data_18474 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18474 _Entry.Title ; the pwwp domain of TFIIS2-1 from Trypanosoma brucei ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-05-18 _Entry.Accession_date 2012-05-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Rui Wang . . . 18474 2 Kai Fan . . . 18474 3 Shanhui Liao . . . 18474 4 Jiahai Zhang . . . 18474 5 Xiaoming Tu . . . 18474 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18474 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 294 18474 '15N chemical shifts' 107 18474 '1H chemical shifts' 614 18474 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-02-24 2012-05-18 update BMRB 'update entry citation' 18474 1 . . 2012-08-29 2012-05-18 original author 'original release' 18474 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M1H 'BMRB Entry Tracking System' 18474 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18474 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22836947 _Citation.Full_citation . _Citation.Title 'H, C and N resonance assignments of TbTFIIS2-2 PWWP domain from Trypanosoma brucei.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 7 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 207 _Citation.Page_last 209 _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Jiahai Zhang . . . 18474 1 2 Kun Dai . . . 18474 1 3 Shanhui Liao . . . 18474 1 4 Xiaoming Tu . . . 18474 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18474 _Assembly.ID 1 _Assembly.Name 'pwwp domain of TFIIS2-1' _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 'pwwp domain of TFIIS2-1' 1 $entity A . yes native no no . . . 18474 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 18474 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MLQERVFHINDRVWLKTGAN TWWPAKVTSVTGVEGVDGRS SETGTSTVTVLTYPGTQNKA TYKNVDSHSSAITFFEPSSE KAVTANEDLLQAIRNAEEDK ESNALRFEPTLEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 118 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2M1H . "Solution Structure Of A Pwwp Domain From Trypanosoma Brucei" . . . . . 100.00 118 100.00 100.00 3.18e-80 . . . . 18474 1 2 no EMBL CBH09458 . "transcription elongation factor A protein 1,putative [Trypanosoma brucei gambiense DAL972]" . . . . . 93.22 467 98.18 99.09 9.89e-69 . . . . 18474 1 3 no GB AAQ15815 . "transcription elongation factor S-II, putative [Trypanosoma brucei brucei TREU927]" . . . . . 93.22 467 100.00 100.00 1.86e-70 . . . . 18474 1 4 no GB AAX79612 . "transcription elongation factor S-II, putative [Trypanosoma brucei]" . . . . . 93.22 467 100.00 100.00 1.86e-70 . . . . 18474 1 5 no REF XP_011771763 . "transcription elongation factor A protein 1,putative [Trypanosoma brucei gambiense DAL972]" . . . . . 93.22 467 98.18 99.09 9.89e-69 . . . . 18474 1 6 no REF XP_951597 . "transcription elongation factor S-II [Trypanosoma brucei brucei TREU927]" . . . . . 93.22 467 100.00 100.00 1.86e-70 . . . . 18474 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 18474 1 2 . LEU . 18474 1 3 . GLN . 18474 1 4 . GLU . 18474 1 5 . ARG . 18474 1 6 . VAL . 18474 1 7 . PHE . 18474 1 8 . HIS . 18474 1 9 . ILE . 18474 1 10 . ASN . 18474 1 11 . ASP . 18474 1 12 . ARG . 18474 1 13 . VAL . 18474 1 14 . TRP . 18474 1 15 . LEU . 18474 1 16 . LYS . 18474 1 17 . THR . 18474 1 18 . GLY . 18474 1 19 . ALA . 18474 1 20 . ASN . 18474 1 21 . THR . 18474 1 22 . TRP . 18474 1 23 . TRP . 18474 1 24 . PRO . 18474 1 25 . ALA . 18474 1 26 . LYS . 18474 1 27 . VAL . 18474 1 28 . THR . 18474 1 29 . SER . 18474 1 30 . VAL . 18474 1 31 . THR . 18474 1 32 . GLY . 18474 1 33 . VAL . 18474 1 34 . GLU . 18474 1 35 . GLY . 18474 1 36 . VAL . 18474 1 37 . ASP . 18474 1 38 . GLY . 18474 1 39 . ARG . 18474 1 40 . SER . 18474 1 41 . SER . 18474 1 42 . GLU . 18474 1 43 . THR . 18474 1 44 . GLY . 18474 1 45 . THR . 18474 1 46 . SER . 18474 1 47 . THR . 18474 1 48 . VAL . 18474 1 49 . THR . 18474 1 50 . VAL . 18474 1 51 . LEU . 18474 1 52 . THR . 18474 1 53 . TYR . 18474 1 54 . PRO . 18474 1 55 . GLY . 18474 1 56 . THR . 18474 1 57 . GLN . 18474 1 58 . ASN . 18474 1 59 . LYS . 18474 1 60 . ALA . 18474 1 61 . THR . 18474 1 62 . TYR . 18474 1 63 . LYS . 18474 1 64 . ASN . 18474 1 65 . VAL . 18474 1 66 . ASP . 18474 1 67 . SER . 18474 1 68 . HIS . 18474 1 69 . SER . 18474 1 70 . SER . 18474 1 71 . ALA . 18474 1 72 . ILE . 18474 1 73 . THR . 18474 1 74 . PHE . 18474 1 75 . PHE . 18474 1 76 . GLU . 18474 1 77 . PRO . 18474 1 78 . SER . 18474 1 79 . SER . 18474 1 80 . GLU . 18474 1 81 . LYS . 18474 1 82 . ALA . 18474 1 83 . VAL . 18474 1 84 . THR . 18474 1 85 . ALA . 18474 1 86 . ASN . 18474 1 87 . GLU . 18474 1 88 . ASP . 18474 1 89 . LEU . 18474 1 90 . LEU . 18474 1 91 . GLN . 18474 1 92 . ALA . 18474 1 93 . ILE . 18474 1 94 . ARG . 18474 1 95 . ASN . 18474 1 96 . ALA . 18474 1 97 . GLU . 18474 1 98 . GLU . 18474 1 99 . ASP . 18474 1 100 . LYS . 18474 1 101 . GLU . 18474 1 102 . SER . 18474 1 103 . ASN . 18474 1 104 . ALA . 18474 1 105 . LEU . 18474 1 106 . ARG . 18474 1 107 . PHE . 18474 1 108 . GLU . 18474 1 109 . PRO . 18474 1 110 . THR . 18474 1 111 . LEU . 18474 1 112 . GLU . 18474 1 113 . HIS . 18474 1 114 . HIS . 18474 1 115 . HIS . 18474 1 116 . HIS . 18474 1 117 . HIS . 18474 1 118 . HIS . 18474 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 18474 1 . LEU 2 2 18474 1 . GLN 3 3 18474 1 . GLU 4 4 18474 1 . ARG 5 5 18474 1 . VAL 6 6 18474 1 . PHE 7 7 18474 1 . HIS 8 8 18474 1 . ILE 9 9 18474 1 . ASN 10 10 18474 1 . ASP 11 11 18474 1 . ARG 12 12 18474 1 . VAL 13 13 18474 1 . TRP 14 14 18474 1 . LEU 15 15 18474 1 . LYS 16 16 18474 1 . THR 17 17 18474 1 . GLY 18 18 18474 1 . ALA 19 19 18474 1 . ASN 20 20 18474 1 . THR 21 21 18474 1 . TRP 22 22 18474 1 . TRP 23 23 18474 1 . PRO 24 24 18474 1 . ALA 25 25 18474 1 . LYS 26 26 18474 1 . VAL 27 27 18474 1 . THR 28 28 18474 1 . SER 29 29 18474 1 . VAL 30 30 18474 1 . THR 31 31 18474 1 . GLY 32 32 18474 1 . VAL 33 33 18474 1 . GLU 34 34 18474 1 . GLY 35 35 18474 1 . VAL 36 36 18474 1 . ASP 37 37 18474 1 . GLY 38 38 18474 1 . ARG 39 39 18474 1 . SER 40 40 18474 1 . SER 41 41 18474 1 . GLU 42 42 18474 1 . THR 43 43 18474 1 . GLY 44 44 18474 1 . THR 45 45 18474 1 . SER 46 46 18474 1 . THR 47 47 18474 1 . VAL 48 48 18474 1 . THR 49 49 18474 1 . VAL 50 50 18474 1 . LEU 51 51 18474 1 . THR 52 52 18474 1 . TYR 53 53 18474 1 . PRO 54 54 18474 1 . GLY 55 55 18474 1 . THR 56 56 18474 1 . GLN 57 57 18474 1 . ASN 58 58 18474 1 . LYS 59 59 18474 1 . ALA 60 60 18474 1 . THR 61 61 18474 1 . TYR 62 62 18474 1 . LYS 63 63 18474 1 . ASN 64 64 18474 1 . VAL 65 65 18474 1 . ASP 66 66 18474 1 . SER 67 67 18474 1 . HIS 68 68 18474 1 . SER 69 69 18474 1 . SER 70 70 18474 1 . ALA 71 71 18474 1 . ILE 72 72 18474 1 . THR 73 73 18474 1 . PHE 74 74 18474 1 . PHE 75 75 18474 1 . GLU 76 76 18474 1 . PRO 77 77 18474 1 . SER 78 78 18474 1 . SER 79 79 18474 1 . GLU 80 80 18474 1 . LYS 81 81 18474 1 . ALA 82 82 18474 1 . VAL 83 83 18474 1 . THR 84 84 18474 1 . ALA 85 85 18474 1 . ASN 86 86 18474 1 . GLU 87 87 18474 1 . ASP 88 88 18474 1 . LEU 89 89 18474 1 . LEU 90 90 18474 1 . GLN 91 91 18474 1 . ALA 92 92 18474 1 . ILE 93 93 18474 1 . ARG 94 94 18474 1 . ASN 95 95 18474 1 . ALA 96 96 18474 1 . GLU 97 97 18474 1 . GLU 98 98 18474 1 . ASP 99 99 18474 1 . LYS 100 100 18474 1 . GLU 101 101 18474 1 . SER 102 102 18474 1 . ASN 103 103 18474 1 . ALA 104 104 18474 1 . LEU 105 105 18474 1 . ARG 106 106 18474 1 . PHE 107 107 18474 1 . GLU 108 108 18474 1 . PRO 109 109 18474 1 . THR 110 110 18474 1 . LEU 111 111 18474 1 . GLU 112 112 18474 1 . HIS 113 113 18474 1 . HIS 114 114 18474 1 . HIS 115 115 18474 1 . HIS 116 116 18474 1 . HIS 117 117 18474 1 . HIS 118 118 18474 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 18474 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 5691 organism . 'Trypanosoma brucei' 'Trypanosoma brucei' . . Eukaryota . Trypanosoma brucei . . . . . . . . . . . . . . . . . . . . . 18474 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 18474 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET22b . . . . . . 18474 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18474 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Tbpwwp '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 0.5 . . mM . . . . 18474 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18474 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18474 1 4 Na2HPO4 'natural abundance' . . . . . . 25 . . mM . . . . 18474 1 5 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 18474 1 6 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 18474 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18474 _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' 0.15 . M 18474 1 pH 6.7 . pH 18474 1 pressure 1 . atm 18474 1 temperature 293 . K 18474 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18474 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18474 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18474 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18474 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18474 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DMX . 500 . . . 18474 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 18474 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18474 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18474 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18474 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18474 1 5 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18474 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18474 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18474 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18474 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18474 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18474 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18474 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18474 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18474 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18474 1 2 '3D CBCA(CO)NH' . . . 18474 1 3 '3D HNCACB' . . . 18474 1 4 '3D HBHA(CO)NH' . . . 18474 1 5 '3D H(CCO)NH' . . . 18474 1 6 '3D C(CO)NH' . . . 18474 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HB2 H 1 2.083 0.001 . 2 . . . . 1 Met HB# . 18474 1 2 . 1 1 1 1 MET HB3 H 1 2.083 0.001 . 2 . . . . 1 Met HB# . 18474 1 3 . 1 1 1 1 MET HG2 H 1 2.528 0.000 . 2 . . . . 1 Met HG# . 18474 1 4 . 1 1 1 1 MET HG3 H 1 2.528 0.000 . 2 . . . . 1 Met HG# . 18474 1 5 . 1 1 1 1 MET CA C 13 55.338 0.064 . 1 . . . . 1 Met CA . 18474 1 6 . 1 1 1 1 MET CB C 13 33.338 0.029 . 1 . . . . 1 Met CB . 18474 1 7 . 1 1 1 1 MET CG C 13 30.712 0.000 . 1 . . . . 1 Met CG . 18474 1 8 . 1 1 2 2 LEU H H 1 8.694 0.007 . 1 . . . . 2 Leu NH . 18474 1 9 . 1 1 2 2 LEU HA H 1 4.353 0.000 . 1 . . . . 2 Leu HA . 18474 1 10 . 1 1 2 2 LEU HB2 H 1 1.554 0.005 . 2 . . . . 2 Leu HB# . 18474 1 11 . 1 1 2 2 LEU HB3 H 1 1.554 0.005 . 2 . . . . 2 Leu HB# . 18474 1 12 . 1 1 2 2 LEU HD11 H 1 0.828 0.009 . 2 . . . . 2 Leu HD# . 18474 1 13 . 1 1 2 2 LEU HD12 H 1 0.828 0.009 . 2 . . . . 2 Leu HD# . 18474 1 14 . 1 1 2 2 LEU HD13 H 1 0.828 0.009 . 2 . . . . 2 Leu HD# . 18474 1 15 . 1 1 2 2 LEU HD21 H 1 0.828 0.009 . 2 . . . . 2 Leu HD# . 18474 1 16 . 1 1 2 2 LEU HD22 H 1 0.828 0.009 . 2 . . . . 2 Leu HD# . 18474 1 17 . 1 1 2 2 LEU HD23 H 1 0.828 0.009 . 2 . . . . 2 Leu HD# . 18474 1 18 . 1 1 2 2 LEU CA C 13 55.678 0.042 . 1 . . . . 2 Leu CA . 18474 1 19 . 1 1 2 2 LEU CB C 13 42.303 0.025 . 1 . . . . 2 Leu CB . 18474 1 20 . 1 1 2 2 LEU CG C 13 27.343 0.000 . 1 . . . . 2 Leu CG . 18474 1 21 . 1 1 2 2 LEU CD1 C 13 24.239 0.000 . 2 . . . . 2 Leu CD1 . 18474 1 22 . 1 1 2 2 LEU N N 15 125.275 0.018 . 1 . . . . 2 Leu N . 18474 1 23 . 1 1 3 3 GLN H H 1 8.566 0.005 . 1 . . . . 3 Gln NH . 18474 1 24 . 1 1 3 3 GLN HA H 1 4.262 0.007 . 1 . . . . 3 Gln HA . 18474 1 25 . 1 1 3 3 GLN HB2 H 1 2.030 0.019 . 2 . . . . 3 Gln HB# . 18474 1 26 . 1 1 3 3 GLN HB3 H 1 2.030 0.019 . 2 . . . . 3 Gln HB# . 18474 1 27 . 1 1 3 3 GLN HG2 H 1 2.303 0.000 . 2 . . . . 3 Gln HG# . 18474 1 28 . 1 1 3 3 GLN HG3 H 1 2.303 0.000 . 2 . . . . 3 Gln HG# . 18474 1 29 . 1 1 3 3 GLN CA C 13 55.779 0.073 . 1 . . . . 3 Gln CA . 18474 1 30 . 1 1 3 3 GLN CB C 13 29.502 0.000 . 1 . . . . 3 Gln CB . 18474 1 31 . 1 1 3 3 GLN CG C 13 34.078 0.000 . 1 . . . . 3 Gln CG . 18474 1 32 . 1 1 3 3 GLN N N 15 122.014 0.060 . 1 . . . . 3 Gln N . 18474 1 33 . 1 1 4 4 GLU H H 1 8.454 0.006 . 1 . . . . 4 Glu NH . 18474 1 34 . 1 1 4 4 GLU HA H 1 4.095 0.001 . 1 . . . . 4 Glu HA . 18474 1 35 . 1 1 4 4 GLU HB2 H 1 1.795 0.004 . 2 . . . . 4 Glu HB# . 18474 1 36 . 1 1 4 4 GLU HB3 H 1 1.795 0.004 . 2 . . . . 4 Glu HB# . 18474 1 37 . 1 1 4 4 GLU HG2 H 1 2.089 0.000 . 2 . . . . 4 Glu HG# . 18474 1 38 . 1 1 4 4 GLU HG3 H 1 2.089 0.000 . 2 . . . . 4 Glu HG# . 18474 1 39 . 1 1 4 4 GLU CA C 13 56.377 0.107 . 1 . . . . 4 Glu CA . 18474 1 40 . 1 1 4 4 GLU CB C 13 30.212 0.095 . 1 . . . . 4 Glu CB . 18474 1 41 . 1 1 4 4 GLU CG C 13 35.973 0.000 . 1 . . . . 4 Glu CG . 18474 1 42 . 1 1 4 4 GLU N N 15 122.807 0.049 . 1 . . . . 4 Glu N . 18474 1 43 . 1 1 5 5 ARG H H 1 8.319 0.006 . 1 . . . . 5 Arg NH . 18474 1 44 . 1 1 5 5 ARG HA H 1 4.224 0.000 . 1 . . . . 5 Arg HA . 18474 1 45 . 1 1 5 5 ARG HB2 H 1 1.466 0.006 . 2 . . . . 5 Arg HB2 . 18474 1 46 . 1 1 5 5 ARG HB3 H 1 1.549 0.015 . 2 . . . . 5 Arg HB3 . 18474 1 47 . 1 1 5 5 ARG HD2 H 1 2.846 0.015 . 2 . . . . 5 Arg HD2 . 18474 1 48 . 1 1 5 5 ARG HD3 H 1 3.088 0.008 . 2 . . . . 5 Arg HD3 . 18474 1 49 . 1 1 5 5 ARG CA C 13 56.072 0.112 . 1 . . . . 5 Arg CA . 18474 1 50 . 1 1 5 5 ARG CB C 13 31.171 0.068 . 1 . . . . 5 Arg CB . 18474 1 51 . 1 1 5 5 ARG CG C 13 26.375 0.000 . 1 . . . . 5 Arg CG . 18474 1 52 . 1 1 5 5 ARG CD C 13 43.864 0.000 . 1 . . . . 5 Arg CD . 18474 1 53 . 1 1 5 5 ARG N N 15 119.884 0.061 . 1 . . . . 5 Arg N . 18474 1 54 . 1 1 6 6 VAL H H 1 8.270 0.006 . 1 . . . . 6 Val NH . 18474 1 55 . 1 1 6 6 VAL HA H 1 4.037 0.000 . 1 . . . . 6 Val HA . 18474 1 56 . 1 1 6 6 VAL HB H 1 1.795 0.014 . 1 . . . . 6 Val HB . 18474 1 57 . 1 1 6 6 VAL HG11 H 1 0.585 0.010 . 2 . . . . 6 Val HG# . 18474 1 58 . 1 1 6 6 VAL HG12 H 1 0.585 0.010 . 2 . . . . 6 Val HG# . 18474 1 59 . 1 1 6 6 VAL HG13 H 1 0.585 0.010 . 2 . . . . 6 Val HG# . 18474 1 60 . 1 1 6 6 VAL HG21 H 1 0.585 0.010 . 2 . . . . 6 Val HG# . 18474 1 61 . 1 1 6 6 VAL HG22 H 1 0.585 0.010 . 2 . . . . 6 Val HG# . 18474 1 62 . 1 1 6 6 VAL HG23 H 1 0.585 0.010 . 2 . . . . 6 Val HG# . 18474 1 63 . 1 1 6 6 VAL CB C 13 33.508 0.000 . 1 . . . . 6 Val CB . 18474 1 64 . 1 1 6 6 VAL N N 15 124.049 0.037 . 1 . . . . 6 Val N . 18474 1 65 . 1 1 7 7 PHE H H 1 8.624 0.006 . 1 . . . . 7 Phe NH . 18474 1 66 . 1 1 7 7 PHE HA H 1 4.598 0.015 . 1 . . . . 7 Phe HA . 18474 1 67 . 1 1 7 7 PHE HB2 H 1 2.668 0.005 . 2 . . . . 7 Phe HB2 . 18474 1 68 . 1 1 7 7 PHE HB3 H 1 2.780 0.018 . 2 . . . . 7 Phe HB3 . 18474 1 69 . 1 1 7 7 PHE CA C 13 58.260 0.127 . 1 . . . . 7 Phe CA . 18474 1 70 . 1 1 7 7 PHE CB C 13 41.227 0.059 . 1 . . . . 7 Phe CB . 18474 1 71 . 1 1 7 7 PHE N N 15 124.336 0.072 . 1 . . . . 7 Phe N . 18474 1 72 . 1 1 8 8 HIS H H 1 9.077 0.012 . 1 . . . . 8 His NH . 18474 1 73 . 1 1 8 8 HIS HA H 1 4.872 0.007 . 1 . . . . 8 His HA . 18474 1 74 . 1 1 8 8 HIS HB2 H 1 2.859 0.015 . 2 . . . . 8 His HB2 . 18474 1 75 . 1 1 8 8 HIS HB3 H 1 3.180 0.010 . 2 . . . . 8 His HB3 . 18474 1 76 . 1 1 8 8 HIS CA C 13 53.570 0.083 . 1 . . . . 8 His CA . 18474 1 77 . 1 1 8 8 HIS CB C 13 31.298 0.036 . 1 . . . . 8 His CB . 18474 1 78 . 1 1 8 8 HIS N N 15 118.511 0.062 . 1 . . . . 8 His N . 18474 1 79 . 1 1 9 9 ILE H H 1 8.762 0.005 . 1 . . . . 9 Ile NH . 18474 1 80 . 1 1 9 9 ILE HA H 1 3.244 0.007 . 1 . . . . 9 Ile HA . 18474 1 81 . 1 1 9 9 ILE HB H 1 1.613 0.003 . 1 . . . . 9 Ile HB . 18474 1 82 . 1 1 9 9 ILE HG21 H 1 0.858 0.005 . 1 . . . . 9 Ile HG2# . 18474 1 83 . 1 1 9 9 ILE HG22 H 1 0.858 0.005 . 1 . . . . 9 Ile HG2# . 18474 1 84 . 1 1 9 9 ILE HG23 H 1 0.858 0.005 . 1 . . . . 9 Ile HG2# . 18474 1 85 . 1 1 9 9 ILE CA C 13 64.535 0.025 . 1 . . . . 9 Ile CA . 18474 1 86 . 1 1 9 9 ILE CB C 13 37.402 0.065 . 1 . . . . 9 Ile CB . 18474 1 87 . 1 1 9 9 ILE CG2 C 13 17.171 0.000 . 1 . . . . 9 Ile CG2 . 18474 1 88 . 1 1 9 9 ILE CD1 C 13 13.404 0.000 . 1 . . . . 9 Ile CD . 18474 1 89 . 1 1 9 9 ILE N N 15 121.765 0.035 . 1 . . . . 9 Ile N . 18474 1 90 . 1 1 10 10 ASN H H 1 9.180 0.005 . 1 . . . . 10 Asn NH . 18474 1 91 . 1 1 10 10 ASN HA H 1 3.567 0.002 . 1 . . . . 10 Asn HA . 18474 1 92 . 1 1 10 10 ASN CA C 13 56.253 0.000 . 1 . . . . 10 Asn CA . 18474 1 93 . 1 1 10 10 ASN CB C 13 35.481 0.037 . 1 . . . . 10 Asn CB . 18474 1 94 . 1 1 10 10 ASN N N 15 117.829 0.046 . 1 . . . . 10 Asn N . 18474 1 95 . 1 1 11 11 ASP H H 1 8.493 0.007 . 1 . . . . 11 Asp NH . 18474 1 96 . 1 1 11 11 ASP HA H 1 4.873 0.009 . 1 . . . . 11 Asp HA . 18474 1 97 . 1 1 11 11 ASP HB2 H 1 2.720 0.006 . 2 . . . . 11 Asp HB2 . 18474 1 98 . 1 1 11 11 ASP HB3 H 1 3.213 0.010 . 2 . . . . 11 Asp HB3 . 18474 1 99 . 1 1 11 11 ASP CA C 13 55.894 0.124 . 1 . . . . 11 Asp CA . 18474 1 100 . 1 1 11 11 ASP CB C 13 41.209 0.023 . 1 . . . . 11 Asp CB . 18474 1 101 . 1 1 11 11 ASP N N 15 121.477 0.061 . 1 . . . . 11 Asp N . 18474 1 102 . 1 1 12 12 ARG H H 1 8.926 0.007 . 1 . . . . 12 Arg NH . 18474 1 103 . 1 1 12 12 ARG HA H 1 5.198 0.015 . 1 . . . . 12 Arg HA . 18474 1 104 . 1 1 12 12 ARG HB2 H 1 1.325 0.011 . 2 . . . . 12 Arg HB2 . 18474 1 105 . 1 1 12 12 ARG HB3 H 1 1.975 0.009 . 2 . . . . 12 Arg HB3 . 18474 1 106 . 1 1 12 12 ARG CA C 13 55.948 0.104 . 1 . . . . 12 Arg CA . 18474 1 107 . 1 1 12 12 ARG CB C 13 31.598 0.066 . 1 . . . . 12 Arg CB . 18474 1 108 . 1 1 12 12 ARG CG C 13 27.300 0.000 . 1 . . . . 12 Arg CG . 18474 1 109 . 1 1 12 12 ARG N N 15 121.851 0.040 . 1 . . . . 12 Arg N . 18474 1 110 . 1 1 13 13 VAL H H 1 9.367 0.008 . 1 . . . . 13 Val NH . 18474 1 111 . 1 1 13 13 VAL HA H 1 5.282 0.007 . 1 . . . . 13 Val HA . 18474 1 112 . 1 1 13 13 VAL HB H 1 2.516 0.013 . 1 . . . . 13 Val HB . 18474 1 113 . 1 1 13 13 VAL HG11 H 1 0.488 0.007 . 2 . . . . 13 Val HG1 . 18474 1 114 . 1 1 13 13 VAL HG12 H 1 0.488 0.007 . 2 . . . . 13 Val HG1 . 18474 1 115 . 1 1 13 13 VAL HG13 H 1 0.488 0.007 . 2 . . . . 13 Val HG1 . 18474 1 116 . 1 1 13 13 VAL HG21 H 1 0.651 0.005 . 2 . . . . 13 Val HG2 . 18474 1 117 . 1 1 13 13 VAL HG22 H 1 0.651 0.005 . 2 . . . . 13 Val HG2 . 18474 1 118 . 1 1 13 13 VAL HG23 H 1 0.651 0.005 . 2 . . . . 13 Val HG2 . 18474 1 119 . 1 1 13 13 VAL CA C 13 59.543 0.086 . 1 . . . . 13 Val CA . 18474 1 120 . 1 1 13 13 VAL CB C 13 35.431 0.032 . 1 . . . . 13 Val CB . 18474 1 121 . 1 1 13 13 VAL CG1 C 13 22.399 0.000 . 2 . . . . 13 Val CG# . 18474 1 122 . 1 1 13 13 VAL CG2 C 13 22.399 0.000 . 2 . . . . 13 Val CG# . 18474 1 123 . 1 1 13 13 VAL N N 15 117.353 0.055 . 1 . . . . 13 Val N . 18474 1 124 . 1 1 14 14 TRP H H 1 9.120 0.006 . 1 . . . . 14 Trp NH . 18474 1 125 . 1 1 14 14 TRP HA H 1 5.121 0.003 . 1 . . . . 14 Trp HA . 18474 1 126 . 1 1 14 14 TRP HB2 H 1 3.167 0.015 . 2 . . . . 14 Trp HB# . 18474 1 127 . 1 1 14 14 TRP HB3 H 1 3.167 0.015 . 2 . . . . 14 Trp HB# . 18474 1 128 . 1 1 14 14 TRP CA C 13 56.731 0.104 . 1 . . . . 14 Trp CA . 18474 1 129 . 1 1 14 14 TRP CB C 13 32.651 0.079 . 1 . . . . 14 Trp CB . 18474 1 130 . 1 1 14 14 TRP N N 15 119.541 0.057 . 1 . . . . 14 Trp N . 18474 1 131 . 1 1 15 15 LEU H H 1 9.536 0.007 . 1 . . . . 15 Leu NH . 18474 1 132 . 1 1 15 15 LEU HA H 1 5.461 0.014 . 1 . . . . 15 Leu HA . 18474 1 133 . 1 1 15 15 LEU HB2 H 1 1.026 0.005 . 2 . . . . 15 Leu HB2 . 18474 1 134 . 1 1 15 15 LEU HB3 H 1 2.065 0.005 . 2 . . . . 15 Leu HB3 . 18474 1 135 . 1 1 15 15 LEU HG H 1 0.724 0.006 . 1 . . . . 15 Leu HG . 18474 1 136 . 1 1 15 15 LEU HD11 H 1 0.514 0.006 . 2 . . . . 15 Leu HD# . 18474 1 137 . 1 1 15 15 LEU HD12 H 1 0.514 0.006 . 2 . . . . 15 Leu HD# . 18474 1 138 . 1 1 15 15 LEU HD13 H 1 0.514 0.006 . 2 . . . . 15 Leu HD# . 18474 1 139 . 1 1 15 15 LEU HD21 H 1 0.514 0.006 . 2 . . . . 15 Leu HD# . 18474 1 140 . 1 1 15 15 LEU HD22 H 1 0.514 0.006 . 2 . . . . 15 Leu HD# . 18474 1 141 . 1 1 15 15 LEU HD23 H 1 0.514 0.006 . 2 . . . . 15 Leu HD# . 18474 1 142 . 1 1 15 15 LEU CA C 13 52.843 0.156 . 1 . . . . 15 Leu CA . 18474 1 143 . 1 1 15 15 LEU CB C 13 46.548 0.064 . 1 . . . . 15 Leu CB . 18474 1 144 . 1 1 15 15 LEU CG C 13 26.409 0.000 . 1 . . . . 15 Leu CG . 18474 1 145 . 1 1 15 15 LEU CD1 C 13 23.531 0.000 . 2 . . . . 15 Leu CD# . 18474 1 146 . 1 1 15 15 LEU CD2 C 13 23.531 0.000 . 2 . . . . 15 Leu CD# . 18474 1 147 . 1 1 15 15 LEU N N 15 123.465 0.044 . 1 . . . . 15 Leu N . 18474 1 148 . 1 1 16 16 LYS H H 1 9.170 0.008 . 1 . . . . 16 Lys NH . 18474 1 149 . 1 1 16 16 LYS HA H 1 4.226 0.004 . 1 . . . . 16 Lys HA . 18474 1 150 . 1 1 16 16 LYS HB2 H 1 1.166 0.000 . 2 . . . . 16 Lys HB2 . 18474 1 151 . 1 1 16 16 LYS HB3 H 1 1.366 0.000 . 2 . . . . 16 Lys HB3 . 18474 1 152 . 1 1 16 16 LYS HG2 H 1 0.076 0.014 . 2 . . . . 16 Lys HG# . 18474 1 153 . 1 1 16 16 LYS HG3 H 1 0.076 0.014 . 2 . . . . 16 Lys HG# . 18474 1 154 . 1 1 16 16 LYS HD2 H 1 0.820 0.009 . 2 . . . . 16 Lys HD# . 18474 1 155 . 1 1 16 16 LYS HD3 H 1 0.820 0.009 . 2 . . . . 16 Lys HD# . 18474 1 156 . 1 1 16 16 LYS HE2 H 1 2.587 0.004 . 2 . . . . 16 Lys HE# . 18474 1 157 . 1 1 16 16 LYS HE3 H 1 2.587 0.004 . 2 . . . . 16 Lys HE# . 18474 1 158 . 1 1 16 16 LYS CA C 13 56.790 0.000 . 1 . . . . 16 Lys CA . 18474 1 159 . 1 1 16 16 LYS CB C 13 31.638 0.000 . 1 . . . . 16 Lys CB . 18474 1 160 . 1 1 16 16 LYS CG C 13 24.757 0.000 . 1 . . . . 16 Lys CG . 18474 1 161 . 1 1 16 16 LYS N N 15 131.058 0.060 . 1 . . . . 16 Lys N . 18474 1 162 . 1 1 17 17 THR H H 1 8.412 0.004 . 1 . . . . 17 Thr NH . 18474 1 163 . 1 1 17 17 THR HA H 1 4.226 0.004 . 1 . . . . 17 Thr HA . 18474 1 164 . 1 1 17 17 THR HG21 H 1 1.046 0.007 . 1 . . . . 17 Thr HG2# . 18474 1 165 . 1 1 17 17 THR HG22 H 1 1.046 0.007 . 1 . . . . 17 Thr HG2# . 18474 1 166 . 1 1 17 17 THR HG23 H 1 1.046 0.007 . 1 . . . . 17 Thr HG2# . 18474 1 167 . 1 1 17 17 THR CA C 13 61.407 0.022 . 1 . . . . 17 Thr CA . 18474 1 168 . 1 1 17 17 THR CB C 13 69.141 0.002 . 1 . . . . 17 Thr CB . 18474 1 169 . 1 1 17 17 THR CG2 C 13 21.766 0.000 . 1 . . . . 17 Thr CG2 . 18474 1 170 . 1 1 17 17 THR N N 15 119.805 0.081 . 1 . . . . 17 Thr N . 18474 1 171 . 1 1 18 18 GLY H H 1 7.713 0.006 . 1 . . . . 18 Gly NH . 18474 1 172 . 1 1 18 18 GLY HA2 H 1 4.030 0.000 . 2 . . . . 18 Gly HA# . 18474 1 173 . 1 1 18 18 GLY HA3 H 1 4.030 0.000 . 2 . . . . 18 Gly HA# . 18474 1 174 . 1 1 18 18 GLY CA C 13 44.586 0.078 . 1 . . . . 18 Gly CA . 18474 1 175 . 1 1 18 18 GLY N N 15 110.461 0.034 . 1 . . . . 18 Gly N . 18474 1 176 . 1 1 19 19 ALA H H 1 8.544 0.008 . 1 . . . . 19 Ala NH . 18474 1 177 . 1 1 19 19 ALA HA H 1 3.934 0.002 . 1 . . . . 19 Ala HA . 18474 1 178 . 1 1 19 19 ALA HB1 H 1 1.285 0.004 . 1 . . . . 19 Ala HB# . 18474 1 179 . 1 1 19 19 ALA HB2 H 1 1.285 0.004 . 1 . . . . 19 Ala HB# . 18474 1 180 . 1 1 19 19 ALA HB3 H 1 1.285 0.004 . 1 . . . . 19 Ala HB# . 18474 1 181 . 1 1 19 19 ALA CA C 13 54.908 0.101 . 1 . . . . 19 Ala CA . 18474 1 182 . 1 1 19 19 ALA CB C 13 18.139 0.155 . 1 . . . . 19 Ala CB . 18474 1 183 . 1 1 19 19 ALA N N 15 122.861 0.089 . 1 . . . . 19 Ala N . 18474 1 184 . 1 1 20 20 ASN H H 1 8.621 0.010 . 1 . . . . 20 Asn NH . 18474 1 185 . 1 1 20 20 ASN HA H 1 4.655 0.009 . 1 . . . . 20 Asn HA . 18474 1 186 . 1 1 20 20 ASN HB2 H 1 2.606 0.004 . 2 . . . . 20 Asn HB2 . 18474 1 187 . 1 1 20 20 ASN HB3 H 1 2.919 0.009 . 2 . . . . 20 Asn HB3 . 18474 1 188 . 1 1 20 20 ASN CA C 13 52.885 0.104 . 1 . . . . 20 Asn CA . 18474 1 189 . 1 1 20 20 ASN CB C 13 39.826 0.093 . 1 . . . . 20 Asn CB . 18474 1 190 . 1 1 20 20 ASN N N 15 114.108 0.045 . 1 . . . . 20 Asn N . 18474 1 191 . 1 1 21 21 THR H H 1 6.900 0.020 . 1 . . . . 21 Thr NH . 18474 1 192 . 1 1 21 21 THR HA H 1 4.621 0.008 . 1 . . . . 21 Thr HA . 18474 1 193 . 1 1 21 21 THR HB H 1 3.854 0.002 . 1 . . . . 21 Thr HB . 18474 1 194 . 1 1 21 21 THR HG21 H 1 1.215 0.012 . 1 . . . . 21 Thr HG2# . 18474 1 195 . 1 1 21 21 THR HG22 H 1 1.215 0.012 . 1 . . . . 21 Thr HG2# . 18474 1 196 . 1 1 21 21 THR HG23 H 1 1.215 0.012 . 1 . . . . 21 Thr HG2# . 18474 1 197 . 1 1 21 21 THR CA C 13 62.089 0.104 . 1 . . . . 21 Thr CA . 18474 1 198 . 1 1 21 21 THR CB C 13 71.597 0.081 . 1 . . . . 21 Thr CB . 18474 1 199 . 1 1 21 21 THR CG2 C 13 21.377 0.000 . 1 . . . . 21 Thr CG2 . 18474 1 200 . 1 1 21 21 THR N N 15 112.308 0.152 . 1 . . . . 21 Thr N . 18474 1 201 . 1 1 22 22 TRP H H 1 8.353 0.009 . 1 . . . . 22 Trp NH . 18474 1 202 . 1 1 22 22 TRP HA H 1 5.378 0.004 . 1 . . . . 22 Trp HA . 18474 1 203 . 1 1 22 22 TRP HB2 H 1 2.581 0.011 . 2 . . . . 22 Trp HB# . 18474 1 204 . 1 1 22 22 TRP HB3 H 1 2.581 0.011 . 2 . . . . 22 Trp HB# . 18474 1 205 . 1 1 22 22 TRP CA C 13 56.319 0.098 . 1 . . . . 22 Trp CA . 18474 1 206 . 1 1 22 22 TRP CB C 13 32.889 0.067 . 1 . . . . 22 Trp CB . 18474 1 207 . 1 1 22 22 TRP N N 15 124.995 0.048 . 1 . . . . 22 Trp N . 18474 1 208 . 1 1 23 23 TRP H H 1 10.064 0.006 . 1 . . . . 23 Trp NH . 18474 1 209 . 1 1 23 23 TRP HB2 H 1 3.224 0.000 . 2 . . . . 23 Trp HB# . 18474 1 210 . 1 1 23 23 TRP HB3 H 1 3.224 0.000 . 2 . . . . 23 Trp HB# . 18474 1 211 . 1 1 23 23 TRP CA C 13 55.114 0.000 . 1 . . . . 23 Trp CA . 18474 1 212 . 1 1 23 23 TRP CB C 13 34.743 0.000 . 1 . . . . 23 Trp CB . 18474 1 213 . 1 1 23 23 TRP N N 15 124.538 0.045 . 1 . . . . 23 Trp N . 18474 1 214 . 1 1 24 24 PRO HA H 1 4.989 0.005 . 1 . . . . 24 Pro HA . 18474 1 215 . 1 1 24 24 PRO HB2 H 1 1.075 0.000 . 2 . . . . 24 Pro HB2 . 18474 1 216 . 1 1 24 24 PRO HB3 H 1 1.264 0.010 . 2 . . . . 24 Pro HB3 . 18474 1 217 . 1 1 24 24 PRO CA C 13 62.405 0.065 . 1 . . . . 24 Pro CA . 18474 1 218 . 1 1 24 24 PRO CB C 13 31.868 0.037 . 1 . . . . 24 Pro CB . 18474 1 219 . 1 1 24 24 PRO CG C 13 27.706 0.000 . 1 . . . . 24 Pro CG . 18474 1 220 . 1 1 24 24 PRO CD C 13 50.170 0.000 . 1 . . . . 24 Pro CD . 18474 1 221 . 1 1 25 25 ALA H H 1 9.511 0.007 . 1 . . . . 25 Ala NH . 18474 1 222 . 1 1 25 25 ALA HA H 1 4.816 0.004 . 1 . . . . 25 Ala HA . 18474 1 223 . 1 1 25 25 ALA HB1 H 1 1.012 0.008 . 1 . . . . 25 Ala HB . 18474 1 224 . 1 1 25 25 ALA HB2 H 1 1.012 0.008 . 1 . . . . 25 Ala HB . 18474 1 225 . 1 1 25 25 ALA HB3 H 1 1.012 0.008 . 1 . . . . 25 Ala HB . 18474 1 226 . 1 1 25 25 ALA CA C 13 51.151 0.094 . 1 . . . . 25 Ala CA . 18474 1 227 . 1 1 25 25 ALA CB C 13 23.345 0.151 . 1 . . . . 25 Ala CB . 18474 1 228 . 1 1 25 25 ALA N N 15 124.577 0.078 . 1 . . . . 25 Ala N . 18474 1 229 . 1 1 26 26 LYS H H 1 7.994 0.007 . 1 . . . . 26 Lys NH . 18474 1 230 . 1 1 26 26 LYS HA H 1 5.255 0.004 . 1 . . . . 26 Lys HA . 18474 1 231 . 1 1 26 26 LYS HB2 H 1 1.530 0.015 . 2 . . . . 26 Lys HB# . 18474 1 232 . 1 1 26 26 LYS HB3 H 1 1.530 0.015 . 2 . . . . 26 Lys HB# . 18474 1 233 . 1 1 26 26 LYS HD2 H 1 1.121 0.006 . 2 . . . . 26 Lys HD# . 18474 1 234 . 1 1 26 26 LYS HD3 H 1 1.121 0.006 . 2 . . . . 26 Lys HD# . 18474 1 235 . 1 1 26 26 LYS CA C 13 54.902 0.078 . 1 . . . . 26 Lys CA . 18474 1 236 . 1 1 26 26 LYS CB C 13 35.264 0.056 . 1 . . . . 26 Lys CB . 18474 1 237 . 1 1 26 26 LYS CG C 13 24.870 0.000 . 1 . . . . 26 Lys CG . 18474 1 238 . 1 1 26 26 LYS N N 15 121.161 0.028 . 1 . . . . 26 Lys N . 18474 1 239 . 1 1 27 27 VAL H H 1 8.947 0.006 . 1 . . . . 27 Val NH . 18474 1 240 . 1 1 27 27 VAL HA H 1 4.117 0.009 . 1 . . . . 27 Val HA . 18474 1 241 . 1 1 27 27 VAL HB H 1 2.412 0.008 . 1 . . . . 27 Val HB . 18474 1 242 . 1 1 27 27 VAL HG11 H 1 0.701 0.009 . 2 . . . . 27 Val HG1 . 18474 1 243 . 1 1 27 27 VAL HG12 H 1 0.701 0.009 . 2 . . . . 27 Val HG1 . 18474 1 244 . 1 1 27 27 VAL HG13 H 1 0.701 0.009 . 2 . . . . 27 Val HG1 . 18474 1 245 . 1 1 27 27 VAL HG21 H 1 0.879 0.006 . 2 . . . . 27 Val HG2 . 18474 1 246 . 1 1 27 27 VAL HG22 H 1 0.879 0.006 . 2 . . . . 27 Val HG2 . 18474 1 247 . 1 1 27 27 VAL HG23 H 1 0.879 0.006 . 2 . . . . 27 Val HG2 . 18474 1 248 . 1 1 27 27 VAL CA C 13 63.587 0.077 . 1 . . . . 27 Val CA . 18474 1 249 . 1 1 27 27 VAL CB C 13 31.955 0.027 . 1 . . . . 27 Val CB . 18474 1 250 . 1 1 27 27 VAL CG1 C 13 22.513 0.000 . 2 . . . . 27 Val CG# . 18474 1 251 . 1 1 27 27 VAL CG2 C 13 22.513 0.000 . 2 . . . . 27 Val CG# . 18474 1 252 . 1 1 27 27 VAL N N 15 125.998 0.071 . 1 . . . . 27 Val N . 18474 1 253 . 1 1 28 28 THR H H 1 9.480 0.014 . 1 . . . . 28 Thr NH . 18474 1 254 . 1 1 28 28 THR HA H 1 4.597 0.006 . 1 . . . . 28 Thr HA . 18474 1 255 . 1 1 28 28 THR HB H 1 4.332 0.009 . 1 . . . . 28 Thr HB . 18474 1 256 . 1 1 28 28 THR HG21 H 1 1.149 0.007 . 1 . . . . 28 Thr HG2# . 18474 1 257 . 1 1 28 28 THR HG22 H 1 1.149 0.007 . 1 . . . . 28 Thr HG2# . 18474 1 258 . 1 1 28 28 THR HG23 H 1 1.149 0.007 . 1 . . . . 28 Thr HG2# . 18474 1 259 . 1 1 28 28 THR CA C 13 63.190 0.056 . 1 . . . . 28 Thr CA . 18474 1 260 . 1 1 28 28 THR CB C 13 69.061 0.029 . 1 . . . . 28 Thr CB . 18474 1 261 . 1 1 28 28 THR CG2 C 13 22.564 0.000 . 1 . . . . 28 Thr CG2 . 18474 1 262 . 1 1 28 28 THR N N 15 121.217 0.047 . 1 . . . . 28 Thr N . 18474 1 263 . 1 1 29 29 SER H H 1 7.736 0.005 . 1 . . . . 29 Ser NH . 18474 1 264 . 1 1 29 29 SER HA H 1 4.405 0.007 . 1 . . . . 29 Ser HA . 18474 1 265 . 1 1 29 29 SER HB2 H 1 3.671 0.006 . 2 . . . . 29 Ser HB2 . 18474 1 266 . 1 1 29 29 SER HB3 H 1 3.761 0.009 . 2 . . . . 29 Ser HB3 . 18474 1 267 . 1 1 29 29 SER CA C 13 58.815 0.117 . 1 . . . . 29 Ser CA . 18474 1 268 . 1 1 29 29 SER CB C 13 64.616 0.108 . 1 . . . . 29 Ser CB . 18474 1 269 . 1 1 29 29 SER N N 15 116.002 0.045 . 1 . . . . 29 Ser N . 18474 1 270 . 1 1 30 30 VAL H H 1 8.330 0.005 . 1 . . . . 30 Val NH . 18474 1 271 . 1 1 30 30 VAL HA H 1 4.727 0.005 . 1 . . . . 30 Val HA . 18474 1 272 . 1 1 30 30 VAL HB H 1 2.011 0.006 . 1 . . . . 30 Val HB . 18474 1 273 . 1 1 30 30 VAL HG11 H 1 0.841 0.005 . 2 . . . . 30 Val HG# . 18474 1 274 . 1 1 30 30 VAL HG12 H 1 0.841 0.005 . 2 . . . . 30 Val HG# . 18474 1 275 . 1 1 30 30 VAL HG13 H 1 0.841 0.005 . 2 . . . . 30 Val HG# . 18474 1 276 . 1 1 30 30 VAL HG21 H 1 0.841 0.005 . 2 . . . . 30 Val HG# . 18474 1 277 . 1 1 30 30 VAL HG22 H 1 0.841 0.005 . 2 . . . . 30 Val HG# . 18474 1 278 . 1 1 30 30 VAL HG23 H 1 0.841 0.005 . 2 . . . . 30 Val HG# . 18474 1 279 . 1 1 30 30 VAL CA C 13 61.838 0.147 . 1 . . . . 30 Val CA . 18474 1 280 . 1 1 30 30 VAL CB C 13 34.715 0.038 . 1 . . . . 30 Val CB . 18474 1 281 . 1 1 30 30 VAL CG1 C 13 21.052 0.000 . 2 . . . . 30 Val CG# . 18474 1 282 . 1 1 30 30 VAL CG2 C 13 21.052 0.000 . 2 . . . . 30 Val CG# . 18474 1 283 . 1 1 30 30 VAL N N 15 121.421 0.044 . 1 . . . . 30 Val N . 18474 1 284 . 1 1 31 31 THR H H 1 8.505 0.006 . 1 . . . . 31 Thr NH . 18474 1 285 . 1 1 31 31 THR HA H 1 4.574 0.003 . 1 . . . . 31 Thr HA . 18474 1 286 . 1 1 31 31 THR HB H 1 4.135 0.005 . 1 . . . . 31 Thr HB . 18474 1 287 . 1 1 31 31 THR HG21 H 1 1.161 0.012 . 1 . . . . 31 Thr HG2# . 18474 1 288 . 1 1 31 31 THR HG22 H 1 1.161 0.012 . 1 . . . . 31 Thr HG2# . 18474 1 289 . 1 1 31 31 THR HG23 H 1 1.161 0.012 . 1 . . . . 31 Thr HG2# . 18474 1 290 . 1 1 31 31 THR CA C 13 61.567 0.021 . 1 . . . . 31 Thr CA . 18474 1 291 . 1 1 31 31 THR CB C 13 70.923 0.026 . 1 . . . . 31 Thr CB . 18474 1 292 . 1 1 31 31 THR N N 15 119.112 0.041 . 1 . . . . 31 Thr N . 18474 1 293 . 1 1 32 32 GLY H H 1 8.688 0.008 . 1 . . . . 32 Gly NH . 18474 1 294 . 1 1 32 32 GLY HA2 H 1 3.951 0.004 . 2 . . . . 32 Gly HA2 . 18474 1 295 . 1 1 32 32 GLY HA3 H 1 4.165 0.008 . 2 . . . . 32 Gly HA3 . 18474 1 296 . 1 1 32 32 GLY CA C 13 45.444 0.136 . 1 . . . . 32 Gly CA . 18474 1 297 . 1 1 32 32 GLY N N 15 112.159 0.015 . 1 . . . . 32 Gly N . 18474 1 298 . 1 1 33 33 VAL H H 1 8.172 0.004 . 1 . . . . 33 Val NH . 18474 1 299 . 1 1 33 33 VAL HA H 1 4.086 0.003 . 1 . . . . 33 Val HA . 18474 1 300 . 1 1 33 33 VAL HB H 1 1.974 0.011 . 1 . . . . 33 Val HB . 18474 1 301 . 1 1 33 33 VAL HG11 H 1 0.834 0.006 . 2 . . . . 33 Val HG# . 18474 1 302 . 1 1 33 33 VAL HG12 H 1 0.834 0.006 . 2 . . . . 33 Val HG# . 18474 1 303 . 1 1 33 33 VAL HG13 H 1 0.834 0.006 . 2 . . . . 33 Val HG# . 18474 1 304 . 1 1 33 33 VAL HG21 H 1 0.834 0.006 . 2 . . . . 33 Val HG# . 18474 1 305 . 1 1 33 33 VAL HG22 H 1 0.834 0.006 . 2 . . . . 33 Val HG# . 18474 1 306 . 1 1 33 33 VAL HG23 H 1 0.834 0.006 . 2 . . . . 33 Val HG# . 18474 1 307 . 1 1 33 33 VAL CA C 13 62.344 0.059 . 1 . . . . 33 Val CA . 18474 1 308 . 1 1 33 33 VAL CB C 13 32.843 0.054 . 1 . . . . 33 Val CB . 18474 1 309 . 1 1 33 33 VAL CG1 C 13 21.020 0.000 . 2 . . . . 33 Val CG# . 18474 1 310 . 1 1 33 33 VAL CG2 C 13 21.020 0.000 . 2 . . . . 33 Val CG# . 18474 1 311 . 1 1 33 33 VAL N N 15 120.000 0.044 . 1 . . . . 33 Val N . 18474 1 312 . 1 1 34 34 GLU H H 1 8.630 0.004 . 1 . . . . 34 Glu NH . 18474 1 313 . 1 1 34 34 GLU HA H 1 4.258 0.004 . 1 . . . . 34 Glu HA . 18474 1 314 . 1 1 34 34 GLU HB2 H 1 1.938 0.003 . 2 . . . . 34 Glu HB# . 18474 1 315 . 1 1 34 34 GLU HB3 H 1 1.938 0.003 . 2 . . . . 34 Glu HB# . 18474 1 316 . 1 1 34 34 GLU HG2 H 1 2.206 0.009 . 2 . . . . 34 Glu HG# . 18474 1 317 . 1 1 34 34 GLU HG3 H 1 2.206 0.009 . 2 . . . . 34 Glu HG# . 18474 1 318 . 1 1 34 34 GLU CA C 13 56.743 0.045 . 1 . . . . 34 Glu CA . 18474 1 319 . 1 1 34 34 GLU CB C 13 30.399 0.193 . 1 . . . . 34 Glu CB . 18474 1 320 . 1 1 34 34 GLU CG C 13 36.102 0.000 . 1 . . . . 34 Glu CG . 18474 1 321 . 1 1 34 34 GLU N N 15 124.972 0.035 . 1 . . . . 34 Glu N . 18474 1 322 . 1 1 35 35 GLY H H 1 8.441 0.005 . 1 . . . . 35 Gly NH . 18474 1 323 . 1 1 35 35 GLY HA2 H 1 3.955 0.008 . 2 . . . . 35 Gly HA# . 18474 1 324 . 1 1 35 35 GLY HA3 H 1 3.955 0.008 . 2 . . . . 35 Gly HA# . 18474 1 325 . 1 1 35 35 GLY CA C 13 45.259 0.158 . 1 . . . . 35 Gly CA . 18474 1 326 . 1 1 35 35 GLY N N 15 110.320 0.032 . 1 . . . . 35 Gly N . 18474 1 327 . 1 1 36 36 VAL H H 1 8.133 0.005 . 1 . . . . 36 Val NH . 18474 1 328 . 1 1 36 36 VAL HA H 1 4.057 0.004 . 1 . . . . 36 Val HA . 18474 1 329 . 1 1 36 36 VAL HB H 1 2.019 0.012 . 1 . . . . 36 Val HB . 18474 1 330 . 1 1 36 36 VAL HG11 H 1 0.849 0.007 . 2 . . . . 36 Val HG# . 18474 1 331 . 1 1 36 36 VAL HG12 H 1 0.849 0.007 . 2 . . . . 36 Val HG# . 18474 1 332 . 1 1 36 36 VAL HG13 H 1 0.849 0.007 . 2 . . . . 36 Val HG# . 18474 1 333 . 1 1 36 36 VAL HG21 H 1 0.849 0.007 . 2 . . . . 36 Val HG# . 18474 1 334 . 1 1 36 36 VAL HG22 H 1 0.849 0.007 . 2 . . . . 36 Val HG# . 18474 1 335 . 1 1 36 36 VAL HG23 H 1 0.849 0.007 . 2 . . . . 36 Val HG# . 18474 1 336 . 1 1 36 36 VAL CA C 13 62.733 0.064 . 1 . . . . 36 Val CA . 18474 1 337 . 1 1 36 36 VAL CB C 13 32.595 0.069 . 1 . . . . 36 Val CB . 18474 1 338 . 1 1 36 36 VAL CG1 C 13 20.762 0.000 . 2 . . . . 36 Val CG# . 18474 1 339 . 1 1 36 36 VAL CG2 C 13 20.762 0.000 . 2 . . . . 36 Val CG# . 18474 1 340 . 1 1 36 36 VAL N N 15 119.102 0.027 . 1 . . . . 36 Val N . 18474 1 341 . 1 1 37 37 ASP H H 1 8.473 0.005 . 1 . . . . 37 Asp NH . 18474 1 342 . 1 1 37 37 ASP HA H 1 4.503 0.006 . 1 . . . . 37 Asp HA . 18474 1 343 . 1 1 37 37 ASP HB2 H 1 2.662 0.005 . 2 . . . . 37 Asp HB# . 18474 1 344 . 1 1 37 37 ASP HB3 H 1 2.662 0.005 . 2 . . . . 37 Asp HB# . 18474 1 345 . 1 1 37 37 ASP CA C 13 54.541 0.120 . 1 . . . . 37 Asp CA . 18474 1 346 . 1 1 37 37 ASP CB C 13 40.921 0.101 . 1 . . . . 37 Asp CB . 18474 1 347 . 1 1 37 37 ASP N N 15 122.326 0.034 . 1 . . . . 37 Asp N . 18474 1 348 . 1 1 38 38 GLY H H 1 8.292 0.005 . 1 . . . . 38 Gly NH . 18474 1 349 . 1 1 38 38 GLY HA2 H 1 3.800 0.002 . 2 . . . . 38 Gly HA2 . 18474 1 350 . 1 1 38 38 GLY HA3 H 1 3.976 0.008 . 2 . . . . 38 Gly HA3 . 18474 1 351 . 1 1 38 38 GLY CA C 13 45.830 0.105 . 1 . . . . 38 Gly CA . 18474 1 352 . 1 1 38 38 GLY N N 15 108.882 0.019 . 1 . . . . 38 Gly N . 18474 1 353 . 1 1 39 39 ARG H H 1 8.038 0.004 . 1 . . . . 39 Arg NH . 18474 1 354 . 1 1 39 39 ARG HA H 1 4.375 0.006 . 1 . . . . 39 Arg HA . 18474 1 355 . 1 1 39 39 ARG HB2 H 1 1.788 0.009 . 2 . . . . 39 Arg HB# . 18474 1 356 . 1 1 39 39 ARG HB3 H 1 1.788 0.009 . 2 . . . . 39 Arg HB# . 18474 1 357 . 1 1 39 39 ARG HG2 H 1 1.554 0.006 . 2 . . . . 39 Arg HG# . 18474 1 358 . 1 1 39 39 ARG HG3 H 1 1.554 0.006 . 2 . . . . 39 Arg HG# . 18474 1 359 . 1 1 39 39 ARG HD2 H 1 3.124 0.010 . 2 . . . . 39 Arg HD# . 18474 1 360 . 1 1 39 39 ARG HD3 H 1 3.124 0.010 . 2 . . . . 39 Arg HD# . 18474 1 361 . 1 1 39 39 ARG CA C 13 56.079 0.162 . 1 . . . . 39 Arg CA . 18474 1 362 . 1 1 39 39 ARG CB C 13 30.790 0.067 . 1 . . . . 39 Arg CB . 18474 1 363 . 1 1 39 39 ARG CG C 13 27.150 0.000 . 1 . . . . 39 Arg CG . 18474 1 364 . 1 1 39 39 ARG CD C 13 43.330 0.000 . 1 . . . . 39 Arg CD . 18474 1 365 . 1 1 39 39 ARG N N 15 120.044 0.026 . 1 . . . . 39 Arg N . 18474 1 366 . 1 1 40 40 SER H H 1 8.432 0.005 . 1 . . . . 40 Ser NH . 18474 1 367 . 1 1 40 40 SER HA H 1 4.437 0.009 . 1 . . . . 40 Ser HA . 18474 1 368 . 1 1 40 40 SER HB2 H 1 3.845 0.000 . 2 . . . . 40 Ser HB# . 18474 1 369 . 1 1 40 40 SER HB3 H 1 3.845 0.000 . 2 . . . . 40 Ser HB# . 18474 1 370 . 1 1 40 40 SER CA C 13 58.454 0.108 . 1 . . . . 40 Ser CA . 18474 1 371 . 1 1 40 40 SER CB C 13 63.996 0.003 . 1 . . . . 40 Ser CB . 18474 1 372 . 1 1 40 40 SER N N 15 116.904 0.034 . 1 . . . . 40 Ser N . 18474 1 373 . 1 1 41 41 SER H H 1 8.416 0.007 . 1 . . . . 41 Ser NH . 18474 1 374 . 1 1 41 41 SER HA H 1 4.497 0.087 . 1 . . . . 41 Ser HA . 18474 1 375 . 1 1 41 41 SER HB2 H 1 3.842 0.009 . 2 . . . . 41 Ser HB# . 18474 1 376 . 1 1 41 41 SER HB3 H 1 3.842 0.009 . 2 . . . . 41 Ser HB# . 18474 1 377 . 1 1 41 41 SER CA C 13 58.541 0.118 . 1 . . . . 41 Ser CA . 18474 1 378 . 1 1 41 41 SER CB C 13 64.061 0.071 . 1 . . . . 41 Ser CB . 18474 1 379 . 1 1 41 41 SER N N 15 117.491 0.101 . 1 . . . . 41 Ser N . 18474 1 380 . 1 1 42 42 GLU H H 1 8.559 0.005 . 1 . . . . 42 Glu NH . 18474 1 381 . 1 1 42 42 GLU HA H 1 4.297 0.004 . 1 . . . . 42 Glu HA . 18474 1 382 . 1 1 42 42 GLU HB2 H 1 1.929 0.005 . 2 . . . . 42 Glu HB2 . 18474 1 383 . 1 1 42 42 GLU HB3 H 1 2.056 0.008 . 2 . . . . 42 Glu HB3 . 18474 1 384 . 1 1 42 42 GLU HG2 H 1 2.221 0.014 . 2 . . . . 42 Glu HG# . 18474 1 385 . 1 1 42 42 GLU HG3 H 1 2.221 0.014 . 2 . . . . 42 Glu HG# . 18474 1 386 . 1 1 42 42 GLU CA C 13 57.161 0.139 . 1 . . . . 42 Glu CA . 18474 1 387 . 1 1 42 42 GLU CB C 13 30.096 0.080 . 1 . . . . 42 Glu CB . 18474 1 388 . 1 1 42 42 GLU CG C 13 36.394 0.000 . 1 . . . . 42 Glu CG . 18474 1 389 . 1 1 42 42 GLU N N 15 122.564 0.080 . 1 . . . . 42 Glu N . 18474 1 390 . 1 1 43 43 THR H H 1 8.073 0.004 . 1 . . . . 43 Thr NH . 18474 1 391 . 1 1 43 43 THR HA H 1 4.298 0.024 . 1 . . . . 43 Thr HA . 18474 1 392 . 1 1 43 43 THR HB H 1 4.180 0.000 . 1 . . . . 43 Thr HB . 18474 1 393 . 1 1 43 43 THR HG21 H 1 1.132 0.007 . 1 . . . . 43 Thr HG2# . 18474 1 394 . 1 1 43 43 THR HG22 H 1 1.132 0.007 . 1 . . . . 43 Thr HG2# . 18474 1 395 . 1 1 43 43 THR HG23 H 1 1.132 0.007 . 1 . . . . 43 Thr HG2# . 18474 1 396 . 1 1 43 43 THR CA C 13 62.096 0.063 . 1 . . . . 43 Thr CA . 18474 1 397 . 1 1 43 43 THR CB C 13 69.861 0.149 . 1 . . . . 43 Thr CB . 18474 1 398 . 1 1 43 43 THR CG2 C 13 21.557 0.000 . 1 . . . . 43 Thr CG2 . 18474 1 399 . 1 1 43 43 THR N N 15 112.581 0.026 . 1 . . . . 43 Thr N . 18474 1 400 . 1 1 44 44 GLY H H 1 8.336 0.005 . 1 . . . . 44 Gly NH . 18474 1 401 . 1 1 44 44 GLY HA2 H 1 3.984 0.003 . 2 . . . . 44 Gly HA# . 18474 1 402 . 1 1 44 44 GLY HA3 H 1 3.984 0.003 . 2 . . . . 44 Gly HA# . 18474 1 403 . 1 1 44 44 GLY CA C 13 45.537 0.133 . 1 . . . . 44 Gly CA . 18474 1 404 . 1 1 44 44 GLY N N 15 111.292 0.022 . 1 . . . . 44 Gly N . 18474 1 405 . 1 1 45 45 THR H H 1 8.067 0.005 . 1 . . . . 45 Thr NH . 18474 1 406 . 1 1 45 45 THR HA H 1 4.415 0.005 . 1 . . . . 45 Thr HA . 18474 1 407 . 1 1 45 45 THR HB H 1 4.141 0.002 . 1 . . . . 45 Thr HB . 18474 1 408 . 1 1 45 45 THR HG21 H 1 1.077 0.002 . 1 . . . . 45 Thr HG2# . 18474 1 409 . 1 1 45 45 THR HG22 H 1 1.077 0.002 . 1 . . . . 45 Thr HG2# . 18474 1 410 . 1 1 45 45 THR HG23 H 1 1.077 0.002 . 1 . . . . 45 Thr HG2# . 18474 1 411 . 1 1 45 45 THR CA C 13 61.667 0.041 . 1 . . . . 45 Thr CA . 18474 1 412 . 1 1 45 45 THR CB C 13 70.300 0.085 . 1 . . . . 45 Thr CB . 18474 1 413 . 1 1 45 45 THR CG2 C 13 21.278 0.000 . 1 . . . . 45 Thr CG2 . 18474 1 414 . 1 1 45 45 THR N N 15 113.959 0.046 . 1 . . . . 45 Thr N . 18474 1 415 . 1 1 46 46 SER H H 1 8.748 0.003 . 1 . . . . 46 Ser NH . 18474 1 416 . 1 1 46 46 SER HA H 1 4.822 0.006 . 1 . . . . 46 Ser HA . 18474 1 417 . 1 1 46 46 SER HB2 H 1 3.704 0.007 . 2 . . . . 46 Ser HB# . 18474 1 418 . 1 1 46 46 SER HB3 H 1 3.704 0.007 . 2 . . . . 46 Ser HB# . 18474 1 419 . 1 1 46 46 SER CA C 13 57.701 0.081 . 1 . . . . 46 Ser CA . 18474 1 420 . 1 1 46 46 SER CB C 13 64.666 0.082 . 1 . . . . 46 Ser CB . 18474 1 421 . 1 1 46 46 SER N N 15 118.542 0.020 . 1 . . . . 46 Ser N . 18474 1 422 . 1 1 47 47 THR H H 1 8.730 0.005 . 1 . . . . 47 Thr NH . 18474 1 423 . 1 1 47 47 THR HA H 1 4.575 0.007 . 1 . . . . 47 Thr HA . 18474 1 424 . 1 1 47 47 THR HB H 1 3.831 0.010 . 1 . . . . 47 Thr HB . 18474 1 425 . 1 1 47 47 THR HG21 H 1 0.930 0.019 . 1 . . . . 47 Thr HG2# . 18474 1 426 . 1 1 47 47 THR HG22 H 1 0.930 0.019 . 1 . . . . 47 Thr HG2# . 18474 1 427 . 1 1 47 47 THR HG23 H 1 0.930 0.019 . 1 . . . . 47 Thr HG2# . 18474 1 428 . 1 1 47 47 THR CA C 13 62.398 0.027 . 1 . . . . 47 Thr CA . 18474 1 429 . 1 1 47 47 THR CB C 13 70.024 0.019 . 1 . . . . 47 Thr CB . 18474 1 430 . 1 1 47 47 THR CG2 C 13 21.679 0.000 . 1 . . . . 47 Thr CG2 . 18474 1 431 . 1 1 47 47 THR N N 15 120.549 0.067 . 1 . . . . 47 Thr N . 18474 1 432 . 1 1 48 48 VAL H H 1 9.389 0.008 . 1 . . . . 48 Val NH . 18474 1 433 . 1 1 48 48 VAL HA H 1 4.417 0.003 . 1 . . . . 48 Val HA . 18474 1 434 . 1 1 48 48 VAL HB H 1 1.865 0.008 . 1 . . . . 48 Val HB . 18474 1 435 . 1 1 48 48 VAL HG11 H 1 0.585 0.004 . 1 . . . . 48 Val HG# . 18474 1 436 . 1 1 48 48 VAL HG12 H 1 0.585 0.004 . 1 . . . . 48 Val HG# . 18474 1 437 . 1 1 48 48 VAL HG13 H 1 0.585 0.004 . 1 . . . . 48 Val HG# . 18474 1 438 . 1 1 48 48 VAL HG21 H 1 0.585 0.004 . 1 . . . . 48 Val HG# . 18474 1 439 . 1 1 48 48 VAL HG22 H 1 0.585 0.004 . 1 . . . . 48 Val HG# . 18474 1 440 . 1 1 48 48 VAL HG23 H 1 0.585 0.004 . 1 . . . . 48 Val HG# . 18474 1 441 . 1 1 48 48 VAL CA C 13 61.012 0.111 . 1 . . . . 48 Val CA . 18474 1 442 . 1 1 48 48 VAL CB C 13 33.314 0.030 . 1 . . . . 48 Val CB . 18474 1 443 . 1 1 48 48 VAL CG1 C 13 20.999 0.000 . 2 . . . . 48 Val CG1 . 18474 1 444 . 1 1 48 48 VAL CG2 C 13 22.657 0.000 . 2 . . . . 48 Val CG2 . 18474 1 445 . 1 1 48 48 VAL N N 15 128.462 0.023 . 1 . . . . 48 Val N . 18474 1 446 . 1 1 49 49 THR H H 1 8.920 0.007 . 1 . . . . 49 Thr NH . 18474 1 447 . 1 1 49 49 THR HA H 1 5.228 0.007 . 1 . . . . 49 Thr HA . 18474 1 448 . 1 1 49 49 THR HB H 1 3.797 0.008 . 1 . . . . 49 Thr HB . 18474 1 449 . 1 1 49 49 THR HG21 H 1 1.187 0.006 . 1 . . . . 49 Thr HG2# . 18474 1 450 . 1 1 49 49 THR HG22 H 1 1.187 0.006 . 1 . . . . 49 Thr HG2# . 18474 1 451 . 1 1 49 49 THR HG23 H 1 1.187 0.006 . 1 . . . . 49 Thr HG2# . 18474 1 452 . 1 1 49 49 THR CA C 13 61.903 0.168 . 1 . . . . 49 Thr CA . 18474 1 453 . 1 1 49 49 THR CB C 13 69.793 0.037 . 1 . . . . 49 Thr CB . 18474 1 454 . 1 1 49 49 THR CG2 C 13 22.311 0.000 . 1 . . . . 49 Thr CG2 . 18474 1 455 . 1 1 49 49 THR N N 15 123.919 0.033 . 1 . . . . 49 Thr N . 18474 1 456 . 1 1 50 50 VAL H H 1 9.336 0.006 . 1 . . . . 50 Val NH . 18474 1 457 . 1 1 50 50 VAL HA H 1 5.279 0.008 . 1 . . . . 50 Val HA . 18474 1 458 . 1 1 50 50 VAL HB H 1 1.617 0.008 . 1 . . . . 50 Val HB . 18474 1 459 . 1 1 50 50 VAL HG11 H 1 0.562 0.013 . 2 . . . . 50 Val HG# . 18474 1 460 . 1 1 50 50 VAL HG12 H 1 0.562 0.013 . 2 . . . . 50 Val HG# . 18474 1 461 . 1 1 50 50 VAL HG13 H 1 0.562 0.013 . 2 . . . . 50 Val HG# . 18474 1 462 . 1 1 50 50 VAL HG21 H 1 0.562 0.013 . 2 . . . . 50 Val HG# . 18474 1 463 . 1 1 50 50 VAL HG22 H 1 0.562 0.013 . 2 . . . . 50 Val HG# . 18474 1 464 . 1 1 50 50 VAL HG23 H 1 0.562 0.013 . 2 . . . . 50 Val HG# . 18474 1 465 . 1 1 50 50 VAL CA C 13 57.099 0.064 . 1 . . . . 50 Val CA . 18474 1 466 . 1 1 50 50 VAL CB C 13 34.154 0.157 . 1 . . . . 50 Val CB . 18474 1 467 . 1 1 50 50 VAL CG1 C 13 20.208 0.000 . 2 . . . . 50 Val CG1 . 18474 1 468 . 1 1 50 50 VAL CG2 C 13 22.248 0.000 . 2 . . . . 50 Val CG2 . 18474 1 469 . 1 1 50 50 VAL N N 15 118.924 0.027 . 1 . . . . 50 Val N . 18474 1 470 . 1 1 51 51 LEU H H 1 8.770 0.005 . 1 . . . . 51 Leu NH . 18474 1 471 . 1 1 51 51 LEU HA H 1 4.673 0.007 . 1 . . . . 51 Leu HA . 18474 1 472 . 1 1 51 51 LEU HB2 H 1 0.910 0.000 . 2 . . . . 51 Leu HB2 . 18474 1 473 . 1 1 51 51 LEU HB3 H 1 1.325 0.008 . 2 . . . . 51 Leu HB3 . 18474 1 474 . 1 1 51 51 LEU HD11 H 1 0.458 0.017 . 2 . . . . 51 Leu HD# . 18474 1 475 . 1 1 51 51 LEU HD12 H 1 0.458 0.017 . 2 . . . . 51 Leu HD# . 18474 1 476 . 1 1 51 51 LEU HD13 H 1 0.458 0.017 . 2 . . . . 51 Leu HD# . 18474 1 477 . 1 1 51 51 LEU HD21 H 1 0.458 0.017 . 2 . . . . 51 Leu HD# . 18474 1 478 . 1 1 51 51 LEU HD22 H 1 0.458 0.017 . 2 . . . . 51 Leu HD# . 18474 1 479 . 1 1 51 51 LEU HD23 H 1 0.458 0.017 . 2 . . . . 51 Leu HD# . 18474 1 480 . 1 1 51 51 LEU CA C 13 52.174 0.135 . 1 . . . . 51 Leu CA . 18474 1 481 . 1 1 51 51 LEU CB C 13 44.936 0.129 . 1 . . . . 51 Leu CB . 18474 1 482 . 1 1 51 51 LEU CG C 13 25.913 0.000 . 1 . . . . 51 Leu CG . 18474 1 483 . 1 1 51 51 LEU CD1 C 13 20.806 0.000 . 2 . . . . 51 Leu CD# . 18474 1 484 . 1 1 51 51 LEU CD2 C 13 20.806 0.000 . 2 . . . . 51 Leu CD# . 18474 1 485 . 1 1 51 51 LEU N N 15 122.588 0.066 . 1 . . . . 51 Leu N . 18474 1 486 . 1 1 52 52 THR H H 1 9.321 0.006 . 1 . . . . 52 Thr NH . 18474 1 487 . 1 1 52 52 THR HA H 1 4.479 0.010 . 1 . . . . 52 Thr HA . 18474 1 488 . 1 1 52 52 THR HB H 1 4.232 0.008 . 1 . . . . 52 Thr HB . 18474 1 489 . 1 1 52 52 THR HG21 H 1 1.008 0.006 . 1 . . . . 52 Thr HG2# . 18474 1 490 . 1 1 52 52 THR HG22 H 1 1.008 0.006 . 1 . . . . 52 Thr HG2# . 18474 1 491 . 1 1 52 52 THR HG23 H 1 1.008 0.006 . 1 . . . . 52 Thr HG2# . 18474 1 492 . 1 1 52 52 THR CA C 13 61.742 0.090 . 1 . . . . 52 Thr CA . 18474 1 493 . 1 1 52 52 THR CB C 13 68.961 0.078 . 1 . . . . 52 Thr CB . 18474 1 494 . 1 1 52 52 THR CG2 C 13 21.680 0.000 . 1 . . . . 52 Thr CG2 . 18474 1 495 . 1 1 52 52 THR N N 15 121.685 0.041 . 1 . . . . 52 Thr N . 18474 1 496 . 1 1 53 53 TYR H H 1 8.076 0.005 . 1 . . . . 53 Tyr NH . 18474 1 497 . 1 1 53 53 TYR HB2 H 1 2.925 0.000 . 2 . . . . 53 Tyr HB# . 18474 1 498 . 1 1 53 53 TYR HB3 H 1 2.925 0.000 . 2 . . . . 53 Tyr HB# . 18474 1 499 . 1 1 53 53 TYR CA C 13 58.073 0.000 . 1 . . . . 53 Tyr CA . 18474 1 500 . 1 1 53 53 TYR CB C 13 38.587 0.000 . 1 . . . . 53 Tyr CB . 18474 1 501 . 1 1 53 53 TYR N N 15 117.498 0.029 . 1 . . . . 53 Tyr N . 18474 1 502 . 1 1 54 54 PRO HA H 1 4.500 0.001 . 1 . . . . 54 Pro HA . 18474 1 503 . 1 1 54 54 PRO HB2 H 1 2.127 0.010 . 2 . . . . 54 Pro HB2 . 18474 1 504 . 1 1 54 54 PRO HB3 H 1 2.328 0.022 . 2 . . . . 54 Pro HB3 . 18474 1 505 . 1 1 54 54 PRO HG2 H 1 2.153 0.000 . 2 . . . . 54 Pro HG# . 18474 1 506 . 1 1 54 54 PRO HG3 H 1 2.153 0.000 . 2 . . . . 54 Pro HG# . 18474 1 507 . 1 1 54 54 PRO HD2 H 1 4.001 0.008 . 2 . . . . 54 Pro HD# . 18474 1 508 . 1 1 54 54 PRO HD3 H 1 4.001 0.008 . 2 . . . . 54 Pro HD# . 18474 1 509 . 1 1 54 54 PRO CA C 13 62.735 0.066 . 1 . . . . 54 Pro CA . 18474 1 510 . 1 1 54 54 PRO CB C 13 32.380 0.056 . 1 . . . . 54 Pro CB . 18474 1 511 . 1 1 54 54 PRO CG C 13 27.058 0.000 . 1 . . . . 54 Pro CG . 18474 1 512 . 1 1 55 55 GLY H H 1 8.360 0.005 . 1 . . . . 55 Gly NH . 18474 1 513 . 1 1 55 55 GLY HA2 H 1 4.513 0.005 . 2 . . . . 55 Gly HA# . 18474 1 514 . 1 1 55 55 GLY HA3 H 1 4.513 0.005 . 2 . . . . 55 Gly HA# . 18474 1 515 . 1 1 55 55 GLY CA C 13 44.350 0.031 . 1 . . . . 55 Gly CA . 18474 1 516 . 1 1 55 55 GLY N N 15 107.385 0.028 . 1 . . . . 55 Gly N . 18474 1 517 . 1 1 56 56 THR H H 1 9.069 0.004 . 1 . . . . 56 Thr NH . 18474 1 518 . 1 1 56 56 THR HA H 1 4.234 0.000 . 1 . . . . 56 Thr HA . 18474 1 519 . 1 1 56 56 THR HB H 1 4.283 0.000 . 1 . . . . 56 Thr HB . 18474 1 520 . 1 1 56 56 THR HG21 H 1 1.543 0.007 . 1 . . . . 56 Thr HG2# . 18474 1 521 . 1 1 56 56 THR HG22 H 1 1.543 0.007 . 1 . . . . 56 Thr HG2# . 18474 1 522 . 1 1 56 56 THR HG23 H 1 1.543 0.007 . 1 . . . . 56 Thr HG2# . 18474 1 523 . 1 1 56 56 THR CA C 13 64.038 0.031 . 1 . . . . 56 Thr CA . 18474 1 524 . 1 1 56 56 THR CB C 13 67.984 0.030 . 1 . . . . 56 Thr CB . 18474 1 525 . 1 1 56 56 THR CG2 C 13 23.877 0.000 . 1 . . . . 56 Thr CG2 . 18474 1 526 . 1 1 56 56 THR N N 15 118.660 0.047 . 1 . . . . 56 Thr N . 18474 1 527 . 1 1 57 57 GLN H H 1 8.389 0.436 . 1 . . . . 57 Gln NH . 18474 1 528 . 1 1 57 57 GLN HA H 1 4.367 0.000 . 1 . . . . 57 Gln HA . 18474 1 529 . 1 1 57 57 GLN HB2 H 1 1.853 0.004 . 2 . . . . 57 Gln HB2 . 18474 1 530 . 1 1 57 57 GLN HB3 H 1 2.020 0.002 . 2 . . . . 57 Gln HB3 . 18474 1 531 . 1 1 57 57 GLN HG2 H 1 2.294 0.008 . 2 . . . . 57 Gln HG# . 18474 1 532 . 1 1 57 57 GLN HG3 H 1 2.294 0.008 . 2 . . . . 57 Gln HG# . 18474 1 533 . 1 1 57 57 GLN CA C 13 56.260 0.080 . 1 . . . . 57 Gln CA . 18474 1 534 . 1 1 57 57 GLN CB C 13 31.234 0.124 . 1 . . . . 57 Gln CB . 18474 1 535 . 1 1 57 57 GLN CG C 13 33.766 0.000 . 1 . . . . 57 Gln CG . 18474 1 536 . 1 1 57 57 GLN N N 15 119.785 2.682 . 1 . . . . 57 Gln N . 18474 1 537 . 1 1 58 58 ASN H H 1 9.345 0.005 . 1 . . . . 58 Asn NH . 18474 1 538 . 1 1 58 58 ASN HA H 1 4.379 0.005 . 1 . . . . 58 Asn HA . 18474 1 539 . 1 1 58 58 ASN HB2 H 1 2.406 0.008 . 2 . . . . 58 Asn HB2 . 18474 1 540 . 1 1 58 58 ASN HB3 H 1 2.935 0.009 . 2 . . . . 58 Asn HB3 . 18474 1 541 . 1 1 58 58 ASN CA C 13 54.724 0.037 . 1 . . . . 58 Asn CA . 18474 1 542 . 1 1 58 58 ASN CB C 13 39.657 0.050 . 1 . . . . 58 Asn CB . 18474 1 543 . 1 1 58 58 ASN N N 15 121.771 0.043 . 1 . . . . 58 Asn N . 18474 1 544 . 1 1 59 59 LYS H H 1 8.434 0.005 . 1 . . . . 59 Lys NH . 18474 1 545 . 1 1 59 59 LYS HA H 1 4.258 0.002 . 1 . . . . 59 Lys HA . 18474 1 546 . 1 1 59 59 LYS HB2 H 1 1.558 0.004 . 2 . . . . 59 Lys HB2 . 18474 1 547 . 1 1 59 59 LYS HB3 H 1 1.714 0.005 . 2 . . . . 59 Lys HB3 . 18474 1 548 . 1 1 59 59 LYS HD2 H 1 1.375 0.003 . 2 . . . . 59 Lys HD# . 18474 1 549 . 1 1 59 59 LYS HD3 H 1 1.375 0.003 . 2 . . . . 59 Lys HD# . 18474 1 550 . 1 1 59 59 LYS HE2 H 1 2.936 0.002 . 2 . . . . 59 Lys HE# . 18474 1 551 . 1 1 59 59 LYS HE3 H 1 2.936 0.002 . 2 . . . . 59 Lys HE# . 18474 1 552 . 1 1 59 59 LYS CA C 13 54.907 0.069 . 1 . . . . 59 Lys CA . 18474 1 553 . 1 1 59 59 LYS CB C 13 33.568 0.092 . 1 . . . . 59 Lys CB . 18474 1 554 . 1 1 59 59 LYS CG C 13 24.537 0.000 . 1 . . . . 59 Lys CG . 18474 1 555 . 1 1 59 59 LYS CD C 13 28.901 0.000 . 1 . . . . 59 Lys CD . 18474 1 556 . 1 1 59 59 LYS CE C 13 42.247 0.000 . 1 . . . . 59 Lys CE . 18474 1 557 . 1 1 59 59 LYS N N 15 125.583 0.058 . 1 . . . . 59 Lys N . 18474 1 558 . 1 1 60 60 ALA H H 1 8.594 0.005 . 1 . . . . 60 Ala NH . 18474 1 559 . 1 1 60 60 ALA HA H 1 3.975 0.004 . 1 . . . . 60 Ala HA . 18474 1 560 . 1 1 60 60 ALA HB1 H 1 1.107 0.020 . 1 . . . . 60 Ala HB# . 18474 1 561 . 1 1 60 60 ALA HB2 H 1 1.107 0.020 . 1 . . . . 60 Ala HB# . 18474 1 562 . 1 1 60 60 ALA HB3 H 1 1.107 0.020 . 1 . . . . 60 Ala HB# . 18474 1 563 . 1 1 60 60 ALA CA C 13 53.169 0.074 . 1 . . . . 60 Ala CA . 18474 1 564 . 1 1 60 60 ALA CB C 13 19.547 0.085 . 1 . . . . 60 Ala CB . 18474 1 565 . 1 1 60 60 ALA N N 15 126.455 0.050 . 1 . . . . 60 Ala N . 18474 1 566 . 1 1 61 61 THR H H 1 8.241 0.009 . 1 . . . . 61 Thr NH . 18474 1 567 . 1 1 61 61 THR HA H 1 4.107 0.268 . 1 . . . . 61 Thr HA . 18474 1 568 . 1 1 61 61 THR HB H 1 3.775 0.005 . 1 . . . . 61 Thr HB . 18474 1 569 . 1 1 61 61 THR HG21 H 1 0.965 0.009 . 1 . . . . 61 Thr HG2# . 18474 1 570 . 1 1 61 61 THR HG22 H 1 0.965 0.009 . 1 . . . . 61 Thr HG2# . 18474 1 571 . 1 1 61 61 THR HG23 H 1 0.965 0.009 . 1 . . . . 61 Thr HG2# . 18474 1 572 . 1 1 61 61 THR CA C 13 60.660 0.078 . 1 . . . . 61 Thr CA . 18474 1 573 . 1 1 61 61 THR CB C 13 72.150 0.102 . 1 . . . . 61 Thr CB . 18474 1 574 . 1 1 61 61 THR N N 15 118.389 0.046 . 1 . . . . 61 Thr N . 18474 1 575 . 1 1 62 62 TYR H H 1 8.408 0.005 . 1 . . . . 62 Tyr NH . 18474 1 576 . 1 1 62 62 TYR HA H 1 5.560 0.008 . 1 . . . . 62 Tyr HA . 18474 1 577 . 1 1 62 62 TYR HB2 H 1 2.671 0.005 . 2 . . . . 62 Tyr HB# . 18474 1 578 . 1 1 62 62 TYR HB3 H 1 2.671 0.005 . 2 . . . . 62 Tyr HB# . 18474 1 579 . 1 1 62 62 TYR CA C 13 58.099 0.090 . 1 . . . . 62 Tyr CA . 18474 1 580 . 1 1 62 62 TYR CB C 13 39.819 0.082 . 1 . . . . 62 Tyr CB . 18474 1 581 . 1 1 62 62 TYR N N 15 123.371 0.046 . 1 . . . . 62 Tyr N . 18474 1 582 . 1 1 63 63 LYS H H 1 9.145 0.010 . 1 . . . . 63 Lys NH . 18474 1 583 . 1 1 63 63 LYS HA H 1 4.254 0.000 . 1 . . . . 63 Lys HA . 18474 1 584 . 1 1 63 63 LYS HB2 H 1 1.549 0.005 . 2 . . . . 63 Lys HB# . 18474 1 585 . 1 1 63 63 LYS HB3 H 1 1.549 0.005 . 2 . . . . 63 Lys HB# . 18474 1 586 . 1 1 63 63 LYS HG2 H 1 1.230 0.003 . 2 . . . . 63 Lys HG# . 18474 1 587 . 1 1 63 63 LYS HG3 H 1 1.230 0.003 . 2 . . . . 63 Lys HG# . 18474 1 588 . 1 1 63 63 LYS CA C 13 54.597 0.000 . 1 . . . . 63 Lys CA . 18474 1 589 . 1 1 63 63 LYS CB C 13 36.725 0.026 . 1 . . . . 63 Lys CB . 18474 1 590 . 1 1 63 63 LYS N N 15 121.870 0.037 . 1 . . . . 63 Lys N . 18474 1 591 . 1 1 64 64 ASN H H 1 8.529 0.007 . 1 . . . . 64 Asn NH . 18474 1 592 . 1 1 64 64 ASN HA H 1 5.731 0.004 . 1 . . . . 64 Asn HA . 18474 1 593 . 1 1 64 64 ASN HB2 H 1 2.320 0.011 . 2 . . . . 64 Asn HB2 . 18474 1 594 . 1 1 64 64 ASN HB3 H 1 2.592 0.002 . 2 . . . . 64 Asn HB3 . 18474 1 595 . 1 1 64 64 ASN CA C 13 51.632 0.223 . 1 . . . . 64 Asn CA . 18474 1 596 . 1 1 64 64 ASN CB C 13 40.580 0.108 . 1 . . . . 64 Asn CB . 18474 1 597 . 1 1 64 64 ASN N N 15 120.720 0.082 . 1 . . . . 64 Asn N . 18474 1 598 . 1 1 65 65 VAL H H 1 9.181 0.005 . 1 . . . . 65 Val NH . 18474 1 599 . 1 1 65 65 VAL HA H 1 4.377 0.002 . 1 . . . . 65 Val HA . 18474 1 600 . 1 1 65 65 VAL HB H 1 1.831 0.009 . 1 . . . . 65 Val HB . 18474 1 601 . 1 1 65 65 VAL HG11 H 1 0.735 0.020 . 2 . . . . 65 Val HG# . 18474 1 602 . 1 1 65 65 VAL HG12 H 1 0.735 0.020 . 2 . . . . 65 Val HG# . 18474 1 603 . 1 1 65 65 VAL HG13 H 1 0.735 0.020 . 2 . . . . 65 Val HG# . 18474 1 604 . 1 1 65 65 VAL HG21 H 1 0.735 0.020 . 2 . . . . 65 Val HG# . 18474 1 605 . 1 1 65 65 VAL HG22 H 1 0.735 0.020 . 2 . . . . 65 Val HG# . 18474 1 606 . 1 1 65 65 VAL HG23 H 1 0.735 0.020 . 2 . . . . 65 Val HG# . 18474 1 607 . 1 1 65 65 VAL CA C 13 59.980 0.068 . 1 . . . . 65 Val CA . 18474 1 608 . 1 1 65 65 VAL CB C 13 35.532 0.117 . 1 . . . . 65 Val CB . 18474 1 609 . 1 1 65 65 VAL CG1 C 13 20.730 0.000 . 2 . . . . 65 Val CG# . 18474 1 610 . 1 1 65 65 VAL CG2 C 13 20.730 0.000 . 2 . . . . 65 Val CG# . 18474 1 611 . 1 1 65 65 VAL N N 15 120.698 0.028 . 1 . . . . 65 Val N . 18474 1 612 . 1 1 66 66 ASP H H 1 8.566 0.005 . 1 . . . . 66 Asp NH . 18474 1 613 . 1 1 66 66 ASP HA H 1 4.764 0.003 . 1 . . . . 66 Asp HA . 18474 1 614 . 1 1 66 66 ASP HB2 H 1 2.596 0.009 . 2 . . . . 66 Asp HB# . 18474 1 615 . 1 1 66 66 ASP HB3 H 1 2.596 0.009 . 2 . . . . 66 Asp HB# . 18474 1 616 . 1 1 66 66 ASP CA C 13 55.281 0.118 . 1 . . . . 66 Asp CA . 18474 1 617 . 1 1 66 66 ASP CB C 13 42.979 0.071 . 1 . . . . 66 Asp CB . 18474 1 618 . 1 1 66 66 ASP N N 15 125.732 0.037 . 1 . . . . 66 Asp N . 18474 1 619 . 1 1 67 67 SER H H 1 8.830 0.007 . 1 . . . . 67 Ser NH . 18474 1 620 . 1 1 67 67 SER HA H 1 3.882 0.009 . 1 . . . . 67 Ser HA . 18474 1 621 . 1 1 67 67 SER CA C 13 61.508 0.011 . 1 . . . . 67 Ser CA . 18474 1 622 . 1 1 67 67 SER CB C 13 62.834 0.000 . 1 . . . . 67 Ser CB . 18474 1 623 . 1 1 67 67 SER N N 15 119.813 0.027 . 1 . . . . 67 Ser N . 18474 1 624 . 1 1 68 68 HIS H H 1 8.688 0.006 . 1 . . . . 68 His NH . 18474 1 625 . 1 1 68 68 HIS HA H 1 4.873 0.001 . 1 . . . . 68 His HA . 18474 1 626 . 1 1 68 68 HIS HB2 H 1 3.125 0.008 . 2 . . . . 68 His HB2 . 18474 1 627 . 1 1 68 68 HIS HB3 H 1 3.447 0.006 . 2 . . . . 68 His HB3 . 18474 1 628 . 1 1 68 68 HIS CA C 13 55.725 0.085 . 1 . . . . 68 His CA . 18474 1 629 . 1 1 68 68 HIS CB C 13 28.858 0.077 . 1 . . . . 68 His CB . 18474 1 630 . 1 1 68 68 HIS N N 15 118.892 0.054 . 1 . . . . 68 His N . 18474 1 631 . 1 1 69 69 SER H H 1 7.761 0.005 . 1 . . . . 69 Ser NH . 18474 1 632 . 1 1 69 69 SER HA H 1 4.439 0.009 . 1 . . . . 69 Ser HA . 18474 1 633 . 1 1 69 69 SER HB2 H 1 3.933 0.008 . 2 . . . . 69 Ser HB2 . 18474 1 634 . 1 1 69 69 SER HB3 H 1 4.144 0.012 . 2 . . . . 69 Ser HB3 . 18474 1 635 . 1 1 69 69 SER CA C 13 58.331 0.139 . 1 . . . . 69 Ser CA . 18474 1 636 . 1 1 69 69 SER CB C 13 64.599 0.000 . 1 . . . . 69 Ser CB . 18474 1 637 . 1 1 69 69 SER N N 15 114.836 0.077 . 1 . . . . 69 Ser N . 18474 1 638 . 1 1 70 70 SER H H 1 8.870 0.006 . 1 . . . . 70 Ser NH . 18474 1 639 . 1 1 70 70 SER HA H 1 4.556 0.013 . 1 . . . . 70 Ser HA . 18474 1 640 . 1 1 70 70 SER HB2 H 1 4.095 0.003 . 2 . . . . 70 Ser HB# . 18474 1 641 . 1 1 70 70 SER HB3 H 1 4.095 0.003 . 2 . . . . 70 Ser HB# . 18474 1 642 . 1 1 70 70 SER CA C 13 59.258 0.089 . 1 . . . . 70 Ser CA . 18474 1 643 . 1 1 70 70 SER CB C 13 63.300 0.095 . 1 . . . . 70 Ser CB . 18474 1 644 . 1 1 70 70 SER N N 15 121.153 0.047 . 1 . . . . 70 Ser N . 18474 1 645 . 1 1 71 71 ALA H H 1 8.634 0.005 . 1 . . . . 71 Ala NH . 18474 1 646 . 1 1 71 71 ALA HA H 1 4.200 0.012 . 1 . . . . 71 Ala HA . 18474 1 647 . 1 1 71 71 ALA HB1 H 1 1.373 0.009 . 1 . . . . 71 Ala HB# . 18474 1 648 . 1 1 71 71 ALA HB2 H 1 1.373 0.009 . 1 . . . . 71 Ala HB# . 18474 1 649 . 1 1 71 71 ALA HB3 H 1 1.373 0.009 . 1 . . . . 71 Ala HB# . 18474 1 650 . 1 1 71 71 ALA CA C 13 52.691 0.097 . 1 . . . . 71 Ala CA . 18474 1 651 . 1 1 71 71 ALA CB C 13 19.379 0.755 . 1 . . . . 71 Ala CB . 18474 1 652 . 1 1 71 71 ALA N N 15 122.954 0.052 . 1 . . . . 71 Ala N . 18474 1 653 . 1 1 72 72 ILE H H 1 7.353 0.011 . 1 . . . . 72 Ile NH . 18474 1 654 . 1 1 72 72 ILE HA H 1 5.739 0.010 . 1 . . . . 72 Ile HA . 18474 1 655 . 1 1 72 72 ILE HB H 1 1.407 0.015 . 1 . . . . 72 Ile HB . 18474 1 656 . 1 1 72 72 ILE HG21 H 1 0.756 0.011 . 1 . . . . 72 Ile HG2# . 18474 1 657 . 1 1 72 72 ILE HG22 H 1 0.756 0.011 . 1 . . . . 72 Ile HG2# . 18474 1 658 . 1 1 72 72 ILE HG23 H 1 0.756 0.011 . 1 . . . . 72 Ile HG2# . 18474 1 659 . 1 1 72 72 ILE CA C 13 58.572 0.099 . 1 . . . . 72 Ile CA . 18474 1 660 . 1 1 72 72 ILE CB C 13 41.817 0.107 . 1 . . . . 72 Ile CB . 18474 1 661 . 1 1 72 72 ILE CD1 C 13 14.987 0.000 . 1 . . . . 72 Ile CD1 . 18474 1 662 . 1 1 72 72 ILE N N 15 114.154 0.019 . 1 . . . . 72 Ile N . 18474 1 663 . 1 1 73 73 THR H H 1 8.634 0.005 . 1 . . . . 73 Thr NH . 18474 1 664 . 1 1 73 73 THR HG21 H 1 1.083 0.011 . 1 . . . . 73 Thr HG2# . 18474 1 665 . 1 1 73 73 THR HG22 H 1 1.083 0.011 . 1 . . . . 73 Thr HG2# . 18474 1 666 . 1 1 73 73 THR HG23 H 1 1.083 0.011 . 1 . . . . 73 Thr HG2# . 18474 1 667 . 1 1 73 73 THR CA C 13 59.550 0.075 . 1 . . . . 73 Thr CA . 18474 1 668 . 1 1 73 73 THR CB C 13 70.979 0.318 . 1 . . . . 73 Thr CB . 18474 1 669 . 1 1 73 73 THR N N 15 116.187 0.049 . 1 . . . . 73 Thr N . 18474 1 670 . 1 1 74 74 PHE H H 1 8.560 0.006 . 1 . . . . 74 Phe NH . 18474 1 671 . 1 1 74 74 PHE HA H 1 4.663 0.011 . 1 . . . . 74 Phe HA . 18474 1 672 . 1 1 74 74 PHE HB2 H 1 2.937 0.011 . 2 . . . . 74 Phe HB2 . 18474 1 673 . 1 1 74 74 PHE HB3 H 1 3.532 0.000 . 2 . . . . 74 Phe HB3 . 18474 1 674 . 1 1 74 74 PHE CA C 13 61.530 0.127 . 1 . . . . 74 Phe CA . 18474 1 675 . 1 1 74 74 PHE CB C 13 39.080 0.009 . 1 . . . . 74 Phe CB . 18474 1 676 . 1 1 74 74 PHE N N 15 121.390 0.147 . 1 . . . . 74 Phe N . 18474 1 677 . 1 1 75 75 PHE H H 1 8.188 0.007 . 1 . . . . 75 Phe NH . 18474 1 678 . 1 1 75 75 PHE HA H 1 4.582 0.002 . 1 . . . . 75 Phe HA . 18474 1 679 . 1 1 75 75 PHE HB2 H 1 3.005 0.001 . 2 . . . . 75 Phe HB# . 18474 1 680 . 1 1 75 75 PHE HB3 H 1 3.005 0.001 . 2 . . . . 75 Phe HB# . 18474 1 681 . 1 1 75 75 PHE CA C 13 58.154 0.356 . 1 . . . . 75 Phe CA . 18474 1 682 . 1 1 75 75 PHE CB C 13 39.295 0.072 . 1 . . . . 75 Phe CB . 18474 1 683 . 1 1 75 75 PHE N N 15 122.247 0.050 . 1 . . . . 75 Phe N . 18474 1 684 . 1 1 76 76 GLU H H 1 8.337 0.003 . 1 . . . . 76 Glu NH . 18474 1 685 . 1 1 76 76 GLU CA C 13 53.843 0.000 . 1 . . . . 76 Glu CA . 18474 1 686 . 1 1 76 76 GLU N N 15 126.006 0.078 . 1 . . . . 76 Glu N . 18474 1 687 . 1 1 77 77 PRO HA H 1 3.892 0.002 . 1 . . . . 77 Pro HA . 18474 1 688 . 1 1 77 77 PRO HB2 H 1 1.883 0.001 . 2 . . . . 77 Pro HB# . 18474 1 689 . 1 1 77 77 PRO HB3 H 1 1.883 0.001 . 2 . . . . 77 Pro HB# . 18474 1 690 . 1 1 77 77 PRO HD2 H 1 2.973 0.009 . 2 . . . . 77 Pro HD# . 18474 1 691 . 1 1 77 77 PRO HD3 H 1 2.973 0.009 . 2 . . . . 77 Pro HD# . 18474 1 692 . 1 1 77 77 PRO CA C 13 64.062 0.147 . 1 . . . . 77 Pro CA . 18474 1 693 . 1 1 77 77 PRO CB C 13 31.928 0.029 . 1 . . . . 77 Pro CB . 18474 1 694 . 1 1 77 77 PRO CG C 13 27.058 0.000 . 1 . . . . 77 Pro CG . 18474 1 695 . 1 1 78 78 SER H H 1 8.115 0.005 . 1 . . . . 78 Ser NH . 18474 1 696 . 1 1 78 78 SER HA H 1 4.386 0.000 . 1 . . . . 78 Ser HA . 18474 1 697 . 1 1 78 78 SER HB2 H 1 3.783 0.008 . 2 . . . . 78 Ser HB# . 18474 1 698 . 1 1 78 78 SER HB3 H 1 3.783 0.008 . 2 . . . . 78 Ser HB# . 18474 1 699 . 1 1 78 78 SER CA C 13 57.914 0.062 . 1 . . . . 78 Ser CA . 18474 1 700 . 1 1 78 78 SER CB C 13 63.141 0.000 . 1 . . . . 78 Ser CB . 18474 1 701 . 1 1 78 78 SER N N 15 113.040 0.033 . 1 . . . . 78 Ser N . 18474 1 702 . 1 1 79 79 SER H H 1 7.727 0.008 . 1 . . . . 79 Ser NH . 18474 1 703 . 1 1 79 79 SER HA H 1 4.183 0.015 . 1 . . . . 79 Ser HA . 18474 1 704 . 1 1 79 79 SER HB2 H 1 3.564 0.008 . 2 . . . . 79 Ser HB# . 18474 1 705 . 1 1 79 79 SER HB3 H 1 3.564 0.008 . 2 . . . . 79 Ser HB# . 18474 1 706 . 1 1 79 79 SER CA C 13 58.050 0.098 . 1 . . . . 79 Ser CA . 18474 1 707 . 1 1 79 79 SER CB C 13 64.348 0.000 . 1 . . . . 79 Ser CB . 18474 1 708 . 1 1 79 79 SER N N 15 116.072 0.073 . 1 . . . . 79 Ser N . 18474 1 709 . 1 1 80 80 GLU H H 1 8.940 0.006 . 1 . . . . 80 Glu NH . 18474 1 710 . 1 1 80 80 GLU HA H 1 4.047 0.007 . 1 . . . . 80 Glu HA . 18474 1 711 . 1 1 80 80 GLU HB2 H 1 1.903 0.002 . 2 . . . . 80 Glu HB# . 18474 1 712 . 1 1 80 80 GLU HB3 H 1 1.903 0.002 . 2 . . . . 80 Glu HB# . 18474 1 713 . 1 1 80 80 GLU HG2 H 1 2.142 0.000 . 2 . . . . 80 Glu HG# . 18474 1 714 . 1 1 80 80 GLU HG3 H 1 2.142 0.000 . 2 . . . . 80 Glu HG# . 18474 1 715 . 1 1 80 80 GLU CA C 13 58.745 0.089 . 1 . . . . 80 Glu CA . 18474 1 716 . 1 1 80 80 GLU CB C 13 28.498 0.163 . 1 . . . . 80 Glu CB . 18474 1 717 . 1 1 80 80 GLU CG C 13 35.924 0.000 . 1 . . . . 80 Glu CG . 18474 1 718 . 1 1 80 80 GLU N N 15 125.818 0.046 . 1 . . . . 80 Glu N . 18474 1 719 . 1 1 81 81 LYS H H 1 7.616 0.006 . 1 . . . . 81 Lys NH . 18474 1 720 . 1 1 81 81 LYS HA H 1 3.518 0.004 . 1 . . . . 81 Lys HA . 18474 1 721 . 1 1 81 81 LYS CA C 13 58.028 0.124 . 1 . . . . 81 Lys CA . 18474 1 722 . 1 1 81 81 LYS CB C 13 31.606 0.054 . 1 . . . . 81 Lys CB . 18474 1 723 . 1 1 81 81 LYS CG C 13 24.951 0.000 . 1 . . . . 81 Lys CG . 18474 1 724 . 1 1 81 81 LYS N N 15 119.157 0.024 . 1 . . . . 81 Lys N . 18474 1 725 . 1 1 82 82 ALA H H 1 7.362 0.005 . 1 . . . . 82 Ala NH . 18474 1 726 . 1 1 82 82 ALA HA H 1 4.333 0.003 . 1 . . . . 82 Ala HA . 18474 1 727 . 1 1 82 82 ALA HB1 H 1 1.486 0.006 . 1 . . . . 82 Ala HB# . 18474 1 728 . 1 1 82 82 ALA HB2 H 1 1.486 0.006 . 1 . . . . 82 Ala HB# . 18474 1 729 . 1 1 82 82 ALA HB3 H 1 1.486 0.006 . 1 . . . . 82 Ala HB# . 18474 1 730 . 1 1 82 82 ALA CA C 13 51.432 0.098 . 1 . . . . 82 Ala CA . 18474 1 731 . 1 1 82 82 ALA CB C 13 19.677 0.118 . 1 . . . . 82 Ala CB . 18474 1 732 . 1 1 82 82 ALA N N 15 117.156 0.025 . 1 . . . . 82 Ala N . 18474 1 733 . 1 1 83 83 VAL H H 1 7.146 0.007 . 1 . . . . 83 Val NH . 18474 1 734 . 1 1 83 83 VAL HA H 1 3.867 0.004 . 1 . . . . 83 Val HA . 18474 1 735 . 1 1 83 83 VAL HB H 1 2.091 0.007 . 1 . . . . 83 Val HB . 18474 1 736 . 1 1 83 83 VAL HG11 H 1 0.862 0.011 . 2 . . . . 83 Val HG# . 18474 1 737 . 1 1 83 83 VAL HG12 H 1 0.862 0.011 . 2 . . . . 83 Val HG# . 18474 1 738 . 1 1 83 83 VAL HG13 H 1 0.862 0.011 . 2 . . . . 83 Val HG# . 18474 1 739 . 1 1 83 83 VAL HG21 H 1 0.862 0.011 . 2 . . . . 83 Val HG# . 18474 1 740 . 1 1 83 83 VAL HG22 H 1 0.862 0.011 . 2 . . . . 83 Val HG# . 18474 1 741 . 1 1 83 83 VAL HG23 H 1 0.862 0.011 . 2 . . . . 83 Val HG# . 18474 1 742 . 1 1 83 83 VAL CA C 13 63.517 0.048 . 1 . . . . 83 Val CA . 18474 1 743 . 1 1 83 83 VAL CB C 13 30.717 0.023 . 1 . . . . 83 Val CB . 18474 1 744 . 1 1 83 83 VAL CG1 C 13 21.043 0.000 . 2 . . . . 83 Val CG# . 18474 1 745 . 1 1 83 83 VAL CG2 C 13 21.043 0.000 . 2 . . . . 83 Val CG# . 18474 1 746 . 1 1 83 83 VAL N N 15 119.960 0.043 . 1 . . . . 83 Val N . 18474 1 747 . 1 1 84 84 THR H H 1 7.749 0.004 . 1 . . . . 84 Thr NH . 18474 1 748 . 1 1 84 84 THR HA H 1 4.464 0.008 . 1 . . . . 84 Thr HA . 18474 1 749 . 1 1 84 84 THR HB H 1 4.243 0.006 . 1 . . . . 84 Thr HB . 18474 1 750 . 1 1 84 84 THR HG21 H 1 1.006 0.005 . 1 . . . . 84 Thr HG2# . 18474 1 751 . 1 1 84 84 THR HG22 H 1 1.006 0.005 . 1 . . . . 84 Thr HG2# . 18474 1 752 . 1 1 84 84 THR HG23 H 1 1.006 0.005 . 1 . . . . 84 Thr HG2# . 18474 1 753 . 1 1 84 84 THR CA C 13 60.540 0.101 . 1 . . . . 84 Thr CA . 18474 1 754 . 1 1 84 84 THR CB C 13 68.317 0.032 . 1 . . . . 84 Thr CB . 18474 1 755 . 1 1 84 84 THR CG2 C 13 19.395 0.000 . 1 . . . . 84 Thr CG2 . 18474 1 756 . 1 1 84 84 THR N N 15 119.984 0.020 . 1 . . . . 84 Thr N . 18474 1 757 . 1 1 85 85 ALA H H 1 8.205 0.005 . 1 . . . . 85 Ala NH . 18474 1 758 . 1 1 85 85 ALA HA H 1 4.525 0.004 . 1 . . . . 85 Ala HA . 18474 1 759 . 1 1 85 85 ALA HB1 H 1 1.371 0.010 . 1 . . . . 85 Ala HB# . 18474 1 760 . 1 1 85 85 ALA HB2 H 1 1.371 0.010 . 1 . . . . 85 Ala HB# . 18474 1 761 . 1 1 85 85 ALA HB3 H 1 1.371 0.010 . 1 . . . . 85 Ala HB# . 18474 1 762 . 1 1 85 85 ALA CA C 13 51.605 0.136 . 1 . . . . 85 Ala CA . 18474 1 763 . 1 1 85 85 ALA CB C 13 19.750 0.130 . 1 . . . . 85 Ala CB . 18474 1 764 . 1 1 85 85 ALA N N 15 126.416 0.052 . 1 . . . . 85 Ala N . 18474 1 765 . 1 1 86 86 ASN H H 1 8.633 0.006 . 1 . . . . 86 Asn NH . 18474 1 766 . 1 1 86 86 ASN HA H 1 4.613 0.005 . 1 . . . . 86 Asn HA . 18474 1 767 . 1 1 86 86 ASN HB2 H 1 2.979 0.022 . 2 . . . . 86 Asn HB2 . 18474 1 768 . 1 1 86 86 ASN HB3 H 1 3.188 0.007 . 2 . . . . 86 Asn HB3 . 18474 1 769 . 1 1 86 86 ASN CA C 13 52.888 0.110 . 1 . . . . 86 Asn CA . 18474 1 770 . 1 1 86 86 ASN CB C 13 38.570 0.130 . 1 . . . . 86 Asn CB . 18474 1 771 . 1 1 86 86 ASN N N 15 121.381 0.043 . 1 . . . . 86 Asn N . 18474 1 772 . 1 1 87 87 GLU H H 1 9.029 0.005 . 1 . . . . 87 Glu NH . 18474 1 773 . 1 1 87 87 GLU HA H 1 3.921 0.010 . 1 . . . . 87 Glu HA . 18474 1 774 . 1 1 87 87 GLU HB2 H 1 2.079 0.012 . 2 . . . . 87 Glu HB# . 18474 1 775 . 1 1 87 87 GLU HB3 H 1 2.079 0.012 . 2 . . . . 87 Glu HB# . 18474 1 776 . 1 1 87 87 GLU HG2 H 1 2.377 0.007 . 2 . . . . 87 Glu HG# . 18474 1 777 . 1 1 87 87 GLU HG3 H 1 2.377 0.007 . 2 . . . . 87 Glu HG# . 18474 1 778 . 1 1 87 87 GLU CA C 13 59.750 0.133 . 1 . . . . 87 Glu CA . 18474 1 779 . 1 1 87 87 GLU CB C 13 29.588 0.079 . 1 . . . . 87 Glu CB . 18474 1 780 . 1 1 87 87 GLU CG C 13 36.013 0.000 . 1 . . . . 87 Glu CG . 18474 1 781 . 1 1 87 87 GLU N N 15 125.308 0.033 . 1 . . . . 87 Glu N . 18474 1 782 . 1 1 88 88 ASP H H 1 7.852 0.004 . 1 . . . . 88 Asp NH . 18474 1 783 . 1 1 88 88 ASP HA H 1 4.907 0.006 . 1 . . . . 88 Asp HA . 18474 1 784 . 1 1 88 88 ASP HB2 H 1 2.894 0.006 . 2 . . . . 88 Asp HB2 . 18474 1 785 . 1 1 88 88 ASP HB3 H 1 3.305 0.011 . 2 . . . . 88 Asp HB3 . 18474 1 786 . 1 1 88 88 ASP CA C 13 57.517 0.090 . 1 . . . . 88 Asp CA . 18474 1 787 . 1 1 88 88 ASP CB C 13 42.463 0.062 . 1 . . . . 88 Asp CB . 18474 1 788 . 1 1 88 88 ASP N N 15 121.436 0.028 . 1 . . . . 88 Asp N . 18474 1 789 . 1 1 89 89 LEU H H 1 7.179 0.006 . 1 . . . . 89 Leu NH . 18474 1 790 . 1 1 89 89 LEU HA H 1 3.374 0.009 . 1 . . . . 89 Leu HA . 18474 1 791 . 1 1 89 89 LEU HB2 H 1 1.471 0.015 . 2 . . . . 89 Leu HB2 . 18474 1 792 . 1 1 89 89 LEU HB3 H 1 1.787 0.014 . 2 . . . . 89 Leu HB3 . 18474 1 793 . 1 1 89 89 LEU HD11 H 1 0.599 0.016 . 2 . . . . 89 Leu HD# . 18474 1 794 . 1 1 89 89 LEU HD12 H 1 0.599 0.016 . 2 . . . . 89 Leu HD# . 18474 1 795 . 1 1 89 89 LEU HD13 H 1 0.599 0.016 . 2 . . . . 89 Leu HD# . 18474 1 796 . 1 1 89 89 LEU HD21 H 1 0.599 0.016 . 2 . . . . 89 Leu HD# . 18474 1 797 . 1 1 89 89 LEU HD22 H 1 0.599 0.016 . 2 . . . . 89 Leu HD# . 18474 1 798 . 1 1 89 89 LEU HD23 H 1 0.599 0.016 . 2 . . . . 89 Leu HD# . 18474 1 799 . 1 1 89 89 LEU CA C 13 56.994 0.062 . 1 . . . . 89 Leu CA . 18474 1 800 . 1 1 89 89 LEU CB C 13 40.636 0.123 . 1 . . . . 89 Leu CB . 18474 1 801 . 1 1 89 89 LEU CG C 13 25.790 0.000 . 1 . . . . 89 Leu CG . 18474 1 802 . 1 1 89 89 LEU N N 15 119.110 0.031 . 1 . . . . 89 Leu N . 18474 1 803 . 1 1 90 90 LEU H H 1 8.780 0.006 . 1 . . . . 90 Leu NH . 18474 1 804 . 1 1 90 90 LEU HA H 1 3.844 0.006 . 1 . . . . 90 Leu HA . 18474 1 805 . 1 1 90 90 LEU HB2 H 1 1.371 0.005 . 2 . . . . 90 Leu HB2 . 18474 1 806 . 1 1 90 90 LEU HB3 H 1 1.750 0.006 . 2 . . . . 90 Leu HB3 . 18474 1 807 . 1 1 90 90 LEU HG H 1 1.570 0.003 . 1 . . . . 90 Leu HG . 18474 1 808 . 1 1 90 90 LEU HD11 H 1 0.797 0.016 . 2 . . . . 90 Leu HD# . 18474 1 809 . 1 1 90 90 LEU HD12 H 1 0.797 0.016 . 2 . . . . 90 Leu HD# . 18474 1 810 . 1 1 90 90 LEU HD13 H 1 0.797 0.016 . 2 . . . . 90 Leu HD# . 18474 1 811 . 1 1 90 90 LEU HD21 H 1 0.797 0.016 . 2 . . . . 90 Leu HD# . 18474 1 812 . 1 1 90 90 LEU HD22 H 1 0.797 0.016 . 2 . . . . 90 Leu HD# . 18474 1 813 . 1 1 90 90 LEU HD23 H 1 0.797 0.016 . 2 . . . . 90 Leu HD# . 18474 1 814 . 1 1 90 90 LEU CA C 13 58.514 0.204 . 1 . . . . 90 Leu CA . 18474 1 815 . 1 1 90 90 LEU CB C 13 41.560 0.062 . 1 . . . . 90 Leu CB . 18474 1 816 . 1 1 90 90 LEU CG C 13 24.284 0.000 . 1 . . . . 90 Leu CG . 18474 1 817 . 1 1 90 90 LEU N N 15 118.703 0.045 . 1 . . . . 90 Leu N . 18474 1 818 . 1 1 91 91 GLN H H 1 7.792 0.005 . 1 . . . . 91 Gln NH . 18474 1 819 . 1 1 91 91 GLN HA H 1 4.014 0.009 . 1 . . . . 91 Gln HA . 18474 1 820 . 1 1 91 91 GLN HB2 H 1 2.214 0.012 . 2 . . . . 91 Gln HB# . 18474 1 821 . 1 1 91 91 GLN HB3 H 1 2.214 0.012 . 2 . . . . 91 Gln HB# . 18474 1 822 . 1 1 91 91 GLN CA C 13 57.961 0.089 . 1 . . . . 91 Gln CA . 18474 1 823 . 1 1 91 91 GLN CB C 13 28.733 0.037 . 1 . . . . 91 Gln CB . 18474 1 824 . 1 1 91 91 GLN CG C 13 33.045 0.000 . 1 . . . . 91 Gln CG . 18474 1 825 . 1 1 91 91 GLN N N 15 118.349 0.028 . 1 . . . . 91 Gln N . 18474 1 826 . 1 1 92 92 ALA H H 1 7.684 0.004 . 1 . . . . 92 Ala NH . 18474 1 827 . 1 1 92 92 ALA HA H 1 4.304 0.007 . 1 . . . . 92 Ala HA . 18474 1 828 . 1 1 92 92 ALA HB1 H 1 1.040 0.020 . 1 . . . . 92 Ala HB . 18474 1 829 . 1 1 92 92 ALA HB2 H 1 1.040 0.020 . 1 . . . . 92 Ala HB . 18474 1 830 . 1 1 92 92 ALA HB3 H 1 1.040 0.020 . 1 . . . . 92 Ala HB . 18474 1 831 . 1 1 92 92 ALA CA C 13 55.668 0.105 . 1 . . . . 92 Ala CA . 18474 1 832 . 1 1 92 92 ALA CB C 13 18.947 0.072 . 1 . . . . 92 Ala CB . 18474 1 833 . 1 1 92 92 ALA N N 15 124.783 0.031 . 1 . . . . 92 Ala N . 18474 1 834 . 1 1 93 93 ILE H H 1 8.430 0.005 . 1 . . . . 93 Ile NH . 18474 1 835 . 1 1 93 93 ILE HA H 1 3.055 0.005 . 1 . . . . 93 Ile HA . 18474 1 836 . 1 1 93 93 ILE HB H 1 1.837 0.019 . 1 . . . . 93 Ile HB . 18474 1 837 . 1 1 93 93 ILE HG21 H 1 0.895 0.088 . 1 . . . . 93 Ile HG2# . 18474 1 838 . 1 1 93 93 ILE HG22 H 1 0.895 0.088 . 1 . . . . 93 Ile HG2# . 18474 1 839 . 1 1 93 93 ILE HG23 H 1 0.895 0.088 . 1 . . . . 93 Ile HG2# . 18474 1 840 . 1 1 93 93 ILE CA C 13 66.218 0.063 . 1 . . . . 93 Ile CA . 18474 1 841 . 1 1 93 93 ILE CB C 13 38.268 0.219 . 1 . . . . 93 Ile CB . 18474 1 842 . 1 1 93 93 ILE CG2 C 13 17.401 0.000 . 1 . . . . 93 Ile CG2 . 18474 1 843 . 1 1 93 93 ILE N N 15 118.416 0.071 . 1 . . . . 93 Ile N . 18474 1 844 . 1 1 94 94 ARG H H 1 7.850 0.007 . 1 . . . . 94 Arg NH . 18474 1 845 . 1 1 94 94 ARG HA H 1 3.996 0.007 . 1 . . . . 94 Arg HA . 18474 1 846 . 1 1 94 94 ARG HB2 H 1 1.766 0.018 . 2 . . . . 94 Arg HB# . 18474 1 847 . 1 1 94 94 ARG HB3 H 1 1.766 0.018 . 2 . . . . 94 Arg HB# . 18474 1 848 . 1 1 94 94 ARG HG2 H 1 1.493 0.010 . 2 . . . . 94 Arg HG# . 18474 1 849 . 1 1 94 94 ARG HG3 H 1 1.493 0.010 . 2 . . . . 94 Arg HG# . 18474 1 850 . 1 1 94 94 ARG HD2 H 1 3.095 0.000 . 2 . . . . 94 Arg HD# . 18474 1 851 . 1 1 94 94 ARG HD3 H 1 3.095 0.000 . 2 . . . . 94 Arg HD# . 18474 1 852 . 1 1 94 94 ARG CA C 13 59.526 0.180 . 1 . . . . 94 Arg CA . 18474 1 853 . 1 1 94 94 ARG CB C 13 29.377 0.044 . 1 . . . . 94 Arg CB . 18474 1 854 . 1 1 94 94 ARG CG C 13 27.284 0.000 . 1 . . . . 94 Arg CG . 18474 1 855 . 1 1 94 94 ARG CD C 13 43.509 0.000 . 1 . . . . 94 Arg CD . 18474 1 856 . 1 1 94 94 ARG N N 15 120.351 0.045 . 1 . . . . 94 Arg N . 18474 1 857 . 1 1 95 95 ASN H H 1 8.297 0.006 . 1 . . . . 95 Asn NH . 18474 1 858 . 1 1 95 95 ASN HA H 1 4.221 0.006 . 1 . . . . 95 Asn HA . 18474 1 859 . 1 1 95 95 ASN HB2 H 1 2.867 0.003 . 2 . . . . 95 Asn HB# . 18474 1 860 . 1 1 95 95 ASN HB3 H 1 2.867 0.003 . 2 . . . . 95 Asn HB# . 18474 1 861 . 1 1 95 95 ASN CA C 13 55.506 0.093 . 1 . . . . 95 Asn CA . 18474 1 862 . 1 1 95 95 ASN CB C 13 37.457 0.064 . 1 . . . . 95 Asn CB . 18474 1 863 . 1 1 95 95 ASN N N 15 116.960 0.042 . 1 . . . . 95 Asn N . 18474 1 864 . 1 1 96 96 ALA H H 1 7.624 0.006 . 1 . . . . 96 Ala NH . 18474 1 865 . 1 1 96 96 ALA HA H 1 2.573 0.005 . 1 . . . . 96 Ala HA . 18474 1 866 . 1 1 96 96 ALA HB1 H 1 0.096 0.000 . 1 . . . . 96 Ala HB# . 18474 1 867 . 1 1 96 96 ALA HB2 H 1 0.096 0.000 . 1 . . . . 96 Ala HB# . 18474 1 868 . 1 1 96 96 ALA HB3 H 1 0.096 0.000 . 1 . . . . 96 Ala HB# . 18474 1 869 . 1 1 96 96 ALA CA C 13 54.278 0.159 . 1 . . . . 96 Ala CA . 18474 1 870 . 1 1 96 96 ALA CB C 13 18.805 0.084 . 1 . . . . 96 Ala CB . 18474 1 871 . 1 1 96 96 ALA N N 15 123.696 0.036 . 1 . . . . 96 Ala N . 18474 1 872 . 1 1 97 97 GLU H H 1 8.374 0.009 . 1 . . . . 97 Glu NH . 18474 1 873 . 1 1 97 97 GLU HA H 1 3.669 0.010 . 1 . . . . 97 Glu HA . 18474 1 874 . 1 1 97 97 GLU HB2 H 1 1.978 0.000 . 2 . . . . 97 Glu HB2 . 18474 1 875 . 1 1 97 97 GLU HB3 H 1 2.147 0.029 . 2 . . . . 97 Glu HB3 . 18474 1 876 . 1 1 97 97 GLU HG2 H 1 2.545 0.014 . 2 . . . . 97 Glu HG# . 18474 1 877 . 1 1 97 97 GLU HG3 H 1 2.545 0.014 . 2 . . . . 97 Glu HG# . 18474 1 878 . 1 1 97 97 GLU CA C 13 59.814 0.160 . 1 . . . . 97 Glu CA . 18474 1 879 . 1 1 97 97 GLU CB C 13 30.303 0.000 . 1 . . . . 97 Glu CB . 18474 1 880 . 1 1 97 97 GLU CG C 13 37.572 0.000 . 1 . . . . 97 Glu CG . 18474 1 881 . 1 1 97 97 GLU N N 15 117.739 0.053 . 1 . . . . 97 Glu N . 18474 1 882 . 1 1 98 98 GLU H H 1 7.769 0.006 . 1 . . . . 98 Glu NH . 18474 1 883 . 1 1 98 98 GLU HA H 1 4.060 0.001 . 1 . . . . 98 Glu HA . 18474 1 884 . 1 1 98 98 GLU HB2 H 1 1.843 0.014 . 2 . . . . 98 Glu HB2 . 18474 1 885 . 1 1 98 98 GLU HB3 H 1 2.111 0.000 . 2 . . . . 98 Glu HB3 . 18474 1 886 . 1 1 98 98 GLU HG2 H 1 2.187 0.009 . 2 . . . . 98 Glu HG2 . 18474 1 887 . 1 1 98 98 GLU HG3 H 1 2.407 0.006 . 2 . . . . 98 Glu HG3 . 18474 1 888 . 1 1 98 98 GLU CA C 13 56.194 0.097 . 1 . . . . 98 Glu CA . 18474 1 889 . 1 1 98 98 GLU CB C 13 29.960 0.054 . 1 . . . . 98 Glu CB . 18474 1 890 . 1 1 98 98 GLU CG C 13 36.449 0.000 . 1 . . . . 98 Glu CG . 18474 1 891 . 1 1 98 98 GLU N N 15 115.429 0.082 . 1 . . . . 98 Glu N . 18474 1 892 . 1 1 99 99 ASP H H 1 6.753 0.006 . 1 . . . . 99 Asp NH . 18474 1 893 . 1 1 99 99 ASP HA H 1 4.434 0.003 . 1 . . . . 99 Asp HA . 18474 1 894 . 1 1 99 99 ASP HB2 H 1 2.876 0.008 . 2 . . . . 99 Asp HB# . 18474 1 895 . 1 1 99 99 ASP HB3 H 1 2.876 0.008 . 2 . . . . 99 Asp HB# . 18474 1 896 . 1 1 99 99 ASP CA C 13 54.269 0.098 . 1 . . . . 99 Asp CA . 18474 1 897 . 1 1 99 99 ASP CB C 13 39.720 0.184 . 1 . . . . 99 Asp CB . 18474 1 898 . 1 1 99 99 ASP N N 15 118.244 0.028 . 1 . . . . 99 Asp N . 18474 1 899 . 1 1 100 100 LYS H H 1 8.982 0.005 . 1 . . . . 100 Lys NH . 18474 1 900 . 1 1 100 100 LYS HA H 1 4.191 0.006 . 1 . . . . 100 Lys HA . 18474 1 901 . 1 1 100 100 LYS HB2 H 1 1.796 0.000 . 2 . . . . 100 Lys HB# . 18474 1 902 . 1 1 100 100 LYS HB3 H 1 1.796 0.000 . 2 . . . . 100 Lys HB# . 18474 1 903 . 1 1 100 100 LYS HG2 H 1 1.564 0.005 . 2 . . . . 100 Lys HG# . 18474 1 904 . 1 1 100 100 LYS HG3 H 1 1.564 0.005 . 2 . . . . 100 Lys HG# . 18474 1 905 . 1 1 100 100 LYS HD2 H 1 1.624 0.000 . 2 . . . . 100 Lys HD# . 18474 1 906 . 1 1 100 100 LYS HD3 H 1 1.624 0.000 . 2 . . . . 100 Lys HD# . 18474 1 907 . 1 1 100 100 LYS HE2 H 1 3.004 0.000 . 2 . . . . 100 Lys HE# . 18474 1 908 . 1 1 100 100 LYS HE3 H 1 3.004 0.000 . 2 . . . . 100 Lys HE# . 18474 1 909 . 1 1 100 100 LYS CA C 13 57.368 0.001 . 1 . . . . 100 Lys CA . 18474 1 910 . 1 1 100 100 LYS CB C 13 32.236 0.082 . 1 . . . . 100 Lys CB . 18474 1 911 . 1 1 100 100 LYS CG C 13 24.937 0.000 . 1 . . . . 100 Lys CG . 18474 1 912 . 1 1 100 100 LYS CE C 13 41.980 0.000 . 1 . . . . 100 Lys CE . 18474 1 913 . 1 1 100 100 LYS N N 15 129.789 0.045 . 1 . . . . 100 Lys N . 18474 1 914 . 1 1 101 101 GLU H H 1 8.321 0.005 . 1 . . . . 101 Glu NH . 18474 1 915 . 1 1 101 101 GLU HA H 1 4.438 0.004 . 1 . . . . 101 Glu HA . 18474 1 916 . 1 1 101 101 GLU HB2 H 1 1.761 0.009 . 2 . . . . 101 Glu HB2 . 18474 1 917 . 1 1 101 101 GLU HB3 H 1 2.119 0.010 . 2 . . . . 101 Glu HB3 . 18474 1 918 . 1 1 101 101 GLU HG2 H 1 2.141 0.010 . 2 . . . . 101 Glu HG# . 18474 1 919 . 1 1 101 101 GLU HG3 H 1 2.141 0.010 . 2 . . . . 101 Glu HG# . 18474 1 920 . 1 1 101 101 GLU CA C 13 54.670 0.015 . 1 . . . . 101 Glu CA . 18474 1 921 . 1 1 101 101 GLU CB C 13 28.406 0.093 . 1 . . . . 101 Glu CB . 18474 1 922 . 1 1 101 101 GLU CG C 13 36.169 0.000 . 1 . . . . 101 Glu CG . 18474 1 923 . 1 1 101 101 GLU N N 15 122.764 0.052 . 1 . . . . 101 Glu N . 18474 1 924 . 1 1 102 102 SER H H 1 7.207 0.006 . 1 . . . . 102 Ser NH . 18474 1 925 . 1 1 102 102 SER HA H 1 4.695 0.002 . 1 . . . . 102 Ser HA . 18474 1 926 . 1 1 102 102 SER HB2 H 1 3.601 0.014 . 2 . . . . 102 Ser HB2 . 18474 1 927 . 1 1 102 102 SER HB3 H 1 3.794 0.012 . 2 . . . . 102 Ser HB3 . 18474 1 928 . 1 1 102 102 SER CA C 13 57.021 0.045 . 1 . . . . 102 Ser CA . 18474 1 929 . 1 1 102 102 SER CB C 13 66.130 0.163 . 1 . . . . 102 Ser CB . 18474 1 930 . 1 1 102 102 SER N N 15 110.554 0.023 . 1 . . . . 102 Ser N . 18474 1 931 . 1 1 103 103 ASN H H 1 7.845 0.006 . 1 . . . . 103 Asn NH . 18474 1 932 . 1 1 103 103 ASN HA H 1 4.817 0.005 . 1 . . . . 103 Asn HA . 18474 1 933 . 1 1 103 103 ASN HB2 H 1 2.733 0.006 . 2 . . . . 103 Asn HB2 . 18474 1 934 . 1 1 103 103 ASN HB3 H 1 2.992 0.011 . 2 . . . . 103 Asn HB3 . 18474 1 935 . 1 1 103 103 ASN CA C 13 52.625 0.162 . 1 . . . . 103 Asn CA . 18474 1 936 . 1 1 103 103 ASN CB C 13 39.043 0.069 . 1 . . . . 103 Asn CB . 18474 1 937 . 1 1 103 103 ASN N N 15 117.916 0.041 . 1 . . . . 103 Asn N . 18474 1 938 . 1 1 104 104 ALA H H 1 8.787 0.004 . 1 . . . . 104 Ala NH . 18474 1 939 . 1 1 104 104 ALA HA H 1 4.186 0.009 . 1 . . . . 104 Ala HA . 18474 1 940 . 1 1 104 104 ALA HB1 H 1 1.357 0.005 . 1 . . . . 104 Ala HB# . 18474 1 941 . 1 1 104 104 ALA HB2 H 1 1.357 0.005 . 1 . . . . 104 Ala HB# . 18474 1 942 . 1 1 104 104 ALA HB3 H 1 1.357 0.005 . 1 . . . . 104 Ala HB# . 18474 1 943 . 1 1 104 104 ALA CA C 13 52.840 0.016 . 1 . . . . 104 Ala CA . 18474 1 944 . 1 1 104 104 ALA CB C 13 18.806 0.098 . 1 . . . . 104 Ala CB . 18474 1 945 . 1 1 104 104 ALA N N 15 125.176 0.035 . 1 . . . . 104 Ala N . 18474 1 946 . 1 1 105 105 LEU H H 1 8.423 0.006 . 1 . . . . 105 Leu NH . 18474 1 947 . 1 1 105 105 LEU HB2 H 1 1.628 0.005 . 2 . . . . 105 Leu HB# . 18474 1 948 . 1 1 105 105 LEU HB3 H 1 1.628 0.005 . 2 . . . . 105 Leu HB# . 18474 1 949 . 1 1 105 105 LEU HD11 H 1 0.940 0.003 . 2 . . . . 105 Leu HD# . 18474 1 950 . 1 1 105 105 LEU HD12 H 1 0.940 0.003 . 2 . . . . 105 Leu HD# . 18474 1 951 . 1 1 105 105 LEU HD13 H 1 0.940 0.003 . 2 . . . . 105 Leu HD# . 18474 1 952 . 1 1 105 105 LEU HD21 H 1 0.940 0.003 . 2 . . . . 105 Leu HD# . 18474 1 953 . 1 1 105 105 LEU HD22 H 1 0.940 0.003 . 2 . . . . 105 Leu HD# . 18474 1 954 . 1 1 105 105 LEU HD23 H 1 0.940 0.003 . 2 . . . . 105 Leu HD# . 18474 1 955 . 1 1 105 105 LEU CB C 13 41.712 0.115 . 1 . . . . 105 Leu CB . 18474 1 956 . 1 1 105 105 LEU CG C 13 25.853 0.000 . 1 . . . . 105 Leu CG . 18474 1 957 . 1 1 105 105 LEU CD1 C 13 23.734 0.000 . 2 . . . . 105 Leu CD# . 18474 1 958 . 1 1 105 105 LEU CD2 C 13 23.734 0.000 . 2 . . . . 105 Leu CD# . 18474 1 959 . 1 1 105 105 LEU N N 15 121.111 0.024 . 1 . . . . 105 Leu N . 18474 1 960 . 1 1 106 106 ARG H H 1 8.401 0.003 . 1 . . . . 106 Arg NH . 18474 1 961 . 1 1 106 106 ARG HB2 H 1 1.352 0.000 . 2 . . . . 106 Arg HB# . 18474 1 962 . 1 1 106 106 ARG HB3 H 1 1.352 0.000 . 2 . . . . 106 Arg HB# . 18474 1 963 . 1 1 106 106 ARG HG2 H 1 1.227 0.002 . 2 . . . . 106 Arg HG# . 18474 1 964 . 1 1 106 106 ARG HG3 H 1 1.227 0.002 . 2 . . . . 106 Arg HG# . 18474 1 965 . 1 1 106 106 ARG HD2 H 1 2.720 0.000 . 2 . . . . 106 Arg HD2 . 18474 1 966 . 1 1 106 106 ARG HD3 H 1 2.814 0.000 . 2 . . . . 106 Arg HD3 . 18474 1 967 . 1 1 106 106 ARG CA C 13 55.288 0.044 . 1 . . . . 106 Arg CA . 18474 1 968 . 1 1 106 106 ARG CB C 13 30.989 0.061 . 1 . . . . 106 Arg CB . 18474 1 969 . 1 1 106 106 ARG CG C 13 26.584 0.000 . 1 . . . . 106 Arg CG . 18474 1 970 . 1 1 106 106 ARG CD C 13 42.863 0.000 . 1 . . . . 106 Arg CD . 18474 1 971 . 1 1 106 106 ARG N N 15 121.167 0.077 . 1 . . . . 106 Arg N . 18474 1 972 . 1 1 107 107 PHE H H 1 8.030 0.003 . 1 . . . . 107 Phe NH . 18474 1 973 . 1 1 107 107 PHE HA H 1 4.590 0.007 . 1 . . . . 107 Phe HA . 18474 1 974 . 1 1 107 107 PHE HB2 H 1 2.827 0.004 . 2 . . . . 107 Phe HB2 . 18474 1 975 . 1 1 107 107 PHE HB3 H 1 2.968 0.014 . 2 . . . . 107 Phe HB3 . 18474 1 976 . 1 1 107 107 PHE CA C 13 56.986 0.077 . 1 . . . . 107 Phe CA . 18474 1 977 . 1 1 107 107 PHE CB C 13 40.158 0.094 . 1 . . . . 107 Phe CB . 18474 1 978 . 1 1 107 107 PHE N N 15 119.996 0.023 . 1 . . . . 107 Phe N . 18474 1 979 . 1 1 108 108 GLU H H 1 8.446 0.005 . 1 . . . . 108 Glu NH . 18474 1 980 . 1 1 108 108 GLU CA C 13 54.019 0.000 . 1 . . . . 108 Glu CA . 18474 1 981 . 1 1 108 108 GLU CB C 13 30.014 0.000 . 1 . . . . 108 Glu CB . 18474 1 982 . 1 1 108 108 GLU N N 15 124.603 0.065 . 1 . . . . 108 Glu N . 18474 1 983 . 1 1 109 109 PRO HA H 1 4.359 0.003 . 1 . . . . 109 Pro HA . 18474 1 984 . 1 1 109 109 PRO HB2 H 1 1.878 0.017 . 2 . . . . 109 Pro HB2 . 18474 1 985 . 1 1 109 109 PRO HB3 H 1 2.217 0.009 . 2 . . . . 109 Pro HB3 . 18474 1 986 . 1 1 109 109 PRO HD2 H 1 3.630 0.004 . 2 . . . . 109 Pro HD# . 18474 1 987 . 1 1 109 109 PRO HD3 H 1 3.630 0.004 . 2 . . . . 109 Pro HD# . 18474 1 988 . 1 1 109 109 PRO CA C 13 63.279 0.040 . 1 . . . . 109 Pro CA . 18474 1 989 . 1 1 109 109 PRO CB C 13 32.142 0.063 . 1 . . . . 109 Pro CB . 18474 1 990 . 1 1 109 109 PRO CG C 13 27.457 0.000 . 1 . . . . 109 Pro CG . 18474 1 991 . 1 1 109 109 PRO CD C 13 50.673 0.000 . 1 . . . . 109 Pro CD . 18474 1 992 . 1 1 110 110 THR H H 1 8.259 0.004 . 1 . . . . 110 Thr NH . 18474 1 993 . 1 1 110 110 THR HA H 1 4.191 0.000 . 1 . . . . 110 Thr HA . 18474 1 994 . 1 1 110 110 THR HB H 1 4.241 0.000 . 1 . . . . 110 Thr HB . 18474 1 995 . 1 1 110 110 THR HG21 H 1 1.135 0.003 . 1 . . . . 110 Thr HG2# . 18474 1 996 . 1 1 110 110 THR HG22 H 1 1.135 0.003 . 1 . . . . 110 Thr HG2# . 18474 1 997 . 1 1 110 110 THR HG23 H 1 1.135 0.003 . 1 . . . . 110 Thr HG2# . 18474 1 998 . 1 1 110 110 THR CA C 13 62.041 0.080 . 1 . . . . 110 Thr CA . 18474 1 999 . 1 1 110 110 THR CB C 13 69.918 0.150 . 1 . . . . 110 Thr CB . 18474 1 1000 . 1 1 110 110 THR N N 15 114.339 0.018 . 1 . . . . 110 Thr N . 18474 1 1001 . 1 1 111 111 LEU H H 1 8.225 0.005 . 1 . . . . 111 Leu NH . 18474 1 1002 . 1 1 111 111 LEU HA H 1 4.260 0.006 . 1 . . . . 111 Leu HA . 18474 1 1003 . 1 1 111 111 LEU HB2 H 1 1.486 0.006 . 2 . . . . 111 Leu HB# . 18474 1 1004 . 1 1 111 111 LEU HB3 H 1 1.486 0.006 . 2 . . . . 111 Leu HB# . 18474 1 1005 . 1 1 111 111 LEU HD11 H 1 0.798 0.007 . 2 . . . . 111 Leu HD# . 18474 1 1006 . 1 1 111 111 LEU HD12 H 1 0.798 0.007 . 2 . . . . 111 Leu HD# . 18474 1 1007 . 1 1 111 111 LEU HD13 H 1 0.798 0.007 . 2 . . . . 111 Leu HD# . 18474 1 1008 . 1 1 111 111 LEU HD21 H 1 0.798 0.007 . 2 . . . . 111 Leu HD# . 18474 1 1009 . 1 1 111 111 LEU HD22 H 1 0.798 0.007 . 2 . . . . 111 Leu HD# . 18474 1 1010 . 1 1 111 111 LEU HD23 H 1 0.798 0.007 . 2 . . . . 111 Leu HD# . 18474 1 1011 . 1 1 111 111 LEU CA C 13 55.293 0.057 . 1 . . . . 111 Leu CA . 18474 1 1012 . 1 1 111 111 LEU CB C 13 42.249 0.065 . 1 . . . . 111 Leu CB . 18474 1 1013 . 1 1 111 111 LEU CG C 13 24.433 2.329 . 1 . . . . 111 Leu CG . 18474 1 1014 . 1 1 111 111 LEU N N 15 124.482 0.008 . 1 . . . . 111 Leu N . 18474 1 1015 . 1 1 112 112 GLU H H 1 8.273 0.004 . 1 . . . . 112 Glu NH . 18474 1 1016 . 1 1 112 112 GLU CB C 13 30.297 0.000 . 1 . . . . 112 Glu CB . 18474 1 1017 . 1 1 112 112 GLU N N 15 121.399 0.023 . 1 . . . . 112 Glu N . 18474 1 stop_ save_