1 1 89 89 SER HB2 H 1 3.909 0.017 . 1 . . 596 . A 89 SER HB2 . 36070 1 809 . 1 1 89 89 SER HB3 H 1 3.915 0.006 . 1 . . 385 . A 89 SER HB3 . 36070 1 810 . 1 1 89 89 SER HG H 1 5.286 0.018 . 1 . . 780 . A 89 SER HG . 36070 1 811 . 1 1 89 89 SER CA C 13 59.348 0.042 . 1 . . 265 . A 89 SER CA . 36070 1 812 . 1 1 89 89 SER CB C 13 62.901 0.032 . 1 . . 309 . A 89 SER CB . 36070 1 813 . 1 1 89 89 SER N N 15 114.009 0.158 . 1 . . 250 . A 89 SER N . 36070 1 814 . 1 1 90 90 LYS H H 1 7.803 0.012 . 1 . . 152 . A 90 LYS H . 36070 1 815 . 1 1 90 90 LYS HA H 1 4.307 0.018 . 1 . . 383 . A 90 LYS HA . 36070 1 816 . 1 1 90 90 LYS HB2 H 1 1.881 0.012 . 1 . . 471 . A 90 LYS HB2 . 36070 1 817 . 1 1 90 90 LYS HB3 H 1 1.881 0.012 . 1 . . 470 . A 90 LYS HB3 . 36070 1 818 . 1 1 90 90 LYS HG2 H 1 1.481 0.022 . 1 . . 473 . A 90 LYS HG2 . 36070 1 819 . 1 1 90 90 LYS HG3 H 1 1.481 0.022 . 1 . . 472 . A 90 LYS HG3 . 36070 1 820 . 1 1 90 90 LYS HD2 H 1 1.578 . . 1 . . 782 . A 90 LYS HD2 . 36070 1 821 . 1 1 90 90 LYS HD3 H 1 1.578 . . 1 . . 781 . A 90 LYS HD3 . 36070 1 822 . 1 1 90 90 LYS HE2 H 1 3.040 0.018 . 1 . . 468 . A 90 LYS HE2 . 36070 1 823 . 1 1 90 90 LYS HE3 H 1 3.040 0.018 . 1 . . 469 . A 90 LYS HE3 . 36070 1 824 . 1 1 90 90 LYS HZ1 H 1 7.159 . . 1 . . 801 . A 90 LYS HZ1 . 36070 1 825 . 1 1 90 90 LYS HZ2 H 1 7.159 . . 1 . . 801 . A 90 LYS HZ2 . 36070 1 826 . 1 1 90 90 LYS HZ3 H 1 7.159 . . 1 . . 801 . A 90 LYS HZ3 . 36070 1 827 . 1 1 90 90 LYS CA C 13 57.144 0.072 . 1 . . 154 . A 90 LYS CA . 36070 1 828 . 1 1 90 90 LYS CB C 13 33.115 0.098 . 1 . . 155 . A 90 LYS CB . 36070 1 829 . 1 1 90 90 LYS CG C 13 25.806 . . 1 . . 467 . A 90 LYS CG . 36070 1 830 . 1 1 90 90 LYS CD C 13 29.505 . . 1 . . 466 . A 90 LYS CD . 36070 1 831 . 1 1 90 90 LYS CE C 13 42.411 . . 1 . . 465 . A 90 LYS CE . 36070 1 832 . 1 1 90 90 LYS N N 15 121.403 0.154 . 1 . . 153 . A 90 LYS N . 36070 1 833 . 1 1 91 91 ILE H H 1 7.495 0.016 . 1 . . 51 . A 91 ILE H . 36070 1 834 . 1 1 91 91 ILE HA H 1 4.309 0.015 . 1 . . 336 . A 91 ILE HA . 36070 1 835 . 1 1 91 91 ILE HB H 1 2.039 0.022 . 1 . . 337 . A 91 ILE HB . 36070 1 836 . 1 1 91 91 ILE HG12 H 1 1.437 0.024 . 2 . . 338 . A 91 ILE HG12 . 36070 1 837 . 1 1 91 91 ILE HG13 H 1 1.042 0.012 . 2 . . 783 . A 91 ILE HG13 . 36070 1 838 . 1 1 91 91 ILE HG21 H 1 0.944 . . 1 . . 339 . A 91 ILE HG21 . 36070 1 839 . 1 1 91 91 ILE HG22 H 1 0.944 . . 1 . . 339 . A 91 ILE HG22 . 36070 1 840 . 1 1 91 91 ILE HG23 H 1 0.944 . . 1 . . 339 . A 91 ILE HG23 . 36070 1 841 . 1 1 91 91 ILE CA C 13 60.404 0.038 . 1 . . 53 . A 91 ILE CA . 36070 1 842 . 1 1 91 91 ILE CB C 13 38.331 0.066 . 1 . . 54 . A 91 ILE CB . 36070 1 843 . 1 1 91 91 ILE CG1 C 13 26.980 . . 1 . . 329 . A 91 ILE CG1 . 36070 1 844 . 1 1 91 91 ILE CG2 C 13 17.942 . . 1 . . 330 . A 91 ILE CG2 . 36070 1 845 . 1 1 91 91 ILE CD1 C 13 13.244 . . 1 . . 331 . A 91 ILE CD1 . 36070 1 846 . 1 1 91 91 ILE N N 15 116.760 0.131 . 1 . . 52 . A 91 ILE N . 36070 1 847 . 1 1 92 92 ALA H H 1 8.127 0.014 . 1 . . 28 . A 92 ALA H . 36070 1 848 . 1 1 92 92 ALA HA H 1 4.394 0.02 . 1 . . 335 . A 92 ALA HA . 36070 1 849 . 1 1 92 92 ALA HB1 H 1 1.439 0.022 . 1 . . 392 . A 92 ALA HB1 . 36070 1 850 . 1 1 92 92 ALA HB2 H 1 1.439 0.022 . 1 . . 392 . A 92 ALA HB2 . 36070 1 851 . 1 1 92 92 ALA HB3 H 1 1.439 0.022 . 1 . . 392 . A 92 ALA HB3 . 36070 1 852 . 1 1 92 92 ALA CA C 13 52.400 0.086 . 1 . . 30 . A 92 ALA CA . 36070 1 853 . 1 1 92 92 ALA CB C 13 19.335 0.099 . 1 . . 31 . A 92 ALA CB . 36070 1 854 . 1 1 92 92 ALA N N 15 127.757 0.144 . 1 . . 29 . A 92 ALA N . 36070 1 855 . 1 1 93 93 LYS H H 1 8.436 0.01 . 1 . . 208 . A 93 LYS H . 36070 1 856 . 1 1 93 93 LYS HA H 1 4.425 . . 1 . . 789 . A 93 LYS HA . 36070 1 857 . 1 1 93 93 LYS HB2 H 1 1.866 0.02 . 1 . . 787 . A 93 LYS HB2 . 36070 1 858 . 1 1 93 93 LYS HB3 H 1 1.866 0.02 . 1 . . 788 . A 93 LYS HB3 . 36070 1 859 . 1 1 93 93 LYS HG2 H 1 1.456 0.005 . 1 . . 786 . A 93 LYS HG2 . 36070 1 860 . 1 1 93 93 LYS HG3 H 1 1.456 0.005 . 1 . . 785 . A 93 LYS HG3 . 36070 1 861 . 1 1 93 93 LYS HE2 H 1 3.050 . . 2 . . 778 . A 93 LYS HE2 . 36070 1 862 . 1 1 93 93 LYS HE3 H 1 2.803 . . 2 . . 784 . A 93 LYS HE3 . 36070 1 863 . 1 1 93 93 LYS CA C 13 54.160 0.093 . 1 . . 210 . A 93 LYS CA . 36070 1 864 . 1 1 93 93 LYS CB C 13 32.336 . . 1 . . 211 . A 93 LYS CB . 36070 1 865 . 1 1 93 93 LYS N N 15 122.424 0.146 . 1 . . 209 . A 93 LYS N . 36070 1 866 . 1 1 94 94 PRO HA H 1 4.413 0.023 . 1 . . 351 . A 94 PRO HA . 36070 1 867 . 1 1 94 94 PRO HB2 H 1 2.275 0.006 . 1 . . 425 . A 94 PRO HB2 . 36070 1 868 . 1 1 94 94 PRO HB3 H 1 2.275 0.006 . 1 . . 424 . A 94 PRO HB3 . 36070 1 869 . 1 1 94 94 PRO HG2 H 1 2.020 0.019 . 1 . . 426 . A 94 PRO HG2 . 36070 1 870 . 1 1 94 94 PRO HG3 H 1 2.023 0.019 . 1 . . 427 . A 94 PRO HG3 . 36070 1 871 . 1 1 94 94 PRO HD2 H 1 3.749 . . 1 . . 422 . A 94 PRO HD2 . 36070 1 872 . 1 1 94 94 PRO HD3 H 1 3.749 . . 1 . . 423 . A 94 PRO HD3 . 36070 1 873 . 1 1 94 94 PRO CA C 13 63.388 0.031 . 1 . . 311 . A 94 PRO CA . 36070 1 874 . 1 1 94 94 PRO CB C 13 31.971 0.103 . 1 . . 310 . A 94 PRO CB . 36070 1 875 . 1 1 94 94 PRO CG C 13 27.532 . . 1 . . 421 . A 94 PRO CG . 36070 1 876 . 1 1 94 94 PRO CD C 13 50.635 . . 1 . . 420 . A 94 PRO CD . 36070 1 877 . 1 1 95 95 SER H H 1 8.470 0.013 . 1 . . 93 . A 95 SER H . 36070 1 878 . 1 1 95 95 SER HA H 1 4.413 0.026 . 1 . . 361 . A 95 SER HA . 36070 1 879 . 1 1 95 95 SER HB2 H 1 3.859 . . 2 . . 362 . A 95 SER HB2 . 36070 1 880 . 1 1 95 95 SER HB3 H 1 3.933 0.001 . 2 . . 790 . A 95 SER HB3 . 36070 1 881 . 1 1 95 95 SER HG H 1 4.934 0.006 . 1 . . 791 . A 95 SER HG . 36070 1 882 . 1 1 95 95 SER CA C 13 58.533 0.05 . 1 . . 95 . A 95 SER CA . 36070 1 883 . 1 1 95 95 SER CB C 13 63.679 0.024 . 1 . . 312 . A 95 SER CB . 36070 1 884 . 1 1 95 95 SER N N 15 115.856 0.123 . 1 . . 94 . A 95 SER N . 36070 1 885 . 1 1 96 96 GLU H H 1 8.548 0.008 . 1 . . 192 . A 96 GLU H . 36070 1 886 . 1 1 96 96 GLU HA H 1 4.420 0.015 . 1 . . 360 . A 96 GLU HA . 36070 1 887 . 1 1 96 96 GLU HB2 H 1 2.022 0.015 . 1 . . 792 . A 96 GLU HB2 . 36070 1 888 . 1 1 96 96 GLU HB3 H 1 2.022 0.015 . 1 . . 793 . A 96 GLU HB3 . 36070 1 889 . 1 1 96 96 GLU HG2 H 1 2.277 0.007 . 1 . . 431 . A 96 GLU HG2 . 36070 1 890 . 1 1 96 96 GLU HG3 H 1 2.277 0.007 . 1 . . 430 . A 96 GLU HG3 . 36070 1 891 . 1 1 96 96 GLU CA C 13 56.446 0.025 . 1 . . 194 . A 96 GLU CA . 36070 1 892 . 1 1 96 96 GLU CB C 13 30.331 0.051 . 1 . . 195 . A 96 GLU CB . 36070 1 893 . 1 1 96 96 GLU CG C 13 36.343 . . 1 . . 429 . A 96 GLU CG . 36070 1 894 . 1 1 96 96 GLU N N 15 122.961 0.097 . 1 . . 193 . A 96 GLU N . 36070 1 895 . 1 1 97 97 THR H H 1 8.292 0.007 . 1 . . 86 . A 97 THR H . 36070 1 896 . 1 1 97 97 THR HA H 1 4.422 0.016 . 1 . . 328 . A 97 THR HA . 36070 1 897 . 1 1 97 97 THR HB H 1 4.182 . . 1 . . 326 . A 97 THR HB . 36070 1 898 . 1 1 97 97 THR HG1 H 1 1.307 . . 1 . . 794 . A 97 THR HG1 . 36070 1 899 . 1 1 97 97 THR HG21 H 1 1.183 0.012 . 1 . . 325 . A 97 THR HG21 . 36070 1 900 . 1 1 97 97 THR HG22 H 1 1.183 0.012 . 1 . . 325 . A 97 THR HG22 . 36070 1 901 . 1 1 97 97 THR HG23 H 1 1.183 0.012 . 1 . . 325 . A 97 THR HG23 . 36070 1 902 . 1 1 97 97 THR CA C 13 61.838 0.047 . 1 . . 88 . A 97 THR CA . 36070 1 903 . 1 1 97 97 THR CB C 13 69.774 0.039 . 1 . . 89 . A 97 THR CB . 36070 1 904 . 1 1 97 97 THR CG2 C 13 21.803 . . 1 . . 324 . A 97 THR CG2 . 36070 1 905 . 1 1 97 97 THR N N 15 116.176 0.144 . 1 . . 87 . A 97 THR N . 36070 1 906 . 1 1 98 98 LEU H H 1 8.085 0.022 . 1 . . 25 . A 98 LEU H . 36070 1 907 . 1 1 98 98 LEU HA H 1 4.307 0.025 . 1 . . 327 . A 98 LEU HA . 36070 1 908 . 1 1 98 98 LEU HB2 H 1 1.679 . . 1 . . 796 . A 98 LEU HB2 . 36070 1 909 . 1 1 98 98 LEU HB3 H 1 1.679 . . 1 . . 795 . A 98 LEU HB3 . 36070 1 910 . 1 1 98 98 LEU CA C 13 56.800 0.031 . 1 . . 26 . A 98 LEU CA . 36070 1 911 . 1 1 98 98 LEU CB C 13 43.050 . . 1 . . 27 . A 98 LEU CB . 36070 1 912 . 1 1 98 98 LEU N N 15 131.155 0.142 . 1 . . 24 . A 98 LEU N . 36070 1 stop_ save_