data_18805 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18805 _Entry.Title ; Solution NMR Structure of Homeobox Domain of Human ALX4, Northeast Structural Genomics Consortium (NESG) Target HR4490C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-24 _Entry.Accession_date 2012-10-24 _Entry.Last_release_date 2012-11-21 _Entry.Original_release_date 2012-11-21 _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 NMR' _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 Xianzhong Xu . . . 18805 2 Alexander Eletsky . . . 18805 3 S.V.S.R.K. Pulavarti . . . 18805 4 Dan Lee . . . 18805 5 Haleema Janjua . . . 18805 6 Rong Xiao . . . 18805 7 Thomas Acton . B. . 18805 8 John Everett . K. . 18805 9 Gaetano Montelione . T. . 18805 10 Thomas Szyperski . . . 18805 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 PSI:Biology 'Northeast Structural Genomics Consortium' . 18805 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG)' . 18805 'Protein NMR' . 18805 'Protein Structure Initiative' . 18805 PSI-Biology . 18805 'Structural Genomics' . 18805 'Target HR4490C' . 18805 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18805 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 259 18805 '15N chemical shifts' 60 18805 '1H chemical shifts' 417 18805 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-11-21 2012-10-24 original author . 18805 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M0C 'BMRB Entry Tracking System' 18805 TargetDB HR4490C . 18805 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 18805 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution NMR Structure of Homeobox Domain of Human ALX4, Northeast Structural Genomics Consortium (NESG) Target HR4490C' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Xianzhong Xu . . . 18805 1 2 Alexander Eletsky . . . 18805 1 3 S.V.S.R.K. Pulavarti . . . 18805 1 4 Dan Lee . . . 18805 1 5 Haleema Janjua . . . 18805 1 6 Rong Xiao . . . 18805 1 7 Thomas Acton . B. . 18805 1 8 John Everett . K. . 18805 1 9 Gaetano Montelione . T. . 18805 1 10 Thomas Szyperski . . . 18805 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18805 _Assembly.ID 1 _Assembly.Name HR4490C _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 HR4490C 1 $HR4490C A . yes native no no . . . 18805 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HR4490C _Entity.Sf_category entity _Entity.Sf_framecode HR4490C _Entity.Entry_ID 18805 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HR4490C _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SHMSNKGKKRRNRTTFTSYQ LEELEKVFQKTHYPDVYARE QLAMRTDLTEARVQVWFQNR RAKWRKRERFGQMQQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 4-75 correspond to residues 209-280 of the native protein. Residues 1-3 represent the remainder of the purification tag. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 75 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment Homeobox _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9356.744 _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 yes UNP Q9H161 . "Homeobox protein aristaless-like 4" . . . . . . . . . . . . . . 18805 1 2 no PDB 2M0C . "Solution Nmr Structure Of Homeobox Domain Of Human Alx4, Northeast Structural Genomics Consortium (Nesg) Target Hr4490c" . . . . . 100.00 75 100.00 100.00 1.25e-46 . . . . 18805 1 3 no DBJ BAB47417 . "KIAA1788 protein [Homo sapiens]" . . . . . 96.00 411 100.00 100.00 2.26e-43 . . . . 18805 1 4 no DBJ BAG11360 . "aristaless-like homeobox 4 [synthetic construct]" . . . . . 96.00 411 100.00 100.00 2.26e-43 . . . . 18805 1 5 no EMBL CAC15060 . "homeodomain transcription factor ALX4 [Homo sapiens]" . . . . . 96.00 411 100.00 100.00 2.26e-43 . . . . 18805 1 6 no EMBL CAC15120 . "homeodomain transcription factor ALX4 [Homo sapiens]" . . . . . 96.00 411 100.00 100.00 2.26e-43 . . . . 18805 1 7 no EMBL CAF99670 . "unnamed protein product, partial [Tetraodon nigroviridis]" . . . . . 96.00 263 98.61 100.00 2.17e-43 . . . . 18805 1 8 no EMBL CAG08730 . "unnamed protein product, partial [Tetraodon nigroviridis]" . . . . . 96.00 249 98.61 100.00 1.53e-43 . . . . 18805 1 9 no EMBL CAJ14976 . "aristaless-like homeobox 4 [Bos taurus]" . . . . . 96.00 397 100.00 100.00 2.30e-42 . . . . 18805 1 10 no GB AAC39943 . "paired-type homeodomain transcription factor [Mus musculus]" . . . . . 96.00 399 100.00 100.00 1.48e-42 . . . . 18805 1 11 no GB AAC61772 . "paired type homeodomain protein [Gallus gallus]" . . . . . 96.00 387 100.00 100.00 2.33e-42 . . . . 18805 1 12 no GB AAG23961 . "aristaless-like 4 [Homo sapiens]" . . . . . 96.00 410 100.00 100.00 2.66e-43 . . . . 18805 1 13 no GB AAI35030 . "Zgc:162606 protein [Danio rerio]" . . . . . 96.00 364 98.61 100.00 1.04e-42 . . . . 18805 1 14 no GB AAI66622 . "ALX homeobox 4 [synthetic construct]" . . . . . 96.00 411 100.00 100.00 2.26e-43 . . . . 18805 1 15 no REF NP_001025475 . "homeobox protein aristaless-like 4 [Bos taurus]" . . . . . 96.00 397 100.00 100.00 2.30e-42 . . . . 18805 1 16 no REF NP_001100023 . "homeobox protein aristaless-like 4 [Rattus norvegicus]" . . . . . 96.00 399 98.61 100.00 6.90e-42 . . . . 18805 1 17 no REF NP_031468 . "homeobox protein aristaless-like 4 [Mus musculus]" . . . . . 96.00 399 100.00 100.00 1.48e-42 . . . . 18805 1 18 no REF NP_068745 . "homeobox protein aristaless-like 4 [Homo sapiens]" . . . . . 96.00 411 100.00 100.00 2.26e-43 . . . . 18805 1 19 no REF NP_989493 . "homeobox protein aristaless-like 4 [Gallus gallus]" . . . . . 96.00 387 100.00 100.00 2.33e-42 . . . . 18805 1 20 no SP O35137 . "RecName: Full=Homeobox protein aristaless-like 4; AltName: Full=ALX-4" . . . . . 96.00 399 100.00 100.00 1.48e-42 . . . . 18805 1 21 no SP Q4LAL6 . "RecName: Full=Homeobox protein aristaless-like 4" . . . . . 96.00 397 100.00 100.00 2.30e-42 . . . . 18805 1 22 no SP Q9H161 . "RecName: Full=Homeobox protein aristaless-like 4" . . . . . 96.00 411 100.00 100.00 2.26e-43 . . . . 18805 1 23 no TPG DAA21782 . "TPA: homeobox protein aristaless-like 4 [Bos taurus]" . . . . . 69.33 246 100.00 100.00 4.55e-28 . . . . 18805 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 . SER . 18805 1 2 . HIS . 18805 1 3 . MET . 18805 1 4 209 SER . 18805 1 5 210 ASN . 18805 1 6 211 LYS . 18805 1 7 212 GLY . 18805 1 8 213 LYS . 18805 1 9 214 LYS . 18805 1 10 215 ARG . 18805 1 11 216 ARG . 18805 1 12 217 ASN . 18805 1 13 218 ARG . 18805 1 14 219 THR . 18805 1 15 220 THR . 18805 1 16 221 PHE . 18805 1 17 222 THR . 18805 1 18 223 SER . 18805 1 19 224 TYR . 18805 1 20 225 GLN . 18805 1 21 226 LEU . 18805 1 22 227 GLU . 18805 1 23 228 GLU . 18805 1 24 229 LEU . 18805 1 25 230 GLU . 18805 1 26 231 LYS . 18805 1 27 232 VAL . 18805 1 28 233 PHE . 18805 1 29 234 GLN . 18805 1 30 235 LYS . 18805 1 31 236 THR . 18805 1 32 237 HIS . 18805 1 33 238 TYR . 18805 1 34 239 PRO . 18805 1 35 240 ASP . 18805 1 36 241 VAL . 18805 1 37 242 TYR . 18805 1 38 243 ALA . 18805 1 39 244 ARG . 18805 1 40 245 GLU . 18805 1 41 246 GLN . 18805 1 42 247 LEU . 18805 1 43 248 ALA . 18805 1 44 249 MET . 18805 1 45 250 ARG . 18805 1 46 251 THR . 18805 1 47 252 ASP . 18805 1 48 253 LEU . 18805 1 49 254 THR . 18805 1 50 255 GLU . 18805 1 51 256 ALA . 18805 1 52 257 ARG . 18805 1 53 258 VAL . 18805 1 54 259 GLN . 18805 1 55 260 VAL . 18805 1 56 261 TRP . 18805 1 57 262 PHE . 18805 1 58 263 GLN . 18805 1 59 264 ASN . 18805 1 60 265 ARG . 18805 1 61 266 ARG . 18805 1 62 267 ALA . 18805 1 63 268 LYS . 18805 1 64 269 TRP . 18805 1 65 270 ARG . 18805 1 66 271 LYS . 18805 1 67 272 ARG . 18805 1 68 273 GLU . 18805 1 69 274 ARG . 18805 1 70 275 PHE . 18805 1 71 276 GLY . 18805 1 72 277 GLN . 18805 1 73 278 MET . 18805 1 74 279 GLN . 18805 1 75 280 GLN . 18805 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 . SER 1 1 18805 1 . HIS 2 2 18805 1 . MET 3 3 18805 1 . SER 4 4 18805 1 . ASN 5 5 18805 1 . LYS 6 6 18805 1 . GLY 7 7 18805 1 . LYS 8 8 18805 1 . LYS 9 9 18805 1 . ARG 10 10 18805 1 . ARG 11 11 18805 1 . ASN 12 12 18805 1 . ARG 13 13 18805 1 . THR 14 14 18805 1 . THR 15 15 18805 1 . PHE 16 16 18805 1 . THR 17 17 18805 1 . SER 18 18 18805 1 . TYR 19 19 18805 1 . GLN 20 20 18805 1 . LEU 21 21 18805 1 . GLU 22 22 18805 1 . GLU 23 23 18805 1 . LEU 24 24 18805 1 . GLU 25 25 18805 1 . LYS 26 26 18805 1 . VAL 27 27 18805 1 . PHE 28 28 18805 1 . GLN 29 29 18805 1 . LYS 30 30 18805 1 . THR 31 31 18805 1 . HIS 32 32 18805 1 . TYR 33 33 18805 1 . PRO 34 34 18805 1 . ASP 35 35 18805 1 . VAL 36 36 18805 1 . TYR 37 37 18805 1 . ALA 38 38 18805 1 . ARG 39 39 18805 1 . GLU 40 40 18805 1 . GLN 41 41 18805 1 . LEU 42 42 18805 1 . ALA 43 43 18805 1 . MET 44 44 18805 1 . ARG 45 45 18805 1 . THR 46 46 18805 1 . ASP 47 47 18805 1 . LEU 48 48 18805 1 . THR 49 49 18805 1 . GLU 50 50 18805 1 . ALA 51 51 18805 1 . ARG 52 52 18805 1 . VAL 53 53 18805 1 . GLN 54 54 18805 1 . VAL 55 55 18805 1 . TRP 56 56 18805 1 . PHE 57 57 18805 1 . GLN 58 58 18805 1 . ASN 59 59 18805 1 . ARG 60 60 18805 1 . ARG 61 61 18805 1 . ALA 62 62 18805 1 . LYS 63 63 18805 1 . TRP 64 64 18805 1 . ARG 65 65 18805 1 . LYS 66 66 18805 1 . ARG 67 67 18805 1 . GLU 68 68 18805 1 . ARG 69 69 18805 1 . PHE 70 70 18805 1 . GLY 71 71 18805 1 . GLN 72 72 18805 1 . MET 73 73 18805 1 . GLN 74 74 18805 1 . GLN 75 75 18805 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 18805 _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 $HR4490C . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . ALX4 . . . . 18805 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 18805 _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 $HR4490C . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pMgK . . . . . . . . . . . . . . . pET15Nano6HT_NESG . . . . . . 18805 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_HR4490C.003 _Sample.Sf_category sample _Sample.Sf_framecode HR4490C.003 _Sample.Entry_ID 18805 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.9mM HR4490C, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HR4490C '[U-100% 13C; U-100% 15N]' . . 1 $HR4490C . . 0.871 . . mM . . . . 18805 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18805 1 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 18805 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18805 1 5 Tris-HCl 'natural abundance' . . . . . . 10 . . mM . . . . 18805 1 6 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 18805 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18805 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18805 1 stop_ save_ save_HR4490C.002 _Sample.Sf_category sample _Sample.Sf_framecode HR4490C.002 _Sample.Entry_ID 18805 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM HR4490C, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HR4490C '[5% 13C; U-100% 15N]' . . 1 $HR4490C . . 0.6 . . mM . . . . 18805 2 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18805 2 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 18805 2 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18805 2 5 Tris-HCl 'natural abundance' . . . . . . 10 . . mM . . . . 18805 2 6 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 18805 2 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18805 2 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18805 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18805 _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 pH 7.5 . pH 18805 1 pressure 1 . atm 18805 1 temperature 298 . K 18805 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18805 _Software.ID 1 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18805 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'refinement,structure solution,geometry optimization' 18805 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18805 _Software.ID 2 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18805 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'refinement,geometry optimization,structure solution' 18805 2 stop_ save_ save_AS-DP _Software.Sf_category software _Software.Sf_framecode AS-DP _Software.Entry_ID 18805 _Software.ID 3 _Software.Name AS-DP _Software.Version 1.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Huang, Tejero, Powers and Montelione' . . 18805 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis,refinement' 18805 3 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 18805 _Software.ID 4 _Software.Name AutoAssign _Software.Version 2.3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' . . 18805 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis,chemical shift assignment' 18805 4 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18805 _Software.ID 5 _Software.Name CARA _Software.Version 1.8.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 18805 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18805 5 'data analysis' 18805 5 'peak picking' 18805 5 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18805 _Software.ID 6 _Software.Name VNMRJ _Software.Version 2.2D _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18805 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18805 6 stop_ save_ save_TALOS+ _Software.Sf_category software _Software.Sf_framecode TALOS+ _Software.Entry_ID 18805 _Software.ID 7 _Software.Name TALOS+ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Cornilescu, Delaglio and Bax' . . 18805 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18805 7 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 18805 _Software.ID 8 _Software.Name PSVS _Software.Version 1.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya, Montelione' . . 18805 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 18805 8 stop_ save_ save_PROSA _Software.Sf_category software _Software.Sf_framecode PROSA _Software.Entry_ID 18805 _Software.ID 9 _Software.Name PROSA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Guntert . . 18805 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18805 9 stop_ save_ save_CSI _Software.Sf_category software _Software.Sf_framecode CSI _Software.Entry_ID 18805 _Software.ID 10 _Software.Name CSI _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Wishart and Sykes' . . 18805 10 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18805 10 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 18805 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'HCN, cold probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18805 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'HCN, cold probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 18805 _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 Varian INOVA . 600 'HCN, cold probe' . . 18805 1 2 spectrometer_2 Varian INOVA . 750 'HCN, cold probe' . . 18805 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 18805 _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 $HR4490C.003 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18805 1 2 '2D 1H-13C HSQC ali' no . . . . . . . . . . 1 $HR4490C.003 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18805 1 3 '3D HNCO' no . . . . . . . . . . 1 $HR4490C.003 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18805 1 4 '(4,3)D GFT CABCA(CO)NH' no . . . . . . . . . . 1 $HR4490C.003 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18805 1 5 '2D 1H-13C HSQC aro' no . . . . . . . . . . 1 $HR4490C.003 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18805 1 6 '(4,3)D GFT HNCABCA' no . . . . . . . . . . 1 $HR4490C.003 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18805 1 7 '3D simultaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' no . . . . . . . . . . 1 $HR4490C.003 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18805 1 8 '3D HN(CA)CO' no . . . . . . . . . . 1 $HR4490C.003 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18805 1 9 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $HR4490C.003 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18805 1 10 '3D (H)CCH-TOCSY ali' no . . . . . . . . . . 1 $HR4490C.003 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18805 1 11 '(4,3)D GFT HCCH-COSY ali' no . . . . . . . . . . 1 $HR4490C.003 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18805 1 12 '(4,3)D GFT HCCH-COSY aro' no . . . . . . . . . . 1 $HR4490C.003 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18805 1 13 '2D 15N HSQC His' no . . . . . . . . . . 1 $HR4490C.003 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18805 1 14 '2D 13C CT-HSQC' no . . . . . . . . . . 2 $HR4490C.002 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18805 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode DSS _Chem_shift_reference.Entry_ID 18805 _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 . . . . . . . . . 18805 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18805 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18805 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_HR4490C.str _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode HR4490C.str _Assigned_chem_shift_list.Entry_ID 18805 _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 $DSS _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.4 _Assigned_chem_shift_list.Chem_shift_15N_err 0.4 _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' . . . 18805 1 2 '2D 1H-13C HSQC ali' . . . 18805 1 3 '3D HNCO' . . . 18805 1 4 '(4,3)D GFT CABCA(CO)NH' . . . 18805 1 5 '2D 1H-13C HSQC aro' . . . 18805 1 6 '(4,3)D GFT HNCABCA' . . . 18805 1 8 '3D HN(CA)CO' . . . 18805 1 10 '3D (H)CCH-TOCSY ali' . . . 18805 1 11 '(4,3)D GFT HCCH-COSY ali' . . . 18805 1 12 '(4,3)D GFT HCCH-COSY aro' . . . 18805 1 13 '2D 15N HSQC His' . . . 18805 1 14 '2D 13C CT-HSQC' . . . 18805 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 16 16 PHE H H 1 9.114 0.02 . 1 . . . A 16 PHE H . 18805 1 2 . 1 1 16 16 PHE HA H 1 5.000 0.02 . 1 . . . A 16 PHE HA . 18805 1 3 . 1 1 16 16 PHE HB2 H 1 2.799 0.02 . 1 . . . A 16 PHE HB2 . 18805 1 4 . 1 1 16 16 PHE HB3 H 1 3.179 0.02 . 1 . . . A 16 PHE HB3 . 18805 1 5 . 1 1 16 16 PHE HD1 H 1 7.239 0.02 . 1 . . . A 16 PHE HD1 . 18805 1 6 . 1 1 16 16 PHE HD2 H 1 7.239 0.02 . 1 . . . A 16 PHE HD2 . 18805 1 7 . 1 1 16 16 PHE HE1 H 1 7.309 0.02 . 1 . . . A 16 PHE HE1 . 18805 1 8 . 1 1 16 16 PHE HE2 H 1 7.309 0.02 . 1 . . . A 16 PHE HE2 . 18805 1 9 . 1 1 16 16 PHE HZ H 1 7.445 0.02 . 1 . . . A 16 PHE HZ . 18805 1 10 . 1 1 16 16 PHE C C 13 176.744 0.40 . 1 . . . A 16 PHE C . 18805 1 11 . 1 1 16 16 PHE CA C 13 57.425 0.40 . 1 . . . A 16 PHE CA . 18805 1 12 . 1 1 16 16 PHE CB C 13 41.475 0.40 . 1 . . . A 16 PHE CB . 18805 1 13 . 1 1 16 16 PHE CD1 C 13 131.579 0.40 . 1 . . . A 16 PHE CD1 . 18805 1 14 . 1 1 16 16 PHE CE1 C 13 131.303 0.40 . 1 . . . A 16 PHE CE1 . 18805 1 15 . 1 1 16 16 PHE CZ C 13 129.329 0.40 . 1 . . . A 16 PHE CZ . 18805 1 16 . 1 1 17 17 THR H H 1 9.106 0.02 . 1 . . . A 17 THR H . 18805 1 17 . 1 1 17 17 THR HA H 1 4.552 0.02 . 1 . . . A 17 THR HA . 18805 1 18 . 1 1 17 17 THR HB H 1 4.828 0.02 . 1 . . . A 17 THR HB . 18805 1 19 . 1 1 17 17 THR HG21 H 1 1.345 0.02 . 1 . . . A 17 THR HG21 . 18805 1 20 . 1 1 17 17 THR HG22 H 1 1.345 0.02 . 1 . . . A 17 THR HG22 . 18805 1 21 . 1 1 17 17 THR HG23 H 1 1.345 0.02 . 1 . . . A 17 THR HG23 . 18805 1 22 . 1 1 17 17 THR C C 13 175.352 0.40 . 1 . . . A 17 THR C . 18805 1 23 . 1 1 17 17 THR CA C 13 60.392 0.40 . 1 . . . A 17 THR CA . 18805 1 24 . 1 1 17 17 THR CB C 13 71.013 0.40 . 1 . . . A 17 THR CB . 18805 1 25 . 1 1 17 17 THR CG2 C 13 21.735 0.40 . 1 . . . A 17 THR CG2 . 18805 1 26 . 1 1 17 17 THR N N 15 113.394 0.40 . 1 . . . A 17 THR N . 18805 1 27 . 1 1 18 18 SER HA H 1 4.146 0.02 . 1 . . . A 18 SER HA . 18805 1 28 . 1 1 18 18 SER HB2 H 1 4.145 0.02 . 2 . . . A 18 SER HB2 . 18805 1 29 . 1 1 18 18 SER HB3 H 1 3.985 0.02 . 2 . . . A 18 SER HB3 . 18805 1 30 . 1 1 18 18 SER C C 13 176.860 0.40 . 1 . . . A 18 SER C . 18805 1 31 . 1 1 18 18 SER CA C 13 62.173 0.40 . 1 . . . A 18 SER CA . 18805 1 32 . 1 1 18 18 SER CB C 13 62.172 0.40 . 1 . . . A 18 SER CB . 18805 1 33 . 1 1 19 19 TYR H H 1 8.145 0.02 . 1 . . . A 19 TYR H . 18805 1 34 . 1 1 19 19 TYR HA H 1 4.340 0.02 . 1 . . . A 19 TYR HA . 18805 1 35 . 1 1 19 19 TYR HB2 H 1 2.758 0.02 . 2 . . . A 19 TYR HB2 . 18805 1 36 . 1 1 19 19 TYR HB3 H 1 3.257 0.02 . 2 . . . A 19 TYR HB3 . 18805 1 37 . 1 1 19 19 TYR HD1 H 1 7.103 0.02 . 1 . . . A 19 TYR HD1 . 18805 1 38 . 1 1 19 19 TYR HD2 H 1 7.103 0.02 . 1 . . . A 19 TYR HD2 . 18805 1 39 . 1 1 19 19 TYR HE1 H 1 6.816 0.02 . 1 . . . A 19 TYR HE1 . 18805 1 40 . 1 1 19 19 TYR HE2 H 1 6.816 0.02 . 1 . . . A 19 TYR HE2 . 18805 1 41 . 1 1 19 19 TYR C C 13 176.860 0.40 . 1 . . . A 19 TYR C . 18805 1 42 . 1 1 19 19 TYR CA C 13 60.736 0.40 . 1 . . . A 19 TYR CA . 18805 1 43 . 1 1 19 19 TYR CB C 13 38.557 0.40 . 1 . . . A 19 TYR CB . 18805 1 44 . 1 1 19 19 TYR CD2 C 13 133.070 0.40 . 1 . . . A 19 TYR CD2 . 18805 1 45 . 1 1 19 19 TYR CE2 C 13 118.249 0.40 . 1 . . . A 19 TYR CE2 . 18805 1 46 . 1 1 19 19 TYR N N 15 121.561 0.40 . 1 . . . A 19 TYR N . 18805 1 47 . 1 1 20 20 GLN H H 1 7.545 0.02 . 1 . . . A 20 GLN H . 18805 1 48 . 1 1 20 20 GLN HA H 1 3.359 0.02 . 1 . . . A 20 GLN HA . 18805 1 49 . 1 1 20 20 GLN HB2 H 1 2.634 0.02 . 1 . . . A 20 GLN HB2 . 18805 1 50 . 1 1 20 20 GLN HB3 H 1 1.608 0.02 . 1 . . . A 20 GLN HB3 . 18805 1 51 . 1 1 20 20 GLN HG2 H 1 2.532 0.02 . 2 . . . A 20 GLN HG2 . 18805 1 52 . 1 1 20 20 GLN HG3 H 1 2.735 0.02 . 2 . . . A 20 GLN HG3 . 18805 1 53 . 1 1 20 20 GLN HE21 H 1 8.030 0.02 . 2 . . . A 20 GLN HE21 . 18805 1 54 . 1 1 20 20 GLN HE22 H 1 6.808 0.02 . 2 . . . A 20 GLN HE22 . 18805 1 55 . 1 1 20 20 GLN C C 13 177.344 0.40 . 1 . . . A 20 GLN C . 18805 1 56 . 1 1 20 20 GLN CA C 13 59.633 0.40 . 1 . . . A 20 GLN CA . 18805 1 57 . 1 1 20 20 GLN CB C 13 27.866 0.40 . 1 . . . A 20 GLN CB . 18805 1 58 . 1 1 20 20 GLN CG C 13 35.072 0.40 . 1 . . . A 20 GLN CG . 18805 1 59 . 1 1 20 20 GLN N N 15 116.967 0.40 . 1 . . . A 20 GLN N . 18805 1 60 . 1 1 20 20 GLN NE2 N 15 110.933 0.40 . 1 . . . A 20 GLN NE2 . 18805 1 61 . 1 1 21 21 LEU H H 1 8.116 0.02 . 1 . . . A 21 LEU H . 18805 1 62 . 1 1 21 21 LEU HA H 1 3.532 0.02 . 1 . . . A 21 LEU HA . 18805 1 63 . 1 1 21 21 LEU HB2 H 1 1.770 0.02 . 1 . . . A 21 LEU HB2 . 18805 1 64 . 1 1 21 21 LEU HB3 H 1 1.487 0.02 . 1 . . . A 21 LEU HB3 . 18805 1 65 . 1 1 21 21 LEU HG H 1 1.669 0.02 . 1 . . . A 21 LEU HG . 18805 1 66 . 1 1 21 21 LEU HD11 H 1 0.910 0.02 . 1 . . . A 21 LEU HD11 . 18805 1 67 . 1 1 21 21 LEU HD12 H 1 0.910 0.02 . 1 . . . A 21 LEU HD12 . 18805 1 68 . 1 1 21 21 LEU HD13 H 1 0.910 0.02 . 1 . . . A 21 LEU HD13 . 18805 1 69 . 1 1 21 21 LEU HD21 H 1 0.739 0.02 . 1 . . . A 21 LEU HD21 . 18805 1 70 . 1 1 21 21 LEU HD22 H 1 0.739 0.02 . 1 . . . A 21 LEU HD22 . 18805 1 71 . 1 1 21 21 LEU HD23 H 1 0.739 0.02 . 1 . . . A 21 LEU HD23 . 18805 1 72 . 1 1 21 21 LEU C C 13 178.858 0.40 . 1 . . . A 21 LEU C . 18805 1 73 . 1 1 21 21 LEU CA C 13 57.774 0.40 . 1 . . . A 21 LEU CA . 18805 1 74 . 1 1 21 21 LEU CB C 13 41.660 0.40 . 1 . . . A 21 LEU CB . 18805 1 75 . 1 1 21 21 LEU CG C 13 26.707 0.40 . 1 . . . A 21 LEU CG . 18805 1 76 . 1 1 21 21 LEU CD1 C 13 25.155 0.40 . 1 . . . A 21 LEU CD1 . 18805 1 77 . 1 1 21 21 LEU CD2 C 13 23.283 0.40 . 1 . . . A 21 LEU CD2 . 18805 1 78 . 1 1 21 21 LEU N N 15 115.751 0.40 . 1 . . . A 21 LEU N . 18805 1 79 . 1 1 22 22 GLU H H 1 8.108 0.02 . 1 . . . A 22 GLU H . 18805 1 80 . 1 1 22 22 GLU HA H 1 3.876 0.02 . 1 . . . A 22 GLU HA . 18805 1 81 . 1 1 22 22 GLU HB2 H 1 1.965 0.02 . 2 . . . A 22 GLU HB2 . 18805 1 82 . 1 1 22 22 GLU HB3 H 1 2.169 0.02 . 2 . . . A 22 GLU HB3 . 18805 1 83 . 1 1 22 22 GLU HG2 H 1 2.179 0.02 . 2 . . . A 22 GLU HG2 . 18805 1 84 . 1 1 22 22 GLU HG3 H 1 2.379 0.02 . 2 . . . A 22 GLU HG3 . 18805 1 85 . 1 1 22 22 GLU C C 13 179.617 0.40 . 1 . . . A 22 GLU C . 18805 1 86 . 1 1 22 22 GLU CA C 13 59.244 0.40 . 1 . . . A 22 GLU CA . 18805 1 87 . 1 1 22 22 GLU CB C 13 29.454 0.40 . 1 . . . A 22 GLU CB . 18805 1 88 . 1 1 22 22 GLU CG C 13 36.454 0.40 . 1 . . . A 22 GLU CG . 18805 1 89 . 1 1 22 22 GLU N N 15 118.939 0.40 . 1 . . . A 22 GLU N . 18805 1 90 . 1 1 23 23 GLU H H 1 7.631 0.02 . 1 . . . A 23 GLU H . 18805 1 91 . 1 1 23 23 GLU HA H 1 3.699 0.02 . 1 . . . A 23 GLU HA . 18805 1 92 . 1 1 23 23 GLU HB2 H 1 1.544 0.02 . 2 . . . A 23 GLU HB2 . 18805 1 93 . 1 1 23 23 GLU HB3 H 1 1.673 0.02 . 2 . . . A 23 GLU HB3 . 18805 1 94 . 1 1 23 23 GLU HG2 H 1 1.564 0.02 . 2 . . . A 23 GLU HG2 . 18805 1 95 . 1 1 23 23 GLU HG3 H 1 1.767 0.02 . 2 . . . A 23 GLU HG3 . 18805 1 96 . 1 1 23 23 GLU C C 13 179.328 0.40 . 1 . . . A 23 GLU C . 18805 1 97 . 1 1 23 23 GLU CA C 13 58.616 0.40 . 1 . . . A 23 GLU CA . 18805 1 98 . 1 1 23 23 GLU CB C 13 29.191 0.40 . 1 . . . A 23 GLU CB . 18805 1 99 . 1 1 23 23 GLU CG C 13 36.080 0.40 . 1 . . . A 23 GLU CG . 18805 1 100 . 1 1 23 23 GLU N N 15 117.643 0.40 . 1 . . . A 23 GLU N . 18805 1 101 . 1 1 24 24 LEU H H 1 7.995 0.02 . 1 . . . A 24 LEU H . 18805 1 102 . 1 1 24 24 LEU HA H 1 3.490 0.02 . 1 . . . A 24 LEU HA . 18805 1 103 . 1 1 24 24 LEU HB2 H 1 0.467 0.02 . 1 . . . A 24 LEU HB2 . 18805 1 104 . 1 1 24 24 LEU HB3 H 1 -1.161 0.02 . 1 . . . A 24 LEU HB3 . 18805 1 105 . 1 1 24 24 LEU HG H 1 1.098 0.02 . 1 . . . A 24 LEU HG . 18805 1 106 . 1 1 24 24 LEU HD11 H 1 -0.749 0.02 . 1 . . . A 24 LEU HD11 . 18805 1 107 . 1 1 24 24 LEU HD12 H 1 -0.749 0.02 . 1 . . . A 24 LEU HD12 . 18805 1 108 . 1 1 24 24 LEU HD13 H 1 -0.749 0.02 . 1 . . . A 24 LEU HD13 . 18805 1 109 . 1 1 24 24 LEU HD21 H 1 0.407 0.02 . 1 . . . A 24 LEU HD21 . 18805 1 110 . 1 1 24 24 LEU HD22 H 1 0.407 0.02 . 1 . . . A 24 LEU HD22 . 18805 1 111 . 1 1 24 24 LEU HD23 H 1 0.407 0.02 . 1 . . . A 24 LEU HD23 . 18805 1 112 . 1 1 24 24 LEU C C 13 177.731 0.40 . 1 . . . A 24 LEU C . 18805 1 113 . 1 1 24 24 LEU CA C 13 58.732 0.40 . 1 . . . A 24 LEU CA . 18805 1 114 . 1 1 24 24 LEU CB C 13 38.207 0.40 . 1 . . . A 24 LEU CB . 18805 1 115 . 1 1 24 24 LEU CG C 13 26.230 0.40 . 1 . . . A 24 LEU CG . 18805 1 116 . 1 1 24 24 LEU CD1 C 13 23.500 0.40 . 1 . . . A 24 LEU CD1 . 18805 1 117 . 1 1 24 24 LEU CD2 C 13 23.192 0.40 . 1 . . . A 24 LEU CD2 . 18805 1 118 . 1 1 24 24 LEU N N 15 122.218 0.40 . 1 . . . A 24 LEU N . 18805 1 119 . 1 1 25 25 GLU H H 1 7.833 0.02 . 1 . . . A 25 GLU H . 18805 1 120 . 1 1 25 25 GLU HA H 1 4.278 0.02 . 1 . . . A 25 GLU HA . 18805 1 121 . 1 1 25 25 GLU HB2 H 1 1.940 0.02 . 2 . . . A 25 GLU HB2 . 18805 1 122 . 1 1 25 25 GLU HB3 H 1 2.129 0.02 . 2 . . . A 25 GLU HB3 . 18805 1 123 . 1 1 25 25 GLU HG2 H 1 2.371 0.02 . 2 . . . A 25 GLU HG2 . 18805 1 124 . 1 1 25 25 GLU HG3 H 1 2.457 0.02 . 2 . . . A 25 GLU HG3 . 18805 1 125 . 1 1 25 25 GLU C C 13 179.059 0.40 . 1 . . . A 25 GLU C . 18805 1 126 . 1 1 25 25 GLU CA C 13 58.612 0.40 . 1 . . . A 25 GLU CA . 18805 1 127 . 1 1 25 25 GLU CB C 13 28.957 0.40 . 1 . . . A 25 GLU CB . 18805 1 128 . 1 1 25 25 GLU CG C 13 34.525 0.40 . 1 . . . A 25 GLU CG . 18805 1 129 . 1 1 25 25 GLU N N 15 118.406 0.40 . 1 . . . A 25 GLU N . 18805 1 130 . 1 1 26 26 LYS H H 1 7.795 0.02 . 1 . . . A 26 LYS H . 18805 1 131 . 1 1 26 26 LYS HA H 1 3.978 0.02 . 1 . . . A 26 LYS HA . 18805 1 132 . 1 1 26 26 LYS HB2 H 1 1.816 0.02 . 2 . . . A 26 LYS HB2 . 18805 1 133 . 1 1 26 26 LYS HB3 H 1 1.903 0.02 . 2 . . . A 26 LYS HB3 . 18805 1 134 . 1 1 26 26 LYS HG2 H 1 1.429 0.02 . 2 . . . A 26 LYS HG2 . 18805 1 135 . 1 1 26 26 LYS HG3 H 1 1.671 0.02 . 2 . . . A 26 LYS HG3 . 18805 1 136 . 1 1 26 26 LYS HD2 H 1 1.617 0.02 . 2 . . . A 26 LYS HD2 . 18805 1 137 . 1 1 26 26 LYS HD3 H 1 1.672 0.02 . 2 . . . A 26 LYS HD3 . 18805 1 138 . 1 1 26 26 LYS HE2 H 1 2.851 0.02 . 1 . . . A 26 LYS HE2 . 18805 1 139 . 1 1 26 26 LYS HE3 H 1 2.851 0.02 . 1 . . . A 26 LYS HE3 . 18805 1 140 . 1 1 26 26 LYS C C 13 180.388 0.40 . 1 . . . A 26 LYS C . 18805 1 141 . 1 1 26 26 LYS CA C 13 59.919 0.40 . 1 . . . A 26 LYS CA . 18805 1 142 . 1 1 26 26 LYS CB C 13 32.821 0.40 . 1 . . . A 26 LYS CB . 18805 1 143 . 1 1 26 26 LYS CG C 13 25.853 0.40 . 1 . . . A 26 LYS CG . 18805 1 144 . 1 1 26 26 LYS CD C 13 29.755 0.40 . 1 . . . A 26 LYS CD . 18805 1 145 . 1 1 26 26 LYS CE C 13 41.940 0.40 . 1 . . . A 26 LYS CE . 18805 1 146 . 1 1 26 26 LYS N N 15 118.033 0.40 . 1 . . . A 26 LYS N . 18805 1 147 . 1 1 27 27 VAL H H 1 7.316 0.02 . 1 . . . A 27 VAL H . 18805 1 148 . 1 1 27 27 VAL HA H 1 3.853 0.02 . 1 . . . A 27 VAL HA . 18805 1 149 . 1 1 27 27 VAL HB H 1 2.384 0.02 . 1 . . . A 27 VAL HB . 18805 1 150 . 1 1 27 27 VAL HG11 H 1 1.017 0.02 . 1 . . . A 27 VAL HG11 . 18805 1 151 . 1 1 27 27 VAL HG12 H 1 1.017 0.02 . 1 . . . A 27 VAL HG12 . 18805 1 152 . 1 1 27 27 VAL HG13 H 1 1.017 0.02 . 1 . . . A 27 VAL HG13 . 18805 1 153 . 1 1 27 27 VAL HG21 H 1 1.132 0.02 . 1 . . . A 27 VAL HG21 . 18805 1 154 . 1 1 27 27 VAL HG22 H 1 1.132 0.02 . 1 . . . A 27 VAL HG22 . 18805 1 155 . 1 1 27 27 VAL HG23 H 1 1.132 0.02 . 1 . . . A 27 VAL HG23 . 18805 1 156 . 1 1 27 27 VAL C C 13 177.057 0.40 . 1 . . . A 27 VAL C . 18805 1 157 . 1 1 27 27 VAL CA C 13 66.944 0.40 . 1 . . . A 27 VAL CA . 18805 1 158 . 1 1 27 27 VAL CB C 13 31.034 0.40 . 1 . . . A 27 VAL CB . 18805 1 159 . 1 1 27 27 VAL CG1 C 13 21.608 0.40 . 1 . . . A 27 VAL CG1 . 18805 1 160 . 1 1 27 27 VAL CG2 C 13 23.956 0.40 . 1 . . . A 27 VAL CG2 . 18805 1 161 . 1 1 27 27 VAL N N 15 118.207 0.40 . 1 . . . A 27 VAL N . 18805 1 162 . 1 1 28 28 PHE H H 1 8.540 0.02 . 1 . . . A 28 PHE H . 18805 1 163 . 1 1 28 28 PHE HA H 1 4.744 0.02 . 1 . . . A 28 PHE HA . 18805 1 164 . 1 1 28 28 PHE HB2 H 1 3.143 0.02 . 1 . . . A 28 PHE HB2 . 18805 1 165 . 1 1 28 28 PHE HB3 H 1 3.222 0.02 . 1 . . . A 28 PHE HB3 . 18805 1 166 . 1 1 28 28 PHE HD1 H 1 7.114 0.02 . 1 . . . A 28 PHE HD1 . 18805 1 167 . 1 1 28 28 PHE HD2 H 1 7.114 0.02 . 1 . . . A 28 PHE HD2 . 18805 1 168 . 1 1 28 28 PHE HE1 H 1 6.650 0.02 . 1 . . . A 28 PHE HE1 . 18805 1 169 . 1 1 28 28 PHE HE2 H 1 6.650 0.02 . 1 . . . A 28 PHE HE2 . 18805 1 170 . 1 1 28 28 PHE HZ H 1 5.845 0.02 . 1 . . . A 28 PHE HZ . 18805 1 171 . 1 1 28 28 PHE C C 13 175.721 0.40 . 1 . . . A 28 PHE C . 18805 1 172 . 1 1 28 28 PHE CA C 13 61.452 0.40 . 1 . . . A 28 PHE CA . 18805 1 173 . 1 1 28 28 PHE CB C 13 38.872 0.40 . 1 . . . A 28 PHE CB . 18805 1 174 . 1 1 28 28 PHE CD1 C 13 131.692 0.40 . 1 . . . A 28 PHE CD1 . 18805 1 175 . 1 1 28 28 PHE CE1 C 13 130.234 0.40 . 1 . . . A 28 PHE CE1 . 18805 1 176 . 1 1 28 28 PHE CZ C 13 127.831 0.40 . 1 . . . A 28 PHE CZ . 18805 1 177 . 1 1 28 28 PHE N N 15 122.791 0.40 . 1 . . . A 28 PHE N . 18805 1 178 . 1 1 29 29 GLN H H 1 8.129 0.02 . 1 . . . A 29 GLN H . 18805 1 179 . 1 1 29 29 GLN HA H 1 3.843 0.02 . 1 . . . A 29 GLN HA . 18805 1 180 . 1 1 29 29 GLN HB2 H 1 2.078 0.02 . 2 . . . A 29 GLN HB2 . 18805 1 181 . 1 1 29 29 GLN HB3 H 1 2.226 0.02 . 2 . . . A 29 GLN HB3 . 18805 1 182 . 1 1 29 29 GLN HG2 H 1 2.674 0.02 . 1 . . . A 29 GLN HG2 . 18805 1 183 . 1 1 29 29 GLN HG3 H 1 2.674 0.02 . 1 . . . A 29 GLN HG3 . 18805 1 184 . 1 1 29 29 GLN HE21 H 1 7.937 0.02 . 1 . . . A 29 GLN HE21 . 18805 1 185 . 1 1 29 29 GLN HE22 H 1 6.966 0.02 . 1 . . . A 29 GLN HE22 . 18805 1 186 . 1 1 29 29 GLN C C 13 177.467 0.40 . 1 . . . A 29 GLN C . 18805 1 187 . 1 1 29 29 GLN CA C 13 57.595 0.40 . 1 . . . A 29 GLN CA . 18805 1 188 . 1 1 29 29 GLN CB C 13 28.204 0.40 . 1 . . . A 29 GLN CB . 18805 1 189 . 1 1 29 29 GLN CG C 13 34.013 0.40 . 1 . . . A 29 GLN CG . 18805 1 190 . 1 1 29 29 GLN N N 15 112.048 0.40 . 1 . . . A 29 GLN N . 18805 1 191 . 1 1 29 29 GLN NE2 N 15 113.281 0.40 . 1 . . . A 29 GLN NE2 . 18805 1 192 . 1 1 30 30 LYS H H 1 7.599 0.02 . 1 . . . A 30 LYS H . 18805 1 193 . 1 1 30 30 LYS HA H 1 4.260 0.02 . 1 . . . A 30 LYS HA . 18805 1 194 . 1 1 30 30 LYS HB2 H 1 1.948 0.02 . 2 . . . A 30 LYS HB2 . 18805 1 195 . 1 1 30 30 LYS HB3 H 1 2.025 0.02 . 2 . . . A 30 LYS HB3 . 18805 1 196 . 1 1 30 30 LYS HG2 H 1 1.450 0.02 . 2 . . . A 30 LYS HG2 . 18805 1 197 . 1 1 30 30 LYS HG3 H 1 1.596 0.02 . 2 . . . A 30 LYS HG3 . 18805 1 198 . 1 1 30 30 LYS HD2 H 1 1.675 0.02 . 1 . . . A 30 LYS HD2 . 18805 1 199 . 1 1 30 30 LYS HD3 H 1 1.675 0.02 . 1 . . . A 30 LYS HD3 . 18805 1 200 . 1 1 30 30 LYS HE2 H 1 2.999 0.02 . 1 . . . A 30 LYS HE2 . 18805 1 201 . 1 1 30 30 LYS HE3 H 1 2.999 0.02 . 1 . . . A 30 LYS HE3 . 18805 1 202 . 1 1 30 30 LYS C C 13 176.920 0.40 . 1 . . . A 30 LYS C . 18805 1 203 . 1 1 30 30 LYS CA C 13 57.449 0.40 . 1 . . . A 30 LYS CA . 18805 1 204 . 1 1 30 30 LYS CB C 13 33.450 0.40 . 1 . . . A 30 LYS CB . 18805 1 205 . 1 1 30 30 LYS CG C 13 24.832 0.40 . 1 . . . A 30 LYS CG . 18805 1 206 . 1 1 30 30 LYS CD C 13 29.050 0.40 . 1 . . . A 30 LYS CD . 18805 1 207 . 1 1 30 30 LYS CE C 13 42.105 0.40 . 1 . . . A 30 LYS CE . 18805 1 208 . 1 1 30 30 LYS N N 15 118.854 0.40 . 1 . . . A 30 LYS N . 18805 1 209 . 1 1 31 31 THR H H 1 8.840 0.02 . 1 . . . A 31 THR H . 18805 1 210 . 1 1 31 31 THR HA H 1 4.279 0.02 . 1 . . . A 31 THR HA . 18805 1 211 . 1 1 31 31 THR HB H 1 4.091 0.02 . 1 . . . A 31 THR HB . 18805 1 212 . 1 1 31 31 THR HG21 H 1 0.952 0.02 . 1 . . . A 31 THR HG21 . 18805 1 213 . 1 1 31 31 THR HG22 H 1 0.952 0.02 . 1 . . . A 31 THR HG22 . 18805 1 214 . 1 1 31 31 THR HG23 H 1 0.952 0.02 . 1 . . . A 31 THR HG23 . 18805 1 215 . 1 1 31 31 THR C C 13 171.092 0.40 . 1 . . . A 31 THR C . 18805 1 216 . 1 1 31 31 THR CA C 13 59.113 0.40 . 1 . . . A 31 THR CA . 18805 1 217 . 1 1 31 31 THR CB C 13 69.375 0.40 . 1 . . . A 31 THR CB . 18805 1 218 . 1 1 31 31 THR CG2 C 13 19.057 0.40 . 1 . . . A 31 THR CG2 . 18805 1 219 . 1 1 31 31 THR N N 15 115.210 0.40 . 1 . . . A 31 THR N . 18805 1 220 . 1 1 32 32 HIS H H 1 8.342 0.02 . 1 . . . A 32 HIS H . 18805 1 221 . 1 1 32 32 HIS HA H 1 4.343 0.02 . 1 . . . A 32 HIS HA . 18805 1 222 . 1 1 32 32 HIS HB2 H 1 2.382 0.02 . 2 . . . A 32 HIS HB2 . 18805 1 223 . 1 1 32 32 HIS HB3 H 1 2.651 0.02 . 2 . . . A 32 HIS HB3 . 18805 1 224 . 1 1 32 32 HIS HD2 H 1 5.884 0.02 . 1 . . . A 32 HIS HD2 . 18805 1 225 . 1 1 32 32 HIS HE1 H 1 5.822 0.02 . 1 . . . A 32 HIS HE1 . 18805 1 226 . 1 1 32 32 HIS C C 13 174.598 0.40 . 1 . . . A 32 HIS C . 18805 1 227 . 1 1 32 32 HIS CA C 13 55.323 0.40 . 1 . . . A 32 HIS CA . 18805 1 228 . 1 1 32 32 HIS CB C 13 30.975 0.40 . 1 . . . A 32 HIS CB . 18805 1 229 . 1 1 32 32 HIS CD2 C 13 117.685 0.40 . 1 . . . A 32 HIS CD2 . 18805 1 230 . 1 1 32 32 HIS CE1 C 13 135.723 0.40 . 1 . . . A 32 HIS CE1 . 18805 1 231 . 1 1 32 32 HIS N N 15 123.048 0.40 . 1 . . . A 32 HIS N . 18805 1 232 . 1 1 33 33 TYR H H 1 8.109 0.02 . 1 . . . A 33 TYR H . 18805 1 233 . 1 1 33 33 TYR HA H 1 4.703 0.02 . 1 . . . A 33 TYR HA . 18805 1 234 . 1 1 33 33 TYR HB2 H 1 2.562 0.02 . 2 . . . A 33 TYR HB2 . 18805 1 235 . 1 1 33 33 TYR HB3 H 1 2.975 0.02 . 2 . . . A 33 TYR HB3 . 18805 1 236 . 1 1 33 33 TYR HD1 H 1 7.057 0.02 . 1 . . . A 33 TYR HD1 . 18805 1 237 . 1 1 33 33 TYR HD2 H 1 7.057 0.02 . 1 . . . A 33 TYR HD2 . 18805 1 238 . 1 1 33 33 TYR HE1 H 1 6.819 0.02 . 1 . . . A 33 TYR HE1 . 18805 1 239 . 1 1 33 33 TYR HE2 H 1 6.819 0.02 . 1 . . . A 33 TYR HE2 . 18805 1 240 . 1 1 33 33 TYR C C 13 172.558 0.40 . 1 . . . A 33 TYR C . 18805 1 241 . 1 1 33 33 TYR CA C 13 55.146 0.40 . 1 . . . A 33 TYR CA . 18805 1 242 . 1 1 33 33 TYR CB C 13 38.868 0.40 . 1 . . . A 33 TYR CB . 18805 1 243 . 1 1 33 33 TYR CD2 C 13 133.544 0.40 . 1 . . . A 33 TYR CD2 . 18805 1 244 . 1 1 33 33 TYR CE2 C 13 117.938 0.40 . 1 . . . A 33 TYR CE2 . 18805 1 245 . 1 1 33 33 TYR N N 15 114.650 0.40 . 1 . . . A 33 TYR N . 18805 1 246 . 1 1 34 34 PRO HA H 1 4.273 0.02 . 1 . . . A 34 PRO HA . 18805 1 247 . 1 1 34 34 PRO HB2 H 1 1.515 0.02 . 1 . . . A 34 PRO HB2 . 18805 1 248 . 1 1 34 34 PRO HB3 H 1 1.515 0.02 . 1 . . . A 34 PRO HB3 . 18805 1 249 . 1 1 34 34 PRO HG2 H 1 0.134 0.02 . 2 . . . A 34 PRO HG2 . 18805 1 250 . 1 1 34 34 PRO HG3 H 1 1.042 0.02 . 2 . . . A 34 PRO HG3 . 18805 1 251 . 1 1 34 34 PRO HD2 H 1 2.920 0.02 . 2 . . . A 34 PRO HD2 . 18805 1 252 . 1 1 34 34 PRO HD3 H 1 3.097 0.02 . 2 . . . A 34 PRO HD3 . 18805 1 253 . 1 1 34 34 PRO C C 13 177.097 0.40 . 1 . . . A 34 PRO C . 18805 1 254 . 1 1 34 34 PRO CA C 13 62.413 0.40 . 1 . . . A 34 PRO CA . 18805 1 255 . 1 1 34 34 PRO CB C 13 30.790 0.40 . 1 . . . A 34 PRO CB . 18805 1 256 . 1 1 34 34 PRO CG C 13 25.621 0.40 . 1 . . . A 34 PRO CG . 18805 1 257 . 1 1 34 34 PRO CD C 13 50.603 0.40 . 1 . . . A 34 PRO CD . 18805 1 258 . 1 1 35 35 ASP H H 1 8.547 0.02 . 1 . . . A 35 ASP H . 18805 1 259 . 1 1 35 35 ASP HA H 1 4.447 0.02 . 1 . . . A 35 ASP HA . 18805 1 260 . 1 1 35 35 ASP HB2 H 1 2.822 0.02 . 2 . . . A 35 ASP HB2 . 18805 1 261 . 1 1 35 35 ASP HB3 H 1 3.233 0.02 . 2 . . . A 35 ASP HB3 . 18805 1 262 . 1 1 35 35 ASP C C 13 175.603 0.40 . 1 . . . A 35 ASP C . 18805 1 263 . 1 1 35 35 ASP CA C 13 52.685 0.40 . 1 . . . A 35 ASP CA . 18805 1 264 . 1 1 35 35 ASP CB C 13 40.952 0.40 . 1 . . . A 35 ASP CB . 18805 1 265 . 1 1 35 35 ASP N N 15 124.197 0.40 . 1 . . . A 35 ASP N . 18805 1 266 . 1 1 36 36 VAL H H 1 8.281 0.02 . 1 . . . A 36 VAL H . 18805 1 267 . 1 1 36 36 VAL HA H 1 3.473 0.02 . 1 . . . A 36 VAL HA . 18805 1 268 . 1 1 36 36 VAL HB H 1 1.951 0.02 . 1 . . . A 36 VAL HB . 18805 1 269 . 1 1 36 36 VAL HG11 H 1 0.685 0.02 . 1 . . . A 36 VAL HG11 . 18805 1 270 . 1 1 36 36 VAL HG12 H 1 0.685 0.02 . 1 . . . A 36 VAL HG12 . 18805 1 271 . 1 1 36 36 VAL HG13 H 1 0.685 0.02 . 1 . . . A 36 VAL HG13 . 18805 1 272 . 1 1 36 36 VAL HG21 H 1 0.916 0.02 . 1 . . . A 36 VAL HG21 . 18805 1 273 . 1 1 36 36 VAL HG22 H 1 0.916 0.02 . 1 . . . A 36 VAL HG22 . 18805 1 274 . 1 1 36 36 VAL HG23 H 1 0.916 0.02 . 1 . . . A 36 VAL HG23 . 18805 1 275 . 1 1 36 36 VAL C C 13 176.268 0.40 . 1 . . . A 36 VAL C . 18805 1 276 . 1 1 36 36 VAL CA C 13 66.404 0.40 . 1 . . . A 36 VAL CA . 18805 1 277 . 1 1 36 36 VAL CB C 13 31.419 0.40 . 1 . . . A 36 VAL CB . 18805 1 278 . 1 1 36 36 VAL CG1 C 13 19.421 0.40 . 1 . . . A 36 VAL CG1 . 18805 1 279 . 1 1 36 36 VAL CG2 C 13 21.858 0.40 . 1 . . . A 36 VAL CG2 . 18805 1 280 . 1 1 36 36 VAL N N 15 118.006 0.40 . 1 . . . A 36 VAL N . 18805 1 281 . 1 1 37 37 TYR H H 1 7.423 0.02 . 1 . . . A 37 TYR H . 18805 1 282 . 1 1 37 37 TYR HA H 1 4.305 0.02 . 1 . . . A 37 TYR HA . 18805 1 283 . 1 1 37 37 TYR HB2 H 1 3.086 0.02 . 1 . . . A 37 TYR HB2 . 18805 1 284 . 1 1 37 37 TYR HB3 H 1 3.086 0.02 . 1 . . . A 37 TYR HB3 . 18805 1 285 . 1 1 37 37 TYR HD1 H 1 7.200 0.02 . 1 . . . A 37 TYR HD1 . 18805 1 286 . 1 1 37 37 TYR HD2 H 1 7.200 0.02 . 1 . . . A 37 TYR HD2 . 18805 1 287 . 1 1 37 37 TYR HE1 H 1 6.817 0.02 . 1 . . . A 37 TYR HE1 . 18805 1 288 . 1 1 37 37 TYR HE2 H 1 6.817 0.02 . 1 . . . A 37 TYR HE2 . 18805 1 289 . 1 1 37 37 TYR C C 13 178.136 0.40 . 1 . . . A 37 TYR C . 18805 1 290 . 1 1 37 37 TYR CA C 13 60.808 0.40 . 1 . . . A 37 TYR CA . 18805 1 291 . 1 1 37 37 TYR CB C 13 37.392 0.40 . 1 . . . A 37 TYR CB . 18805 1 292 . 1 1 37 37 TYR CD2 C 13 133.141 0.40 . 1 . . . A 37 TYR CD2 . 18805 1 293 . 1 1 37 37 TYR CE2 C 13 118.265 0.40 . 1 . . . A 37 TYR CE2 . 18805 1 294 . 1 1 37 37 TYR N N 15 121.225 0.40 . 1 . . . A 37 TYR N . 18805 1 295 . 1 1 38 38 ALA H H 1 8.376 0.02 . 1 . . . A 38 ALA H . 18805 1 296 . 1 1 38 38 ALA HA H 1 4.071 0.02 . 1 . . . A 38 ALA HA . 18805 1 297 . 1 1 38 38 ALA HB1 H 1 1.454 0.02 . 1 . . . A 38 ALA HB1 . 18805 1 298 . 1 1 38 38 ALA HB2 H 1 1.454 0.02 . 1 . . . A 38 ALA HB2 . 18805 1 299 . 1 1 38 38 ALA HB3 H 1 1.454 0.02 . 1 . . . A 38 ALA HB3 . 18805 1 300 . 1 1 38 38 ALA C C 13 182.258 0.40 . 1 . . . A 38 ALA C . 18805 1 301 . 1 1 38 38 ALA CA C 13 54.885 0.40 . 1 . . . A 38 ALA CA . 18805 1 302 . 1 1 38 38 ALA CB C 13 18.336 0.40 . 1 . . . A 38 ALA CB . 18805 1 303 . 1 1 38 38 ALA N N 15 122.550 0.40 . 1 . . . A 38 ALA N . 18805 1 304 . 1 1 39 39 ARG H H 1 8.699 0.02 . 1 . . . A 39 ARG H . 18805 1 305 . 1 1 39 39 ARG HA H 1 3.834 0.02 . 1 . . . A 39 ARG HA . 18805 1 306 . 1 1 39 39 ARG HB2 H 1 2.218 0.02 . 1 . . . A 39 ARG HB2 . 18805 1 307 . 1 1 39 39 ARG HB3 H 1 1.614 0.02 . 1 . . . A 39 ARG HB3 . 18805 1 308 . 1 1 39 39 ARG HG2 H 1 1.998 0.02 . 2 . . . A 39 ARG HG2 . 18805 1 309 . 1 1 39 39 ARG HG3 H 1 0.686 0.02 . 2 . . . A 39 ARG HG3 . 18805 1 310 . 1 1 39 39 ARG HD2 H 1 2.826 0.02 . 2 . . . A 39 ARG HD2 . 18805 1 311 . 1 1 39 39 ARG HD3 H 1 3.256 0.02 . 2 . . . A 39 ARG HD3 . 18805 1 312 . 1 1 39 39 ARG C C 13 178.142 0.40 . 1 . . . A 39 ARG C . 18805 1 313 . 1 1 39 39 ARG CA C 13 60.991 0.40 . 1 . . . A 39 ARG CA . 18805 1 314 . 1 1 39 39 ARG CB C 13 31.335 0.40 . 1 . . . A 39 ARG CB . 18805 1 315 . 1 1 39 39 ARG CG C 13 29.266 0.40 . 1 . . . A 39 ARG CG . 18805 1 316 . 1 1 39 39 ARG CD C 13 43.873 0.40 . 1 . . . A 39 ARG CD . 18805 1 317 . 1 1 39 39 ARG N N 15 117.400 0.40 . 1 . . . A 39 ARG N . 18805 1 318 . 1 1 40 40 GLU H H 1 8.672 0.02 . 1 . . . A 40 GLU H . 18805 1 319 . 1 1 40 40 GLU HA H 1 3.943 0.02 . 1 . . . A 40 GLU HA . 18805 1 320 . 1 1 40 40 GLU HB2 H 1 2.057 0.02 . 2 . . . A 40 GLU HB2 . 18805 1 321 . 1 1 40 40 GLU HB3 H 1 2.270 0.02 . 2 . . . A 40 GLU HB3 . 18805 1 322 . 1 1 40 40 GLU HG2 H 1 2.194 0.02 . 2 . . . A 40 GLU HG2 . 18805 1 323 . 1 1 40 40 GLU HG3 H 1 2.500 0.02 . 2 . . . A 40 GLU HG3 . 18805 1 324 . 1 1 40 40 GLU C C 13 179.598 0.40 . 1 . . . A 40 GLU C . 18805 1 325 . 1 1 40 40 GLU CA C 13 59.805 0.40 . 1 . . . A 40 GLU CA . 18805 1 326 . 1 1 40 40 GLU CB C 13 29.508 0.40 . 1 . . . A 40 GLU CB . 18805 1 327 . 1 1 40 40 GLU CG C 13 36.544 0.40 . 1 . . . A 40 GLU CG . 18805 1 328 . 1 1 40 40 GLU N N 15 121.231 0.40 . 1 . . . A 40 GLU N . 18805 1 329 . 1 1 41 41 GLN H H 1 8.264 0.02 . 1 . . . A 41 GLN H . 18805 1 330 . 1 1 41 41 GLN HA H 1 3.958 0.02 . 1 . . . A 41 GLN HA . 18805 1 331 . 1 1 41 41 GLN HB2 H 1 2.039 0.02 . 2 . . . A 41 GLN HB2 . 18805 1 332 . 1 1 41 41 GLN HB3 H 1 2.010 0.02 . 2 . . . A 41 GLN HB3 . 18805 1 333 . 1 1 41 41 GLN HG2 H 1 2.197 0.02 . 2 . . . A 41 GLN HG2 . 18805 1 334 . 1 1 41 41 GLN HG3 H 1 2.129 0.02 . 2 . . . A 41 GLN HG3 . 18805 1 335 . 1 1 41 41 GLN HE21 H 1 7.255 0.02 . 2 . . . A 41 GLN HE21 . 18805 1 336 . 1 1 41 41 GLN HE22 H 1 6.856 0.02 . 2 . . . A 41 GLN HE22 . 18805 1 337 . 1 1 41 41 GLN C C 13 178.675 0.40 . 1 . . . A 41 GLN C . 18805 1 338 . 1 1 41 41 GLN CA C 13 58.594 0.40 . 1 . . . A 41 GLN CA . 18805 1 339 . 1 1 41 41 GLN CB C 13 28.396 0.40 . 1 . . . A 41 GLN CB . 18805 1 340 . 1 1 41 41 GLN CG C 13 33.884 0.40 . 1 . . . A 41 GLN CG . 18805 1 341 . 1 1 41 41 GLN N N 15 118.662 0.40 . 1 . . . A 41 GLN N . 18805 1 342 . 1 1 41 41 GLN NE2 N 15 113.895 0.40 . 1 . . . A 41 GLN NE2 . 18805 1 343 . 1 1 42 42 LEU H H 1 7.909 0.02 . 1 . . . A 42 LEU H . 18805 1 344 . 1 1 42 42 LEU HA H 1 4.009 0.02 . 1 . . . A 42 LEU HA . 18805 1 345 . 1 1 42 42 LEU HB2 H 1 1.855 0.02 . 1 . . . A 42 LEU HB2 . 18805 1 346 . 1 1 42 42 LEU HB3 H 1 1.813 0.02 . 1 . . . A 42 LEU HB3 . 18805 1 347 . 1 1 42 42 LEU HG H 1 1.540 0.02 . 1 . . . A 42 LEU HG . 18805 1 348 . 1 1 42 42 LEU HD11 H 1 0.900 0.02 . 1 . . . A 42 LEU HD11 . 18805 1 349 . 1 1 42 42 LEU HD12 H 1 0.900 0.02 . 1 . . . A 42 LEU HD12 . 18805 1 350 . 1 1 42 42 LEU HD13 H 1 0.900 0.02 . 1 . . . A 42 LEU HD13 . 18805 1 351 . 1 1 42 42 LEU HD21 H 1 0.996 0.02 . 1 . . . A 42 LEU HD21 . 18805 1 352 . 1 1 42 42 LEU HD22 H 1 0.996 0.02 . 1 . . . A 42 LEU HD22 . 18805 1 353 . 1 1 42 42 LEU HD23 H 1 0.996 0.02 . 1 . . . A 42 LEU HD23 . 18805 1 354 . 1 1 42 42 LEU C C 13 179.727 0.40 . 1 . . . A 42 LEU C . 18805 1 355 . 1 1 42 42 LEU CA C 13 57.600 0.40 . 1 . . . A 42 LEU CA . 18805 1 356 . 1 1 42 42 LEU CB C 13 42.752 0.40 . 1 . . . A 42 LEU CB . 18805 1 357 . 1 1 42 42 LEU CG C 13 27.254 0.40 . 1 . . . A 42 LEU CG . 18805 1 358 . 1 1 42 42 LEU CD1 C 13 24.017 0.40 . 1 . . . A 42 LEU CD1 . 18805 1 359 . 1 1 42 42 LEU CD2 C 13 26.240 0.40 . 1 . . . A 42 LEU CD2 . 18805 1 360 . 1 1 42 42 LEU N N 15 121.044 0.40 . 1 . . . A 42 LEU N . 18805 1 361 . 1 1 43 43 ALA H H 1 8.647 0.02 . 1 . . . A 43 ALA H . 18805 1 362 . 1 1 43 43 ALA HA H 1 3.697 0.02 . 1 . . . A 43 ALA HA . 18805 1 363 . 1 1 43 43 ALA HB1 H 1 1.388 0.02 . 1 . . . A 43 ALA HB1 . 18805 1 364 . 1 1 43 43 ALA HB2 H 1 1.388 0.02 . 1 . . . A 43 ALA HB2 . 18805 1 365 . 1 1 43 43 ALA HB3 H 1 1.388 0.02 . 1 . . . A 43 ALA HB3 . 18805 1 366 . 1 1 43 43 ALA C C 13 179.056 0.40 . 1 . . . A 43 ALA C . 18805 1 367 . 1 1 43 43 ALA CA C 13 55.561 0.40 . 1 . . . A 43 ALA CA . 18805 1 368 . 1 1 43 43 ALA CB C 13 17.186 0.40 . 1 . . . A 43 ALA CB . 18805 1 369 . 1 1 43 43 ALA N N 15 124.342 0.40 . 1 . . . A 43 ALA N . 18805 1 370 . 1 1 44 44 MET H H 1 7.926 0.02 . 1 . . . A 44 MET H . 18805 1 371 . 1 1 44 44 MET HA H 1 4.262 0.02 . 1 . . . A 44 MET HA . 18805 1 372 . 1 1 44 44 MET HB2 H 1 2.226 0.02 . 1 . . . A 44 MET HB2 . 18805 1 373 . 1 1 44 44 MET HB3 H 1 2.226 0.02 . 1 . . . A 44 MET HB3 . 18805 1 374 . 1 1 44 44 MET HG2 H 1 2.768 0.02 . 2 . . . A 44 MET HG2 . 18805 1 375 . 1 1 44 44 MET HG3 H 1 2.632 0.02 . 2 . . . A 44 MET HG3 . 18805 1 376 . 1 1 44 44 MET HE1 H 1 2.108 0.02 . 1 . . . A 44 MET HE1 . 18805 1 377 . 1 1 44 44 MET HE2 H 1 2.108 0.02 . 1 . . . A 44 MET HE2 . 18805 1 378 . 1 1 44 44 MET HE3 H 1 2.108 0.02 . 1 . . . A 44 MET HE3 . 18805 1 379 . 1 1 44 44 MET C C 13 179.154 0.40 . 1 . . . A 44 MET C . 18805 1 380 . 1 1 44 44 MET CA C 13 58.569 0.40 . 1 . . . A 44 MET CA . 18805 1 381 . 1 1 44 44 MET CB C 13 32.138 0.40 . 1 . . . A 44 MET CB . 18805 1 382 . 1 1 44 44 MET CG C 13 31.903 0.40 . 1 . . . A 44 MET CG . 18805 1 383 . 1 1 44 44 MET CE C 13 16.930 0.40 . 1 . . . A 44 MET CE . 18805 1 384 . 1 1 44 44 MET N N 15 115.878 0.40 . 1 . . . A 44 MET N . 18805 1 385 . 1 1 45 45 ARG H H 1 7.903 0.02 . 1 . . . A 45 ARG H . 18805 1 386 . 1 1 45 45 ARG HA H 1 4.402 0.02 . 1 . . . A 45 ARG HA . 18805 1 387 . 1 1 45 45 ARG HB2 H 1 2.039 0.02 . 2 . . . A 45 ARG HB2 . 18805 1 388 . 1 1 45 45 ARG HB3 H 1 1.914 0.02 . 2 . . . A 45 ARG HB3 . 18805 1 389 . 1 1 45 45 ARG HG2 H 1 1.802 0.02 . 1 . . . A 45 ARG HG2 . 18805 1 390 . 1 1 45 45 ARG HG3 H 1 1.802 0.02 . 1 . . . A 45 ARG HG3 . 18805 1 391 . 1 1 45 45 ARG HD2 H 1 3.226 0.02 . 1 . . . A 45 ARG HD2 . 18805 1 392 . 1 1 45 45 ARG HD3 H 1 3.226 0.02 . 1 . . . A 45 ARG HD3 . 18805 1 393 . 1 1 45 45 ARG C C 13 177.591 0.40 . 1 . . . A 45 ARG C . 18805 1 394 . 1 1 45 45 ARG CA C 13 58.315 0.40 . 1 . . . A 45 ARG CA . 18805 1 395 . 1 1 45 45 ARG CB C 13 30.909 0.40 . 1 . . . A 45 ARG CB . 18805 1 396 . 1 1 45 45 ARG CG C 13 27.849 0.40 . 1 . . . A 45 ARG CG . 18805 1 397 . 1 1 45 45 ARG CD C 13 43.483 0.40 . 1 . . . A 45 ARG CD . 18805 1 398 . 1 1 45 45 ARG N N 15 116.503 0.40 . 1 . . . A 45 ARG N . 18805 1 399 . 1 1 46 46 THR H H 1 7.662 0.02 . 1 . . . A 46 THR H . 18805 1 400 . 1 1 46 46 THR HA H 1 4.501 0.02 . 1 . . . A 46 THR HA . 18805 1 401 . 1 1 46 46 THR HB H 1 4.306 0.02 . 1 . . . A 46 THR HB . 18805 1 402 . 1 1 46 46 THR HG1 H 1 4.146 0.02 . 1 . . . A 46 THR HG1 . 18805 1 403 . 1 1 46 46 THR HG21 H 1 1.017 0.02 . 1 . . . A 46 THR HG21 . 18805 1 404 . 1 1 46 46 THR HG22 H 1 1.017 0.02 . 1 . . . A 46 THR HG22 . 18805 1 405 . 1 1 46 46 THR HG23 H 1 1.017 0.02 . 1 . . . A 46 THR HG23 . 18805 1 406 . 1 1 46 46 THR C C 13 174.417 0.40 . 1 . . . A 46 THR C . 18805 1 407 . 1 1 46 46 THR CA C 13 61.808 0.40 . 1 . . . A 46 THR CA . 18805 1 408 . 1 1 46 46 THR CB C 13 70.714 0.40 . 1 . . . A 46 THR CB . 18805 1 409 . 1 1 46 46 THR CG2 C 13 22.737 0.40 . 1 . . . A 46 THR CG2 . 18805 1 410 . 1 1 46 46 THR N N 15 105.711 0.40 . 1 . . . A 46 THR N . 18805 1 411 . 1 1 47 47 ASP H H 1 7.922 0.02 . 1 . . . A 47 ASP H . 18805 1 412 . 1 1 47 47 ASP HA H 1 4.472 0.02 . 1 . . . A 47 ASP HA . 18805 1 413 . 1 1 47 47 ASP HB2 H 1 3.172 0.02 . 2 . . . A 47 ASP HB2 . 18805 1 414 . 1 1 47 47 ASP HB3 H 1 2.692 0.02 . 2 . . . A 47 ASP HB3 . 18805 1 415 . 1 1 47 47 ASP C C 13 174.537 0.40 . 1 . . . A 47 ASP C . 18805 1 416 . 1 1 47 47 ASP CA C 13 55.933 0.40 . 1 . . . A 47 ASP CA . 18805 1 417 . 1 1 47 47 ASP CB C 13 39.565 0.40 . 1 . . . A 47 ASP CB . 18805 1 418 . 1 1 47 47 ASP N N 15 120.391 0.40 . 1 . . . A 47 ASP N . 18805 1 419 . 1 1 48 48 LEU H H 1 8.072 0.02 . 1 . . . A 48 LEU H . 18805 1 420 . 1 1 48 48 LEU HA H 1 4.891 0.02 . 1 . . . A 48 LEU HA . 18805 1 421 . 1 1 48 48 LEU HB2 H 1 1.576 0.02 . 1 . . . A 48 LEU HB2 . 18805 1 422 . 1 1 48 48 LEU HB3 H 1 1.377 0.02 . 1 . . . A 48 LEU HB3 . 18805 1 423 . 1 1 48 48 LEU HG H 1 1.662 0.02 . 1 . . . A 48 LEU HG . 18805 1 424 . 1 1 48 48 LEU HD11 H 1 0.760 0.02 . 1 . . . A 48 LEU HD11 . 18805 1 425 . 1 1 48 48 LEU HD12 H 1 0.760 0.02 . 1 . . . A 48 LEU HD12 . 18805 1 426 . 1 1 48 48 LEU HD13 H 1 0.760 0.02 . 1 . . . A 48 LEU HD13 . 18805 1 427 . 1 1 48 48 LEU HD21 H 1 0.969 0.02 . 1 . . . A 48 LEU HD21 . 18805 1 428 . 1 1 48 48 LEU HD22 H 1 0.969 0.02 . 1 . . . A 48 LEU HD22 . 18805 1 429 . 1 1 48 48 LEU HD23 H 1 0.969 0.02 . 1 . . . A 48 LEU HD23 . 18805 1 430 . 1 1 48 48 LEU C C 13 176.180 0.40 . 1 . . . A 48 LEU C . 18805 1 431 . 1 1 48 48 LEU CA C 13 52.943 0.40 . 1 . . . A 48 LEU CA . 18805 1 432 . 1 1 48 48 LEU CB C 13 46.638 0.40 . 1 . . . A 48 LEU CB . 18805 1 433 . 1 1 48 48 LEU CG C 13 26.886 0.40 . 1 . . . A 48 LEU CG . 18805 1 434 . 1 1 48 48 LEU CD1 C 13 26.026 0.40 . 1 . . . A 48 LEU CD1 . 18805 1 435 . 1 1 48 48 LEU CD2 C 13 24.078 0.40 . 1 . . . A 48 LEU CD2 . 18805 1 436 . 1 1 48 48 LEU N N 15 118.406 0.40 . 1 . . . A 48 LEU N . 18805 1 437 . 1 1 49 49 THR H H 1 7.071 0.02 . 1 . . . A 49 THR H . 18805 1 438 . 1 1 49 49 THR HA H 1 4.597 0.02 . 1 . . . A 49 THR HA . 18805 1 439 . 1 1 49 49 THR HB H 1 4.683 0.02 . 1 . . . A 49 THR HB . 18805 1 440 . 1 1 49 49 THR HG21 H 1 1.325 0.02 . 1 . . . A 49 THR HG21 . 18805 1 441 . 1 1 49 49 THR HG22 H 1 1.325 0.02 . 1 . . . A 49 THR HG22 . 18805 1 442 . 1 1 49 49 THR HG23 H 1 1.325 0.02 . 1 . . . A 49 THR HG23 . 18805 1 443 . 1 1 49 49 THR C C 13 175.667 0.40 . 1 . . . A 49 THR C . 18805 1 444 . 1 1 49 49 THR CA C 13 59.573 0.40 . 1 . . . A 49 THR CA . 18805 1 445 . 1 1 49 49 THR CB C 13 71.085 0.40 . 1 . . . A 49 THR CB . 18805 1 446 . 1 1 49 49 THR CG2 C 13 22.246 0.40 . 1 . . . A 49 THR CG2 . 18805 1 447 . 1 1 49 49 THR N N 15 106.891 0.40 . 1 . . . A 49 THR N . 18805 1 448 . 1 1 50 50 GLU H H 1 9.271 0.02 . 1 . . . A 50 GLU H . 18805 1 449 . 1 1 50 50 GLU HA H 1 3.721 0.02 . 1 . . . A 50 GLU HA . 18805 1 450 . 1 1 50 50 GLU HB2 H 1 1.991 0.02 . 2 . . . A 50 GLU HB2 . 18805 1 451 . 1 1 50 50 GLU HB3 H 1 2.185 0.02 . 2 . . . A 50 GLU HB3 . 18805 1 452 . 1 1 50 50 GLU HG2 H 1 2.160 0.02 . 2 . . . A 50 GLU HG2 . 18805 1 453 . 1 1 50 50 GLU HG3 H 1 2.401 0.02 . 2 . . . A 50 GLU HG3 . 18805 1 454 . 1 1 50 50 GLU C C 13 178.112 0.40 . 1 . . . A 50 GLU C . 18805 1 455 . 1 1 50 50 GLU CA C 13 60.982 0.40 . 1 . . . A 50 GLU CA . 18805 1 456 . 1 1 50 50 GLU CB C 13 28.654 0.40 . 1 . . . A 50 GLU CB . 18805 1 457 . 1 1 50 50 GLU CG C 13 36.643 0.40 . 1 . . . A 50 GLU CG . 18805 1 458 . 1 1 50 50 GLU N N 15 124.013 0.40 . 1 . . . A 50 GLU N . 18805 1 459 . 1 1 51 51 ALA H H 1 8.377 0.02 . 1 . . . A 51 ALA H . 18805 1 460 . 1 1 51 51 ALA HA H 1 4.108 0.02 . 1 . . . A 51 ALA HA . 18805 1 461 . 1 1 51 51 ALA HB1 H 1 1.451 0.02 . 1 . . . A 51 ALA HB1 . 18805 1 462 . 1 1 51 51 ALA HB2 H 1 1.451 0.02 . 1 . . . A 51 ALA HB2 . 18805 1 463 . 1 1 51 51 ALA HB3 H 1 1.451 0.02 . 1 . . . A 51 ALA HB3 . 18805 1 464 . 1 1 51 51 ALA C C 13 180.493 0.40 . 1 . . . A 51 ALA C . 18805 1 465 . 1 1 51 51 ALA CA C 13 55.200 0.40 . 1 . . . A 51 ALA CA . 18805 1 466 . 1 1 51 51 ALA CB C 13 18.397 0.40 . 1 . . . A 51 ALA CB . 18805 1 467 . 1 1 51 51 ALA N N 15 119.708 0.40 . 1 . . . A 51 ALA N . 18805 1 468 . 1 1 52 52 ARG H H 1 7.756 0.02 . 1 . . . A 52 ARG H . 18805 1 469 . 1 1 52 52 ARG HA H 1 4.213 0.02 . 1 . . . A 52 ARG HA . 18805 1 470 . 1 1 52 52 ARG HB2 H 1 1.970 0.02 . 2 . . . A 52 ARG HB2 . 18805 1 471 . 1 1 52 52 ARG HB3 H 1 2.127 0.02 . 2 . . . A 52 ARG HB3 . 18805 1 472 . 1 1 52 52 ARG HG2 H 1 1.830 0.02 . 2 . . . A 52 ARG HG2 . 18805 1 473 . 1 1 52 52 ARG HG3 H 1 1.972 0.02 . 2 . . . A 52 ARG HG3 . 18805 1 474 . 1 1 52 52 ARG HD2 H 1 3.224 0.02 . 2 . . . A 52 ARG HD2 . 18805 1 475 . 1 1 52 52 ARG HD3 H 1 3.349 0.02 . 2 . . . A 52 ARG HD3 . 18805 1 476 . 1 1 52 52 ARG HE H 1 8.708 0.02 . 1 . . . A 52 ARG HE . 18805 1 477 . 1 1 52 52 ARG C C 13 179.734 0.40 . 1 . . . A 52 ARG C . 18805 1 478 . 1 1 52 52 ARG CA C 13 59.006 0.40 . 1 . . . A 52 ARG CA . 18805 1 479 . 1 1 52 52 ARG CB C 13 30.626 0.40 . 1 . . . A 52 ARG CB . 18805 1 480 . 1 1 52 52 ARG CG C 13 27.652 0.40 . 1 . . . A 52 ARG CG . 18805 1 481 . 1 1 52 52 ARG CD C 13 43.445 0.40 . 1 . . . A 52 ARG CD . 18805 1 482 . 1 1 52 52 ARG N N 15 117.740 0.40 . 1 . . . A 52 ARG N . 18805 1 483 . 1 1 52 52 ARG NE N 15 80.866 0.40 . 1 . . . A 52 ARG NE . 18805 1 484 . 1 1 53 53 VAL H H 1 8.206 0.02 . 1 . . . A 53 VAL H . 18805 1 485 . 1 1 53 53 VAL HA H 1 3.706 0.02 . 1 . . . A 53 VAL HA . 18805 1 486 . 1 1 53 53 VAL HB H 1 2.495 0.02 . 1 . . . A 53 VAL HB . 18805 1 487 . 1 1 53 53 VAL HG11 H 1 1.095 0.02 . 1 . . . A 53 VAL HG11 . 18805 1 488 . 1 1 53 53 VAL HG12 H 1 1.095 0.02 . 1 . . . A 53 VAL HG12 . 18805 1 489 . 1 1 53 53 VAL HG13 H 1 1.095 0.02 . 1 . . . A 53 VAL HG13 . 18805 1 490 . 1 1 53 53 VAL HG21 H 1 1.009 0.02 . 1 . . . A 53 VAL HG21 . 18805 1 491 . 1 1 53 53 VAL HG22 H 1 1.009 0.02 . 1 . . . A 53 VAL HG22 . 18805 1 492 . 1 1 53 53 VAL HG23 H 1 1.009 0.02 . 1 . . . A 53 VAL HG23 . 18805 1 493 . 1 1 53 53 VAL C C 13 177.734 0.40 . 1 . . . A 53 VAL C . 18805 1 494 . 1 1 53 53 VAL CA C 13 67.350 0.40 . 1 . . . A 53 VAL CA . 18805 1 495 . 1 1 53 53 VAL CB C 13 31.900 0.40 . 1 . . . A 53 VAL CB . 18805 1 496 . 1 1 53 53 VAL CG1 C 13 22.816 0.40 . 1 . . . A 53 VAL CG1 . 18805 1 497 . 1 1 53 53 VAL CG2 C 13 23.531 0.40 . 1 . . . A 53 VAL CG2 . 18805 1 498 . 1 1 53 53 VAL N N 15 120.607 0.40 . 1 . . . A 53 VAL N . 18805 1 499 . 1 1 54 54 GLN H H 1 8.747 0.02 . 1 . . . A 54 GLN H . 18805 1 500 . 1 1 54 54 GLN HA H 1 4.401 0.02 . 1 . . . A 54 GLN HA . 18805 1 501 . 1 1 54 54 GLN HB2 H 1 2.263 0.02 . 1 . . . A 54 GLN HB2 . 18805 1 502 . 1 1 54 54 GLN HB3 H 1 2.263 0.02 . 1 . . . A 54 GLN HB3 . 18805 1 503 . 1 1 54 54 GLN HG2 H 1 2.335 0.02 . 2 . . . A 54 GLN HG2 . 18805 1 504 . 1 1 54 54 GLN HG3 H 1 2.464 0.02 . 2 . . . A 54 GLN HG3 . 18805 1 505 . 1 1 54 54 GLN HE21 H 1 7.723 0.02 . 2 . . . A 54 GLN HE21 . 18805 1 506 . 1 1 54 54 GLN HE22 H 1 6.691 0.02 . 2 . . . A 54 GLN HE22 . 18805 1 507 . 1 1 54 54 GLN C C 13 179.055 0.40 . 1 . . . A 54 GLN C . 18805 1 508 . 1 1 54 54 GLN CA C 13 60.036 0.40 . 1 . . . A 54 GLN CA . 18805 1 509 . 1 1 54 54 GLN CB C 13 28.509 0.40 . 1 . . . A 54 GLN CB . 18805 1 510 . 1 1 54 54 GLN CG C 13 33.361 0.40 . 1 . . . A 54 GLN CG . 18805 1 511 . 1 1 54 54 GLN N N 15 119.441 0.40 . 1 . . . A 54 GLN N . 18805 1 512 . 1 1 54 54 GLN NE2 N 15 110.877 0.40 . 1 . . . A 54 GLN NE2 . 18805 1 513 . 1 1 55 55 VAL H H 1 7.973 0.02 . 1 . . . A 55 VAL H . 18805 1 514 . 1 1 55 55 VAL HA H 1 3.783 0.02 . 1 . . . A 55 VAL HA . 18805 1 515 . 1 1 55 55 VAL HB H 1 2.244 0.02 . 1 . . . A 55 VAL HB . 18805 1 516 . 1 1 55 55 VAL HG11 H 1 1.075 0.02 . 1 . . . A 55 VAL HG11 . 18805 1 517 . 1 1 55 55 VAL HG12 H 1 1.075 0.02 . 1 . . . A 55 VAL HG12 . 18805 1 518 . 1 1 55 55 VAL HG13 H 1 1.075 0.02 . 1 . . . A 55 VAL HG13 . 18805 1 519 . 1 1 55 55 VAL HG21 H 1 1.177 0.02 . 1 . . . A 55 VAL HG21 . 18805 1 520 . 1 1 55 55 VAL HG22 H 1 1.177 0.02 . 1 . . . A 55 VAL HG22 . 18805 1 521 . 1 1 55 55 VAL HG23 H 1 1.177 0.02 . 1 . . . A 55 VAL HG23 . 18805 1 522 . 1 1 55 55 VAL C C 13 177.751 0.40 . 1 . . . A 55 VAL C . 18805 1 523 . 1 1 55 55 VAL CA C 13 66.575 0.40 . 1 . . . A 55 VAL CA . 18805 1 524 . 1 1 55 55 VAL CB C 13 32.017 0.40 . 1 . . . A 55 VAL CB . 18805 1 525 . 1 1 55 55 VAL CG1 C 13 21.425 0.40 . 1 . . . A 55 VAL CG1 . 18805 1 526 . 1 1 55 55 VAL CG2 C 13 23.241 0.40 . 1 . . . A 55 VAL CG2 . 18805 1 527 . 1 1 55 55 VAL N N 15 119.951 0.40 . 1 . . . A 55 VAL N . 18805 1 528 . 1 1 56 56 TRP H H 1 8.351 0.02 . 1 . . . A 56 TRP H . 18805 1 529 . 1 1 56 56 TRP HA H 1 4.075 0.02 . 1 . . . A 56 TRP HA . 18805 1 530 . 1 1 56 56 TRP HB2 H 1 3.189 0.02 . 1 . . . A 56 TRP HB2 . 18805 1 531 . 1 1 56 56 TRP HB3 H 1 3.488 0.02 . 1 . . . A 56 TRP HB3 . 18805 1 532 . 1 1 56 56 TRP HD1 H 1 6.607 0.02 . 1 . . . A 56 TRP HD1 . 18805 1 533 . 1 1 56 56 TRP HE1 H 1 9.049 0.02 . 1 . . . A 56 TRP HE1 . 18805 1 534 . 1 1 56 56 TRP HE3 H 1 6.459 0.02 . 1 . . . A 56 TRP HE3 . 18805 1 535 . 1 1 56 56 TRP HZ2 H 1 7.146 0.02 . 1 . . . A 56 TRP HZ2 . 18805 1 536 . 1 1 56 56 TRP HZ3 H 1 5.506 0.02 . 1 . . . A 56 TRP HZ3 . 18805 1 537 . 1 1 56 56 TRP HH2 H 1 6.500 0.02 . 1 . . . A 56 TRP HH2 . 18805 1 538 . 1 1 56 56 TRP C C 13 179.849 0.40 . 1 . . . A 56 TRP C . 18805 1 539 . 1 1 56 56 TRP CA C 13 63.249 0.40 . 1 . . . A 56 TRP CA . 18805 1 540 . 1 1 56 56 TRP CB C 13 28.266 0.40 . 1 . . . A 56 TRP CB . 18805 1 541 . 1 1 56 56 TRP CD1 C 13 126.938 0.40 . 1 . . . A 56 TRP CD1 . 18805 1 542 . 1 1 56 56 TRP CE3 C 13 121.123 0.40 . 1 . . . A 56 TRP CE3 . 18805 1 543 . 1 1 56 56 TRP CZ2 C 13 113.937 0.40 . 1 . . . A 56 TRP CZ2 . 18805 1 544 . 1 1 56 56 TRP CZ3 C 13 121.028 0.40 . 1 . . . A 56 TRP CZ3 . 18805 1 545 . 1 1 56 56 TRP CH2 C 13 123.617 0.40 . 1 . . . A 56 TRP CH2 . 18805 1 546 . 1 1 56 56 TRP N N 15 121.386 0.40 . 1 . . . A 56 TRP N . 18805 1 547 . 1 1 56 56 TRP NE1 N 15 127.954 0.40 . 1 . . . A 56 TRP NE1 . 18805 1 548 . 1 1 57 57 PHE H H 1 8.924 0.02 . 1 . . . A 57 PHE H . 18805 1 549 . 1 1 57 57 PHE HA H 1 3.629 0.02 . 1 . . . A 57 PHE HA . 18805 1 550 . 1 1 57 57 PHE HB2 H 1 3.391 0.02 . 1 . . . A 57 PHE HB2 . 18805 1 551 . 1 1 57 57 PHE HB3 H 1 3.195 0.02 . 1 . . . A 57 PHE HB3 . 18805 1 552 . 1 1 57 57 PHE HD1 H 1 7.787 0.02 . 1 . . . A 57 PHE HD1 . 18805 1 553 . 1 1 57 57 PHE HD2 H 1 7.787 0.02 . 1 . . . A 57 PHE HD2 . 18805 1 554 . 1 1 57 57 PHE HE1 H 1 7.517 0.02 . 1 . . . A 57 PHE HE1 . 18805 1 555 . 1 1 57 57 PHE HE2 H 1 7.517 0.02 . 1 . . . A 57 PHE HE2 . 18805 1 556 . 1 1 57 57 PHE HZ H 1 7.399 0.02 . 1 . . . A 57 PHE HZ . 18805 1 557 . 1 1 57 57 PHE C C 13 178.058 0.40 . 1 . . . A 57 PHE C . 18805 1 558 . 1 1 57 57 PHE CA C 13 63.831 0.40 . 1 . . . A 57 PHE CA . 18805 1 559 . 1 1 57 57 PHE CB C 13 39.161 0.40 . 1 . . . A 57 PHE CB . 18805 1 560 . 1 1 57 57 PHE CD1 C 13 131.858 0.40 . 1 . . . A 57 PHE CD1 . 18805 1 561 . 1 1 57 57 PHE CE1 C 13 131.694 0.40 . 1 . . . A 57 PHE CE1 . 18805 1 562 . 1 1 57 57 PHE CZ C 13 129.986 0.40 . 1 . . . A 57 PHE CZ . 18805 1 563 . 1 1 57 57 PHE N N 15 118.444 0.40 . 1 . . . A 57 PHE N . 18805 1 564 . 1 1 58 58 GLN H H 1 8.322 0.02 . 1 . . . A 58 GLN H . 18805 1 565 . 1 1 58 58 GLN HA H 1 3.958 0.02 . 1 . . . A 58 GLN HA . 18805 1 566 . 1 1 58 58 GLN HB2 H 1 2.172 0.02 . 2 . . . A 58 GLN HB2 . 18805 1 567 . 1 1 58 58 GLN HB3 H 1 2.347 0.02 . 2 . . . A 58 GLN HB3 . 18805 1 568 . 1 1 58 58 GLN HG2 H 1 2.459 0.02 . 2 . . . A 58 GLN HG2 . 18805 1 569 . 1 1 58 58 GLN HG3 H 1 2.585 0.02 . 2 . . . A 58 GLN HG3 . 18805 1 570 . 1 1 58 58 GLN HE21 H 1 7.479 0.02 . 2 . . . A 58 GLN HE21 . 18805 1 571 . 1 1 58 58 GLN HE22 H 1 6.895 0.02 . 2 . . . A 58 GLN HE22 . 18805 1 572 . 1 1 58 58 GLN C C 13 179.475 0.40 . 1 . . . A 58 GLN C . 18805 1 573 . 1 1 58 58 GLN CA C 13 59.730 0.40 . 1 . . . A 58 GLN CA . 18805 1 574 . 1 1 58 58 GLN CB C 13 28.108 0.40 . 1 . . . A 58 GLN CB . 18805 1 575 . 1 1 58 58 GLN CG C 13 33.731 0.40 . 1 . . . A 58 GLN CG . 18805 1 576 . 1 1 58 58 GLN N N 15 119.552 0.40 . 1 . . . A 58 GLN N . 18805 1 577 . 1 1 58 58 GLN NE2 N 15 111.013 0.40 . 1 . . . A 58 GLN NE2 . 18805 1 578 . 1 1 59 59 ASN H H 1 8.158 0.02 . 1 . . . A 59 ASN H . 18805 1 579 . 1 1 59 59 ASN HA H 1 4.344 0.02 . 1 . . . A 59 ASN HA . 18805 1 580 . 1 1 59 59 ASN HB2 H 1 2.473 0.02 . 2 . . . A 59 ASN HB2 . 18805 1 581 . 1 1 59 59 ASN HB3 H 1 2.668 0.02 . 2 . . . A 59 ASN HB3 . 18805 1 582 . 1 1 59 59 ASN HD21 H 1 7.521 0.02 . 2 . . . A 59 ASN HD21 . 18805 1 583 . 1 1 59 59 ASN HD22 H 1 6.976 0.02 . 2 . . . A 59 ASN HD22 . 18805 1 584 . 1 1 59 59 ASN C C 13 177.212 0.40 . 1 . . . A 59 ASN C . 18805 1 585 . 1 1 59 59 ASN CA C 13 55.536 0.40 . 1 . . . A 59 ASN CA . 18805 1 586 . 1 1 59 59 ASN CB C 13 37.920 0.40 . 1 . . . A 59 ASN CB . 18805 1 587 . 1 1 59 59 ASN N N 15 119.095 0.40 . 1 . . . A 59 ASN N . 18805 1 588 . 1 1 59 59 ASN ND2 N 15 113.556 0.40 . 1 . . . A 59 ASN ND2 . 18805 1 589 . 1 1 60 60 ARG H H 1 8.494 0.02 . 1 . . . A 60 ARG H . 18805 1 590 . 1 1 60 60 ARG HA H 1 3.383 0.02 . 1 . . . A 60 ARG HA . 18805 1 591 . 1 1 60 60 ARG HB2 H 1 -0.616 0.02 . 1 . . . A 60 ARG HB2 . 18805 1 592 . 1 1 60 60 ARG HB3 H 1 0.587 0.02 . 1 . . . A 60 ARG HB3 . 18805 1 593 . 1 1 60 60 ARG HG2 H 1 -0.711 0.02 . 2 . . . A 60 ARG HG2 . 18805 1 594 . 1 1 60 60 ARG HG3 H 1 -0.337 0.02 . 2 . . . A 60 ARG HG3 . 18805 1 595 . 1 1 60 60 ARG HD2 H 1 1.994 0.02 . 2 . . . A 60 ARG HD2 . 18805 1 596 . 1 1 60 60 ARG HD3 H 1 2.292 0.02 . 2 . . . A 60 ARG HD3 . 18805 1 597 . 1 1 60 60 ARG C C 13 179.622 0.40 . 1 . . . A 60 ARG C . 18805 1 598 . 1 1 60 60 ARG CA C 13 56.532 0.40 . 1 . . . A 60 ARG CA . 18805 1 599 . 1 1 60 60 ARG CB C 13 27.904 0.40 . 1 . . . A 60 ARG CB . 18805 1 600 . 1 1 60 60 ARG CG C 13 23.843 0.40 . 1 . . . A 60 ARG CG . 18805 1 601 . 1 1 60 60 ARG CD C 13 40.477 0.40 . 1 . . . A 60 ARG CD . 18805 1 602 . 1 1 60 60 ARG N N 15 124.480 0.40 . 1 . . . A 60 ARG N . 18805 1 603 . 1 1 61 61 ARG H H 1 8.310 0.02 . 1 . . . A 61 ARG H . 18805 1 604 . 1 1 61 61 ARG HA H 1 3.946 0.02 . 1 . . . A 61 ARG HA . 18805 1 605 . 1 1 61 61 ARG HB2 H 1 1.809 0.02 . 2 . . . A 61 ARG HB2 . 18805 1 606 . 1 1 61 61 ARG HB3 H 1 2.125 0.02 . 2 . . . A 61 ARG HB3 . 18805 1 607 . 1 1 61 61 ARG HG2 H 1 1.274 0.02 . 2 . . . A 61 ARG HG2 . 18805 1 608 . 1 1 61 61 ARG HG3 H 1 2.183 0.02 . 2 . . . A 61 ARG HG3 . 18805 1 609 . 1 1 61 61 ARG HD2 H 1 2.848 0.02 . 2 . . . A 61 ARG HD2 . 18805 1 610 . 1 1 61 61 ARG HD3 H 1 2.656 0.02 . 2 . . . A 61 ARG HD3 . 18805 1 611 . 1 1 61 61 ARG C C 13 178.392 0.40 . 1 . . . A 61 ARG C . 18805 1 612 . 1 1 61 61 ARG CA C 13 60.599 0.40 . 1 . . . A 61 ARG CA . 18805 1 613 . 1 1 61 61 ARG CB C 13 31.546 0.40 . 1 . . . A 61 ARG CB . 18805 1 614 . 1 1 61 61 ARG CG C 13 30.503 0.40 . 1 . . . A 61 ARG CG . 18805 1 615 . 1 1 61 61 ARG CD C 13 43.628 0.40 . 1 . . . A 61 ARG CD . 18805 1 616 . 1 1 61 61 ARG N N 15 118.870 0.40 . 1 . . . A 61 ARG N . 18805 1 617 . 1 1 62 62 ALA H H 1 7.382 0.02 . 1 . . . A 62 ALA H . 18805 1 618 . 1 1 62 62 ALA HA H 1 4.163 0.02 . 1 . . . A 62 ALA HA . 18805 1 619 . 1 1 62 62 ALA HB1 H 1 1.513 0.02 . 1 . . . A 62 ALA HB1 . 18805 1 620 . 1 1 62 62 ALA HB2 H 1 1.513 0.02 . 1 . . . A 62 ALA HB2 . 18805 1 621 . 1 1 62 62 ALA HB3 H 1 1.513 0.02 . 1 . . . A 62 ALA HB3 . 18805 1 622 . 1 1 62 62 ALA C C 13 179.899 0.40 . 1 . . . A 62 ALA C . 18805 1 623 . 1 1 62 62 ALA CA C 13 55.109 0.40 . 1 . . . A 62 ALA CA . 18805 1 624 . 1 1 62 62 ALA CB C 13 17.754 0.40 . 1 . . . A 62 ALA CB . 18805 1 625 . 1 1 62 62 ALA N N 15 121.373 0.40 . 1 . . . A 62 ALA N . 18805 1 626 . 1 1 63 63 LYS H H 1 7.573 0.02 . 1 . . . A 63 LYS H . 18805 1 627 . 1 1 63 63 LYS HA H 1 3.986 0.02 . 1 . . . A 63 LYS HA . 18805 1 628 . 1 1 63 63 LYS HB2 H 1 1.735 0.02 . 1 . . . A 63 LYS HB2 . 18805 1 629 . 1 1 63 63 LYS HB3 H 1 1.735 0.02 . 1 . . . A 63 LYS HB3 . 18805 1 630 . 1 1 63 63 LYS HG2 H 1 1.278 0.02 . 2 . . . A 63 LYS HG2 . 18805 1 631 . 1 1 63 63 LYS HG3 H 1 1.406 0.02 . 2 . . . A 63 LYS HG3 . 18805 1 632 . 1 1 63 63 LYS HD2 H 1 1.480 0.02 . 2 . . . A 63 LYS HD2 . 18805 1 633 . 1 1 63 63 LYS HD3 H 1 1.670 0.02 . 2 . . . A 63 LYS HD3 . 18805 1 634 . 1 1 63 63 LYS HE2 H 1 2.817 0.02 . 1 . . . A 63 LYS HE2 . 18805 1 635 . 1 1 63 63 LYS HE3 H 1 2.817 0.02 . 1 . . . A 63 LYS HE3 . 18805 1 636 . 1 1 63 63 LYS C C 13 178.259 0.40 . 1 . . . A 63 LYS C . 18805 1 637 . 1 1 63 63 LYS CA C 13 58.727 0.40 . 1 . . . A 63 LYS CA . 18805 1 638 . 1 1 63 63 LYS CB C 13 32.634 0.40 . 1 . . . A 63 LYS CB . 18805 1 639 . 1 1 63 63 LYS CG C 13 24.906 0.40 . 1 . . . A 63 LYS CG . 18805 1 640 . 1 1 63 63 LYS CD C 13 29.381 0.40 . 1 . . . A 63 LYS CD . 18805 1 641 . 1 1 63 63 LYS CE C 13 41.923 0.40 . 1 . . . A 63 LYS CE . 18805 1 642 . 1 1 63 63 LYS N N 15 118.540 0.40 . 1 . . . A 63 LYS N . 18805 1 643 . 1 1 64 64 TRP H H 1 8.032 0.02 . 1 . . . A 64 TRP H . 18805 1 644 . 1 1 64 64 TRP HA H 1 4.436 0.02 . 1 . . . A 64 TRP HA . 18805 1 645 . 1 1 64 64 TRP HB2 H 1 3.232 0.02 . 2 . . . A 64 TRP HB2 . 18805 1 646 . 1 1 64 64 TRP HB3 H 1 3.579 0.02 . 2 . . . A 64 TRP HB3 . 18805 1 647 . 1 1 64 64 TRP HD1 H 1 7.448 0.02 . 1 . . . A 64 TRP HD1 . 18805 1 648 . 1 1 64 64 TRP HE1 H 1 10.357 0.02 . 1 . . . A 64 TRP HE1 . 18805 1 649 . 1 1 64 64 TRP HE3 H 1 7.647 0.02 . 1 . . . A 64 TRP HE3 . 18805 1 650 . 1 1 64 64 TRP HZ2 H 1 7.571 0.02 . 1 . . . A 64 TRP HZ2 . 18805 1 651 . 1 1 64 64 TRP HZ3 H 1 7.239 0.02 . 1 . . . A 64 TRP HZ3 . 18805 1 652 . 1 1 64 64 TRP HH2 H 1 7.311 0.02 . 1 . . . A 64 TRP HH2 . 18805 1 653 . 1 1 64 64 TRP C C 13 177.662 0.40 . 1 . . . A 64 TRP C . 18805 1 654 . 1 1 64 64 TRP CA C 13 60.130 0.40 . 1 . . . A 64 TRP CA . 18805 1 655 . 1 1 64 64 TRP CB C 13 29.138 0.40 . 1 . . . A 64 TRP CB . 18805 1 656 . 1 1 64 64 TRP CD1 C 13 127.264 0.40 . 1 . . . A 64 TRP CD1 . 18805 1 657 . 1 1 64 64 TRP CE3 C 13 120.295 0.40 . 1 . . . A 64 TRP CE3 . 18805 1 658 . 1 1 64 64 TRP CZ2 C 13 114.787 0.40 . 1 . . . A 64 TRP CZ2 . 18805 1 659 . 1 1 64 64 TRP CZ3 C 13 122.042 0.40 . 1 . . . A 64 TRP CZ3 . 18805 1 660 . 1 1 64 64 TRP CH2 C 13 124.730 0.40 . 1 . . . A 64 TRP CH2 . 18805 1 661 . 1 1 64 64 TRP N N 15 121.094 0.40 . 1 . . . A 64 TRP N . 18805 1 662 . 1 1 64 64 TRP NE1 N 15 130.118 0.40 . 1 . . . A 64 TRP NE1 . 18805 1 663 . 1 1 65 65 ARG H H 1 8.232 0.02 . 1 . . . A 65 ARG H . 18805 1 664 . 1 1 65 65 ARG HA H 1 3.783 0.02 . 1 . . . A 65 ARG HA . 18805 1 665 . 1 1 65 65 ARG HB2 H 1 1.934 0.02 . 2 . . . A 65 ARG HB2 . 18805 1 666 . 1 1 65 65 ARG HB3 H 1 1.903 0.02 . 2 . . . A 65 ARG HB3 . 18805 1 667 . 1 1 65 65 ARG HG2 H 1 1.694 0.02 . 2 . . . A 65 ARG HG2 . 18805 1 668 . 1 1 65 65 ARG HG3 H 1 1.923 0.02 . 2 . . . A 65 ARG HG3 . 18805 1 669 . 1 1 65 65 ARG HD2 H 1 3.221 0.02 . 2 . . . A 65 ARG HD2 . 18805 1 670 . 1 1 65 65 ARG HD3 H 1 3.312 0.02 . 2 . . . A 65 ARG HD3 . 18805 1 671 . 1 1 65 65 ARG C C 13 177.342 0.40 . 1 . . . A 65 ARG C . 18805 1 672 . 1 1 65 65 ARG CA C 13 58.290 0.40 . 1 . . . A 65 ARG CA . 18805 1 673 . 1 1 65 65 ARG CB C 13 30.580 0.40 . 1 . . . A 65 ARG CB . 18805 1 674 . 1 1 65 65 ARG CG C 13 27.926 0.40 . 1 . . . A 65 ARG CG . 18805 1 675 . 1 1 65 65 ARG CD C 13 43.506 0.40 . 1 . . . A 65 ARG CD . 18805 1 676 . 1 1 65 65 ARG N N 15 118.674 0.40 . 1 . . . A 65 ARG N . 18805 1 677 . 1 1 66 66 LYS H H 1 7.591 0.02 . 1 . . . A 66 LYS H . 18805 1 678 . 1 1 66 66 LYS HA H 1 4.122 0.02 . 1 . . . A 66 LYS HA . 18805 1 679 . 1 1 66 66 LYS HB2 H 1 1.806 0.02 . 2 . . . A 66 LYS HB2 . 18805 1 680 . 1 1 66 66 LYS HB3 H 1 1.881 0.02 . 2 . . . A 66 LYS HB3 . 18805 1 681 . 1 1 66 66 LYS HG2 H 1 1.418 0.02 . 2 . . . A 66 LYS HG2 . 18805 1 682 . 1 1 66 66 LYS HG3 H 1 1.520 0.02 . 2 . . . A 66 LYS HG3 . 18805 1 683 . 1 1 66 66 LYS HD2 H 1 1.670 0.02 . 1 . . . A 66 LYS HD2 . 18805 1 684 . 1 1 66 66 LYS HD3 H 1 1.670 0.02 . 1 . . . A 66 LYS HD3 . 18805 1 685 . 1 1 66 66 LYS HE2 H 1 2.950 0.02 . 1 . . . A 66 LYS HE2 . 18805 1 686 . 1 1 66 66 LYS HE3 H 1 2.950 0.02 . 1 . . . A 66 LYS HE3 . 18805 1 687 . 1 1 66 66 LYS C C 13 177.060 0.40 . 1 . . . A 66 LYS C . 18805 1 688 . 1 1 66 66 LYS CA C 13 57.389 0.40 . 1 . . . A 66 LYS CA . 18805 1 689 . 1 1 66 66 LYS CB C 13 32.659 0.40 . 1 . . . A 66 LYS CB . 18805 1 690 . 1 1 66 66 LYS CG C 13 25.034 0.40 . 1 . . . A 66 LYS CG . 18805 1 691 . 1 1 66 66 LYS CD C 13 29.137 0.40 . 1 . . . A 66 LYS CD . 18805 1 692 . 1 1 66 66 LYS CE C 13 42.052 0.40 . 1 . . . A 66 LYS CE . 18805 1 693 . 1 1 66 66 LYS N N 15 118.567 0.40 . 1 . . . A 66 LYS N . 18805 1 694 . 1 1 67 67 ARG H H 1 7.722 0.02 . 1 . . . A 67 ARG H . 18805 1 695 . 1 1 67 67 ARG HA H 1 4.183 0.02 . 1 . . . A 67 ARG HA . 18805 1 696 . 1 1 67 67 ARG HB2 H 1 1.782 0.02 . 1 . . . A 67 ARG HB2 . 18805 1 697 . 1 1 67 67 ARG HB3 H 1 1.782 0.02 . 1 . . . A 67 ARG HB3 . 18805 1 698 . 1 1 67 67 ARG HG2 H 1 1.522 0.02 . 1 . . . A 67 ARG HG2 . 18805 1 699 . 1 1 67 67 ARG HG3 H 1 1.522 0.02 . 1 . . . A 67 ARG HG3 . 18805 1 700 . 1 1 67 67 ARG HD2 H 1 3.051 0.02 . 2 . . . A 67 ARG HD2 . 18805 1 701 . 1 1 67 67 ARG HD3 H 1 2.969 0.02 . 2 . . . A 67 ARG HD3 . 18805 1 702 . 1 1 67 67 ARG C C 13 176.830 0.40 . 1 . . . A 67 ARG C . 18805 1 703 . 1 1 67 67 ARG CA C 13 56.879 0.40 . 1 . . . A 67 ARG CA . 18805 1 704 . 1 1 67 67 ARG CB C 13 30.226 0.40 . 1 . . . A 67 ARG CB . 18805 1 705 . 1 1 67 67 ARG CG C 13 26.800 0.40 . 1 . . . A 67 ARG CG . 18805 1 706 . 1 1 67 67 ARG CD C 13 43.151 0.40 . 1 . . . A 67 ARG CD . 18805 1 707 . 1 1 67 67 ARG N N 15 119.185 0.40 . 1 . . . A 67 ARG N . 18805 1 708 . 1 1 68 68 GLU H H 1 8.157 0.02 . 1 . . . A 68 GLU H . 18805 1 709 . 1 1 68 68 GLU HA H 1 4.087 0.02 . 1 . . . A 68 GLU HA . 18805 1 710 . 1 1 68 68 GLU HB2 H 1 1.697 0.02 . 2 . . . A 68 GLU HB2 . 18805 1 711 . 1 1 68 68 GLU HB3 H 1 1.867 0.02 . 2 . . . A 68 GLU HB3 . 18805 1 712 . 1 1 68 68 GLU HG2 H 1 2.008 0.02 . 1 . . . A 68 GLU HG2 . 18805 1 713 . 1 1 68 68 GLU HG3 H 1 2.008 0.02 . 1 . . . A 68 GLU HG3 . 18805 1 714 . 1 1 68 68 GLU C C 13 176.803 0.40 . 1 . . . A 68 GLU C . 18805 1 715 . 1 1 68 68 GLU CA C 13 57.076 0.40 . 1 . . . A 68 GLU CA . 18805 1 716 . 1 1 68 68 GLU CB C 13 30.099 0.40 . 1 . . . A 68 GLU CB . 18805 1 717 . 1 1 68 68 GLU CG C 13 36.173 0.40 . 1 . . . A 68 GLU CG . 18805 1 718 . 1 1 68 68 GLU N N 15 120.614 0.40 . 1 . . . A 68 GLU N . 18805 1 719 . 1 1 69 69 ARG H H 1 7.974 0.02 . 1 . . . A 69 ARG H . 18805 1 720 . 1 1 69 69 ARG C C 13 176.270 0.40 . 1 . . . A 69 ARG C . 18805 1 721 . 1 1 69 69 ARG CA C 13 66.543 0.40 . 1 . . . A 69 ARG CA . 18805 1 722 . 1 1 69 69 ARG CB C 13 32.203 0.40 . 1 . . . A 69 ARG CB . 18805 1 723 . 1 1 69 69 ARG N N 15 120.012 0.40 . 1 . . . A 69 ARG N . 18805 1 724 . 1 1 70 70 PHE HA H 1 4.577 0.02 . 1 . . . A 70 PHE HA . 18805 1 725 . 1 1 70 70 PHE HB2 H 1 2.999 0.02 . 2 . . . A 70 PHE HB2 . 18805 1 726 . 1 1 70 70 PHE HB3 H 1 3.186 0.02 . 2 . . . A 70 PHE HB3 . 18805 1 727 . 1 1 70 70 PHE HD1 H 1 7.244 0.02 . 1 . . . A 70 PHE HD1 . 18805 1 728 . 1 1 70 70 PHE HD2 H 1 7.244 0.02 . 1 . . . A 70 PHE HD2 . 18805 1 729 . 1 1 70 70 PHE HE1 H 1 7.244 0.02 . 1 . . . A 70 PHE HE1 . 18805 1 730 . 1 1 70 70 PHE HE2 H 1 7.244 0.02 . 1 . . . A 70 PHE HE2 . 18805 1 731 . 1 1 70 70 PHE HZ H 1 7.279 0.02 . 1 . . . A 70 PHE HZ . 18805 1 732 . 1 1 70 70 PHE CA C 13 58.021 0.40 . 1 . . . A 70 PHE CA . 18805 1 733 . 1 1 70 70 PHE CB C 13 39.295 0.40 . 1 . . . A 70 PHE CB . 18805 1 734 . 1 1 70 70 PHE CD2 C 13 131.666 0.40 . 1 . . . A 70 PHE CD2 . 18805 1 735 . 1 1 70 70 PHE CE2 C 13 131.423 0.40 . 1 . . . A 70 PHE CE2 . 18805 1 736 . 1 1 70 70 PHE CZ C 13 129.712 0.40 . 1 . . . A 70 PHE CZ . 18805 1 stop_ save_