data_18642 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18642 _Entry.Title ; Protein structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-06 _Entry.Accession_date 2012-08-06 _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 Pascal Mercier . . . 18642 2 Donald Spratt . E. . 18642 3 Noah Manczyk . . . 18642 4 Gary Shaw . S. . 18642 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 'not applicable' 'not applicable' . 18642 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'E3 ligase' . 18642 Parkin . 18642 RING . 18642 Zn-binding . 18642 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18642 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 256 18642 '15N chemical shifts' 63 18642 '1H chemical shifts' 388 18642 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 . . 2013-07-10 2012-08-06 update BMRB 'update entry citation' 18642 1 . . 2013-06-10 2012-08-06 original author 'original release' 18642 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15074 'Parkin in-between RING domain' 18642 PDB 2JMO 'Parkin in-between RING domain' 18642 PDB 2LWR 'BMRB Entry Tracking System' 18642 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18642 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23770917 _Citation.Full_citation . _Citation.Title 'A molecular explanation for the recessive nature of parkin-linked Parkinson's disease.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 4 _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 1983 _Citation.Page_last 1983 _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 Donald Spratt . E. . 18642 1 2 R. 'Julio Martinez-Torres' . . . 18642 1 3 Yeong Noh . J. . 18642 1 4 Pascal Mercier . . . 18642 1 5 Noah Manczyk . . . 18642 1 6 Kathryn Barber . R. . 18642 1 7 Jacob Aguirre . D. . 18642 1 8 Lynn Burchell . . . 18642 1 9 Andrew Purkiss . . . 18642 1 10 Helen Walden . . . 18642 1 11 Gary Shaw . S. . 18642 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18642 _Assembly.ID 1 _Assembly.Name Protein _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 Protein 1 $Protein A . yes native no no . . . 18642 1 2 'ZINC ION_1' 2 $entity_ZN B . no native no no . . . 18642 1 3 'ZINC ION_2' 2 $entity_ZN C . no native no no . . . 18642 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 Protein 1 CYS 22 22 SG . 2 'ZINC ION_1' 2 ZN 1 1 ZN . Protein 22 CYS SG . 'ZINC ION_1' 1 ZN ZN 18642 1 2 coordination single . 1 Protein 1 CYS 25 25 SG . 2 'ZINC ION_1' 2 ZN 1 1 ZN . Protein 25 CYS SG . 'ZINC ION_1' 1 ZN ZN 18642 1 3 coordination single . 1 Protein 1 CYS 40 40 SG . 2 'ZINC ION_1' 2 ZN 1 1 ZN . Protein 40 CYS SG . 'ZINC ION_1' 1 ZN ZN 18642 1 4 coordination single . 1 Protein 1 CYS 45 45 SG . 2 'ZINC ION_1' 2 ZN 1 1 ZN . Protein 45 CYS SG . 'ZINC ION_1' 1 ZN ZN 18642 1 5 coordination single . 1 Protein 1 CYS 50 50 SG . 3 'ZINC ION_1' 2 ZN 1 1 ZN . Protein 50 CYS SG . 'ZINC ION_1' 1 ZN ZN 18642 1 6 coordination single . 1 Protein 1 CYS 53 53 SG . 3 'ZINC ION_1' 2 ZN 1 1 ZN . Protein 53 CYS SG . 'ZINC ION_1' 1 ZN ZN 18642 1 7 coordination single . 1 Protein 1 CYS 61 61 SG . 3 'ZINC ION_1' 2 ZN 1 1 ZN . Protein 61 CYS SG . 'ZINC ION_1' 1 ZN ZN 18642 1 8 coordination single . 1 Protein 1 HIS 65 65 NE2 . 3 'ZINC ION_1' 2 ZN 1 1 ZN . Protein 61 CYS SG . 'ZINC ION_1' 1 ZN ZN 18642 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Protein _Entity.Sf_category entity _Entity.Sf_framecode Protein _Entity.Entry_ID 18642 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Protein _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 ; GSAEARWDEASNVTIKVSTK PCPKCRTPTERDGGCMHMVC TRAGCGFEWCWVCQTEWTRD CMGAHWFG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'N-terminal GS sequence results from the cleavage site' _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 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'other bound and free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7669.769 _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 BMRB 18990 . entity_1 . . . . . 98.53 141 98.51 100.00 3.93e-40 . . . . 18642 1 2 no PDB 2LWR . "Solution Structure Of Ring2 Domain From Parkin" . . . . . 100.00 68 100.00 100.00 3.24e-41 . . . . 18642 1 3 no PDB 2M48 . "Solution Structure Of Ibr-ring2 Tandem Domain From Parkin" . . . . . 98.53 141 98.51 100.00 3.93e-40 . . . . 18642 1 4 no GB AAL13983 . "SD01679p [Drosophila melanogaster]" . . . . . 98.53 482 98.51 100.00 3.19e-39 . . . . 18642 1 5 no GB AAM18800 . "PARKIN [Drosophila melanogaster]" . . . . . 98.53 482 98.51 100.00 3.26e-39 . . . . 18642 1 6 no GB AAM43930 . "PARKIN [Drosophila melanogaster]" . . . . . 98.53 482 98.51 100.00 3.26e-39 . . . . 18642 1 7 no GB AAN12154 . "parkin, isoform B [Drosophila melanogaster]" . . . . . 98.53 482 98.51 100.00 3.26e-39 . . . . 18642 1 8 no GB AAN12155 . "parkin, isoform C [Drosophila melanogaster]" . . . . . 98.53 482 98.51 100.00 3.26e-39 . . . . 18642 1 9 no REF NP_730600 . "parkin, isoform B [Drosophila melanogaster]" . . . . . 98.53 482 98.51 100.00 3.26e-39 . . . . 18642 1 10 no REF NP_730601 . "parkin, isoform C [Drosophila melanogaster]" . . . . . 98.53 482 98.51 100.00 3.26e-39 . . . . 18642 1 11 no REF XP_001956965 . "GF10184 [Drosophila ananassae]" . . . . . 98.53 468 97.01 100.00 1.63e-38 . . . . 18642 1 12 no REF XP_001973584 . "GG13257 [Drosophila erecta]" . . . . . 98.53 468 97.01 100.00 1.34e-38 . . . . 18642 1 13 no REF XP_001984548 . "GH16528 [Drosophila grimshawi]" . . . . . 98.53 464 97.01 100.00 1.60e-38 . . . . 18642 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 1 GLY . 18642 1 2 2 SER . 18642 1 3 3 ALA . 18642 1 4 4 GLU . 18642 1 5 5 ALA . 18642 1 6 6 ARG . 18642 1 7 7 TRP . 18642 1 8 8 ASP . 18642 1 9 9 GLU . 18642 1 10 10 ALA . 18642 1 11 11 SER . 18642 1 12 12 ASN . 18642 1 13 13 VAL . 18642 1 14 14 THR . 18642 1 15 15 ILE . 18642 1 16 16 LYS . 18642 1 17 17 VAL . 18642 1 18 18 SER . 18642 1 19 19 THR . 18642 1 20 20 LYS . 18642 1 21 21 PRO . 18642 1 22 22 CYS . 18642 1 23 23 PRO . 18642 1 24 24 LYS . 18642 1 25 25 CYS . 18642 1 26 26 ARG . 18642 1 27 27 THR . 18642 1 28 28 PRO . 18642 1 29 29 THR . 18642 1 30 30 GLU . 18642 1 31 31 ARG . 18642 1 32 32 ASP . 18642 1 33 33 GLY . 18642 1 34 34 GLY . 18642 1 35 35 CYS . 18642 1 36 36 MET . 18642 1 37 37 HIS . 18642 1 38 38 MET . 18642 1 39 39 VAL . 18642 1 40 40 CYS . 18642 1 41 41 THR . 18642 1 42 42 ARG . 18642 1 43 43 ALA . 18642 1 44 44 GLY . 18642 1 45 45 CYS . 18642 1 46 46 GLY . 18642 1 47 47 PHE . 18642 1 48 48 GLU . 18642 1 49 49 TRP . 18642 1 50 50 CYS . 18642 1 51 51 TRP . 18642 1 52 52 VAL . 18642 1 53 53 CYS . 18642 1 54 54 GLN . 18642 1 55 55 THR . 18642 1 56 56 GLU . 18642 1 57 57 TRP . 18642 1 58 58 THR . 18642 1 59 59 ARG . 18642 1 60 60 ASP . 18642 1 61 61 CYS . 18642 1 62 62 MET . 18642 1 63 63 GLY . 18642 1 64 64 ALA . 18642 1 65 65 HIS . 18642 1 66 66 TRP . 18642 1 67 67 PHE . 18642 1 68 68 GLY . 18642 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 . GLY 1 1 18642 1 . SER 2 2 18642 1 . ALA 3 3 18642 1 . GLU 4 4 18642 1 . ALA 5 5 18642 1 . ARG 6 6 18642 1 . TRP 7 7 18642 1 . ASP 8 8 18642 1 . GLU 9 9 18642 1 . ALA 10 10 18642 1 . SER 11 11 18642 1 . ASN 12 12 18642 1 . VAL 13 13 18642 1 . THR 14 14 18642 1 . ILE 15 15 18642 1 . LYS 16 16 18642 1 . VAL 17 17 18642 1 . SER 18 18 18642 1 . THR 19 19 18642 1 . LYS 20 20 18642 1 . PRO 21 21 18642 1 . CYS 22 22 18642 1 . PRO 23 23 18642 1 . LYS 24 24 18642 1 . CYS 25 25 18642 1 . ARG 26 26 18642 1 . THR 27 27 18642 1 . PRO 28 28 18642 1 . THR 29 29 18642 1 . GLU 30 30 18642 1 . ARG 31 31 18642 1 . ASP 32 32 18642 1 . GLY 33 33 18642 1 . GLY 34 34 18642 1 . CYS 35 35 18642 1 . MET 36 36 18642 1 . HIS 37 37 18642 1 . MET 38 38 18642 1 . VAL 39 39 18642 1 . CYS 40 40 18642 1 . THR 41 41 18642 1 . ARG 42 42 18642 1 . ALA 43 43 18642 1 . GLY 44 44 18642 1 . CYS 45 45 18642 1 . GLY 46 46 18642 1 . PHE 47 47 18642 1 . GLU 48 48 18642 1 . TRP 49 49 18642 1 . CYS 50 50 18642 1 . TRP 51 51 18642 1 . VAL 52 52 18642 1 . CYS 53 53 18642 1 . GLN 54 54 18642 1 . THR 55 55 18642 1 . GLU 56 56 18642 1 . TRP 57 57 18642 1 . THR 58 58 18642 1 . ARG 59 59 18642 1 . ASP 60 60 18642 1 . CYS 61 61 18642 1 . MET 62 62 18642 1 . GLY 63 63 18642 1 . ALA 64 64 18642 1 . HIS 65 65 18642 1 . TRP 66 66 18642 1 . PHE 67 67 18642 1 . GLY 68 68 18642 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 18642 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 18642 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 18642 2 ZN 'Three letter code' 18642 2 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 1 ZN $chem_comp_ZN 18642 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ZN ZN 18642 2 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 18642 _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 $Protein . 7227 plasmid . 'Drosophila melanogaster' 'Fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . . . . . . . . . 18642 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 18642 _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 $Protein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEX-6P-2 . . . 'GST-fusion protein with TEV cleavable tag.' . . 18642 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 18642 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 18642 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 18642 ZN [Zn++] SMILES CACTVS 3.341 18642 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 18642 ZN [Zn+2] SMILES ACDLabs 10.04 18642 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 18642 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18642 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 18642 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18642 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 18642 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18642 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Added Roche EDTA-free protease inhibitor cocktail (~10 uM) to limit proteolysis during data collection' _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 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 18642 1 2 'sodium chloride' 'natural abundance' . . . . . . 120 . . mM . . . . 18642 1 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 18642 1 4 Protein '[U-98% 15N]' . . 1 $Protein . . 500 . . uM . . . . 18642 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18642 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18642 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18642 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Added Roche EDTA-free protease inhibitor cocktail (~10 uM) to limit proteolysis during data collection' _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 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 18642 2 2 'sodium chloride' 'natural abundance' . . . . . . 120 . . mM . . . . 18642 2 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 18642 2 4 Protein '[U-98% 13C; U-98% 15N]' . . 1 $Protein . . 500 . . uM . . . . 18642 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18642 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18642 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 18642 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Added Roche EDTA-free protease inhibitor cocktail (~10 uM) to limit proteolysis during data collection' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 18642 3 2 'sodium chloride' 'natural abundance' . . . . . . 120 . . mM . . . . 18642 3 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 18642 3 4 Protein '[U-98% 13C; U-98% 15N]' . . 1 $Protein . . 500 . . uM . . . . 18642 3 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18642 3 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 18642 _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' 0.120 . M 18642 1 pH 7.25 . pH 18642 1 pressure 1 . atm 18642 1 temperature 298 . K 18642 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18642 _Software.ID 1 _Software.Name VNMRJ _Software.Version 'Varian VnmrJ 2.2D' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . http://www.home.agilent.com 18642 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18642 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18642 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2011.084.20.33 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . http://spin.niddk.nih.gov/NMRPipe 18642 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18642 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 18642 _Software.ID 3 _Software.Name NMRDraw _Software.Version 'Ver 5.7 Rev 2011.084.20.33' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . http://spin.niddk.nih.gov/NMRPipe 18642 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18642 3 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18642 _Software.ID 4 _Software.Name NMRView _Software.Version '8.2.33 with Java 1.6.0_31' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . http://www.onemoonscientific.com 18642 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18642 4 'data analysis' 18642 4 'peak picking' 18642 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18642 _Software.ID 5 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . http://www.cyana.org 18642 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18642 5 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18642 _Software.ID 6 _Software.Name 'X-PLOR NIH' _Software.Version 2.31 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . http://nmr.cit.nih.gov/xplor-nih 18642 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18642 6 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18642 _Software.ID 7 _Software.Name TALOS _Software.Version TALOSPlus _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . http://spin.niddk.nih.gov/NMRPipe 18642 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18642 7 stop_ save_ save_Procheck _Software.Sf_category software _Software.Sf_framecode Procheck _Software.Entry_ID 18642 _Software.ID 8 _Software.Name Procheck _Software.Version 3.5.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho' . http://www.ebi.ac.uk/thornton-srv/software/PROCHECK 18642 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18642 8 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 18642 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '13C-enhanced triple resonance cold probe with z-gradients' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 18642 _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 '13C-enhanced triple resonance cold probe with z-gradients' . . 18642 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 18642 _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 . . . . . . . . . . . . . . . . 18642 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18642 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18642 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18642 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18642 1 6 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18642 1 7 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18642 1 8 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18642 1 9 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18642 1 10 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18642 1 11 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18642 1 12 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18642 1 13 '3D HNHA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18642 1 14 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18642 1 15 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18642 1 16 '2D (HB)CB(CGCD)HD' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18642 1 17 '2D (HB)CB(CGCDCE)HE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18642 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 18642 _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 . . . . . . . . . 18642 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18642 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18642 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 18642 _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' . . . 18642 1 2 '2D 1H-13C HSQC aliphatic' . . . 18642 1 3 '2D 1H-13C HSQC aromatic' . . . 18642 1 5 '3D HCCH-TOCSY' . . . 18642 1 6 '3D 1H-13C NOESY aliphatic' . . . 18642 1 8 '3D HNCA' . . . 18642 1 9 '3D HN(CO)CA' . . . 18642 1 10 '3D HNCACB' . . . 18642 1 11 '3D CBCA(CO)NH' . . . 18642 1 12 '3D HNCO' . . . 18642 1 13 '3D HNHA' . . . 18642 1 14 '3D C(CO)NH' . . . 18642 1 15 '3D 1H-13C NOESY aliphatic' . . . 18642 1 16 '2D (HB)CB(CGCD)HD' . . . 18642 1 17 '2D (HB)CB(CGCDCE)HE' . . . 18642 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 3 3 ALA C C 13 177.7490 0.400 . 1 . . . A 417 ALA C . 18642 1 2 . 1 1 3 3 ALA CA C 13 52.8470 0.400 . 1 . . . A 417 ALA CA . 18642 1 3 . 1 1 3 3 ALA CB C 13 19.1360 0.400 . 1 . . . A 417 ALA CB . 18642 1 4 . 1 1 4 4 GLU H H 1 8.2880 0.025 . 1 . . . A 418 GLU H . 18642 1 5 . 1 1 4 4 GLU HA H 1 4.2130 0.025 . 1 . . . A 418 GLU HA . 18642 1 6 . 1 1 4 4 GLU HB2 H 1 2.0500 0.025 . 2 . . . A 418 GLU HB2 . 18642 1 7 . 1 1 4 4 GLU HB3 H 1 1.9230 0.025 . 2 . . . A 418 GLU HB3 . 18642 1 8 . 1 1 4 4 GLU HG2 H 1 2.2570 0.025 . 2 . . . A 418 GLU HG2 . 18642 1 9 . 1 1 4 4 GLU C C 13 176.1500 0.400 . 1 . . . A 418 GLU C . 18642 1 10 . 1 1 4 4 GLU CA C 13 56.8360 0.400 . 1 . . . A 418 GLU CA . 18642 1 11 . 1 1 4 4 GLU CB C 13 30.6480 0.400 . 1 . . . A 418 GLU CB . 18642 1 12 . 1 1 4 4 GLU CG C 13 36.2320 0.400 . 1 . . . A 418 GLU CG . 18642 1 13 . 1 1 4 4 GLU N N 15 119.6290 0.400 . 1 . . . A 418 GLU N . 18642 1 14 . 1 1 5 5 ALA H H 1 8.1710 0.025 . 1 . . . A 419 ALA H . 18642 1 15 . 1 1 5 5 ALA HA H 1 4.2540 0.025 . 1 . . . A 419 ALA HA . 18642 1 16 . 1 1 5 5 ALA HB1 H 1 1.2970 0.025 . 1 . . . A 419 ALA HB1 . 18642 1 17 . 1 1 5 5 ALA HB2 H 1 1.2970 0.025 . 1 . . . A 419 ALA HB2 . 18642 1 18 . 1 1 5 5 ALA HB3 H 1 1.2970 0.025 . 1 . . . A 419 ALA HB3 . 18642 1 19 . 1 1 5 5 ALA C C 13 177.3550 0.400 . 1 . . . A 419 ALA C . 18642 1 20 . 1 1 5 5 ALA CA C 13 52.5320 0.400 . 1 . . . A 419 ALA CA . 18642 1 21 . 1 1 5 5 ALA CB C 13 19.1880 0.400 . 1 . . . A 419 ALA CB . 18642 1 22 . 1 1 5 5 ALA N N 15 125.2100 0.400 . 1 . . . A 419 ALA N . 18642 1 23 . 1 1 6 6 ARG H H 1 8.1770 0.025 . 1 . . . A 420 ARG H . 18642 1 24 . 1 1 6 6 ARG HA H 1 4.2980 0.025 . 1 . . . A 420 ARG HA . 18642 1 25 . 1 1 6 6 ARG HB2 H 1 1.7460 0.025 . 2 . . . A 420 ARG HB2 . 18642 1 26 . 1 1 6 6 ARG HB3 H 1 1.6800 0.025 . 2 . . . A 420 ARG HB3 . 18642 1 27 . 1 1 6 6 ARG HG2 H 1 1.5050 0.025 . 2 . . . A 420 ARG HG2 . 18642 1 28 . 1 1 6 6 ARG HG3 H 1 1.5050 0.025 . 2 . . . A 420 ARG HG3 . 18642 1 29 . 1 1 6 6 ARG HD2 H 1 3.1270 0.025 . 2 . . . A 420 ARG HD2 . 18642 1 30 . 1 1 6 6 ARG C C 13 176.2990 0.400 . 1 . . . A 420 ARG C . 18642 1 31 . 1 1 6 6 ARG CA C 13 55.9230 0.400 . 1 . . . A 420 ARG CA . 18642 1 32 . 1 1 6 6 ARG CB C 13 30.8360 0.400 . 1 . . . A 420 ARG CB . 18642 1 33 . 1 1 6 6 ARG CG C 13 27.2280 0.400 . 1 . . . A 420 ARG CG . 18642 1 34 . 1 1 6 6 ARG CD C 13 43.1500 0.400 . 1 . . . A 420 ARG CD . 18642 1 35 . 1 1 6 6 ARG N N 15 120.1810 0.400 . 1 . . . A 420 ARG N . 18642 1 36 . 1 1 7 7 TRP H H 1 8.1820 0.025 . 1 . . . A 421 TRP H . 18642 1 37 . 1 1 7 7 TRP HA H 1 4.6740 0.025 . 1 . . . A 421 TRP HA . 18642 1 38 . 1 1 7 7 TRP HB2 H 1 3.3490 0.025 . 2 . . . A 421 TRP HB2 . 18642 1 39 . 1 1 7 7 TRP HB3 H 1 3.7020 0.025 . 2 . . . A 421 TRP HB3 . 18642 1 40 . 1 1 7 7 TRP HD1 H 1 7.2330 0.025 . 1 . . . A 421 TRP HD1 . 18642 1 41 . 1 1 7 7 TRP HE1 H 1 10.1300 0.025 . 1 . . . A 421 TRP HE1 . 18642 1 42 . 1 1 7 7 TRP HE3 H 1 7.6500 0.025 . 1 . . . A 421 TRP HE3 . 18642 1 43 . 1 1 7 7 TRP HZ2 H 1 7.5000 0.025 . 1 . . . A 421 TRP HZ2 . 18642 1 44 . 1 1 7 7 TRP HZ3 H 1 7.1590 0.025 . 1 . . . A 421 TRP HZ3 . 18642 1 45 . 1 1 7 7 TRP HH2 H 1 7.2730 0.025 . 1 . . . A 421 TRP HH2 . 18642 1 46 . 1 1 7 7 TRP C C 13 175.7860 0.400 . 1 . . . A 421 TRP C . 18642 1 47 . 1 1 7 7 TRP CA C 13 57.5870 0.400 . 1 . . . A 421 TRP CA . 18642 1 48 . 1 1 7 7 TRP CB C 13 29.9690 0.400 . 1 . . . A 421 TRP CB . 18642 1 49 . 1 1 7 7 TRP CD1 C 13 127.0400 0.400 . 1 . . . A 421 TRP CD1 . 18642 1 50 . 1 1 7 7 TRP CE3 C 13 121.1230 0.400 . 1 . . . A 421 TRP CE3 . 18642 1 51 . 1 1 7 7 TRP CZ2 C 13 114.7110 0.400 . 1 . . . A 421 TRP CZ2 . 18642 1 52 . 1 1 7 7 TRP CZ3 C 13 122.2730 0.400 . 1 . . . A 421 TRP CZ3 . 18642 1 53 . 1 1 7 7 TRP CH2 C 13 124.8400 0.400 . 1 . . . A 421 TRP CH2 . 18642 1 54 . 1 1 7 7 TRP N N 15 122.2520 0.400 . 1 . . . A 421 TRP N . 18642 1 55 . 1 1 7 7 TRP NE1 N 15 129.4400 0.400 . 1 . . . A 421 TRP NE1 . 18642 1 56 . 1 1 8 8 ASP H H 1 8.1160 0.025 . 1 . . . A 422 ASP H . 18642 1 57 . 1 1 8 8 ASP HA H 1 4.4930 0.025 . 1 . . . A 422 ASP HA . 18642 1 58 . 1 1 8 8 ASP HB2 H 1 2.4970 0.025 . 2 . . . A 422 ASP HB2 . 18642 1 59 . 1 1 8 8 ASP HB3 H 1 2.4120 0.025 . 2 . . . A 422 ASP HB3 . 18642 1 60 . 1 1 8 8 ASP C C 13 175.7860 0.400 . 1 . . . A 422 ASP C . 18642 1 61 . 1 1 8 8 ASP CA C 13 53.8200 0.400 . 1 . . . A 422 ASP CA . 18642 1 62 . 1 1 8 8 ASP CB C 13 41.0490 0.400 . 1 . . . A 422 ASP CB . 18642 1 63 . 1 1 8 8 ASP N N 15 121.7220 0.400 . 1 . . . A 422 ASP N . 18642 1 64 . 1 1 9 9 GLU H H 1 8.1100 0.025 . 1 . . . A 423 GLU H . 18642 1 65 . 1 1 9 9 GLU HA H 1 4.0980 0.025 . 1 . . . A 423 GLU HA . 18642 1 66 . 1 1 9 9 GLU HB2 H 1 2.0530 0.025 . 2 . . . A 423 GLU HB2 . 18642 1 67 . 1 1 9 9 GLU HB3 H 1 1.9400 0.025 . 2 . . . A 423 GLU HB3 . 18642 1 68 . 1 1 9 9 GLU HG2 H 1 2.2570 0.025 . 2 . . . A 423 GLU HG2 . 18642 1 69 . 1 1 9 9 GLU C C 13 176.2070 0.400 . 1 . . . A 423 GLU C . 18642 1 70 . 1 1 9 9 GLU CA C 13 57.2830 0.400 . 1 . . . A 423 GLU CA . 18642 1 71 . 1 1 9 9 GLU CB C 13 30.0080 0.400 . 1 . . . A 423 GLU CB . 18642 1 72 . 1 1 9 9 GLU CG C 13 36.2320 0.400 . 1 . . . A 423 GLU CG . 18642 1 73 . 1 1 9 9 GLU N N 15 121.7260 0.400 . 1 . . . A 423 GLU N . 18642 1 74 . 1 1 10 10 ALA H H 1 8.2420 0.025 . 1 . . . A 424 ALA H . 18642 1 75 . 1 1 10 10 ALA HA H 1 4.2900 0.025 . 1 . . . A 424 ALA HA . 18642 1 76 . 1 1 10 10 ALA HB1 H 1 1.4080 0.025 . 1 . . . A 424 ALA HB1 . 18642 1 77 . 1 1 10 10 ALA HB2 H 1 1.4080 0.025 . 1 . . . A 424 ALA HB2 . 18642 1 78 . 1 1 10 10 ALA HB3 H 1 1.4080 0.025 . 1 . . . A 424 ALA HB3 . 18642 1 79 . 1 1 10 10 ALA C C 13 180.0430 0.400 . 1 . . . A 424 ALA C . 18642 1 80 . 1 1 10 10 ALA CA C 13 52.7480 0.400 . 1 . . . A 424 ALA CA . 18642 1 81 . 1 1 10 10 ALA CB C 13 19.2750 0.400 . 1 . . . A 424 ALA CB . 18642 1 82 . 1 1 10 10 ALA N N 15 123.6510 0.400 . 1 . . . A 424 ALA N . 18642 1 83 . 1 1 11 11 SER H H 1 8.0700 0.025 . 1 . . . A 425 SER H . 18642 1 84 . 1 1 11 11 SER HA H 1 4.3940 0.025 . 1 . . . A 425 SER HA . 18642 1 85 . 1 1 11 11 SER HB2 H 1 3.8710 0.025 . 2 . . . A 425 SER HB2 . 18642 1 86 . 1 1 11 11 SER CA C 13 58.8790 0.400 . 1 . . . A 425 SER CA . 18642 1 87 . 1 1 11 11 SER CB C 13 63.5070 0.400 . 1 . . . A 425 SER CB . 18642 1 88 . 1 1 11 11 SER N N 15 113.8830 0.400 . 1 . . . A 425 SER N . 18642 1 89 . 1 1 12 12 ASN H H 1 8.2760 0.025 . 1 . . . A 426 ASN H . 18642 1 90 . 1 1 12 12 ASN HA H 1 4.7290 0.025 . 1 . . . A 426 ASN HA . 18642 1 91 . 1 1 12 12 ASN HB2 H 1 2.8510 0.025 . 2 . . . A 426 ASN HB2 . 18642 1 92 . 1 1 12 12 ASN HB3 H 1 2.7710 0.025 . 2 . . . A 426 ASN HB3 . 18642 1 93 . 1 1 12 12 ASN HD21 H 1 7.5780 0.025 . 2 . . . A 426 ASN HD21 . 18642 1 94 . 1 1 12 12 ASN HD22 H 1 6.8610 0.025 . 2 . . . A 426 ASN HD22 . 18642 1 95 . 1 1 12 12 ASN CA C 13 53.3400 0.400 . 1 . . . A 426 ASN CA . 18642 1 96 . 1 1 12 12 ASN CB C 13 38.7280 0.400 . 1 . . . A 426 ASN CB . 18642 1 97 . 1 1 12 12 ASN N N 15 120.5660 0.400 . 1 . . . A 426 ASN N . 18642 1 98 . 1 1 12 12 ASN ND2 N 15 112.7700 0.400 . 1 . . . A 426 ASN ND2 . 18642 1 99 . 1 1 13 13 VAL H H 1 7.9500 0.025 . 1 . . . A 427 VAL H . 18642 1 100 . 1 1 13 13 VAL HA H 1 4.1760 0.025 . 1 . . . A 427 VAL HA . 18642 1 101 . 1 1 13 13 VAL HB H 1 2.1190 0.025 . 1 . . . A 427 VAL HB . 18642 1 102 . 1 1 13 13 VAL HG21 H 1 0.9320 0.025 . 2 . . . A 427 VAL HG21 . 18642 1 103 . 1 1 13 13 VAL HG22 H 1 0.9320 0.025 . 2 . . . A 427 VAL HG22 . 18642 1 104 . 1 1 13 13 VAL HG23 H 1 0.9320 0.025 . 2 . . . A 427 VAL HG23 . 18642 1 105 . 1 1 13 13 VAL CA C 13 62.3290 0.400 . 1 . . . A 427 VAL CA . 18642 1 106 . 1 1 13 13 VAL CB C 13 32.6260 0.400 . 1 . . . A 427 VAL CB . 18642 1 107 . 1 1 13 13 VAL CG2 C 13 20.9200 0.400 . 2 . . . A 427 VAL CG2 . 18642 1 108 . 1 1 13 13 VAL N N 15 119.3900 0.400 . 1 . . . A 427 VAL N . 18642 1 109 . 1 1 14 14 THR H H 1 8.2180 0.025 . 1 . . . A 428 THR H . 18642 1 110 . 1 1 14 14 THR HA H 1 4.3590 0.025 . 1 . . . A 428 THR HA . 18642 1 111 . 1 1 14 14 THR HB H 1 4.1660 0.025 . 1 . . . A 428 THR HB . 18642 1 112 . 1 1 14 14 THR HG21 H 1 1.2000 0.025 . 1 . . . A 428 THR HG21 . 18642 1 113 . 1 1 14 14 THR HG22 H 1 1.2000 0.025 . 1 . . . A 428 THR HG22 . 18642 1 114 . 1 1 14 14 THR HG23 H 1 1.2000 0.025 . 1 . . . A 428 THR HG23 . 18642 1 115 . 1 1 14 14 THR CA C 13 62.2300 0.400 . 1 . . . A 428 THR CA . 18642 1 116 . 1 1 14 14 THR CB C 13 69.5610 0.400 . 1 . . . A 428 THR CB . 18642 1 117 . 1 1 14 14 THR CG2 C 13 22.0200 0.400 . 1 . . . A 428 THR CG2 . 18642 1 118 . 1 1 14 14 THR N N 15 118.2030 0.400 . 1 . . . A 428 THR N . 18642 1 119 . 1 1 15 15 ILE H H 1 8.1350 0.025 . 1 . . . A 429 ILE H . 18642 1 120 . 1 1 15 15 ILE HA H 1 4.1870 0.025 . 1 . . . A 429 ILE HA . 18642 1 121 . 1 1 15 15 ILE HB H 1 1.8640 0.025 . 1 . . . A 429 ILE HB . 18642 1 122 . 1 1 15 15 ILE HG12 H 1 1.4810 0.025 . 2 . . . A 429 ILE HG12 . 18642 1 123 . 1 1 15 15 ILE HG13 H 1 1.1700 0.025 . 2 . . . A 429 ILE HG13 . 18642 1 124 . 1 1 15 15 ILE HG21 H 1 0.9000 0.025 . 1 . . . A 429 ILE HG21 . 18642 1 125 . 1 1 15 15 ILE HG22 H 1 0.9000 0.025 . 1 . . . A 429 ILE HG22 . 18642 1 126 . 1 1 15 15 ILE HG23 H 1 0.9000 0.025 . 1 . . . A 429 ILE HG23 . 18642 1 127 . 1 1 15 15 ILE HD11 H 1 0.8570 0.025 . 1 . . . A 429 ILE HD11 . 18642 1 128 . 1 1 15 15 ILE HD12 H 1 0.8570 0.025 . 1 . . . A 429 ILE HD12 . 18642 1 129 . 1 1 15 15 ILE HD13 H 1 0.8570 0.025 . 1 . . . A 429 ILE HD13 . 18642 1 130 . 1 1 15 15 ILE CA C 13 60.8990 0.400 . 1 . . . A 429 ILE CA . 18642 1 131 . 1 1 15 15 ILE CB C 13 38.7150 0.400 . 1 . . . A 429 ILE CB . 18642 1 132 . 1 1 15 15 ILE CG1 C 13 27.0880 0.400 . 1 . . . A 429 ILE CG1 . 18642 1 133 . 1 1 15 15 ILE CG2 C 13 17.5150 0.400 . 1 . . . A 429 ILE CG2 . 18642 1 134 . 1 1 15 15 ILE CD1 C 13 12.7200 0.400 . 1 . . . A 429 ILE CD1 . 18642 1 135 . 1 1 15 15 ILE N N 15 124.0640 0.400 . 1 . . . A 429 ILE N . 18642 1 136 . 1 1 16 16 LYS H H 1 8.4040 0.025 . 1 . . . A 430 LYS H . 18642 1 137 . 1 1 16 16 LYS HA H 1 4.4360 0.025 . 1 . . . A 430 LYS HA . 18642 1 138 . 1 1 16 16 LYS HB2 H 1 1.8430 0.025 . 2 . . . A 430 LYS HB2 . 18642 1 139 . 1 1 16 16 LYS HB3 H 1 1.7720 0.025 . 2 . . . A 430 LYS HB3 . 18642 1 140 . 1 1 16 16 LYS HG2 H 1 1.4600 0.025 . 2 . . . A 430 LYS HG2 . 18642 1 141 . 1 1 16 16 LYS HG3 H 1 1.3960 0.025 . 2 . . . A 430 LYS HG3 . 18642 1 142 . 1 1 16 16 LYS HD2 H 1 1.6890 0.025 . 2 . . . A 430 LYS HD2 . 18642 1 143 . 1 1 16 16 LYS HE2 H 1 3.0230 0.025 . 2 . . . A 430 LYS HE2 . 18642 1 144 . 1 1 16 16 LYS HE3 H 1 1.4060 0.025 . 2 . . . A 430 LYS HE3 . 18642 1 145 . 1 1 16 16 LYS CA C 13 55.8800 0.400 . 1 . . . A 430 LYS CA . 18642 1 146 . 1 1 16 16 LYS CB C 13 33.3870 0.400 . 1 . . . A 430 LYS CB . 18642 1 147 . 1 1 16 16 LYS CG C 13 24.6600 0.400 . 1 . . . A 430 LYS CG . 18642 1 148 . 1 1 16 16 LYS CD C 13 29.0460 0.400 . 1 . . . A 430 LYS CD . 18642 1 149 . 1 1 16 16 LYS CE C 13 42.1940 0.400 . 1 . . . A 430 LYS CE . 18642 1 150 . 1 1 16 16 LYS N N 15 126.2890 0.400 . 1 . . . A 430 LYS N . 18642 1 151 . 1 1 17 17 VAL H H 1 8.2800 0.025 . 1 . . . A 431 VAL H . 18642 1 152 . 1 1 17 17 VAL HA H 1 4.2960 0.025 . 1 . . . A 431 VAL HA . 18642 1 153 . 1 1 17 17 VAL HB H 1 2.1730 0.025 . 1 . . . A 431 VAL HB . 18642 1 154 . 1 1 17 17 VAL HG11 H 1 1.0100 0.025 . 2 . . . A 431 VAL HG11 . 18642 1 155 . 1 1 17 17 VAL HG12 H 1 1.0100 0.025 . 2 . . . A 431 VAL HG12 . 18642 1 156 . 1 1 17 17 VAL HG13 H 1 1.0100 0.025 . 2 . . . A 431 VAL HG13 . 18642 1 157 . 1 1 17 17 VAL CA C 13 62.3840 0.400 . 1 . . . A 431 VAL CA . 18642 1 158 . 1 1 17 17 VAL CB C 13 33.2740 0.400 . 1 . . . A 431 VAL CB . 18642 1 159 . 1 1 17 17 VAL CG1 C 13 21.1270 0.400 . 2 . . . A 431 VAL CG1 . 18642 1 160 . 1 1 17 17 VAL N N 15 122.1970 0.400 . 1 . . . A 431 VAL N . 18642 1 161 . 1 1 18 18 SER HA H 1 4.4860 0.025 . 1 . . . A 432 SER HA . 18642 1 162 . 1 1 18 18 SER HB2 H 1 3.9010 0.025 . 2 . . . A 432 SER HB2 . 18642 1 163 . 1 1 18 18 SER C C 13 173.7770 0.400 . 1 . . . A 432 SER C . 18642 1 164 . 1 1 18 18 SER CA C 13 58.6500 0.400 . 1 . . . A 432 SER CA . 18642 1 165 . 1 1 18 18 SER CB C 13 64.5340 0.400 . 1 . . . A 432 SER CB . 18642 1 166 . 1 1 19 19 THR H H 1 7.8300 0.025 . 1 . . . A 433 THR H . 18642 1 167 . 1 1 19 19 THR HA H 1 5.4520 0.025 . 1 . . . A 433 THR HA . 18642 1 168 . 1 1 19 19 THR HB H 1 3.9720 0.025 . 1 . . . A 433 THR HB . 18642 1 169 . 1 1 19 19 THR HG21 H 1 1.1290 0.025 . 1 . . . A 433 THR HG21 . 18642 1 170 . 1 1 19 19 THR HG22 H 1 1.1290 0.025 . 1 . . . A 433 THR HG22 . 18642 1 171 . 1 1 19 19 THR HG23 H 1 1.1290 0.025 . 1 . . . A 433 THR HG23 . 18642 1 172 . 1 1 19 19 THR C C 13 174.1140 0.400 . 1 . . . A 433 THR C . 18642 1 173 . 1 1 19 19 THR CA C 13 60.6410 0.400 . 1 . . . A 433 THR CA . 18642 1 174 . 1 1 19 19 THR CB C 13 72.1800 0.400 . 1 . . . A 433 THR CB . 18642 1 175 . 1 1 19 19 THR CG2 C 13 21.9450 0.400 . 1 . . . A 433 THR CG2 . 18642 1 176 . 1 1 19 19 THR N N 15 114.3040 0.400 . 1 . . . A 433 THR N . 18642 1 177 . 1 1 20 20 LYS H H 1 8.8870 0.025 . 1 . . . A 434 LYS H . 18642 1 178 . 1 1 20 20 LYS HA H 1 4.7090 0.025 . 1 . . . A 434 LYS HA . 18642 1 179 . 1 1 20 20 LYS HB2 H 1 1.4670 0.025 . 2 . . . A 434 LYS HB2 . 18642 1 180 . 1 1 20 20 LYS HB3 H 1 1.3450 0.025 . 2 . . . A 434 LYS HB3 . 18642 1 181 . 1 1 20 20 LYS HG2 H 1 1.1010 0.025 . 2 . . . A 434 LYS HG2 . 18642 1 182 . 1 1 20 20 LYS HG3 H 1 0.7770 0.025 . 2 . . . A 434 LYS HG3 . 18642 1 183 . 1 1 20 20 LYS HD2 H 1 1.0060 0.025 . 2 . . . A 434 LYS HD2 . 18642 1 184 . 1 1 20 20 LYS HD3 H 1 -0.0980 0.025 . 2 . . . A 434 LYS HD3 . 18642 1 185 . 1 1 20 20 LYS HE2 H 1 2.4250 0.025 . 2 . . . A 434 LYS HE2 . 18642 1 186 . 1 1 20 20 LYS HE3 H 1 1.9880 0.025 . 2 . . . A 434 LYS HE3 . 18642 1 187 . 1 1 20 20 LYS CA C 13 54.4000 0.400 . 1 . . . A 434 LYS CA . 18642 1 188 . 1 1 20 20 LYS CB C 13 36.9590 0.400 . 1 . . . A 434 LYS CB . 18642 1 189 . 1 1 20 20 LYS CG C 13 26.3810 0.400 . 1 . . . A 434 LYS CG . 18642 1 190 . 1 1 20 20 LYS CD C 13 29.8000 0.400 . 1 . . . A 434 LYS CD . 18642 1 191 . 1 1 20 20 LYS CE C 13 42.2330 0.400 . 1 . . . A 434 LYS CE . 18642 1 192 . 1 1 20 20 LYS N N 15 122.1270 0.400 . 1 . . . A 434 LYS N . 18642 1 193 . 1 1 21 21 PRO HA H 1 4.2600 0.025 . 1 . . . A 435 PRO HA . 18642 1 194 . 1 1 21 21 PRO HB2 H 1 1.8320 0.025 . 2 . . . A 435 PRO HB2 . 18642 1 195 . 1 1 21 21 PRO HB3 H 1 1.3070 0.025 . 2 . . . A 435 PRO HB3 . 18642 1 196 . 1 1 21 21 PRO HG2 H 1 1.9350 0.025 . 2 . . . A 435 PRO HG2 . 18642 1 197 . 1 1 21 21 PRO HG3 H 1 1.8150 0.025 . 2 . . . A 435 PRO HG3 . 18642 1 198 . 1 1 21 21 PRO HD2 H 1 3.6920 0.025 . 2 . . . A 435 PRO HD2 . 18642 1 199 . 1 1 21 21 PRO HD3 H 1 3.4120 0.025 . 2 . . . A 435 PRO HD3 . 18642 1 200 . 1 1 21 21 PRO C C 13 175.2920 0.400 . 1 . . . A 435 PRO C . 18642 1 201 . 1 1 21 21 PRO CA C 13 60.7740 0.400 . 1 . . . A 435 PRO CA . 18642 1 202 . 1 1 21 21 PRO CB C 13 30.9130 0.400 . 1 . . . A 435 PRO CB . 18642 1 203 . 1 1 21 21 PRO CG C 13 27.1810 0.400 . 1 . . . A 435 PRO CG . 18642 1 204 . 1 1 21 21 PRO CD C 13 50.1540 0.400 . 1 . . . A 435 PRO CD . 18642 1 205 . 1 1 22 22 CYS H H 1 7.7900 0.025 . 1 . . . A 436 CYS H . 18642 1 206 . 1 1 22 22 CYS HA H 1 3.4770 0.025 . 1 . . . A 436 CYS HA . 18642 1 207 . 1 1 22 22 CYS HB2 H 1 3.1100 0.025 . 2 . . . A 436 CYS HB2 . 18642 1 208 . 1 1 22 22 CYS CA C 13 56.9400 0.400 . 1 . . . A 436 CYS CA . 18642 1 209 . 1 1 22 22 CYS CB C 13 31.6900 0.400 . 1 . . . A 436 CYS CB . 18642 1 210 . 1 1 22 22 CYS N N 15 125.2270 0.400 . 1 . . . A 436 CYS N . 18642 1 211 . 1 1 23 23 PRO HA H 1 3.8140 0.025 . 1 . . . A 437 PRO HA . 18642 1 212 . 1 1 23 23 PRO HB2 H 1 2.2250 0.025 . 2 . . . A 437 PRO HB2 . 18642 1 213 . 1 1 23 23 PRO HB3 H 1 1.5000 0.025 . 2 . . . A 437 PRO HB3 . 18642 1 214 . 1 1 23 23 PRO HG2 H 1 1.4100 0.025 . 2 . . . A 437 PRO HG2 . 18642 1 215 . 1 1 23 23 PRO HG3 H 1 1.2840 0.025 . 2 . . . A 437 PRO HG3 . 18642 1 216 . 1 1 23 23 PRO HD2 H 1 2.0560 0.025 . 2 . . . A 437 PRO HD2 . 18642 1 217 . 1 1 23 23 PRO HD3 H 1 1.6960 0.025 . 2 . . . A 437 PRO HD3 . 18642 1 218 . 1 1 23 23 PRO C C 13 176.3990 0.400 . 1 . . . A 437 PRO C . 18642 1 219 . 1 1 23 23 PRO CA C 13 64.2370 0.400 . 1 . . . A 437 PRO CA . 18642 1 220 . 1 1 23 23 PRO CB C 13 32.5340 0.400 . 1 . . . A 437 PRO CB . 18642 1 221 . 1 1 23 23 PRO CG C 13 27.2880 0.400 . 1 . . . A 437 PRO CG . 18642 1 222 . 1 1 23 23 PRO CD C 13 49.2170 0.400 . 1 . . . A 437 PRO CD . 18642 1 223 . 1 1 24 24 LYS H H 1 8.3600 0.025 . 1 . . . A 438 LYS H . 18642 1 224 . 1 1 24 24 LYS HA H 1 3.9760 0.025 . 1 . . . A 438 LYS HA . 18642 1 225 . 1 1 24 24 LYS HB2 H 1 1.4330 0.025 . 2 . . . A 438 LYS HB2 . 18642 1 226 . 1 1 24 24 LYS HB3 H 1 0.4040 0.025 . 2 . . . A 438 LYS HB3 . 18642 1 227 . 1 1 24 24 LYS HG2 H 1 0.8620 0.025 . 2 . . . A 438 LYS HG2 . 18642 1 228 . 1 1 24 24 LYS HG3 H 1 0.7850 0.025 . 2 . . . A 438 LYS HG3 . 18642 1 229 . 1 1 24 24 LYS HD2 H 1 1.6050 0.025 . 2 . . . A 438 LYS HD2 . 18642 1 230 . 1 1 24 24 LYS HD3 H 1 1.3150 0.025 . 2 . . . A 438 LYS HD3 . 18642 1 231 . 1 1 24 24 LYS HE2 H 1 2.7550 0.025 . 2 . . . A 438 LYS HE2 . 18642 1 232 . 1 1 24 24 LYS C C 13 176.9160 0.400 . 1 . . . A 438 LYS C . 18642 1 233 . 1 1 24 24 LYS CA C 13 57.5540 0.400 . 1 . . . A 438 LYS CA . 18642 1 234 . 1 1 24 24 LYS CB C 13 33.3740 0.400 . 1 . . . A 438 LYS CB . 18642 1 235 . 1 1 24 24 LYS CG C 13 24.7680 0.400 . 1 . . . A 438 LYS CG . 18642 1 236 . 1 1 24 24 LYS CD C 13 28.9690 0.400 . 1 . . . A 438 LYS CD . 18642 1 237 . 1 1 24 24 LYS CE C 13 42.1960 0.400 . 1 . . . A 438 LYS CE . 18642 1 238 . 1 1 24 24 LYS N N 15 118.2390 0.400 . 1 . . . A 438 LYS N . 18642 1 239 . 1 1 25 25 CYS H H 1 8.3360 0.025 . 1 . . . A 439 CYS H . 18642 1 240 . 1 1 25 25 CYS HA H 1 4.7590 0.025 . 1 . . . A 439 CYS HA . 18642 1 241 . 1 1 25 25 CYS HB2 H 1 3.2020 0.025 . 2 . . . A 439 CYS HB2 . 18642 1 242 . 1 1 25 25 CYS HB3 H 1 2.8890 0.025 . 2 . . . A 439 CYS HB3 . 18642 1 243 . 1 1 25 25 CYS C C 13 176.5940 0.400 . 1 . . . A 439 CYS C . 18642 1 244 . 1 1 25 25 CYS CA C 13 59.3330 0.400 . 1 . . . A 439 CYS CA . 18642 1 245 . 1 1 25 25 CYS CB C 13 31.5550 0.400 . 1 . . . A 439 CYS CB . 18642 1 246 . 1 1 25 25 CYS N N 15 118.6630 0.400 . 1 . . . A 439 CYS N . 18642 1 247 . 1 1 26 26 ARG H H 1 8.1080 0.025 . 1 . . . A 440 ARG H . 18642 1 248 . 1 1 26 26 ARG HA H 1 3.9710 0.025 . 1 . . . A 440 ARG HA . 18642 1 249 . 1 1 26 26 ARG HB2 H 1 2.1780 0.025 . 2 . . . A 440 ARG HB2 . 18642 1 250 . 1 1 26 26 ARG HB3 H 1 1.9850 0.025 . 2 . . . A 440 ARG HB3 . 18642 1 251 . 1 1 26 26 ARG HG2 H 1 1.4790 0.025 . 2 . . . A 440 ARG HG2 . 18642 1 252 . 1 1 26 26 ARG HG3 H 1 1.3590 0.025 . 2 . . . A 440 ARG HG3 . 18642 1 253 . 1 1 26 26 ARG HD2 H 1 3.0370 0.025 . 2 . . . A 440 ARG HD2 . 18642 1 254 . 1 1 26 26 ARG HD3 H 1 2.9910 0.025 . 2 . . . A 440 ARG HD3 . 18642 1 255 . 1 1 26 26 ARG C C 13 175.2700 0.400 . 1 . . . A 440 ARG C . 18642 1 256 . 1 1 26 26 ARG CA C 13 57.1830 0.400 . 1 . . . A 440 ARG CA . 18642 1 257 . 1 1 26 26 ARG CB C 13 26.2330 0.400 . 1 . . . A 440 ARG CB . 18642 1 258 . 1 1 26 26 ARG CG C 13 26.4190 0.400 . 1 . . . A 440 ARG CG . 18642 1 259 . 1 1 26 26 ARG CD C 13 42.2220 0.400 . 1 . . . A 440 ARG CD . 18642 1 260 . 1 1 26 26 ARG N N 15 116.9570 0.400 . 1 . . . A 440 ARG N . 18642 1 261 . 1 1 27 27 THR H H 1 8.6800 0.025 . 1 . . . A 441 THR H . 18642 1 262 . 1 1 27 27 THR HA H 1 4.3740 0.025 . 1 . . . A 441 THR HA . 18642 1 263 . 1 1 27 27 THR HB H 1 4.0340 0.025 . 1 . . . A 441 THR HB . 18642 1 264 . 1 1 27 27 THR HG21 H 1 1.2850 0.025 . 1 . . . A 441 THR HG21 . 18642 1 265 . 1 1 27 27 THR HG22 H 1 1.2850 0.025 . 1 . . . A 441 THR HG22 . 18642 1 266 . 1 1 27 27 THR HG23 H 1 1.2850 0.025 . 1 . . . A 441 THR HG23 . 18642 1 267 . 1 1 27 27 THR CA C 13 63.2290 0.400 . 1 . . . A 441 THR CA . 18642 1 268 . 1 1 27 27 THR CB C 13 68.8470 0.400 . 1 . . . A 441 THR CB . 18642 1 269 . 1 1 27 27 THR CG2 C 13 21.0230 0.400 . 1 . . . A 441 THR CG2 . 18642 1 270 . 1 1 27 27 THR N N 15 122.1420 0.400 . 1 . . . A 441 THR N . 18642 1 271 . 1 1 28 28 PRO HA H 1 4.1560 0.025 . 1 . . . A 442 PRO HA . 18642 1 272 . 1 1 28 28 PRO HB2 H 1 2.2020 0.025 . 2 . . . A 442 PRO HB2 . 18642 1 273 . 1 1 28 28 PRO HB3 H 1 1.9410 0.025 . 2 . . . A 442 PRO HB3 . 18642 1 274 . 1 1 28 28 PRO HG2 H 1 2.2040 0.025 . 2 . . . A 442 PRO HG2 . 18642 1 275 . 1 1 28 28 PRO HG3 H 1 1.9420 0.025 . 2 . . . A 442 PRO HG3 . 18642 1 276 . 1 1 28 28 PRO HD2 H 1 4.2270 0.025 . 2 . . . A 442 PRO HD2 . 18642 1 277 . 1 1 28 28 PRO HD3 H 1 3.7830 0.025 . 2 . . . A 442 PRO HD3 . 18642 1 278 . 1 1 28 28 PRO C C 13 176.2230 0.400 . 1 . . . A 442 PRO C . 18642 1 279 . 1 1 28 28 PRO CA C 13 64.2190 0.400 . 1 . . . A 442 PRO CA . 18642 1 280 . 1 1 28 28 PRO CB C 13 31.8000 0.400 . 1 . . . A 442 PRO CB . 18642 1 281 . 1 1 28 28 PRO CG C 13 28.0870 0.400 . 1 . . . A 442 PRO CG . 18642 1 282 . 1 1 28 28 PRO CD C 13 51.9280 0.400 . 1 . . . A 442 PRO CD . 18642 1 283 . 1 1 29 29 THR H H 1 9.1100 0.025 . 1 . . . A 443 THR H . 18642 1 284 . 1 1 29 29 THR HA H 1 4.7300 0.025 . 1 . . . A 443 THR HA . 18642 1 285 . 1 1 29 29 THR HB H 1 4.6900 0.025 . 1 . . . A 443 THR HB . 18642 1 286 . 1 1 29 29 THR HG21 H 1 1.5540 0.025 . 1 . . . A 443 THR HG21 . 18642 1 287 . 1 1 29 29 THR HG22 H 1 1.5540 0.025 . 1 . . . A 443 THR HG22 . 18642 1 288 . 1 1 29 29 THR HG23 H 1 1.5540 0.025 . 1 . . . A 443 THR HG23 . 18642 1 289 . 1 1 29 29 THR C C 13 172.2210 0.400 . 1 . . . A 443 THR C . 18642 1 290 . 1 1 29 29 THR CA C 13 62.5240 0.400 . 1 . . . A 443 THR CA . 18642 1 291 . 1 1 29 29 THR CB C 13 71.5650 0.400 . 1 . . . A 443 THR CB . 18642 1 292 . 1 1 29 29 THR CG2 C 13 21.1410 0.400 . 1 . . . A 443 THR CG2 . 18642 1 293 . 1 1 29 29 THR N N 15 122.8540 0.400 . 1 . . . A 443 THR N . 18642 1 294 . 1 1 30 30 GLU H H 1 8.7300 0.025 . 1 . . . A 444 GLU H . 18642 1 295 . 1 1 30 30 GLU HA H 1 4.9330 0.025 . 1 . . . A 444 GLU HA . 18642 1 296 . 1 1 30 30 GLU HB2 H 1 1.9870 0.025 . 2 . . . A 444 GLU HB2 . 18642 1 297 . 1 1 30 30 GLU HB3 H 1 1.8820 0.025 . 2 . . . A 444 GLU HB3 . 18642 1 298 . 1 1 30 30 GLU HG2 H 1 2.2570 0.025 . 2 . . . A 444 GLU HG2 . 18642 1 299 . 1 1 30 30 GLU HG3 H 1 2.6360 0.025 . 2 . . . A 444 GLU HG3 . 18642 1 300 . 1 1 30 30 GLU C C 13 175.3080 0.400 . 1 . . . A 444 GLU C . 18642 1 301 . 1 1 30 30 GLU CA C 13 55.0000 0.400 . 1 . . . A 444 GLU CA . 18642 1 302 . 1 1 30 30 GLU CB C 13 31.6990 0.400 . 1 . . . A 444 GLU CB . 18642 1 303 . 1 1 30 30 GLU CG C 13 36.9200 0.400 . 1 . . . A 444 GLU CG . 18642 1 304 . 1 1 30 30 GLU N N 15 126.0540 0.400 . 1 . . . A 444 GLU N . 18642 1 305 . 1 1 31 31 ARG H H 1 8.1800 0.025 . 1 . . . A 445 ARG H . 18642 1 306 . 1 1 31 31 ARG HA H 1 3.7130 0.025 . 1 . . . A 445 ARG HA . 18642 1 307 . 1 1 31 31 ARG HB2 H 1 0.8830 0.025 . 2 . . . A 445 ARG HB2 . 18642 1 308 . 1 1 31 31 ARG HB3 H 1 0.2150 0.025 . 2 . . . A 445 ARG HB3 . 18642 1 309 . 1 1 31 31 ARG HG2 H 1 0.7840 0.025 . 2 . . . A 445 ARG HG2 . 18642 1 310 . 1 1 31 31 ARG HG3 H 1 0.6090 0.025 . 2 . . . A 445 ARG HG3 . 18642 1 311 . 1 1 31 31 ARG HD2 H 1 2.0930 0.025 . 2 . . . A 445 ARG HD2 . 18642 1 312 . 1 1 31 31 ARG HD3 H 1 1.6310 0.025 . 2 . . . A 445 ARG HD3 . 18642 1 313 . 1 1 31 31 ARG C C 13 175.2470 0.400 . 1 . . . A 445 ARG C . 18642 1 314 . 1 1 31 31 ARG CA C 13 56.2150 0.400 . 1 . . . A 445 ARG CA . 18642 1 315 . 1 1 31 31 ARG CB C 13 30.7970 0.400 . 1 . . . A 445 ARG CB . 18642 1 316 . 1 1 31 31 ARG CG C 13 26.6400 0.400 . 1 . . . A 445 ARG CG . 18642 1 317 . 1 1 31 31 ARG CD C 13 43.1330 0.400 . 1 . . . A 445 ARG CD . 18642 1 318 . 1 1 31 31 ARG N N 15 123.5580 0.400 . 1 . . . A 445 ARG N . 18642 1 319 . 1 1 32 32 ASP H H 1 8.4870 0.025 . 1 . . . A 446 ASP H . 18642 1 320 . 1 1 32 32 ASP HA H 1 4.6580 0.025 . 1 . . . A 446 ASP HA . 18642 1 321 . 1 1 32 32 ASP HB2 H 1 2.6460 0.025 . 2 . . . A 446 ASP HB2 . 18642 1 322 . 1 1 32 32 ASP HB3 H 1 2.4680 0.025 . 2 . . . A 446 ASP HB3 . 18642 1 323 . 1 1 32 32 ASP C C 13 176.0480 0.400 . 1 . . . A 446 ASP C . 18642 1 324 . 1 1 32 32 ASP CA C 13 52.9000 0.400 . 1 . . . A 446 ASP CA . 18642 1 325 . 1 1 32 32 ASP CB C 13 41.3650 0.400 . 1 . . . A 446 ASP CB . 18642 1 326 . 1 1 32 32 ASP N N 15 126.5900 0.400 . 1 . . . A 446 ASP N . 18642 1 327 . 1 1 33 33 GLY H H 1 8.0470 0.025 . 1 . . . A 447 GLY H . 18642 1 328 . 1 1 33 33 GLY HA2 H 1 3.7460 0.025 . 2 . . . A 447 GLY HA2 . 18642 1 329 . 1 1 33 33 GLY HA3 H 1 3.8400 0.025 . 2 . . . A 447 GLY HA3 . 18642 1 330 . 1 1 33 33 GLY C C 13 174.2200 0.400 . 1 . . . A 447 GLY C . 18642 1 331 . 1 1 33 33 GLY CA C 13 45.8320 0.400 . 1 . . . A 447 GLY CA . 18642 1 332 . 1 1 33 33 GLY N N 15 111.2120 0.400 . 1 . . . A 447 GLY N . 18642 1 333 . 1 1 34 34 GLY H H 1 8.3800 0.025 . 1 . . . A 448 GLY H . 18642 1 334 . 1 1 34 34 GLY HA2 H 1 3.6500 0.025 . 2 . . . A 448 GLY HA2 . 18642 1 335 . 1 1 34 34 GLY HA3 H 1 3.9500 0.025 . 2 . . . A 448 GLY HA3 . 18642 1 336 . 1 1 34 34 GLY C C 13 174.0950 0.400 . 1 . . . A 448 GLY C . 18642 1 337 . 1 1 34 34 GLY CA C 13 45.2670 0.400 . 1 . . . A 448 GLY CA . 18642 1 338 . 1 1 34 34 GLY N N 15 108.6550 0.400 . 1 . . . A 448 GLY N . 18642 1 339 . 1 1 35 35 CYS H H 1 7.8310 0.025 . 1 . . . A 449 CYS H . 18642 1 340 . 1 1 35 35 CYS HA H 1 4.0130 0.025 . 1 . . . A 449 CYS HA . 18642 1 341 . 1 1 35 35 CYS HB2 H 1 2.8420 0.025 . 2 . . . A 449 CYS HB2 . 18642 1 342 . 1 1 35 35 CYS HB3 H 1 2.7090 0.025 . 2 . . . A 449 CYS HB3 . 18642 1 343 . 1 1 35 35 CYS C C 13 174.8670 0.400 . 1 . . . A 449 CYS C . 18642 1 344 . 1 1 35 35 CYS CA C 13 59.2600 0.400 . 1 . . . A 449 CYS CA . 18642 1 345 . 1 1 35 35 CYS CB C 13 28.1330 0.400 . 1 . . . A 449 CYS CB . 18642 1 346 . 1 1 35 35 CYS N N 15 120.5670 0.400 . 1 . . . A 449 CYS N . 18642 1 347 . 1 1 36 36 MET H H 1 8.9200 0.025 . 1 . . . A 450 MET H . 18642 1 348 . 1 1 36 36 MET HA H 1 4.5510 0.025 . 1 . . . A 450 MET HA . 18642 1 349 . 1 1 36 36 MET HB2 H 1 3.0560 0.025 . 2 . . . A 450 MET HB2 . 18642 1 350 . 1 1 36 36 MET HB3 H 1 2.7210 0.025 . 2 . . . A 450 MET HB3 . 18642 1 351 . 1 1 36 36 MET HG2 H 1 2.8540 0.025 . 2 . . . A 450 MET HG2 . 18642 1 352 . 1 1 36 36 MET HG3 H 1 2.7190 0.025 . 2 . . . A 450 MET HG3 . 18642 1 353 . 1 1 36 36 MET HE1 H 1 1.9600 0.025 . 1 . . . A 450 MET HE1 . 18642 1 354 . 1 1 36 36 MET HE2 H 1 1.9600 0.025 . 1 . . . A 450 MET HE2 . 18642 1 355 . 1 1 36 36 MET HE3 H 1 1.9600 0.025 . 1 . . . A 450 MET HE3 . 18642 1 356 . 1 1 36 36 MET C C 13 174.7430 0.400 . 1 . . . A 450 MET C . 18642 1 357 . 1 1 36 36 MET CA C 13 54.9700 0.400 . 1 . . . A 450 MET CA . 18642 1 358 . 1 1 36 36 MET CB C 13 34.1600 0.400 . 1 . . . A 450 MET CB . 18642 1 359 . 1 1 36 36 MET CG C 13 33.8160 0.400 . 1 . . . A 450 MET CG . 18642 1 360 . 1 1 36 36 MET CE C 13 18.4300 0.400 . 1 . . . A 450 MET CE . 18642 1 361 . 1 1 36 36 MET N N 15 124.0500 0.400 . 1 . . . A 450 MET N . 18642 1 362 . 1 1 37 37 HIS H H 1 7.5750 0.025 . 1 . . . A 451 HIS H . 18642 1 363 . 1 1 37 37 HIS HA H 1 3.6790 0.025 . 1 . . . A 451 HIS HA . 18642 1 364 . 1 1 37 37 HIS HB2 H 1 2.6090 0.025 . 2 . . . A 451 HIS HB2 . 18642 1 365 . 1 1 37 37 HIS HB3 H 1 1.0840 0.025 . 2 . . . A 451 HIS HB3 . 18642 1 366 . 1 1 37 37 HIS HD2 H 1 5.8090 0.025 . 1 . . . A 451 HIS HD2 . 18642 1 367 . 1 1 37 37 HIS C C 13 172.2240 0.400 . 1 . . . A 451 HIS C . 18642 1 368 . 1 1 37 37 HIS CA C 13 53.8120 0.400 . 1 . . . A 451 HIS CA . 18642 1 369 . 1 1 37 37 HIS CB C 13 28.9000 0.400 . 1 . . . A 451 HIS CB . 18642 1 370 . 1 1 37 37 HIS CD2 C 13 113.8410 0.400 . 1 . . . A 451 HIS CD2 . 18642 1 371 . 1 1 37 37 HIS N N 15 120.1600 0.400 . 1 . . . A 451 HIS N . 18642 1 372 . 1 1 38 38 MET H H 1 9.1300 0.025 . 1 . . . A 452 MET H . 18642 1 373 . 1 1 38 38 MET HA H 1 4.3330 0.025 . 1 . . . A 452 MET HA . 18642 1 374 . 1 1 38 38 MET HB2 H 1 0.9030 0.025 . 2 . . . A 452 MET HB2 . 18642 1 375 . 1 1 38 38 MET HB3 H 1 0.1110 0.025 . 2 . . . A 452 MET HB3 . 18642 1 376 . 1 1 38 38 MET HG2 H 1 1.9980 0.025 . 2 . . . A 452 MET HG2 . 18642 1 377 . 1 1 38 38 MET HG3 H 1 0.6560 0.025 . 2 . . . A 452 MET HG3 . 18642 1 378 . 1 1 38 38 MET HE1 H 1 1.6780 0.025 . 1 . . . A 452 MET HE1 . 18642 1 379 . 1 1 38 38 MET HE2 H 1 1.6780 0.025 . 1 . . . A 452 MET HE2 . 18642 1 380 . 1 1 38 38 MET HE3 H 1 1.6780 0.025 . 1 . . . A 452 MET HE3 . 18642 1 381 . 1 1 38 38 MET C C 13 175.6610 0.400 . 1 . . . A 452 MET C . 18642 1 382 . 1 1 38 38 MET CA C 13 52.5890 0.400 . 1 . . . A 452 MET CA . 18642 1 383 . 1 1 38 38 MET CB C 13 28.0740 0.400 . 1 . . . A 452 MET CB . 18642 1 384 . 1 1 38 38 MET CG C 13 30.7020 0.400 . 1 . . . A 452 MET CG . 18642 1 385 . 1 1 38 38 MET CE C 13 15.9100 0.400 . 1 . . . A 452 MET CE . 18642 1 386 . 1 1 38 38 MET N N 15 128.4130 0.400 . 1 . . . A 452 MET N . 18642 1 387 . 1 1 39 39 VAL H H 1 8.0500 0.025 . 1 . . . A 453 VAL H . 18642 1 388 . 1 1 39 39 VAL HA H 1 4.3300 0.025 . 1 . . . A 453 VAL HA . 18642 1 389 . 1 1 39 39 VAL HB H 1 1.7590 0.025 . 1 . . . A 453 VAL HB . 18642 1 390 . 1 1 39 39 VAL HG11 H 1 0.7300 0.025 . 2 . . . A 453 VAL HG11 . 18642 1 391 . 1 1 39 39 VAL HG12 H 1 0.7300 0.025 . 2 . . . A 453 VAL HG12 . 18642 1 392 . 1 1 39 39 VAL HG13 H 1 0.7300 0.025 . 2 . . . A 453 VAL HG13 . 18642 1 393 . 1 1 39 39 VAL HG21 H 1 0.4060 0.025 . 2 . . . A 453 VAL HG21 . 18642 1 394 . 1 1 39 39 VAL HG22 H 1 0.4060 0.025 . 2 . . . A 453 VAL HG22 . 18642 1 395 . 1 1 39 39 VAL HG23 H 1 0.4060 0.025 . 2 . . . A 453 VAL HG23 . 18642 1 396 . 1 1 39 39 VAL C C 13 175.3770 0.400 . 1 . . . A 453 VAL C . 18642 1 397 . 1 1 39 39 VAL CA C 13 61.4850 0.400 . 1 . . . A 453 VAL CA . 18642 1 398 . 1 1 39 39 VAL CB C 13 33.2950 0.400 . 1 . . . A 453 VAL CB . 18642 1 399 . 1 1 39 39 VAL CG1 C 13 20.6180 0.400 . 2 . . . A 453 VAL CG1 . 18642 1 400 . 1 1 39 39 VAL CG2 C 13 20.2160 0.400 . 2 . . . A 453 VAL CG2 . 18642 1 401 . 1 1 39 39 VAL N N 15 121.7840 0.400 . 1 . . . A 453 VAL N . 18642 1 402 . 1 1 40 40 CYS H H 1 9.0000 0.025 . 1 . . . A 454 CYS H . 18642 1 403 . 1 1 40 40 CYS HA H 1 4.6040 0.025 . 1 . . . A 454 CYS HA . 18642 1 404 . 1 1 40 40 CYS HB2 H 1 3.5000 0.025 . 2 . . . A 454 CYS HB2 . 18642 1 405 . 1 1 40 40 CYS HB3 H 1 3.3430 0.025 . 2 . . . A 454 CYS HB3 . 18642 1 406 . 1 1 40 40 CYS C C 13 177.7660 0.400 . 1 . . . A 454 CYS C . 18642 1 407 . 1 1 40 40 CYS CA C 13 61.6230 0.400 . 1 . . . A 454 CYS CA . 18642 1 408 . 1 1 40 40 CYS CB C 13 31.8260 0.400 . 1 . . . A 454 CYS CB . 18642 1 409 . 1 1 40 40 CYS N N 15 130.3330 0.400 . 1 . . . A 454 CYS N . 18642 1 410 . 1 1 41 41 THR H H 1 8.5020 0.025 . 1 . . . A 455 THR H . 18642 1 411 . 1 1 41 41 THR HA H 1 4.3990 0.025 . 1 . . . A 455 THR HA . 18642 1 412 . 1 1 41 41 THR HB H 1 4.6250 0.025 . 1 . . . A 455 THR HB . 18642 1 413 . 1 1 41 41 THR HG21 H 1 1.3340 0.025 . 1 . . . A 455 THR HG21 . 18642 1 414 . 1 1 41 41 THR HG22 H 1 1.3340 0.025 . 1 . . . A 455 THR HG22 . 18642 1 415 . 1 1 41 41 THR HG23 H 1 1.3340 0.025 . 1 . . . A 455 THR HG23 . 18642 1 416 . 1 1 41 41 THR C C 13 175.2400 0.400 . 1 . . . A 455 THR C . 18642 1 417 . 1 1 41 41 THR CA C 13 61.5880 0.400 . 1 . . . A 455 THR CA . 18642 1 418 . 1 1 41 41 THR CB C 13 69.3200 0.400 . 1 . . . A 455 THR CB . 18642 1 419 . 1 1 41 41 THR CG2 C 13 21.9240 0.400 . 1 . . . A 455 THR CG2 . 18642 1 420 . 1 1 41 41 THR N N 15 118.6780 0.400 . 1 . . . A 455 THR N . 18642 1 421 . 1 1 42 42 ARG H H 1 9.0600 0.025 . 1 . . . A 456 ARG H . 18642 1 422 . 1 1 42 42 ARG HA H 1 4.2320 0.025 . 1 . . . A 456 ARG HA . 18642 1 423 . 1 1 42 42 ARG HB2 H 1 2.1460 0.025 . 2 . . . A 456 ARG HB2 . 18642 1 424 . 1 1 42 42 ARG HB3 H 1 1.8400 0.025 . 2 . . . A 456 ARG HB3 . 18642 1 425 . 1 1 42 42 ARG HG2 H 1 1.7790 0.025 . 2 . . . A 456 ARG HG2 . 18642 1 426 . 1 1 42 42 ARG HD2 H 1 3.3090 0.025 . 2 . . . A 456 ARG HD2 . 18642 1 427 . 1 1 42 42 ARG C C 13 177.7630 0.400 . 1 . . . A 456 ARG C . 18642 1 428 . 1 1 42 42 ARG CA C 13 57.2150 0.400 . 1 . . . A 456 ARG CA . 18642 1 429 . 1 1 42 42 ARG CB C 13 29.9600 0.400 . 1 . . . A 456 ARG CB . 18642 1 430 . 1 1 42 42 ARG CG C 13 27.1280 0.400 . 1 . . . A 456 ARG CG . 18642 1 431 . 1 1 42 42 ARG CD C 13 43.1420 0.400 . 1 . . . A 456 ARG CD . 18642 1 432 . 1 1 42 42 ARG N N 15 128.7090 0.400 . 1 . . . A 456 ARG N . 18642 1 433 . 1 1 43 43 ALA H H 1 9.0400 0.025 . 1 . . . A 457 ALA H . 18642 1 434 . 1 1 43 43 ALA HA H 1 4.1530 0.025 . 1 . . . A 457 ALA HA . 18642 1 435 . 1 1 43 43 ALA HB1 H 1 1.4150 0.025 . 1 . . . A 457 ALA HB1 . 18642 1 436 . 1 1 43 43 ALA HB2 H 1 1.4150 0.025 . 1 . . . A 457 ALA HB2 . 18642 1 437 . 1 1 43 43 ALA HB3 H 1 1.4150 0.025 . 1 . . . A 457 ALA HB3 . 18642 1 438 . 1 1 43 43 ALA CA C 13 53.8080 0.400 . 1 . . . A 457 ALA CA . 18642 1 439 . 1 1 43 43 ALA CB C 13 17.6420 0.400 . 1 . . . A 457 ALA CB . 18642 1 440 . 1 1 43 43 ALA N N 15 133.1230 0.400 . 1 . . . A 457 ALA N . 18642 1 441 . 1 1 44 44 GLY H H 1 8.8300 0.025 . 1 . . . A 458 GLY H . 18642 1 442 . 1 1 44 44 GLY HA3 H 1 3.6620 0.025 . 2 . . . A 458 GLY HA3 . 18642 1 443 . 1 1 44 44 GLY CA C 13 45.0840 0.400 . 1 . . . A 458 GLY CA . 18642 1 444 . 1 1 44 44 GLY N N 15 111.2000 0.400 . 1 . . . A 458 GLY N . 18642 1 445 . 1 1 45 45 CYS H H 1 8.0500 0.025 . 1 . . . A 459 CYS H . 18642 1 446 . 1 1 45 45 CYS HA H 1 4.6360 0.025 . 1 . . . A 459 CYS HA . 18642 1 447 . 1 1 45 45 CYS HB2 H 1 3.1840 0.025 . 2 . . . A 459 CYS HB2 . 18642 1 448 . 1 1 45 45 CYS HB3 H 1 2.5020 0.025 . 2 . . . A 459 CYS HB3 . 18642 1 449 . 1 1 45 45 CYS C C 13 173.5380 0.400 . 1 . . . A 459 CYS C . 18642 1 450 . 1 1 45 45 CYS CA C 13 60.4900 0.400 . 1 . . . A 459 CYS CA . 18642 1 451 . 1 1 45 45 CYS CB C 13 30.0020 0.400 . 1 . . . A 459 CYS CB . 18642 1 452 . 1 1 45 45 CYS N N 15 122.9700 0.400 . 1 . . . A 459 CYS N . 18642 1 453 . 1 1 46 46 GLY H H 1 7.6700 0.025 . 1 . . . A 460 GLY H . 18642 1 454 . 1 1 46 46 GLY HA2 H 1 4.2600 0.025 . 2 . . . A 460 GLY HA2 . 18642 1 455 . 1 1 46 46 GLY HA3 H 1 4.0800 0.025 . 2 . . . A 460 GLY HA3 . 18642 1 456 . 1 1 46 46 GLY C C 13 173.7420 0.400 . 1 . . . A 460 GLY C . 18642 1 457 . 1 1 46 46 GLY CA C 13 46.2000 0.400 . 1 . . . A 460 GLY CA . 18642 1 458 . 1 1 46 46 GLY N N 15 104.3380 0.400 . 1 . . . A 460 GLY N . 18642 1 459 . 1 1 47 47 PHE H H 1 8.9100 0.025 . 1 . . . A 461 PHE H . 18642 1 460 . 1 1 47 47 PHE HA H 1 4.5900 0.025 . 1 . . . A 461 PHE HA . 18642 1 461 . 1 1 47 47 PHE HB2 H 1 3.3690 0.025 . 2 . . . A 461 PHE HB2 . 18642 1 462 . 1 1 47 47 PHE HB3 H 1 3.0620 0.025 . 2 . . . A 461 PHE HB3 . 18642 1 463 . 1 1 47 47 PHE HD1 H 1 7.3590 0.025 . 3 . . . A 461 PHE HD1 . 18642 1 464 . 1 1 47 47 PHE HE1 H 1 7.1720 0.025 . 3 . . . A 461 PHE HE1 . 18642 1 465 . 1 1 47 47 PHE HZ H 1 7.3240 0.025 . 1 . . . A 461 PHE HZ . 18642 1 466 . 1 1 47 47 PHE C C 13 174.4380 0.400 . 1 . . . A 461 PHE C . 18642 1 467 . 1 1 47 47 PHE CA C 13 60.0870 0.400 . 1 . . . A 461 PHE CA . 18642 1 468 . 1 1 47 47 PHE CB C 13 41.3330 0.400 . 1 . . . A 461 PHE CB . 18642 1 469 . 1 1 47 47 PHE CD1 C 13 132.1300 0.400 . 1 . . . A 461 PHE CD1 . 18642 1 470 . 1 1 47 47 PHE CE1 C 13 131.2200 0.400 . 1 . . . A 461 PHE CE1 . 18642 1 471 . 1 1 47 47 PHE CZ C 13 128.9200 0.400 . 1 . . . A 461 PHE CZ . 18642 1 472 . 1 1 47 47 PHE N N 15 124.8420 0.400 . 1 . . . A 461 PHE N . 18642 1 473 . 1 1 48 48 GLU H H 1 7.8400 0.025 . 1 . . . A 462 GLU H . 18642 1 474 . 1 1 48 48 GLU HA H 1 5.7250 0.025 . 1 . . . A 462 GLU HA . 18642 1 475 . 1 1 48 48 GLU HB2 H 1 2.1790 0.025 . 2 . . . A 462 GLU HB2 . 18642 1 476 . 1 1 48 48 GLU HB3 H 1 1.8930 0.025 . 2 . . . A 462 GLU HB3 . 18642 1 477 . 1 1 48 48 GLU HG2 H 1 2.6220 0.025 . 2 . . . A 462 GLU HG2 . 18642 1 478 . 1 1 48 48 GLU HG3 H 1 2.2670 0.025 . 2 . . . A 462 GLU HG3 . 18642 1 479 . 1 1 48 48 GLU C C 13 176.0330 0.400 . 1 . . . A 462 GLU C . 18642 1 480 . 1 1 48 48 GLU CA C 13 54.5780 0.400 . 1 . . . A 462 GLU CA . 18642 1 481 . 1 1 48 48 GLU CB C 13 31.3880 0.400 . 1 . . . A 462 GLU CB . 18642 1 482 . 1 1 48 48 GLU CG C 13 37.0630 0.400 . 1 . . . A 462 GLU CG . 18642 1 483 . 1 1 48 48 GLU N N 15 125.2450 0.400 . 1 . . . A 462 GLU N . 18642 1 484 . 1 1 49 49 TRP H H 1 9.2350 0.025 . 1 . . . A 463 TRP H . 18642 1 485 . 1 1 49 49 TRP HA H 1 5.5050 0.025 . 1 . . . A 463 TRP HA . 18642 1 486 . 1 1 49 49 TRP HB2 H 1 3.0990 0.025 . 2 . . . A 463 TRP HB2 . 18642 1 487 . 1 1 49 49 TRP HB3 H 1 3.0570 0.025 . 2 . . . A 463 TRP HB3 . 18642 1 488 . 1 1 49 49 TRP HD1 H 1 7.2250 0.025 . 1 . . . A 463 TRP HD1 . 18642 1 489 . 1 1 49 49 TRP HE1 H 1 10.0050 0.025 . 1 . . . A 463 TRP HE1 . 18642 1 490 . 1 1 49 49 TRP HE3 H 1 7.5320 0.025 . 1 . . . A 463 TRP HE3 . 18642 1 491 . 1 1 49 49 TRP HZ2 H 1 7.4960 0.025 . 1 . . . A 463 TRP HZ2 . 18642 1 492 . 1 1 49 49 TRP HZ3 H 1 6.7960 0.025 . 1 . . . A 463 TRP HZ3 . 18642 1 493 . 1 1 49 49 TRP HH2 H 1 7.0270 0.025 . 1 . . . A 463 TRP HH2 . 18642 1 494 . 1 1 49 49 TRP C C 13 172.9360 0.400 . 1 . . . A 463 TRP C . 18642 1 495 . 1 1 49 49 TRP CA C 13 53.7710 0.400 . 1 . . . A 463 TRP CA . 18642 1 496 . 1 1 49 49 TRP CB C 13 31.6950 0.400 . 1 . . . A 463 TRP CB . 18642 1 497 . 1 1 49 49 TRP CD1 C 13 128.6600 0.400 . 1 . . . A 463 TRP CD1 . 18642 1 498 . 1 1 49 49 TRP CE3 C 13 121.0500 0.400 . 1 . . . A 463 TRP CE3 . 18642 1 499 . 1 1 49 49 TRP CZ2 C 13 113.4200 0.400 . 1 . . . A 463 TRP CZ2 . 18642 1 500 . 1 1 49 49 TRP CZ3 C 13 120.9500 0.400 . 1 . . . A 463 TRP CZ3 . 18642 1 501 . 1 1 49 49 TRP CH2 C 13 125.2500 0.400 . 1 . . . A 463 TRP CH2 . 18642 1 502 . 1 1 49 49 TRP N N 15 121.3020 0.400 . 1 . . . A 463 TRP N . 18642 1 503 . 1 1 49 49 TRP NE1 N 15 131.4910 0.400 . 1 . . . A 463 TRP NE1 . 18642 1 504 . 1 1 50 50 CYS H H 1 8.7150 0.025 . 1 . . . A 464 CYS H . 18642 1 505 . 1 1 50 50 CYS HA H 1 5.4150 0.025 . 1 . . . A 464 CYS HA . 18642 1 506 . 1 1 50 50 CYS HB2 H 1 3.5250 0.025 . 2 . . . A 464 CYS HB2 . 18642 1 507 . 1 1 50 50 CYS HB3 H 1 3.1750 0.025 . 2 . . . A 464 CYS HB3 . 18642 1 508 . 1 1 50 50 CYS C C 13 177.2410 0.400 . 1 . . . A 464 CYS C . 18642 1 509 . 1 1 50 50 CYS CA C 13 58.0910 0.400 . 1 . . . A 464 CYS CA . 18642 1 510 . 1 1 50 50 CYS CB C 13 32.6930 0.400 . 1 . . . A 464 CYS CB . 18642 1 511 . 1 1 50 50 CYS N N 15 120.8920 0.400 . 1 . . . A 464 CYS N . 18642 1 512 . 1 1 51 51 TRP H H 1 9.7980 0.025 . 1 . . . A 465 TRP H . 18642 1 513 . 1 1 51 51 TRP HA H 1 4.4400 0.025 . 1 . . . A 465 TRP HA . 18642 1 514 . 1 1 51 51 TRP HB2 H 1 3.4530 0.025 . 2 . . . A 465 TRP HB2 . 18642 1 515 . 1 1 51 51 TRP HB3 H 1 3.4010 0.025 . 2 . . . A 465 TRP HB3 . 18642 1 516 . 1 1 51 51 TRP HD1 H 1 6.9840 0.025 . 1 . . . A 465 TRP HD1 . 18642 1 517 . 1 1 51 51 TRP HE1 H 1 10.2460 0.025 . 1 . . . A 465 TRP HE1 . 18642 1 518 . 1 1 51 51 TRP HE3 H 1 7.2560 0.025 . 1 . . . A 465 TRP HE3 . 18642 1 519 . 1 1 51 51 TRP HZ2 H 1 7.5020 0.025 . 1 . . . A 465 TRP HZ2 . 18642 1 520 . 1 1 51 51 TRP HZ3 H 1 7.1050 0.025 . 1 . . . A 465 TRP HZ3 . 18642 1 521 . 1 1 51 51 TRP HH2 H 1 7.3810 0.025 . 1 . . . A 465 TRP HH2 . 18642 1 522 . 1 1 51 51 TRP C C 13 176.0270 0.400 . 1 . . . A 465 TRP C . 18642 1 523 . 1 1 51 51 TRP CA C 13 60.7460 0.400 . 1 . . . A 465 TRP CA . 18642 1 524 . 1 1 51 51 TRP CB C 13 31.2300 0.400 . 1 . . . A 465 TRP CB . 18642 1 525 . 1 1 51 51 TRP CD1 C 13 126.1800 0.400 . 1 . . . A 465 TRP CD1 . 18642 1 526 . 1 1 51 51 TRP CE3 C 13 122.4500 0.400 . 1 . . . A 465 TRP CE3 . 18642 1 527 . 1 1 51 51 TRP CZ2 C 13 114.3800 0.400 . 1 . . . A 465 TRP CZ2 . 18642 1 528 . 1 1 51 51 TRP CZ3 C 13 122.1830 0.400 . 1 . . . A 465 TRP CZ3 . 18642 1 529 . 1 1 51 51 TRP CH2 C 13 126.2400 0.400 . 1 . . . A 465 TRP CH2 . 18642 1 530 . 1 1 51 51 TRP N N 15 131.1630 0.400 . 1 . . . A 465 TRP N . 18642 1 531 . 1 1 51 51 TRP NE1 N 15 128.3400 0.400 . 1 . . . A 465 TRP NE1 . 18642 1 532 . 1 1 52 52 VAL H H 1 8.6300 0.025 . 1 . . . A 466 VAL H . 18642 1 533 . 1 1 52 52 VAL HA H 1 3.6340 0.025 . 1 . . . A 466 VAL HA . 18642 1 534 . 1 1 52 52 VAL HB H 1 1.5670 0.025 . 1 . . . A 466 VAL HB . 18642 1 535 . 1 1 52 52 VAL HG11 H 1 1.0470 0.025 . 2 . . . A 466 VAL HG11 . 18642 1 536 . 1 1 52 52 VAL HG12 H 1 1.0470 0.025 . 2 . . . A 466 VAL HG12 . 18642 1 537 . 1 1 52 52 VAL HG13 H 1 1.0470 0.025 . 2 . . . A 466 VAL HG13 . 18642 1 538 . 1 1 52 52 VAL HG21 H 1 0.6950 0.025 . 2 . . . A 466 VAL HG21 . 18642 1 539 . 1 1 52 52 VAL HG22 H 1 0.6950 0.025 . 2 . . . A 466 VAL HG22 . 18642 1 540 . 1 1 52 52 VAL HG23 H 1 0.6950 0.025 . 2 . . . A 466 VAL HG23 . 18642 1 541 . 1 1 52 52 VAL CA C 13 65.6200 0.400 . 1 . . . A 466 VAL CA . 18642 1 542 . 1 1 52 52 VAL CB C 13 33.3600 0.400 . 1 . . . A 466 VAL CB . 18642 1 543 . 1 1 52 52 VAL CG1 C 13 22.7440 0.400 . 2 . . . A 466 VAL CG1 . 18642 1 544 . 1 1 52 52 VAL CG2 C 13 21.1170 0.400 . 2 . . . A 466 VAL CG2 . 18642 1 545 . 1 1 52 52 VAL N N 15 118.1980 0.400 . 1 . . . A 466 VAL N . 18642 1 546 . 1 1 53 53 CYS H H 1 7.8200 0.025 . 1 . . . A 467 CYS H . 18642 1 547 . 1 1 53 53 CYS HA H 1 3.4780 0.025 . 1 . . . A 467 CYS HA . 18642 1 548 . 1 1 53 53 CYS HB2 H 1 3.1000 0.025 . 2 . . . A 467 CYS HB2 . 18642 1 549 . 1 1 53 53 CYS HB3 H 1 2.9400 0.025 . 2 . . . A 467 CYS HB3 . 18642 1 550 . 1 1 53 53 CYS CA C 13 57.1340 0.400 . 1 . . . A 467 CYS CA . 18642 1 551 . 1 1 53 53 CYS CB C 13 31.6580 0.400 . 1 . . . A 467 CYS CB . 18642 1 552 . 1 1 54 54 GLN HA H 1 4.0360 0.025 . 1 . . . A 468 GLN HA . 18642 1 553 . 1 1 54 54 GLN HB2 H 1 2.3210 0.025 . 2 . . . A 468 GLN HB2 . 18642 1 554 . 1 1 54 54 GLN HG2 H 1 2.2120 0.025 . 2 . . . A 468 GLN HG2 . 18642 1 555 . 1 1 54 54 GLN HG3 H 1 2.0520 0.025 . 2 . . . A 468 GLN HG3 . 18642 1 556 . 1 1 54 54 GLN HE21 H 1 6.7820 0.025 . 2 . . . A 468 GLN HE21 . 18642 1 557 . 1 1 54 54 GLN HE22 H 1 7.6050 0.025 . 2 . . . A 468 GLN HE22 . 18642 1 558 . 1 1 54 54 GLN CA C 13 58.0510 0.400 . 1 . . . A 468 GLN CA . 18642 1 559 . 1 1 54 54 GLN CB C 13 26.4760 0.400 . 1 . . . A 468 GLN CB . 18642 1 560 . 1 1 54 54 GLN CG C 13 36.1530 0.400 . 1 . . . A 468 GLN CG . 18642 1 561 . 1 1 54 54 GLN NE2 N 15 111.7290 0.400 . 1 . . . A 468 GLN NE2 . 18642 1 562 . 1 1 55 55 THR H H 1 7.0800 0.025 . 1 . . . A 469 THR H . 18642 1 563 . 1 1 55 55 THR HA H 1 4.7120 0.025 . 1 . . . A 469 THR HA . 18642 1 564 . 1 1 55 55 THR HB H 1 4.4720 0.025 . 1 . . . A 469 THR HB . 18642 1 565 . 1 1 55 55 THR HG21 H 1 1.2190 0.025 . 1 . . . A 469 THR HG21 . 18642 1 566 . 1 1 55 55 THR HG22 H 1 1.2190 0.025 . 1 . . . A 469 THR HG22 . 18642 1 567 . 1 1 55 55 THR HG23 H 1 1.2190 0.025 . 1 . . . A 469 THR HG23 . 18642 1 568 . 1 1 55 55 THR C C 13 173.2450 0.400 . 1 . . . A 469 THR C . 18642 1 569 . 1 1 55 55 THR CA C 13 59.1300 0.400 . 1 . . . A 469 THR CA . 18642 1 570 . 1 1 55 55 THR CB C 13 71.6550 0.400 . 1 . . . A 469 THR CB . 18642 1 571 . 1 1 55 55 THR CG2 C 13 21.1150 0.400 . 1 . . . A 469 THR CG2 . 18642 1 572 . 1 1 56 56 GLU H H 1 8.9020 0.025 . 1 . . . A 470 GLU H . 18642 1 573 . 1 1 56 56 GLU HA H 1 4.2960 0.025 . 1 . . . A 470 GLU HA . 18642 1 574 . 1 1 56 56 GLU HB2 H 1 2.2390 0.025 . 2 . . . A 470 GLU HB2 . 18642 1 575 . 1 1 56 56 GLU HB3 H 1 2.0730 0.025 . 2 . . . A 470 GLU HB3 . 18642 1 576 . 1 1 56 56 GLU HG2 H 1 2.4000 0.025 . 2 . . . A 470 GLU HG2 . 18642 1 577 . 1 1 56 56 GLU HG3 H 1 2.3400 0.025 . 2 . . . A 470 GLU HG3 . 18642 1 578 . 1 1 56 56 GLU C C 13 175.6030 0.400 . 1 . . . A 470 GLU C . 18642 1 579 . 1 1 56 56 GLU CA C 13 57.1140 0.400 . 1 . . . A 470 GLU CA . 18642 1 580 . 1 1 56 56 GLU CB C 13 29.9400 0.400 . 1 . . . A 470 GLU CB . 18642 1 581 . 1 1 56 56 GLU CG C 13 35.6700 0.400 . 1 . . . A 470 GLU CG . 18642 1 582 . 1 1 56 56 GLU N N 15 120.9500 0.400 . 1 . . . A 470 GLU N . 18642 1 583 . 1 1 57 57 TRP H H 1 8.3500 0.025 . 1 . . . A 471 TRP H . 18642 1 584 . 1 1 57 57 TRP HA H 1 4.3000 0.025 . 1 . . . A 471 TRP HA . 18642 1 585 . 1 1 57 57 TRP HB2 H 1 2.7780 0.025 . 2 . . . A 471 TRP HB2 . 18642 1 586 . 1 1 57 57 TRP HB3 H 1 2.6430 0.025 . 2 . . . A 471 TRP HB3 . 18642 1 587 . 1 1 57 57 TRP HD1 H 1 7.1900 0.025 . 1 . . . A 471 TRP HD1 . 18642 1 588 . 1 1 57 57 TRP HE1 H 1 10.2460 0.025 . 1 . . . A 471 TRP HE1 . 18642 1 589 . 1 1 57 57 TRP HE3 H 1 7.7340 0.025 . 1 . . . A 471 TRP HE3 . 18642 1 590 . 1 1 57 57 TRP HZ2 H 1 7.5430 0.025 . 1 . . . A 471 TRP HZ2 . 18642 1 591 . 1 1 57 57 TRP HZ3 H 1 7.2720 0.025 . 1 . . . A 471 TRP HZ3 . 18642 1 592 . 1 1 57 57 TRP HH2 H 1 7.2400 0.025 . 1 . . . A 471 TRP HH2 . 18642 1 593 . 1 1 57 57 TRP CA C 13 58.2600 0.400 . 1 . . . A 471 TRP CA . 18642 1 594 . 1 1 57 57 TRP CB C 13 29.4820 0.400 . 1 . . . A 471 TRP CB . 18642 1 595 . 1 1 57 57 TRP CD1 C 13 121.8500 0.400 . 1 . . . A 471 TRP CD1 . 18642 1 596 . 1 1 57 57 TRP CE3 C 13 121.3100 0.400 . 1 . . . A 471 TRP CE3 . 18642 1 597 . 1 1 57 57 TRP CZ2 C 13 114.2300 0.400 . 1 . . . A 471 TRP CZ2 . 18642 1 598 . 1 1 57 57 TRP CZ3 C 13 124.7200 0.400 . 1 . . . A 471 TRP CZ3 . 18642 1 599 . 1 1 57 57 TRP CH2 C 13 125.6760 0.400 . 1 . . . A 471 TRP CH2 . 18642 1 600 . 1 1 57 57 TRP N N 15 127.1270 0.400 . 1 . . . A 471 TRP N . 18642 1 601 . 1 1 57 57 TRP NE1 N 15 128.3480 0.400 . 1 . . . A 471 TRP NE1 . 18642 1 602 . 1 1 58 58 THR H H 1 8.0690 0.025 . 1 . . . A 472 THR H . 18642 1 603 . 1 1 58 58 THR HA H 1 4.4250 0.025 . 1 . . . A 472 THR HA . 18642 1 604 . 1 1 58 58 THR HG21 H 1 1.1600 0.025 . 1 . . . A 472 THR HG21 . 18642 1 605 . 1 1 58 58 THR HG22 H 1 1.1600 0.025 . 1 . . . A 472 THR HG22 . 18642 1 606 . 1 1 58 58 THR HG23 H 1 1.1600 0.025 . 1 . . . A 472 THR HG23 . 18642 1 607 . 1 1 58 58 THR CA C 13 58.9300 0.400 . 1 . . . A 472 THR CA . 18642 1 608 . 1 1 58 58 THR CG2 C 13 21.2100 0.400 . 1 . . . A 472 THR CG2 . 18642 1 609 . 1 1 58 58 THR N N 15 117.4800 0.400 . 1 . . . A 472 THR N . 18642 1 610 . 1 1 59 59 ARG HA H 1 3.7920 0.025 . 1 . . . A 473 ARG HA . 18642 1 611 . 1 1 59 59 ARG HB2 H 1 1.7860 0.025 . 2 . . . A 473 ARG HB2 . 18642 1 612 . 1 1 59 59 ARG HG2 H 1 1.6200 0.025 . 2 . . . A 473 ARG HG2 . 18642 1 613 . 1 1 59 59 ARG HD2 H 1 3.1810 0.025 . 2 . . . A 473 ARG HD2 . 18642 1 614 . 1 1 59 59 ARG C C 13 177.9910 0.400 . 1 . . . A 473 ARG C . 18642 1 615 . 1 1 59 59 ARG CA C 13 58.1000 0.400 . 1 . . . A 473 ARG CA . 18642 1 616 . 1 1 59 59 ARG CB C 13 29.4600 0.400 . 1 . . . A 473 ARG CB . 18642 1 617 . 1 1 59 59 ARG CG C 13 27.2400 0.400 . 1 . . . A 473 ARG CG . 18642 1 618 . 1 1 59 59 ARG CD C 13 43.1510 0.400 . 1 . . . A 473 ARG CD . 18642 1 619 . 1 1 60 60 ASP H H 1 7.7400 0.025 . 1 . . . A 474 ASP H . 18642 1 620 . 1 1 60 60 ASP HA H 1 4.2280 0.025 . 1 . . . A 474 ASP HA . 18642 1 621 . 1 1 60 60 ASP HB2 H 1 2.5360 0.025 . 2 . . . A 474 ASP HB2 . 18642 1 622 . 1 1 60 60 ASP HB3 H 1 2.4270 0.025 . 2 . . . A 474 ASP HB3 . 18642 1 623 . 1 1 60 60 ASP C C 13 178.1620 0.400 . 1 . . . A 474 ASP C . 18642 1 624 . 1 1 60 60 ASP CA C 13 57.0680 0.400 . 1 . . . A 474 ASP CA . 18642 1 625 . 1 1 60 60 ASP CB C 13 40.3660 0.400 . 1 . . . A 474 ASP CB . 18642 1 626 . 1 1 60 60 ASP N N 15 119.7390 0.400 . 1 . . . A 474 ASP N . 18642 1 627 . 1 1 61 61 CYS H H 1 6.9710 0.025 . 1 . . . A 475 CYS H . 18642 1 628 . 1 1 61 61 CYS HA H 1 3.4050 0.025 . 1 . . . A 475 CYS HA . 18642 1 629 . 1 1 61 61 CYS HB2 H 1 2.7090 0.025 . 2 . . . A 475 CYS HB2 . 18642 1 630 . 1 1 61 61 CYS HB3 H 1 1.4610 0.025 . 2 . . . A 475 CYS HB3 . 18642 1 631 . 1 1 61 61 CYS CA C 13 64.6100 0.400 . 1 . . . A 475 CYS CA . 18642 1 632 . 1 1 61 61 CYS CB C 13 29.0920 0.400 . 1 . . . A 475 CYS CB . 18642 1 633 . 1 1 61 61 CYS N N 15 120.9280 0.400 . 1 . . . A 475 CYS N . 18642 1 634 . 1 1 62 62 MET HA H 1 4.0140 0.025 . 1 . . . A 476 MET HA . 18642 1 635 . 1 1 62 62 MET HB2 H 1 2.1100 0.025 . 2 . . . A 476 MET HB2 . 18642 1 636 . 1 1 62 62 MET HB3 H 1 1.8730 0.025 . 2 . . . A 476 MET HB3 . 18642 1 637 . 1 1 62 62 MET HG2 H 1 2.2100 0.025 . 2 . . . A 476 MET HG2 . 18642 1 638 . 1 1 62 62 MET HE1 H 1 1.9300 0.025 . 1 . . . A 476 MET HE1 . 18642 1 639 . 1 1 62 62 MET HE2 H 1 1.9300 0.025 . 1 . . . A 476 MET HE2 . 18642 1 640 . 1 1 62 62 MET HE3 H 1 1.9300 0.025 . 1 . . . A 476 MET HE3 . 18642 1 641 . 1 1 62 62 MET CA C 13 58.0100 0.400 . 1 . . . A 476 MET CA . 18642 1 642 . 1 1 62 62 MET CB C 13 32.5500 0.400 . 1 . . . A 476 MET CB . 18642 1 643 . 1 1 62 62 MET CG C 13 36.1800 0.400 . 1 . . . A 476 MET CG . 18642 1 644 . 1 1 62 62 MET CE C 13 16.9700 0.400 . 1 . . . A 476 MET CE . 18642 1 645 . 1 1 63 63 GLY H H 1 9.1550 0.025 . 1 . . . A 477 GLY H . 18642 1 646 . 1 1 63 63 GLY HA2 H 1 4.0300 0.025 . 2 . . . A 477 GLY HA2 . 18642 1 647 . 1 1 63 63 GLY HA3 H 1 3.7400 0.025 . 2 . . . A 477 GLY HA3 . 18642 1 648 . 1 1 63 63 GLY C C 13 174.4180 0.400 . 1 . . . A 477 GLY C . 18642 1 649 . 1 1 63 63 GLY CA C 13 45.6060 0.400 . 1 . . . A 477 GLY CA . 18642 1 650 . 1 1 63 63 GLY N N 15 111.9380 0.400 . 1 . . . A 477 GLY N . 18642 1 651 . 1 1 64 64 ALA H H 1 7.3460 0.025 . 1 . . . A 478 ALA H . 18642 1 652 . 1 1 64 64 ALA HA H 1 4.2900 0.025 . 1 . . . A 478 ALA HA . 18642 1 653 . 1 1 64 64 ALA HB1 H 1 0.9840 0.025 . 1 . . . A 478 ALA HB1 . 18642 1 654 . 1 1 64 64 ALA HB2 H 1 0.9840 0.025 . 1 . . . A 478 ALA HB2 . 18642 1 655 . 1 1 64 64 ALA HB3 H 1 0.9840 0.025 . 1 . . . A 478 ALA HB3 . 18642 1 656 . 1 1 64 64 ALA C C 13 178.2150 0.400 . 1 . . . A 478 ALA C . 18642 1 657 . 1 1 64 64 ALA CA C 13 53.4600 0.400 . 1 . . . A 478 ALA CA . 18642 1 658 . 1 1 64 64 ALA CB C 13 20.3900 0.400 . 1 . . . A 478 ALA CB . 18642 1 659 . 1 1 64 64 ALA N N 15 121.6920 0.400 . 1 . . . A 478 ALA N . 18642 1 660 . 1 1 65 65 HIS H H 1 8.3010 0.025 . 1 . . . A 479 HIS H . 18642 1 661 . 1 1 65 65 HIS HA H 1 4.9000 0.025 . 1 . . . A 479 HIS HA . 18642 1 662 . 1 1 65 65 HIS HB2 H 1 3.3030 0.025 . 2 . . . A 479 HIS HB2 . 18642 1 663 . 1 1 65 65 HIS HB3 H 1 3.2180 0.025 . 2 . . . A 479 HIS HB3 . 18642 1 664 . 1 1 65 65 HIS HD1 H 1 9.6200 0.025 . 1 . . . A 479 HIS HD1 . 18642 1 665 . 1 1 65 65 HIS HD2 H 1 7.1800 0.025 . 1 . . . A 479 HIS HD2 . 18642 1 666 . 1 1 65 65 HIS HE1 H 1 7.7100 0.025 . 1 . . . A 479 HIS HE1 . 18642 1 667 . 1 1 65 65 HIS C C 13 173.5120 0.400 . 1 . . . A 479 HIS C . 18642 1 668 . 1 1 65 65 HIS CA C 13 54.4800 0.400 . 1 . . . A 479 HIS CA . 18642 1 669 . 1 1 65 65 HIS CB C 13 27.7330 0.400 . 1 . . . A 479 HIS CB . 18642 1 670 . 1 1 65 65 HIS CD2 C 13 125.9800 0.400 . 1 . . . A 479 HIS CD2 . 18642 1 671 . 1 1 65 65 HIS CE1 C 13 138.6000 0.400 . 1 . . . A 479 HIS CE1 . 18642 1 672 . 1 1 65 65 HIS N N 15 114.9620 0.400 . 1 . . . A 479 HIS N . 18642 1 673 . 1 1 66 66 TRP H H 1 8.0980 0.025 . 1 . . . A 480 TRP H . 18642 1 674 . 1 1 66 66 TRP HA H 1 4.3010 0.025 . 1 . . . A 480 TRP HA . 18642 1 675 . 1 1 66 66 TRP HB2 H 1 2.7810 0.025 . 2 . . . A 480 TRP HB2 . 18642 1 676 . 1 1 66 66 TRP HB3 H 1 2.6470 0.025 . 2 . . . A 480 TRP HB3 . 18642 1 677 . 1 1 66 66 TRP HD1 H 1 6.6320 0.025 . 1 . . . A 480 TRP HD1 . 18642 1 678 . 1 1 66 66 TRP HE1 H 1 9.4330 0.025 . 1 . . . A 480 TRP HE1 . 18642 1 679 . 1 1 66 66 TRP HE3 H 1 7.2590 0.025 . 1 . . . A 480 TRP HE3 . 18642 1 680 . 1 1 66 66 TRP HZ2 H 1 6.9730 0.025 . 1 . . . A 480 TRP HZ2 . 18642 1 681 . 1 1 66 66 TRP HZ3 H 1 7.4130 0.025 . 1 . . . A 480 TRP HZ3 . 18642 1 682 . 1 1 66 66 TRP HH2 H 1 7.1160 0.025 . 1 . . . A 480 TRP HH2 . 18642 1 683 . 1 1 66 66 TRP CA C 13 58.2600 0.400 . 1 . . . A 480 TRP CA . 18642 1 684 . 1 1 66 66 TRP CB C 13 29.5500 0.400 . 1 . . . A 480 TRP CB . 18642 1 685 . 1 1 66 66 TRP CD1 C 13 126.4700 0.400 . 1 . . . A 480 TRP CD1 . 18642 1 686 . 1 1 66 66 TRP CE3 C 13 119.5700 0.400 . 1 . . . A 480 TRP CE3 . 18642 1 687 . 1 1 66 66 TRP CZ2 C 13 113.7000 0.400 . 1 . . . A 480 TRP CZ2 . 18642 1 688 . 1 1 66 66 TRP CZ3 C 13 122.7400 0.400 . 1 . . . A 480 TRP CZ3 . 18642 1 689 . 1 1 66 66 TRP CH2 C 13 123.7700 0.400 . 1 . . . A 480 TRP CH2 . 18642 1 690 . 1 1 66 66 TRP N N 15 121.7990 0.400 . 1 . . . A 480 TRP N . 18642 1 691 . 1 1 66 66 TRP NE1 N 15 128.8290 0.400 . 1 . . . A 480 TRP NE1 . 18642 1 692 . 1 1 67 67 PHE HA H 1 4.8320 0.025 . 1 . . . A 481 PHE HA . 18642 1 693 . 1 1 67 67 PHE HB2 H 1 3.0610 0.025 . 2 . . . A 481 PHE HB2 . 18642 1 694 . 1 1 67 67 PHE HB3 H 1 2.8050 0.025 . 2 . . . A 481 PHE HB3 . 18642 1 695 . 1 1 67 67 PHE HD1 H 1 7.0220 0.025 . 3 . . . A 481 PHE HD1 . 18642 1 696 . 1 1 67 67 PHE HE1 H 1 6.9000 0.025 . 3 . . . A 481 PHE HE1 . 18642 1 697 . 1 1 67 67 PHE C C 13 175.0660 0.400 . 1 . . . A 481 PHE C . 18642 1 698 . 1 1 67 67 PHE CA C 13 56.6000 0.400 . 1 . . . A 481 PHE CA . 18642 1 699 . 1 1 67 67 PHE CB C 13 41.0060 0.400 . 1 . . . A 481 PHE CB . 18642 1 700 . 1 1 67 67 PHE CD1 C 13 131.6800 0.400 . 1 . . . A 481 PHE CD1 . 18642 1 701 . 1 1 67 67 PHE CE1 C 13 130.9300 0.400 . 1 . . . A 481 PHE CE1 . 18642 1 702 . 1 1 68 68 GLY H H 1 7.6700 0.025 . 1 . . . A 482 GLY H . 18642 1 703 . 1 1 68 68 GLY HA2 H 1 3.7000 0.025 . 2 . . . A 482 GLY HA2 . 18642 1 704 . 1 1 68 68 GLY HA3 H 1 3.6500 0.025 . 2 . . . A 482 GLY HA3 . 18642 1 705 . 1 1 68 68 GLY CA C 13 46.5200 0.400 . 1 . . . A 482 GLY CA . 18642 1 706 . 1 1 68 68 GLY N N 15 115.0550 0.400 . 1 . . . A 482 GLY N . 18642 1 stop_ save_