data_31105 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31105 _Entry.Title ; Solution structure of TET3/MLL4-PHD6 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-09-06 _Entry.Accession_date 2023-09-06 _Entry.Last_release_date 2023-10-09 _Entry.Original_release_date 2023-10-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 S. Mohid S. A. . . 31105 2 M. Zandian M. . . . 31105 3 Y. Zhang Y. . . . 31105 4 T. Kutateladze T. G. . . 31105 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'GENE REGULATION' . 31105 KMT2D . 31105 TET3 . 31105 chromatin . 31105 epigenetics . 31105 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31105 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 246 31105 '15N chemical shifts' 68 31105 '1H chemical shifts' 355 31105 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-06-20 . original BMRB . 31105 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8U2Y 'BMRB Entry Tracking System' 31105 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31105 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38579707 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; MLL4 binds TET3 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 32 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 706 _Citation.Page_last 714 _Citation.Year 2024 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Dustin Becht D. C. . . 31105 1 2 'Sk Abdul' Mohid S. A. . . 31105 1 3 Ji-Eun Lee J. E. . . 31105 1 4 Mohamad Zandian M. . . . 31105 1 5 Caroline Benz C. . . . 31105 1 6 Soumi Biswas S. . . . 31105 1 7 'Vikrant Kumar' Sinha V. K. . . 31105 1 8 Ylva Ivarsson Y. . . . 31105 1 9 Kai Ge K. . . . 31105 1 10 Yi Zhang Y. . . . 31105 1 11 Tatiana Kutateladze T. G. . . 31105 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31105 _Assembly.ID 1 _Assembly.Name 'Methylcytosine dioxygenase TET3 (E.C.1.14.11.80), Histone-lysine N-methyltransferase 2D (E.C.2.1.1.364)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31105 1 2 unit_2 2 $entity_2 B B yes . . . . . . 31105 1 3 unit_3 3 $entity_ZN C B no . . . . . . 31105 1 4 unit_4 3 $entity_ZN D B no . . . . . . 31105 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_asym_ID_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_asym_ID_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 . 2 . 2 CYS 5 5 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 31105 1 2 coordination single . 2 . 2 CYS 8 8 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 31105 1 3 coordination single . 2 . 2 HIS 29 29 ND1 . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 31105 1 4 coordination single . 2 . 2 CYS 32 32 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 31105 1 5 coordination single . 2 . 2 CYS 21 21 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 31105 1 6 coordination single . 2 . 2 CYS 24 24 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 31105 1 7 coordination single . 2 . 2 CYS 51 51 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 31105 1 8 coordination single . 2 . 2 CYS 54 54 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 31105 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31105 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GVGGSWGVF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 1.14.11.80 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 864.945 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1451 GLY . 31105 1 2 1452 VAL . 31105 1 3 1453 GLY . 31105 1 4 1454 GLY . 31105 1 5 1455 SER . 31105 1 6 1456 TRP . 31105 1 7 1457 GLY . 31105 1 8 1458 VAL . 31105 1 9 1459 PHE . 31105 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 31105 1 . VAL 2 2 31105 1 . GLY 3 3 31105 1 . GLY 4 4 31105 1 . SER 5 5 31105 1 . TRP 6 6 31105 1 . GLY 7 7 31105 1 . VAL 8 8 31105 1 . PHE 9 9 31105 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 31105 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SLVTCPICHAPYVEEDLLIQ CRHCERWMHAGCESLFTEDD VEQAADEGFDCVSCQPYVVK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.1.1.364 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6826.676 _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 'ALL1-related protein' common 31105 2 'Lysine N-methyltransferase 2D' common 31105 2 'Myeloid/lymphoid or mixed-lineage leukemia protein 2' common 31105 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 1503 SER . 31105 2 2 1504 LEU . 31105 2 3 1505 VAL . 31105 2 4 1506 THR . 31105 2 5 1507 CYS . 31105 2 6 1508 PRO . 31105 2 7 1509 ILE . 31105 2 8 1510 CYS . 31105 2 9 1511 HIS . 31105 2 10 1512 ALA . 31105 2 11 1513 PRO . 31105 2 12 1514 TYR . 31105 2 13 1515 VAL . 31105 2 14 1516 GLU . 31105 2 15 1517 GLU . 31105 2 16 1518 ASP . 31105 2 17 1519 LEU . 31105 2 18 1520 LEU . 31105 2 19 1521 ILE . 31105 2 20 1522 GLN . 31105 2 21 1523 CYS . 31105 2 22 1524 ARG . 31105 2 23 1525 HIS . 31105 2 24 1526 CYS . 31105 2 25 1527 GLU . 31105 2 26 1528 ARG . 31105 2 27 1529 TRP . 31105 2 28 1530 MET . 31105 2 29 1531 HIS . 31105 2 30 1532 ALA . 31105 2 31 1533 GLY . 31105 2 32 1534 CYS . 31105 2 33 1535 GLU . 31105 2 34 1536 SER . 31105 2 35 1537 LEU . 31105 2 36 1538 PHE . 31105 2 37 1539 THR . 31105 2 38 1540 GLU . 31105 2 39 1541 ASP . 31105 2 40 1542 ASP . 31105 2 41 1543 VAL . 31105 2 42 1544 GLU . 31105 2 43 1545 GLN . 31105 2 44 1546 ALA . 31105 2 45 1547 ALA . 31105 2 46 1548 ASP . 31105 2 47 1549 GLU . 31105 2 48 1550 GLY . 31105 2 49 1551 PHE . 31105 2 50 1552 ASP . 31105 2 51 1553 CYS . 31105 2 52 1554 VAL . 31105 2 53 1555 SER . 31105 2 54 1556 CYS . 31105 2 55 1557 GLN . 31105 2 56 1558 PRO . 31105 2 57 1559 TYR . 31105 2 58 1560 VAL . 31105 2 59 1561 VAL . 31105 2 60 1562 LYS . 31105 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 31105 2 . LEU 2 2 31105 2 . VAL 3 3 31105 2 . THR 4 4 31105 2 . CYS 5 5 31105 2 . PRO 6 6 31105 2 . ILE 7 7 31105 2 . CYS 8 8 31105 2 . HIS 9 9 31105 2 . ALA 10 10 31105 2 . PRO 11 11 31105 2 . TYR 12 12 31105 2 . VAL 13 13 31105 2 . GLU 14 14 31105 2 . GLU 15 15 31105 2 . ASP 16 16 31105 2 . LEU 17 17 31105 2 . LEU 18 18 31105 2 . ILE 19 19 31105 2 . GLN 20 20 31105 2 . CYS 21 21 31105 2 . ARG 22 22 31105 2 . HIS 23 23 31105 2 . CYS 24 24 31105 2 . GLU 25 25 31105 2 . ARG 26 26 31105 2 . TRP 27 27 31105 2 . MET 28 28 31105 2 . HIS 29 29 31105 2 . ALA 30 30 31105 2 . GLY 31 31 31105 2 . CYS 32 32 31105 2 . GLU 33 33 31105 2 . SER 34 34 31105 2 . LEU 35 35 31105 2 . PHE 36 36 31105 2 . THR 37 37 31105 2 . GLU 38 38 31105 2 . ASP 39 39 31105 2 . ASP 40 40 31105 2 . VAL 41 41 31105 2 . GLU 42 42 31105 2 . GLN 43 43 31105 2 . ALA 44 44 31105 2 . ALA 45 45 31105 2 . ASP 46 46 31105 2 . GLU 47 47 31105 2 . GLY 48 48 31105 2 . PHE 49 49 31105 2 . ASP 50 50 31105 2 . CYS 51 51 31105 2 . VAL 52 52 31105 2 . SER 53 53 31105 2 . CYS 54 54 31105 2 . GLN 55 55 31105 2 . PRO 56 56 31105 2 . TYR 57 57 31105 2 . VAL 58 58 31105 2 . VAL 59 59 31105 2 . LYS 60 60 31105 2 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 31105 _Entity.ID 3 _Entity.BMRB_code ZN _Entity.Name entity_ZN _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 . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _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 31105 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 31105 3 ZN 'Three letter code' 31105 3 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 31105 3 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 31105 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'TET3, KIAA0401' . 31105 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'KMT2D, ALR, MLL2, MLL4' . 31105 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 31105 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' "Escherichia coli 'BL21-Gold(DE3)pLysS AG'" . . 866768 . . . . . . . . . . . . 31105 1 2 2 $entity_2 . 'recombinant technology' "Escherichia coli 'BL21-Gold(DE3)pLysS AG'" . . 866768 . . . . . . . . . . . . 31105 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 31105 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag no _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 . _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 31105 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 31105 ZN [Zn++] SMILES CACTVS 3.341 31105 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 31105 ZN [Zn+2] SMILES ACDLabs 10.04 31105 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 31105 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31105 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 31105 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31105 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 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 31105 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31105 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.0 mM [U-13C; U-15N] Protein, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Protein '[U-13C; U-15N]' . . 2 $entity_2 . . 2.0 . . mM . . . . 31105 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 31105 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 31105 1 pH 7.0 . pH 31105 1 pressure 1 . atm 31105 1 temperature 298 . K 31105 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31105 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31105 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31105 1 'structure calculation' . 31105 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31105 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31105 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31105 2 'peak picking' . 31105 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31105 _Software.ID 3 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 31105 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31105 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31105 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 31105 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 31105 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 600 . . . 31105 1 2 NMR_spectrometer_2 Varian INOVA . 900 . . . 31105 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 31105 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31105 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31105 1 3 '3D CC(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31105 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31105 1 5 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31105 1 6 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31105 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31105 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31105 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31105 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31105 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31105 1 12 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31105 1 13 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31105 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 31105 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP protons . . . . ppm 0.0 internal direct 1.0 . . . . . 31105 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31105 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 31105 1 2 '3D CBCA(CO)NH' . . . 31105 1 3 '3D CC(CO)NH' . . . 31105 1 4 '3D HBHA(CO)NH' . . . 31105 1 5 '3D HNCA' . . . 31105 1 6 '3D H(CCO)NH' . . . 31105 1 7 '3D 1H-13C NOESY' . . . 31105 1 8 '3D 1H-15N NOESY' . . . 31105 1 9 '3D HCCH-TOCSY' . . . 31105 1 10 '2D 1H-13C HSQC' . . . 31105 1 11 '2D 1H-15N HSQC' . . . 31105 1 12 '3D 1H-13C NOESY aromatic' . . . 31105 1 13 '1D 1H' . . . 31105 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY H H 1 8.355 0.003 . 1 . . . . A 1451 GLY H1 . 31105 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.963 0.013 . 1 . . . . A 1451 GLY HA2 . 31105 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.963 0.013 . 1 . . . . A 1451 GLY HA3 . 31105 1 4 . 1 . 1 1 1 GLY CA C 13 45.362 0.171 . 1 . . . . A 1451 GLY CA . 31105 1 5 . 1 . 1 1 1 GLY N N 15 109.272 0.078 . 1 . . . . A 1451 GLY N . 31105 1 6 . 1 . 1 2 2 VAL H H 1 7.986 0.005 . 1 . . . . A 1452 VAL H . 31105 1 7 . 1 . 1 2 2 VAL HA H 1 4.182 0.018 . 1 . . . . A 1452 VAL HA . 31105 1 8 . 1 . 1 2 2 VAL HB H 1 2.116 0.013 . 1 . . . . A 1452 VAL HB . 31105 1 9 . 1 . 1 2 2 VAL HG11 H 1 0.872 0.013 . 1 . . . . A 1452 VAL HG11 . 31105 1 10 . 1 . 1 2 2 VAL HG12 H 1 0.872 0.013 . 1 . . . . A 1452 VAL HG12 . 31105 1 11 . 1 . 1 2 2 VAL HG13 H 1 0.872 0.013 . 1 . . . . A 1452 VAL HG13 . 31105 1 12 . 1 . 1 2 2 VAL HG21 H 1 0.872 0.013 . 1 . . . . A 1452 VAL HG21 . 31105 1 13 . 1 . 1 2 2 VAL HG22 H 1 0.872 0.013 . 1 . . . . A 1452 VAL HG22 . 31105 1 14 . 1 . 1 2 2 VAL HG23 H 1 0.872 0.013 . 1 . . . . A 1452 VAL HG23 . 31105 1 15 . 1 . 1 2 2 VAL CA C 13 62.382 0.029 . 1 . . . . A 1452 VAL CA . 31105 1 16 . 1 . 1 2 2 VAL CB C 13 32.739 0.057 . 1 . . . . A 1452 VAL CB . 31105 1 17 . 1 . 1 2 2 VAL CG1 C 13 20.284 0.001 . 1 . . . . A 1452 VAL CG1 . 31105 1 18 . 1 . 1 2 2 VAL CG2 C 13 20.284 0.001 . 1 . . . . A 1452 VAL CG2 . 31105 1 19 . 1 . 1 2 2 VAL N N 15 118.712 0.059 . 1 . . . . A 1452 VAL N . 31105 1 20 . 1 . 1 3 3 GLY H H 1 8.496 0.022 . 1 . . . . A 1453 GLY H . 31105 1 21 . 1 . 1 3 3 GLY HA2 H 1 3.956 0.002 . 1 . . . . A 1453 GLY HA2 . 31105 1 22 . 1 . 1 3 3 GLY HA3 H 1 4.016 0.004 . 1 . . . . A 1453 GLY HA3 . 31105 1 23 . 1 . 1 3 3 GLY CA C 13 45.293 0.121 . 1 . . . . A 1453 GLY CA . 31105 1 24 . 1 . 1 3 3 GLY N N 15 112.083 0.132 . 1 . . . . A 1453 GLY N . 31105 1 25 . 1 . 1 4 4 GLY H H 1 8.220 0.012 . 1 . . . . A 1454 GLY H . 31105 1 26 . 1 . 1 4 4 GLY HA2 H 1 3.969 0.016 . 1 . . . . A 1454 GLY HA2 . 31105 1 27 . 1 . 1 4 4 GLY HA3 H 1 4.158 0.004 . 1 . . . . A 1454 GLY HA3 . 31105 1 28 . 1 . 1 4 4 GLY CA C 13 45.259 0.054 . 1 . . . . A 1454 GLY CA . 31105 1 29 . 1 . 1 4 4 GLY N N 15 108.451 0.055 . 1 . . . . A 1454 GLY N . 31105 1 30 . 1 . 1 5 5 SER H H 1 8.456 0.011 . 1 . . . . A 1455 SER H . 31105 1 31 . 1 . 1 5 5 SER HB3 H 1 3.907 0.011 . 1 . . . . A 1455 SER HB3 . 31105 1 32 . 1 . 1 5 5 SER CA C 13 58.435 0.025 . 1 . . . . A 1455 SER CA . 31105 1 33 . 1 . 1 5 5 SER CB C 13 64.457 0.081 . 1 . . . . A 1455 SER CB . 31105 1 34 . 1 . 1 5 5 SER N N 15 115.402 0.089 . 1 . . . . A 1455 SER N . 31105 1 35 . 1 . 1 6 6 TRP H H 1 8.084 0.004 . 1 . . . . A 1456 TRP H . 31105 1 36 . 1 . 1 6 6 TRP HA H 1 5.129 0.005 . 1 . . . . A 1456 TRP HA . 31105 1 37 . 1 . 1 6 6 TRP HB2 H 1 3.813 0.013 . 1 . . . . A 1456 TRP HB2 . 31105 1 38 . 1 . 1 6 6 TRP HB3 H 1 3.137 0.009 . 1 . . . . A 1456 TRP HB3 . 31105 1 39 . 1 . 1 6 6 TRP HD1 H 1 6.994 0.045 . 1 . . . . A 1456 TRP HD1 . 31105 1 40 . 1 . 1 6 6 TRP HE1 H 1 10.364 0.004 . 1 . . . . A 1456 TRP HE1 . 31105 1 41 . 1 . 1 6 6 TRP HE3 H 1 7.417 0.001 . 1 . . . . A 1456 TRP HE3 . 31105 1 42 . 1 . 1 6 6 TRP HZ2 H 1 7.415 0.000 . 1 . . . . A 1456 TRP HZ2 . 31105 1 43 . 1 . 1 6 6 TRP HZ3 H 1 6.916 0.009 . 1 . . . . A 1456 TRP HZ3 . 31105 1 44 . 1 . 1 6 6 TRP HH2 H 1 7.169 0.010 . 1 . . . . A 1456 TRP HH2 . 31105 1 45 . 1 . 1 6 6 TRP CA C 13 56.263 0.023 . 1 . . . . A 1456 TRP CA . 31105 1 46 . 1 . 1 6 6 TRP CB C 13 30.407 0.174 . 1 . . . . A 1456 TRP CB . 31105 1 47 . 1 . 1 6 6 TRP CD1 C 13 126.988 0.029 . 1 . . . . A 1456 TRP CD1 . 31105 1 48 . 1 . 1 6 6 TRP CE3 C 13 120.450 0.052 . 1 . . . . A 1456 TRP CE3 . 31105 1 49 . 1 . 1 6 6 TRP CZ2 C 13 114.266 0.022 . 1 . . . . A 1456 TRP CZ2 . 31105 1 50 . 1 . 1 6 6 TRP CZ3 C 13 121.036 0.054 . 1 . . . . A 1456 TRP CZ3 . 31105 1 51 . 1 . 1 6 6 TRP CH2 C 13 124.178 0.028 . 1 . . . . A 1456 TRP CH2 . 31105 1 52 . 1 . 1 6 6 TRP N N 15 118.211 0.084 . 1 . . . . A 1456 TRP N . 31105 1 53 . 1 . 1 6 6 TRP NE1 N 15 130.265 0.010 . 1 . . . . A 1456 TRP NE1 . 31105 1 54 . 1 . 1 7 7 GLY H H 1 8.941 0.003 . 1 . . . . A 1457 GLY H . 31105 1 55 . 1 . 1 7 7 GLY HA2 H 1 3.903 0.014 . 1 . . . . A 1457 GLY HA2 . 31105 1 56 . 1 . 1 7 7 GLY HA3 H 1 3.525 0.006 . 1 . . . . A 1457 GLY HA3 . 31105 1 57 . 1 . 1 7 7 GLY CA C 13 45.758 0.002 . 1 . . . . A 1457 GLY CA . 31105 1 58 . 1 . 1 7 7 GLY N N 15 106.812 0.077 . 1 . . . . A 1457 GLY N . 31105 1 59 . 1 . 1 8 8 VAL H H 1 8.190 0.006 . 1 . . . . A 1458 VAL H . 31105 1 60 . 1 . 1 8 8 VAL HA H 1 4.206 0.029 . 1 . . . . A 1458 VAL HA . 31105 1 61 . 1 . 1 8 8 VAL HB H 1 2.129 0.011 . 1 . . . . A 1458 VAL HB . 31105 1 62 . 1 . 1 8 8 VAL HG11 H 1 0.897 0.006 . 1 . . . . A 1458 VAL HG11 . 31105 1 63 . 1 . 1 8 8 VAL HG12 H 1 0.897 0.006 . 1 . . . . A 1458 VAL HG12 . 31105 1 64 . 1 . 1 8 8 VAL HG13 H 1 0.897 0.006 . 1 . . . . A 1458 VAL HG13 . 31105 1 65 . 1 . 1 8 8 VAL HG21 H 1 0.932 0.001 . 1 . . . . A 1458 VAL HG21 . 31105 1 66 . 1 . 1 8 8 VAL HG22 H 1 0.932 0.001 . 1 . . . . A 1458 VAL HG22 . 31105 1 67 . 1 . 1 8 8 VAL HG23 H 1 0.932 0.001 . 1 . . . . A 1458 VAL HG23 . 31105 1 68 . 1 . 1 8 8 VAL CA C 13 62.240 0.088 . 1 . . . . A 1458 VAL CA . 31105 1 69 . 1 . 1 8 8 VAL CB C 13 32.690 0.148 . 1 . . . . A 1458 VAL CB . 31105 1 70 . 1 . 1 8 8 VAL CG1 C 13 20.203 0.000 . 1 . . . . A 1458 VAL CG1 . 31105 1 71 . 1 . 1 8 8 VAL CG2 C 13 21.207 0.001 . 1 . . . . A 1458 VAL CG2 . 31105 1 72 . 1 . 1 8 8 VAL N N 15 118.451 0.225 . 1 . . . . A 1458 VAL N . 31105 1 73 . 1 . 1 9 9 PHE H H 1 9.381 0.005 . 1 . . . . A 1459 PHE H . 31105 1 74 . 1 . 1 9 9 PHE HA H 1 4.137 0.002 . 1 . . . . A 1459 PHE HA . 31105 1 75 . 1 . 1 9 9 PHE HB2 H 1 3.105 0.013 . 1 . . . . A 1459 PHE HB2 . 31105 1 76 . 1 . 1 9 9 PHE HB3 H 1 2.693 0.010 . 1 . . . . A 1459 PHE HB3 . 31105 1 77 . 1 . 1 9 9 PHE HD1 H 1 6.745 0.012 . 1 . . . . A 1459 PHE HD1 . 31105 1 78 . 1 . 1 9 9 PHE HE1 H 1 7.245 0.008 . 1 . . . . A 1459 PHE HE1 . 31105 1 79 . 1 . 1 9 9 PHE CA C 13 59.741 0.016 . 1 . . . . A 1459 PHE CA . 31105 1 80 . 1 . 1 9 9 PHE CB C 13 39.406 0.051 . 1 . . . . A 1459 PHE CB . 31105 1 81 . 1 . 1 9 9 PHE CD1 C 13 131.239 0.078 . 1 . . . . A 1459 PHE CD1 . 31105 1 82 . 1 . 1 9 9 PHE CE1 C 13 131.233 0.044 . 1 . . . . A 1459 PHE CE1 . 31105 1 83 . 1 . 1 9 9 PHE N N 15 127.847 0.063 . 1 . . . . A 1459 PHE N . 31105 1 84 . 2 . 2 1 1 SER HA H 1 4.753 0.000 . 1 . . . . B 1503 SER HA . 31105 1 85 . 2 . 2 1 1 SER HB2 H 1 3.947 0.008 . 1 . . . . B 1503 SER HB2 . 31105 1 86 . 2 . 2 1 1 SER HB3 H 1 3.989 0.009 . 1 . . . . B 1503 SER HB3 . 31105 1 87 . 2 . 2 1 1 SER CA C 13 59.591 0.013 . 1 . . . . B 1503 SER CA . 31105 1 88 . 2 . 2 1 1 SER CB C 13 63.558 0.089 . 1 . . . . B 1503 SER CB . 31105 1 89 . 2 . 2 2 2 LEU H H 1 8.147 0.002 . 1 . . . . B 1504 LEU H . 31105 1 90 . 2 . 2 2 2 LEU HA H 1 4.425 0.000 . 1 . . . . B 1504 LEU HA . 31105 1 91 . 2 . 2 2 2 LEU HB2 H 1 1.719 0.000 . 1 . . . . B 1504 LEU HB2 . 31105 1 92 . 2 . 2 2 2 LEU HB3 H 1 1.563 0.000 . 1 . . . . B 1504 LEU HB3 . 31105 1 93 . 2 . 2 2 2 LEU HG H 1 1.564 0.000 . 1 . . . . B 1504 LEU HG . 31105 1 94 . 2 . 2 2 2 LEU HD11 H 1 0.580 0.000 . 1 . . . . B 1504 LEU HD11 . 31105 1 95 . 2 . 2 2 2 LEU HD12 H 1 0.580 0.000 . 1 . . . . B 1504 LEU HD12 . 31105 1 96 . 2 . 2 2 2 LEU HD13 H 1 0.580 0.000 . 1 . . . . B 1504 LEU HD13 . 31105 1 97 . 2 . 2 2 2 LEU HD21 H 1 0.771 0.000 . 1 . . . . B 1504 LEU HD21 . 31105 1 98 . 2 . 2 2 2 LEU HD22 H 1 0.771 0.000 . 1 . . . . B 1504 LEU HD22 . 31105 1 99 . 2 . 2 2 2 LEU HD23 H 1 0.771 0.000 . 1 . . . . B 1504 LEU HD23 . 31105 1 100 . 2 . 2 2 2 LEU CA C 13 55.597 0.000 . 1 . . . . B 1504 LEU CA . 31105 1 101 . 2 . 2 2 2 LEU CB C 13 42.377 0.000 . 1 . . . . B 1504 LEU CB . 31105 1 102 . 2 . 2 2 2 LEU CG C 13 27.138 0.000 . 1 . . . . B 1504 LEU CG . 31105 1 103 . 2 . 2 2 2 LEU CD1 C 13 23.243 0.000 . 1 . . . . B 1504 LEU CD1 . 31105 1 104 . 2 . 2 2 2 LEU CD2 C 13 25.084 0.000 . 1 . . . . B 1504 LEU CD2 . 31105 1 105 . 2 . 2 2 2 LEU N N 15 122.018 0.000 . 1 . . . . B 1504 LEU N . 31105 1 106 . 2 . 2 3 3 VAL H H 1 8.038 0.000 . 1 . . . . B 1505 VAL H . 31105 1 107 . 2 . 2 3 3 VAL HA H 1 4.285 0.000 . 1 . . . . B 1505 VAL HA . 31105 1 108 . 2 . 2 3 3 VAL HB H 1 2.143 0.000 . 1 . . . . B 1505 VAL HB . 31105 1 109 . 2 . 2 3 3 VAL HG11 H 1 0.925 0.000 . 1 . . . . B 1505 VAL HG11 . 31105 1 110 . 2 . 2 3 3 VAL HG12 H 1 0.925 0.000 . 1 . . . . B 1505 VAL HG12 . 31105 1 111 . 2 . 2 3 3 VAL HG13 H 1 0.925 0.000 . 1 . . . . B 1505 VAL HG13 . 31105 1 112 . 2 . 2 3 3 VAL HG21 H 1 0.925 0.000 . 1 . . . . B 1505 VAL HG21 . 31105 1 113 . 2 . 2 3 3 VAL HG22 H 1 0.925 0.000 . 1 . . . . B 1505 VAL HG22 . 31105 1 114 . 2 . 2 3 3 VAL HG23 H 1 0.925 0.000 . 1 . . . . B 1505 VAL HG23 . 31105 1 115 . 2 . 2 3 3 VAL C C 13 175.332 0.000 . 1 . . . . B 1505 VAL C . 31105 1 116 . 2 . 2 3 3 VAL CA C 13 63.282 0.000 . 1 . . . . B 1505 VAL CA . 31105 1 117 . 2 . 2 3 3 VAL CB C 13 33.483 0.000 . 1 . . . . B 1505 VAL CB . 31105 1 118 . 2 . 2 3 3 VAL CG1 C 13 20.500 0.000 . 1 . . . . B 1505 VAL CG1 . 31105 1 119 . 2 . 2 3 3 VAL CG2 C 13 21.656 0.000 . 1 . . . . B 1505 VAL CG2 . 31105 1 120 . 2 . 2 3 3 VAL N N 15 118.179 0.000 . 1 . . . . B 1505 VAL N . 31105 1 121 . 2 . 2 4 4 THR H H 1 7.709 0.000 . 1 . . . . B 1506 THR H . 31105 1 122 . 2 . 2 4 4 THR HA H 1 3.999 0.000 . 1 . . . . B 1506 THR HA . 31105 1 123 . 2 . 2 4 4 THR HB H 1 3.453 0.000 . 1 . . . . B 1506 THR HB . 31105 1 124 . 2 . 2 4 4 THR HG21 H 1 0.788 0.000 . 1 . . . . B 1506 THR HG21 . 31105 1 125 . 2 . 2 4 4 THR HG22 H 1 0.788 0.000 . 1 . . . . B 1506 THR HG22 . 31105 1 126 . 2 . 2 4 4 THR HG23 H 1 0.788 0.000 . 1 . . . . B 1506 THR HG23 . 31105 1 127 . 2 . 2 4 4 THR C C 13 172.474 0.000 . 1 . . . . B 1506 THR C . 31105 1 128 . 2 . 2 4 4 THR CA C 13 59.348 0.000 . 1 . . . . B 1506 THR CA . 31105 1 129 . 2 . 2 4 4 THR CB C 13 71.908 0.000 . 1 . . . . B 1506 THR CB . 31105 1 130 . 2 . 2 4 4 THR CG2 C 13 21.702 0.000 . 1 . . . . B 1506 THR CG2 . 31105 1 131 . 2 . 2 4 4 THR N N 15 114.071 0.000 . 1 . . . . B 1506 THR N . 31105 1 132 . 2 . 2 5 5 CYS H H 1 7.613 0.000 . 1 . . . . B 1507 CYS H . 31105 1 133 . 2 . 2 5 5 CYS HA H 1 4.984 0.000 . 1 . . . . B 1507 CYS HA . 31105 1 134 . 2 . 2 5 5 CYS HB3 H 1 3.385 0.000 . 1 . . . . B 1507 CYS HB3 . 31105 1 135 . 2 . 2 5 5 CYS CA C 13 56.065 0.000 . 1 . . . . B 1507 CYS CA . 31105 1 136 . 2 . 2 5 5 CYS CB C 13 32.256 0.000 . 1 . . . . B 1507 CYS CB . 31105 1 137 . 2 . 2 5 5 CYS N N 15 127.339 0.000 . 1 . . . . B 1507 CYS N . 31105 1 138 . 2 . 2 6 6 PRO HA H 1 4.572 0.000 . 1 . . . . B 1508 PRO HA . 31105 1 139 . 2 . 2 6 6 PRO HG3 H 1 2.033 0.000 . 1 . . . . B 1508 PRO HG3 . 31105 1 140 . 2 . 2 6 6 PRO HD3 H 1 3.832 0.000 . 1 . . . . B 1508 PRO HD3 . 31105 1 141 . 2 . 2 6 6 PRO CB C 13 32.178 0.000 . 1 . . . . B 1508 PRO CB . 31105 1 142 . 2 . 2 6 6 PRO CG C 13 27.321 0.000 . 1 . . . . B 1508 PRO CG . 31105 1 143 . 2 . 2 6 6 PRO CD C 13 50.615 0.000 . 1 . . . . B 1508 PRO CD . 31105 1 144 . 2 . 2 7 7 ILE H H 1 8.874 0.000 . 1 . . . . B 1509 ILE H . 31105 1 145 . 2 . 2 7 7 ILE HA H 1 4.003 0.000 . 1 . . . . B 1509 ILE HA . 31105 1 146 . 2 . 2 7 7 ILE HB H 1 2.017 0.000 . 1 . . . . B 1509 ILE HB . 31105 1 147 . 2 . 2 7 7 ILE HG13 H 1 1.560 0.000 . 1 . . . . B 1509 ILE HG13 . 31105 1 148 . 2 . 2 7 7 ILE HG21 H 1 1.019 0.000 . 1 . . . . B 1509 ILE HG21 . 31105 1 149 . 2 . 2 7 7 ILE HG22 H 1 1.019 0.000 . 1 . . . . B 1509 ILE HG22 . 31105 1 150 . 2 . 2 7 7 ILE HG23 H 1 1.019 0.000 . 1 . . . . B 1509 ILE HG23 . 31105 1 151 . 2 . 2 7 7 ILE HD11 H 1 0.937 0.000 . 1 . . . . B 1509 ILE HD11 . 31105 1 152 . 2 . 2 7 7 ILE HD12 H 1 0.937 0.000 . 1 . . . . B 1509 ILE HD12 . 31105 1 153 . 2 . 2 7 7 ILE HD13 H 1 0.937 0.000 . 1 . . . . B 1509 ILE HD13 . 31105 1 154 . 2 . 2 7 7 ILE C C 13 176.259 0.000 . 1 . . . . B 1509 ILE C . 31105 1 155 . 2 . 2 7 7 ILE CA C 13 63.065 0.000 . 1 . . . . B 1509 ILE CA . 31105 1 156 . 2 . 2 7 7 ILE CB C 13 37.853 0.000 . 1 . . . . B 1509 ILE CB . 31105 1 157 . 2 . 2 7 7 ILE CG1 C 13 27.977 0.000 . 1 . . . . B 1509 ILE CG1 . 31105 1 158 . 2 . 2 7 7 ILE CG2 C 13 17.254 0.000 . 1 . . . . B 1509 ILE CG2 . 31105 1 159 . 2 . 2 7 7 ILE CD1 C 13 13.083 0.000 . 1 . . . . B 1509 ILE CD1 . 31105 1 160 . 2 . 2 7 7 ILE N N 15 121.382 0.000 . 1 . . . . B 1509 ILE N . 31105 1 161 . 2 . 2 8 8 CYS H H 1 7.712 0.000 . 1 . . . . B 1510 CYS H . 31105 1 162 . 2 . 2 8 8 CYS HB3 H 1 3.221 0.000 . 1 . . . . B 1510 CYS HB3 . 31105 1 163 . 2 . 2 8 8 CYS C C 13 176.448 0.000 . 1 . . . . B 1510 CYS C . 31105 1 164 . 2 . 2 8 8 CYS CB C 13 31.301 0.000 . 1 . . . . B 1510 CYS CB . 31105 1 165 . 2 . 2 8 8 CYS N N 15 115.711 0.000 . 1 . . . . B 1510 CYS N . 31105 1 166 . 2 . 2 9 9 HIS H H 1 7.719 0.000 . 1 . . . . B 1511 HIS H . 31105 1 167 . 2 . 2 9 9 HIS HA H 1 4.419 0.000 . 1 . . . . B 1511 HIS HA . 31105 1 168 . 2 . 2 9 9 HIS HB3 H 1 3.322 0.000 . 1 . . . . B 1511 HIS HB3 . 31105 1 169 . 2 . 2 9 9 HIS HD2 H 1 6.987 0.000 . 1 . . . . B 1511 HIS HD2 . 31105 1 170 . 2 . 2 9 9 HIS CA C 13 56.103 0.000 . 1 . . . . B 1511 HIS CA . 31105 1 171 . 2 . 2 9 9 HIS CB C 13 26.504 0.000 . 1 . . . . B 1511 HIS CB . 31105 1 172 . 2 . 2 9 9 HIS CD2 C 13 119.484 0.000 . 1 . . . . B 1511 HIS CD2 . 31105 1 173 . 2 . 2 9 9 HIS N N 15 116.849 0.000 . 1 . . . . B 1511 HIS N . 31105 1 174 . 2 . 2 10 10 ALA H H 1 8.476 0.000 . 1 . . . . B 1512 ALA H . 31105 1 175 . 2 . 2 10 10 ALA HA H 1 4.940 0.000 . 1 . . . . B 1512 ALA HA . 31105 1 176 . 2 . 2 10 10 ALA HB1 H 1 1.534 0.000 . 1 . . . . B 1512 ALA HB1 . 31105 1 177 . 2 . 2 10 10 ALA HB2 H 1 1.534 0.000 . 1 . . . . B 1512 ALA HB2 . 31105 1 178 . 2 . 2 10 10 ALA HB3 H 1 1.534 0.000 . 1 . . . . B 1512 ALA HB3 . 31105 1 179 . 2 . 2 10 10 ALA CA C 13 50.073 0.000 . 1 . . . . B 1512 ALA CA . 31105 1 180 . 2 . 2 10 10 ALA CB C 13 20.110 0.000 . 1 . . . . B 1512 ALA CB . 31105 1 181 . 2 . 2 10 10 ALA N N 15 124.968 0.000 . 1 . . . . B 1512 ALA N . 31105 1 182 . 2 . 2 11 11 PRO HA H 1 4.469 0.000 . 1 . . . . B 1513 PRO HA . 31105 1 183 . 2 . 2 11 11 PRO HB3 H 1 2.405 0.000 . 1 . . . . B 1513 PRO HB3 . 31105 1 184 . 2 . 2 11 11 PRO HG3 H 1 2.033 0.000 . 1 . . . . B 1513 PRO HG3 . 31105 1 185 . 2 . 2 11 11 PRO HD3 H 1 4.250 0.000 . 1 . . . . B 1513 PRO HD3 . 31105 1 186 . 2 . 2 11 11 PRO CA C 13 64.222 0.000 . 1 . . . . B 1513 PRO CA . 31105 1 187 . 2 . 2 11 11 PRO CB C 13 32.311 0.000 . 1 . . . . B 1513 PRO CB . 31105 1 188 . 2 . 2 11 11 PRO CG C 13 27.711 0.000 . 1 . . . . B 1513 PRO CG . 31105 1 189 . 2 . 2 11 11 PRO CD C 13 52.440 0.000 . 1 . . . . B 1513 PRO CD . 31105 1 190 . 2 . 2 12 12 TYR HA H 1 4.772 0.000 . 1 . . . . B 1514 TYR HA . 31105 1 191 . 2 . 2 12 12 TYR HD1 H 1 6.482 0.000 . 1 . . . . B 1514 TYR HD1 . 31105 1 192 . 2 . 2 12 12 TYR HD2 H 1 6.482 0.000 . 1 . . . . B 1514 TYR HD2 . 31105 1 193 . 2 . 2 12 12 TYR HE1 H 1 6.142 0.000 . 1 . . . . B 1514 TYR HE1 . 31105 1 194 . 2 . 2 12 12 TYR HE2 H 1 6.142 0.000 . 1 . . . . B 1514 TYR HE2 . 31105 1 195 . 2 . 2 12 12 TYR CD1 C 13 131.923 0.000 . 1 . . . . B 1514 TYR CD1 . 31105 1 196 . 2 . 2 12 12 TYR CD2 C 13 131.923 0.000 . 1 . . . . B 1514 TYR CD2 . 31105 1 197 . 2 . 2 12 12 TYR CE1 C 13 117.229 0.000 . 1 . . . . B 1514 TYR CE1 . 31105 1 198 . 2 . 2 12 12 TYR CE2 C 13 117.229 0.000 . 1 . . . . B 1514 TYR CE2 . 31105 1 199 . 2 . 2 13 13 VAL HA H 1 4.497 0.000 . 1 . . . . B 1515 VAL HA . 31105 1 200 . 2 . 2 13 13 VAL HB H 1 2.274 0.000 . 1 . . . . B 1515 VAL HB . 31105 1 201 . 2 . 2 13 13 VAL HG11 H 1 1.015 0.000 . 1 . . . . B 1515 VAL HG11 . 31105 1 202 . 2 . 2 13 13 VAL HG12 H 1 1.015 0.000 . 1 . . . . B 1515 VAL HG12 . 31105 1 203 . 2 . 2 13 13 VAL HG13 H 1 1.015 0.000 . 1 . . . . B 1515 VAL HG13 . 31105 1 204 . 2 . 2 13 13 VAL HG21 H 1 1.015 0.000 . 1 . . . . B 1515 VAL HG21 . 31105 1 205 . 2 . 2 13 13 VAL HG22 H 1 1.015 0.000 . 1 . . . . B 1515 VAL HG22 . 31105 1 206 . 2 . 2 13 13 VAL HG23 H 1 1.015 0.000 . 1 . . . . B 1515 VAL HG23 . 31105 1 207 . 2 . 2 13 13 VAL C C 13 176.262 0.000 . 1 . . . . B 1515 VAL C . 31105 1 208 . 2 . 2 13 13 VAL CB C 13 34.468 0.000 . 1 . . . . B 1515 VAL CB . 31105 1 209 . 2 . 2 13 13 VAL CG1 C 13 21.506 0.000 . 1 . . . . B 1515 VAL CG1 . 31105 1 210 . 2 . 2 13 13 VAL CG2 C 13 20.054 0.000 . 1 . . . . B 1515 VAL CG2 . 31105 1 211 . 2 . 2 14 14 GLU H H 1 8.625 0.000 . 1 . . . . B 1516 GLU H . 31105 1 212 . 2 . 2 14 14 GLU HA H 1 3.869 0.000 . 1 . . . . B 1516 GLU HA . 31105 1 213 . 2 . 2 14 14 GLU HB3 H 1 1.990 0.000 . 1 . . . . B 1516 GLU HB3 . 31105 1 214 . 2 . 2 14 14 GLU HG3 H 1 2.345 0.000 . 1 . . . . B 1516 GLU HG3 . 31105 1 215 . 2 . 2 14 14 GLU CA C 13 59.587 0.000 . 1 . . . . B 1516 GLU CA . 31105 1 216 . 2 . 2 14 14 GLU CB C 13 29.726 0.000 . 1 . . . . B 1516 GLU CB . 31105 1 217 . 2 . 2 14 14 GLU CG C 13 36.456 0.000 . 1 . . . . B 1516 GLU CG . 31105 1 218 . 2 . 2 14 14 GLU N N 15 123.030 0.000 . 1 . . . . B 1516 GLU N . 31105 1 219 . 2 . 2 15 15 GLU H H 1 8.702 0.000 . 1 . . . . B 1517 GLU H . 31105 1 220 . 2 . 2 15 15 GLU HA H 1 3.888 0.000 . 1 . . . . B 1517 GLU HA . 31105 1 221 . 2 . 2 15 15 GLU HG3 H 1 2.210 0.000 . 1 . . . . B 1517 GLU HG3 . 31105 1 222 . 2 . 2 15 15 GLU CA C 13 58.633 0.000 . 1 . . . . B 1517 GLU CA . 31105 1 223 . 2 . 2 15 15 GLU CG C 13 36.782 0.000 . 1 . . . . B 1517 GLU CG . 31105 1 224 . 2 . 2 15 15 GLU N N 15 122.620 0.000 . 1 . . . . B 1517 GLU N . 31105 1 225 . 2 . 2 16 16 ASP H H 1 9.036 0.000 . 1 . . . . B 1518 ASP H . 31105 1 226 . 2 . 2 16 16 ASP HA H 1 4.588 0.000 . 1 . . . . B 1518 ASP HA . 31105 1 227 . 2 . 2 16 16 ASP HB3 H 1 2.493 0.000 . 1 . . . . B 1518 ASP HB3 . 31105 1 228 . 2 . 2 16 16 ASP C C 13 176.249 0.000 . 1 . . . . B 1518 ASP C . 31105 1 229 . 2 . 2 16 16 ASP CA C 13 55.982 0.000 . 1 . . . . B 1518 ASP CA . 31105 1 230 . 2 . 2 16 16 ASP CB C 13 42.589 0.000 . 1 . . . . B 1518 ASP CB . 31105 1 231 . 2 . 2 16 16 ASP N N 15 119.896 0.000 . 1 . . . . B 1518 ASP N . 31105 1 232 . 2 . 2 17 17 LEU H H 1 8.598 0.000 . 1 . . . . B 1519 LEU H . 31105 1 233 . 2 . 2 17 17 LEU HA H 1 4.631 0.000 . 1 . . . . B 1519 LEU HA . 31105 1 234 . 2 . 2 17 17 LEU HB3 H 1 1.618 0.000 . 1 . . . . B 1519 LEU HB3 . 31105 1 235 . 2 . 2 17 17 LEU HG H 1 1.506 0.000 . 1 . . . . B 1519 LEU HG . 31105 1 236 . 2 . 2 17 17 LEU HD21 H 1 0.831 0.000 . 1 . . . . B 1519 LEU HD21 . 31105 1 237 . 2 . 2 17 17 LEU HD22 H 1 0.831 0.000 . 1 . . . . B 1519 LEU HD22 . 31105 1 238 . 2 . 2 17 17 LEU HD23 H 1 0.831 0.000 . 1 . . . . B 1519 LEU HD23 . 31105 1 239 . 2 . 2 17 17 LEU CB C 13 42.528 0.000 . 1 . . . . B 1519 LEU CB . 31105 1 240 . 2 . 2 17 17 LEU CG C 13 27.111 0.000 . 1 . . . . B 1519 LEU CG . 31105 1 241 . 2 . 2 17 17 LEU CD1 C 13 23.977 0.000 . 1 . . . . B 1519 LEU CD1 . 31105 1 242 . 2 . 2 17 17 LEU CD2 C 13 24.895 0.000 . 1 . . . . B 1519 LEU CD2 . 31105 1 243 . 2 . 2 17 17 LEU N N 15 122.066 0.000 . 1 . . . . B 1519 LEU N . 31105 1 244 . 2 . 2 18 18 LEU H H 1 9.205 0.000 . 1 . . . . B 1520 LEU H . 31105 1 245 . 2 . 2 18 18 LEU HA H 1 5.279 0.000 . 1 . . . . B 1520 LEU HA . 31105 1 246 . 2 . 2 18 18 LEU HB3 H 1 1.656 0.000 . 1 . . . . B 1520 LEU HB3 . 31105 1 247 . 2 . 2 18 18 LEU HG H 1 1.396 0.000 . 1 . . . . B 1520 LEU HG . 31105 1 248 . 2 . 2 18 18 LEU C C 13 174.812 0.000 . 1 . . . . B 1520 LEU C . 31105 1 249 . 2 . 2 18 18 LEU CA C 13 53.852 0.000 . 1 . . . . B 1520 LEU CA . 31105 1 250 . 2 . 2 18 18 LEU CB C 13 46.493 0.000 . 1 . . . . B 1520 LEU CB . 31105 1 251 . 2 . 2 18 18 LEU CG C 13 27.198 0.000 . 1 . . . . B 1520 LEU CG . 31105 1 252 . 2 . 2 18 18 LEU CD2 C 13 24.341 0.000 . 1 . . . . B 1520 LEU CD2 . 31105 1 253 . 2 . 2 18 18 LEU N N 15 128.881 0.000 . 1 . . . . B 1520 LEU N . 31105 1 254 . 2 . 2 19 19 ILE H H 1 8.852 0.000 . 1 . . . . B 1521 ILE H . 31105 1 255 . 2 . 2 19 19 ILE HB H 1 1.214 0.000 . 1 . . . . B 1521 ILE HB . 31105 1 256 . 2 . 2 19 19 ILE HG13 H 1 1.316 0.000 . 1 . . . . B 1521 ILE HG13 . 31105 1 257 . 2 . 2 19 19 ILE HG21 H 1 0.230 0.000 . 1 . . . . B 1521 ILE HG21 . 31105 1 258 . 2 . 2 19 19 ILE HG22 H 1 0.230 0.000 . 1 . . . . B 1521 ILE HG22 . 31105 1 259 . 2 . 2 19 19 ILE HG23 H 1 0.230 0.000 . 1 . . . . B 1521 ILE HG23 . 31105 1 260 . 2 . 2 19 19 ILE HD11 H 1 0.066 0.000 . 1 . . . . B 1521 ILE HD11 . 31105 1 261 . 2 . 2 19 19 ILE HD12 H 1 0.066 0.000 . 1 . . . . B 1521 ILE HD12 . 31105 1 262 . 2 . 2 19 19 ILE HD13 H 1 0.066 0.000 . 1 . . . . B 1521 ILE HD13 . 31105 1 263 . 2 . 2 19 19 ILE C C 13 170.792 0.000 . 1 . . . . B 1521 ILE C . 31105 1 264 . 2 . 2 19 19 ILE CB C 13 43.650 0.000 . 1 . . . . B 1521 ILE CB . 31105 1 265 . 2 . 2 19 19 ILE CG1 C 13 28.757 0.000 . 1 . . . . B 1521 ILE CG1 . 31105 1 266 . 2 . 2 19 19 ILE CG2 C 13 14.761 0.000 . 1 . . . . B 1521 ILE CG2 . 31105 1 267 . 2 . 2 19 19 ILE CD1 C 13 14.729 0.000 . 1 . . . . B 1521 ILE CD1 . 31105 1 268 . 2 . 2 19 19 ILE N N 15 117.831 0.000 . 1 . . . . B 1521 ILE N . 31105 1 269 . 2 . 2 20 20 GLN H H 1 7.541 0.000 . 1 . . . . B 1522 GLN H . 31105 1 270 . 2 . 2 20 20 GLN HA H 1 4.517 0.000 . 1 . . . . B 1522 GLN HA . 31105 1 271 . 2 . 2 20 20 GLN HB3 H 1 1.016 0.000 . 1 . . . . B 1522 GLN HB3 . 31105 1 272 . 2 . 2 20 20 GLN HG3 H 1 0.504 0.000 . 1 . . . . B 1522 GLN HG3 . 31105 1 273 . 2 . 2 20 20 GLN HE21 H 1 6.862 0.000 . 1 . . . . B 1522 GLN HE21 . 31105 1 274 . 2 . 2 20 20 GLN HE22 H 1 6.746 0.000 . 1 . . . . B 1522 GLN HE22 . 31105 1 275 . 2 . 2 20 20 GLN C C 13 175.503 0.000 . 1 . . . . B 1522 GLN C . 31105 1 276 . 2 . 2 20 20 GLN CB C 13 28.976 0.000 . 1 . . . . B 1522 GLN CB . 31105 1 277 . 2 . 2 20 20 GLN CG C 13 32.467 0.000 . 1 . . . . B 1522 GLN CG . 31105 1 278 . 2 . 2 20 20 GLN N N 15 126.642 0.000 . 1 . . . . B 1522 GLN N . 31105 1 279 . 2 . 2 20 20 GLN NE2 N 15 109.704 0.000 . 1 . . . . B 1522 GLN NE2 . 31105 1 280 . 2 . 2 21 21 CYS H H 1 8.227 0.000 . 1 . . . . B 1523 CYS H . 31105 1 281 . 2 . 2 21 21 CYS HA H 1 4.590 0.000 . 1 . . . . B 1523 CYS HA . 31105 1 282 . 2 . 2 21 21 CYS HB3 H 1 3.446 0.000 . 1 . . . . B 1523 CYS HB3 . 31105 1 283 . 2 . 2 21 21 CYS C C 13 177.308 0.000 . 1 . . . . B 1523 CYS C . 31105 1 284 . 2 . 2 21 21 CYS CB C 13 32.291 0.000 . 1 . . . . B 1523 CYS CB . 31105 1 285 . 2 . 2 21 21 CYS N N 15 128.075 0.000 . 1 . . . . B 1523 CYS N . 31105 1 286 . 2 . 2 22 22 ARG H H 1 8.979 0.000 . 1 . . . . B 1524 ARG H . 31105 1 287 . 2 . 2 22 22 ARG HA H 1 4.153 0.000 . 1 . . . . B 1524 ARG HA . 31105 1 288 . 2 . 2 22 22 ARG HB3 H 1 1.767 0.000 . 1 . . . . B 1524 ARG HB3 . 31105 1 289 . 2 . 2 22 22 ARG HG3 H 1 1.801 0.000 . 1 . . . . B 1524 ARG HG3 . 31105 1 290 . 2 . 2 22 22 ARG HD3 H 1 3.094 0.000 . 1 . . . . B 1524 ARG HD3 . 31105 1 291 . 2 . 2 22 22 ARG C C 13 175.830 0.000 . 1 . . . . B 1524 ARG C . 31105 1 292 . 2 . 2 22 22 ARG CA C 13 57.828 0.000 . 1 . . . . B 1524 ARG CA . 31105 1 293 . 2 . 2 22 22 ARG CB C 13 29.780 0.000 . 1 . . . . B 1524 ARG CB . 31105 1 294 . 2 . 2 22 22 ARG CG C 13 25.344 0.000 . 1 . . . . B 1524 ARG CG . 31105 1 295 . 2 . 2 22 22 ARG CD C 13 44.342 0.000 . 1 . . . . B 1524 ARG CD . 31105 1 296 . 2 . 2 22 22 ARG N N 15 128.682 0.000 . 1 . . . . B 1524 ARG N . 31105 1 297 . 2 . 2 23 23 HIS H H 1 9.385 0.000 . 1 . . . . B 1525 HIS H . 31105 1 298 . 2 . 2 23 23 HIS HA H 1 4.528 0.000 . 1 . . . . B 1525 HIS HA . 31105 1 299 . 2 . 2 23 23 HIS HB3 H 1 3.734 0.000 . 1 . . . . B 1525 HIS HB3 . 31105 1 300 . 2 . 2 23 23 HIS HD2 H 1 7.511 0.000 . 1 . . . . B 1525 HIS HD2 . 31105 1 301 . 2 . 2 23 23 HIS CB C 13 29.562 0.000 . 1 . . . . B 1525 HIS CB . 31105 1 302 . 2 . 2 23 23 HIS CD2 C 13 120.714 0.000 . 1 . . . . B 1525 HIS CD2 . 31105 1 303 . 2 . 2 23 23 HIS N N 15 124.072 0.000 . 1 . . . . B 1525 HIS N . 31105 1 304 . 2 . 2 24 24 CYS H H 1 8.623 0.000 . 1 . . . . B 1526 CYS H . 31105 1 305 . 2 . 2 24 24 CYS HA H 1 4.642 0.000 . 1 . . . . B 1526 CYS HA . 31105 1 306 . 2 . 2 24 24 CYS HB3 H 1 2.794 0.000 . 1 . . . . B 1526 CYS HB3 . 31105 1 307 . 2 . 2 24 24 CYS C C 13 175.924 0.000 . 1 . . . . B 1526 CYS C . 31105 1 308 . 2 . 2 24 24 CYS CB C 13 31.137 0.000 . 1 . . . . B 1526 CYS CB . 31105 1 309 . 2 . 2 24 24 CYS N N 15 118.554 0.000 . 1 . . . . B 1526 CYS N . 31105 1 310 . 2 . 2 25 25 GLU H H 1 7.257 0.000 . 1 . . . . B 1527 GLU H . 31105 1 311 . 2 . 2 25 25 GLU HA H 1 3.980 0.000 . 1 . . . . B 1527 GLU HA . 31105 1 312 . 2 . 2 25 25 GLU HB3 H 1 2.088 0.000 . 1 . . . . B 1527 GLU HB3 . 31105 1 313 . 2 . 2 25 25 GLU HG3 H 1 1.865 0.000 . 1 . . . . B 1527 GLU HG3 . 31105 1 314 . 2 . 2 25 25 GLU C C 13 175.497 0.000 . 1 . . . . B 1527 GLU C . 31105 1 315 . 2 . 2 25 25 GLU CA C 13 58.674 0.000 . 1 . . . . B 1527 GLU CA . 31105 1 316 . 2 . 2 25 25 GLU CB C 13 27.361 0.000 . 1 . . . . B 1527 GLU CB . 31105 1 317 . 2 . 2 25 25 GLU CG C 13 37.597 0.000 . 1 . . . . B 1527 GLU CG . 31105 1 318 . 2 . 2 25 25 GLU N N 15 114.877 0.000 . 1 . . . . B 1527 GLU N . 31105 1 319 . 2 . 2 26 26 ARG H H 1 8.094 0.000 . 1 . . . . B 1528 ARG H . 31105 1 320 . 2 . 2 26 26 ARG HA H 1 4.384 0.000 . 1 . . . . B 1528 ARG HA . 31105 1 321 . 2 . 2 26 26 ARG HB3 H 1 1.816 0.000 . 1 . . . . B 1528 ARG HB3 . 31105 1 322 . 2 . 2 26 26 ARG HG3 H 1 1.950 0.000 . 1 . . . . B 1528 ARG HG3 . 31105 1 323 . 2 . 2 26 26 ARG HD3 H 1 3.406 0.000 . 1 . . . . B 1528 ARG HD3 . 31105 1 324 . 2 . 2 26 26 ARG C C 13 175.509 0.000 . 1 . . . . B 1528 ARG C . 31105 1 325 . 2 . 2 26 26 ARG CA C 13 57.364 0.000 . 1 . . . . B 1528 ARG CA . 31105 1 326 . 2 . 2 26 26 ARG CB C 13 31.795 0.000 . 1 . . . . B 1528 ARG CB . 31105 1 327 . 2 . 2 26 26 ARG CG C 13 27.411 0.000 . 1 . . . . B 1528 ARG CG . 31105 1 328 . 2 . 2 26 26 ARG CD C 13 44.385 0.000 . 1 . . . . B 1528 ARG CD . 31105 1 329 . 2 . 2 26 26 ARG N N 15 120.887 0.000 . 1 . . . . B 1528 ARG N . 31105 1 330 . 2 . 2 27 27 TRP H H 1 8.193 0.000 . 1 . . . . B 1529 TRP H . 31105 1 331 . 2 . 2 27 27 TRP HA H 1 4.941 0.000 . 1 . . . . B 1529 TRP HA . 31105 1 332 . 2 . 2 27 27 TRP HB3 H 1 2.944 0.000 . 1 . . . . B 1529 TRP HB3 . 31105 1 333 . 2 . 2 27 27 TRP HD1 H 1 7.200 0.000 . 1 . . . . B 1529 TRP HD1 . 31105 1 334 . 2 . 2 27 27 TRP HE1 H 1 10.138 0.000 . 1 . . . . B 1529 TRP HE1 . 31105 1 335 . 2 . 2 27 27 TRP HE3 H 1 7.130 0.000 . 1 . . . . B 1529 TRP HE3 . 31105 1 336 . 2 . 2 27 27 TRP HZ2 H 1 7.287 0.000 . 1 . . . . B 1529 TRP HZ2 . 31105 1 337 . 2 . 2 27 27 TRP HZ3 H 1 6.633 0.000 . 1 . . . . B 1529 TRP HZ3 . 31105 1 338 . 2 . 2 27 27 TRP HH2 H 1 6.932 0.000 . 1 . . . . B 1529 TRP HH2 . 31105 1 339 . 2 . 2 27 27 TRP C C 13 175.564 0.000 . 1 . . . . B 1529 TRP C . 31105 1 340 . 2 . 2 27 27 TRP CA C 13 56.359 0.000 . 1 . . . . B 1529 TRP CA . 31105 1 341 . 2 . 2 27 27 TRP CB C 13 30.749 0.000 . 1 . . . . B 1529 TRP CB . 31105 1 342 . 2 . 2 27 27 TRP CD1 C 13 127.278 0.000 . 1 . . . . B 1529 TRP CD1 . 31105 1 343 . 2 . 2 27 27 TRP CE3 C 13 119.999 0.000 . 1 . . . . B 1529 TRP CE3 . 31105 1 344 . 2 . 2 27 27 TRP CZ2 C 13 114.955 0.000 . 1 . . . . B 1529 TRP CZ2 . 31105 1 345 . 2 . 2 27 27 TRP CZ3 C 13 121.462 0.000 . 1 . . . . B 1529 TRP CZ3 . 31105 1 346 . 2 . 2 27 27 TRP CH2 C 13 124.054 0.000 . 1 . . . . B 1529 TRP CH2 . 31105 1 347 . 2 . 2 27 27 TRP N N 15 120.819 0.000 . 1 . . . . B 1529 TRP N . 31105 1 348 . 2 . 2 27 27 TRP NE1 N 15 129.807 0.000 . 1 . . . . B 1529 TRP NE1 . 31105 1 349 . 2 . 2 28 28 MET H H 1 8.661 0.000 . 1 . . . . B 1530 MET H . 31105 1 350 . 2 . 2 28 28 MET HA H 1 5.384 0.000 . 1 . . . . B 1530 MET HA . 31105 1 351 . 2 . 2 28 28 MET HB3 H 1 2.354 0.000 . 1 . . . . B 1530 MET HB3 . 31105 1 352 . 2 . 2 28 28 MET HG3 H 1 2.581 0.000 . 1 . . . . B 1530 MET HG3 . 31105 1 353 . 2 . 2 28 28 MET HE1 H 1 1.932 0.000 . 1 . . . . B 1530 MET HE1 . 31105 1 354 . 2 . 2 28 28 MET HE2 H 1 1.932 0.000 . 1 . . . . B 1530 MET HE2 . 31105 1 355 . 2 . 2 28 28 MET HE3 H 1 1.932 0.000 . 1 . . . . B 1530 MET HE3 . 31105 1 356 . 2 . 2 28 28 MET C C 13 176.362 0.000 . 1 . . . . B 1530 MET C . 31105 1 357 . 2 . 2 28 28 MET CA C 13 54.669 0.000 . 1 . . . . B 1530 MET CA . 31105 1 358 . 2 . 2 28 28 MET CB C 13 35.331 0.000 . 1 . . . . B 1530 MET CB . 31105 1 359 . 2 . 2 28 28 MET CG C 13 29.007 0.000 . 1 . . . . B 1530 MET CG . 31105 1 360 . 2 . 2 28 28 MET CE C 13 17.479 0.000 . 1 . . . . B 1530 MET CE . 31105 1 361 . 2 . 2 28 28 MET N N 15 112.684 0.000 . 1 . . . . B 1530 MET N . 31105 1 362 . 2 . 2 29 29 HIS H H 1 8.824 0.000 . 1 . . . . B 1531 HIS H . 31105 1 363 . 2 . 2 29 29 HIS HB3 H 1 3.509 0.000 . 1 . . . . B 1531 HIS HB3 . 31105 1 364 . 2 . 2 29 29 HIS HD2 H 1 7.015 0.000 . 1 . . . . B 1531 HIS HD2 . 31105 1 365 . 2 . 2 29 29 HIS HE1 H 1 7.392 0.000 . 1 . . . . B 1531 HIS HE1 . 31105 1 366 . 2 . 2 29 29 HIS CB C 13 32.179 0.000 . 1 . . . . B 1531 HIS CB . 31105 1 367 . 2 . 2 29 29 HIS CD2 C 13 117.815 0.000 . 1 . . . . B 1531 HIS CD2 . 31105 1 368 . 2 . 2 29 29 HIS CE1 C 13 138.101 0.000 . 1 . . . . B 1531 HIS CE1 . 31105 1 369 . 2 . 2 29 29 HIS N N 15 118.433 0.000 . 1 . . . . B 1531 HIS N . 31105 1 370 . 2 . 2 30 30 ALA H H 1 9.118 0.000 . 1 . . . . B 1532 ALA H . 31105 1 371 . 2 . 2 30 30 ALA HA H 1 3.773 0.000 . 1 . . . . B 1532 ALA HA . 31105 1 372 . 2 . 2 30 30 ALA HB1 H 1 1.077 0.000 . 1 . . . . B 1532 ALA HB1 . 31105 1 373 . 2 . 2 30 30 ALA HB2 H 1 1.077 0.000 . 1 . . . . B 1532 ALA HB2 . 31105 1 374 . 2 . 2 30 30 ALA HB3 H 1 1.077 0.000 . 1 . . . . B 1532 ALA HB3 . 31105 1 375 . 2 . 2 30 30 ALA C C 13 180.971 0.000 . 1 . . . . B 1532 ALA C . 31105 1 376 . 2 . 2 30 30 ALA CA C 13 55.352 0.000 . 1 . . . . B 1532 ALA CA . 31105 1 377 . 2 . 2 30 30 ALA CB C 13 18.507 0.000 . 1 . . . . B 1532 ALA CB . 31105 1 378 . 2 . 2 30 30 ALA N N 15 128.682 0.000 . 1 . . . . B 1532 ALA N . 31105 1 379 . 2 . 2 31 31 GLY H H 1 9.393 0.000 . 1 . . . . B 1533 GLY H . 31105 1 380 . 2 . 2 31 31 GLY HA3 H 1 3.320 0.000 . 1 . . . . B 1533 GLY HA3 . 31105 1 381 . 2 . 2 31 31 GLY C C 13 177.511 0.000 . 1 . . . . B 1533 GLY C . 31105 1 382 . 2 . 2 31 31 GLY CA C 13 46.711 0.000 . 1 . . . . B 1533 GLY CA . 31105 1 383 . 2 . 2 31 31 GLY N N 15 105.144 0.000 . 1 . . . . B 1533 GLY N . 31105 1 384 . 2 . 2 32 32 CYS H H 1 7.025 0.000 . 1 . . . . B 1534 CYS H . 31105 1 385 . 2 . 2 32 32 CYS HA H 1 4.221 0.000 . 1 . . . . B 1534 CYS HA . 31105 1 386 . 2 . 2 32 32 CYS HB3 H 1 3.183 0.000 . 1 . . . . B 1534 CYS HB3 . 31105 1 387 . 2 . 2 32 32 CYS C C 13 175.560 0.000 . 1 . . . . B 1534 CYS C . 31105 1 388 . 2 . 2 32 32 CYS CA C 13 63.831 0.000 . 1 . . . . B 1534 CYS CA . 31105 1 389 . 2 . 2 32 32 CYS CB C 13 28.790 0.000 . 1 . . . . B 1534 CYS CB . 31105 1 390 . 2 . 2 32 32 CYS N N 15 120.397 0.000 . 1 . . . . B 1534 CYS N . 31105 1 391 . 2 . 2 33 33 GLU H H 1 7.367 0.000 . 1 . . . . B 1535 GLU H . 31105 1 392 . 2 . 2 33 33 GLU HA H 1 4.495 0.000 . 1 . . . . B 1535 GLU HA . 31105 1 393 . 2 . 2 33 33 GLU HB3 H 1 1.387 0.000 . 1 . . . . B 1535 GLU HB3 . 31105 1 394 . 2 . 2 33 33 GLU HG3 H 1 1.996 0.000 . 1 . . . . B 1535 GLU HG3 . 31105 1 395 . 2 . 2 33 33 GLU C C 13 174.385 0.000 . 1 . . . . B 1535 GLU C . 31105 1 396 . 2 . 2 33 33 GLU CB C 13 29.648 0.000 . 1 . . . . B 1535 GLU CB . 31105 1 397 . 2 . 2 33 33 GLU CG C 13 35.715 0.000 . 1 . . . . B 1535 GLU CG . 31105 1 398 . 2 . 2 33 33 GLU N N 15 120.992 0.000 . 1 . . . . B 1535 GLU N . 31105 1 399 . 2 . 2 34 34 SER H H 1 7.385 0.000 . 1 . . . . B 1536 SER H . 31105 1 400 . 2 . 2 34 34 SER HA H 1 3.499 0.000 . 1 . . . . B 1536 SER HA . 31105 1 401 . 2 . 2 34 34 SER HB3 H 1 3.999 0.000 . 1 . . . . B 1536 SER HB3 . 31105 1 402 . 2 . 2 34 34 SER C C 13 172.067 0.000 . 1 . . . . B 1536 SER C . 31105 1 403 . 2 . 2 34 34 SER CA C 13 58.918 0.000 . 1 . . . . B 1536 SER CA . 31105 1 404 . 2 . 2 34 34 SER CB C 13 60.781 0.000 . 1 . . . . B 1536 SER CB . 31105 1 405 . 2 . 2 34 34 SER N N 15 108.464 0.000 . 1 . . . . B 1536 SER N . 31105 1 406 . 2 . 2 35 35 LEU H H 1 7.304 0.000 . 1 . . . . B 1537 LEU H . 31105 1 407 . 2 . 2 35 35 LEU HA H 1 4.309 0.000 . 1 . . . . B 1537 LEU HA . 31105 1 408 . 2 . 2 35 35 LEU HB3 H 1 1.441 0.000 . 1 . . . . B 1537 LEU HB3 . 31105 1 409 . 2 . 2 35 35 LEU HG H 1 1.392 0.000 . 1 . . . . B 1537 LEU HG . 31105 1 410 . 2 . 2 35 35 LEU HD21 H 1 0.442 0.000 . 1 . . . . B 1537 LEU HD21 . 31105 1 411 . 2 . 2 35 35 LEU HD22 H 1 0.442 0.000 . 1 . . . . B 1537 LEU HD22 . 31105 1 412 . 2 . 2 35 35 LEU HD23 H 1 0.442 0.000 . 1 . . . . B 1537 LEU HD23 . 31105 1 413 . 2 . 2 35 35 LEU C C 13 175.934 0.000 . 1 . . . . B 1537 LEU C . 31105 1 414 . 2 . 2 35 35 LEU CA C 13 53.212 0.000 . 1 . . . . B 1537 LEU CA . 31105 1 415 . 2 . 2 35 35 LEU CB C 13 43.771 0.000 . 1 . . . . B 1537 LEU CB . 31105 1 416 . 2 . 2 35 35 LEU CG C 13 25.531 0.000 . 1 . . . . B 1537 LEU CG . 31105 1 417 . 2 . 2 35 35 LEU CD1 C 13 27.120 0.000 . 1 . . . . B 1537 LEU CD1 . 31105 1 418 . 2 . 2 35 35 LEU CD2 C 13 23.710 0.000 . 1 . . . . B 1537 LEU CD2 . 31105 1 419 . 2 . 2 35 35 LEU N N 15 120.411 0.000 . 1 . . . . B 1537 LEU N . 31105 1 420 . 2 . 2 36 36 PHE H H 1 8.699 0.000 . 1 . . . . B 1538 PHE H . 31105 1 421 . 2 . 2 36 36 PHE HA H 1 4.313 0.000 . 1 . . . . B 1538 PHE HA . 31105 1 422 . 2 . 2 36 36 PHE HB3 H 1 3.421 0.000 . 1 . . . . B 1538 PHE HB3 . 31105 1 423 . 2 . 2 36 36 PHE HD1 H 1 7.254 0.000 . 1 . . . . B 1538 PHE HD1 . 31105 1 424 . 2 . 2 36 36 PHE HD2 H 1 7.254 0.000 . 1 . . . . B 1538 PHE HD2 . 31105 1 425 . 2 . 2 36 36 PHE HE1 H 1 7.337 0.000 . 1 . . . . B 1538 PHE HE1 . 31105 1 426 . 2 . 2 36 36 PHE HE2 H 1 7.337 0.000 . 1 . . . . B 1538 PHE HE2 . 31105 1 427 . 2 . 2 36 36 PHE C C 13 175.784 0.000 . 1 . . . . B 1538 PHE C . 31105 1 428 . 2 . 2 36 36 PHE CB C 13 41.318 0.000 . 1 . . . . B 1538 PHE CB . 31105 1 429 . 2 . 2 36 36 PHE CD1 C 13 131.653 0.000 . 1 . . . . B 1538 PHE CD1 . 31105 1 430 . 2 . 2 36 36 PHE CD2 C 13 131.653 0.000 . 1 . . . . B 1538 PHE CD2 . 31105 1 431 . 2 . 2 36 36 PHE CE1 C 13 131.566 0.000 . 1 . . . . B 1538 PHE CE1 . 31105 1 432 . 2 . 2 36 36 PHE CE2 C 13 131.566 0.000 . 1 . . . . B 1538 PHE CE2 . 31105 1 433 . 2 . 2 36 36 PHE N N 15 118.127 0.000 . 1 . . . . B 1538 PHE N . 31105 1 434 . 2 . 2 37 37 THR H H 1 7.567 0.000 . 1 . . . . B 1539 THR H . 31105 1 435 . 2 . 2 37 37 THR HA H 1 4.768 0.000 . 1 . . . . B 1539 THR HA . 31105 1 436 . 2 . 2 37 37 THR HB H 1 4.584 0.000 . 1 . . . . B 1539 THR HB . 31105 1 437 . 2 . 2 37 37 THR HG21 H 1 1.248 0.000 . 1 . . . . B 1539 THR HG21 . 31105 1 438 . 2 . 2 37 37 THR HG22 H 1 1.248 0.000 . 1 . . . . B 1539 THR HG22 . 31105 1 439 . 2 . 2 37 37 THR HG23 H 1 1.248 0.000 . 1 . . . . B 1539 THR HG23 . 31105 1 440 . 2 . 2 37 37 THR C C 13 174.488 0.000 . 1 . . . . B 1539 THR C . 31105 1 441 . 2 . 2 37 37 THR CB C 13 72.632 0.000 . 1 . . . . B 1539 THR CB . 31105 1 442 . 2 . 2 37 37 THR CG2 C 13 21.586 0.000 . 1 . . . . B 1539 THR CG2 . 31105 1 443 . 2 . 2 37 37 THR N N 15 107.946 0.000 . 1 . . . . B 1539 THR N . 31105 1 444 . 2 . 2 38 38 GLU H H 1 9.258 0.000 . 1 . . . . B 1540 GLU H . 31105 1 445 . 2 . 2 38 38 GLU HA H 1 3.778 0.000 . 1 . . . . B 1540 GLU HA . 31105 1 446 . 2 . 2 38 38 GLU HB3 H 1 2.032 0.000 . 1 . . . . B 1540 GLU HB3 . 31105 1 447 . 2 . 2 38 38 GLU HG3 H 1 2.316 0.000 . 1 . . . . B 1540 GLU HG3 . 31105 1 448 . 2 . 2 38 38 GLU C C 13 178.056 0.000 . 1 . . . . B 1540 GLU C . 31105 1 449 . 2 . 2 38 38 GLU CA C 13 60.454 0.000 . 1 . . . . B 1540 GLU CA . 31105 1 450 . 2 . 2 38 38 GLU CG C 13 37.219 0.000 . 1 . . . . B 1540 GLU CG . 31105 1 451 . 2 . 2 38 38 GLU N N 15 122.398 0.000 . 1 . . . . B 1540 GLU N . 31105 1 452 . 2 . 2 39 39 ASP H H 1 8.353 0.000 . 1 . . . . B 1541 ASP H . 31105 1 453 . 2 . 2 39 39 ASP HA H 1 4.369 0.000 . 1 . . . . B 1541 ASP HA . 31105 1 454 . 2 . 2 39 39 ASP HB3 H 1 2.531 0.000 . 1 . . . . B 1541 ASP HB3 . 31105 1 455 . 2 . 2 39 39 ASP C C 13 178.236 0.000 . 1 . . . . B 1541 ASP C . 31105 1 456 . 2 . 2 39 39 ASP CA C 13 57.091 0.000 . 1 . . . . B 1541 ASP CA . 31105 1 457 . 2 . 2 39 39 ASP CB C 13 40.650 0.000 . 1 . . . . B 1541 ASP CB . 31105 1 458 . 2 . 2 39 39 ASP N N 15 117.908 0.000 . 1 . . . . B 1541 ASP N . 31105 1 459 . 2 . 2 40 40 ASP H H 1 7.873 0.000 . 1 . . . . B 1542 ASP H . 31105 1 460 . 2 . 2 40 40 ASP HA H 1 4.366 0.000 . 1 . . . . B 1542 ASP HA . 31105 1 461 . 2 . 2 40 40 ASP HB3 H 1 2.637 0.000 . 1 . . . . B 1542 ASP HB3 . 31105 1 462 . 2 . 2 40 40 ASP C C 13 179.020 0.000 . 1 . . . . B 1542 ASP C . 31105 1 463 . 2 . 2 40 40 ASP CA C 13 57.005 0.000 . 1 . . . . B 1542 ASP CA . 31105 1 464 . 2 . 2 40 40 ASP CB C 13 40.822 0.000 . 1 . . . . B 1542 ASP CB . 31105 1 465 . 2 . 2 40 40 ASP N N 15 119.681 0.000 . 1 . . . . B 1542 ASP N . 31105 1 466 . 2 . 2 41 41 VAL H H 1 7.880 0.000 . 1 . . . . B 1543 VAL H . 31105 1 467 . 2 . 2 41 41 VAL HA H 1 3.408 0.000 . 1 . . . . B 1543 VAL HA . 31105 1 468 . 2 . 2 41 41 VAL HB H 1 2.062 0.000 . 1 . . . . B 1543 VAL HB . 31105 1 469 . 2 . 2 41 41 VAL HG11 H 1 0.780 0.000 . 1 . . . . B 1543 VAL HG11 . 31105 1 470 . 2 . 2 41 41 VAL HG12 H 1 0.780 0.000 . 1 . . . . B 1543 VAL HG12 . 31105 1 471 . 2 . 2 41 41 VAL HG13 H 1 0.780 0.000 . 1 . . . . B 1543 VAL HG13 . 31105 1 472 . 2 . 2 41 41 VAL HG21 H 1 0.780 0.000 . 1 . . . . B 1543 VAL HG21 . 31105 1 473 . 2 . 2 41 41 VAL HG22 H 1 0.780 0.000 . 1 . . . . B 1543 VAL HG22 . 31105 1 474 . 2 . 2 41 41 VAL HG23 H 1 0.780 0.000 . 1 . . . . B 1543 VAL HG23 . 31105 1 475 . 2 . 2 41 41 VAL C C 13 176.458 0.000 . 1 . . . . B 1543 VAL C . 31105 1 476 . 2 . 2 41 41 VAL CA C 13 66.720 0.000 . 1 . . . . B 1543 VAL CA . 31105 1 477 . 2 . 2 41 41 VAL CB C 13 31.946 0.000 . 1 . . . . B 1543 VAL CB . 31105 1 478 . 2 . 2 41 41 VAL CG1 C 13 25.485 0.000 . 1 . . . . B 1543 VAL CG1 . 31105 1 479 . 2 . 2 41 41 VAL CG2 C 13 21.727 0.000 . 1 . . . . B 1543 VAL CG2 . 31105 1 480 . 2 . 2 41 41 VAL N N 15 120.964 0.000 . 1 . . . . B 1543 VAL N . 31105 1 481 . 2 . 2 42 42 GLU H H 1 8.396 0.000 . 1 . . . . B 1544 GLU H . 31105 1 482 . 2 . 2 42 42 GLU HA H 1 3.801 0.000 . 1 . . . . B 1544 GLU HA . 31105 1 483 . 2 . 2 42 42 GLU HB3 H 1 2.056 0.000 . 1 . . . . B 1544 GLU HB3 . 31105 1 484 . 2 . 2 42 42 GLU HG3 H 1 2.379 0.000 . 1 . . . . B 1544 GLU HG3 . 31105 1 485 . 2 . 2 42 42 GLU C C 13 178.868 0.000 . 1 . . . . B 1544 GLU C . 31105 1 486 . 2 . 2 42 42 GLU CB C 13 29.440 0.000 . 1 . . . . B 1544 GLU CB . 31105 1 487 . 2 . 2 42 42 GLU CG C 13 36.538 0.000 . 1 . . . . B 1544 GLU CG . 31105 1 488 . 2 . 2 42 42 GLU N N 15 119.601 0.000 . 1 . . . . B 1544 GLU N . 31105 1 489 . 2 . 2 43 43 GLN H H 1 7.969 0.000 . 1 . . . . B 1545 GLN H . 31105 1 490 . 2 . 2 43 43 GLN HA H 1 4.088 0.000 . 1 . . . . B 1545 GLN HA . 31105 1 491 . 2 . 2 43 43 GLN HB3 H 1 2.089 0.000 . 1 . . . . B 1545 GLN HB3 . 31105 1 492 . 2 . 2 43 43 GLN HG3 H 1 2.353 0.000 . 1 . . . . B 1545 GLN HG3 . 31105 1 493 . 2 . 2 43 43 GLN HE21 H 1 6.766 0.000 . 1 . . . . B 1545 GLN HE21 . 31105 1 494 . 2 . 2 43 43 GLN HE22 H 1 7.671 0.000 . 1 . . . . B 1545 GLN HE22 . 31105 1 495 . 2 . 2 43 43 GLN C C 13 177.938 0.000 . 1 . . . . B 1545 GLN C . 31105 1 496 . 2 . 2 43 43 GLN CA C 13 58.872 0.000 . 1 . . . . B 1545 GLN CA . 31105 1 497 . 2 . 2 43 43 GLN CB C 13 28.591 0.000 . 1 . . . . B 1545 GLN CB . 31105 1 498 . 2 . 2 43 43 GLN CG C 13 33.837 0.000 . 1 . . . . B 1545 GLN CG . 31105 1 499 . 2 . 2 43 43 GLN N N 15 117.557 0.000 . 1 . . . . B 1545 GLN N . 31105 1 500 . 2 . 2 43 43 GLN NE2 N 15 112.393 0.000 . 1 . . . . B 1545 GLN NE2 . 31105 1 501 . 2 . 2 44 44 ALA H H 1 7.882 0.000 . 1 . . . . B 1546 ALA H . 31105 1 502 . 2 . 2 44 44 ALA HA H 1 4.131 0.000 . 1 . . . . B 1546 ALA HA . 31105 1 503 . 2 . 2 44 44 ALA HB1 H 1 1.382 0.000 . 1 . . . . B 1546 ALA HB1 . 31105 1 504 . 2 . 2 44 44 ALA HB2 H 1 1.382 0.000 . 1 . . . . B 1546 ALA HB2 . 31105 1 505 . 2 . 2 44 44 ALA HB3 H 1 1.382 0.000 . 1 . . . . B 1546 ALA HB3 . 31105 1 506 . 2 . 2 44 44 ALA C C 13 180.129 0.000 . 1 . . . . B 1546 ALA C . 31105 1 507 . 2 . 2 44 44 ALA CA C 13 54.771 0.000 . 1 . . . . B 1546 ALA CA . 31105 1 508 . 2 . 2 44 44 ALA CB C 13 18.855 0.000 . 1 . . . . B 1546 ALA CB . 31105 1 509 . 2 . 2 44 44 ALA N N 15 121.806 0.000 . 1 . . . . B 1546 ALA N . 31105 1 510 . 2 . 2 45 45 ALA H H 1 8.547 0.000 . 1 . . . . B 1547 ALA H . 31105 1 511 . 2 . 2 45 45 ALA HA H 1 4.163 0.000 . 1 . . . . B 1547 ALA HA . 31105 1 512 . 2 . 2 45 45 ALA HB1 H 1 1.437 0.000 . 1 . . . . B 1547 ALA HB1 . 31105 1 513 . 2 . 2 45 45 ALA HB2 H 1 1.437 0.000 . 1 . . . . B 1547 ALA HB2 . 31105 1 514 . 2 . 2 45 45 ALA HB3 H 1 1.437 0.000 . 1 . . . . B 1547 ALA HB3 . 31105 1 515 . 2 . 2 45 45 ALA C C 13 180.792 0.000 . 1 . . . . B 1547 ALA C . 31105 1 516 . 2 . 2 45 45 ALA CA C 13 54.259 0.000 . 1 . . . . B 1547 ALA CA . 31105 1 517 . 2 . 2 45 45 ALA CB C 13 18.210 0.000 . 1 . . . . B 1547 ALA CB . 31105 1 518 . 2 . 2 45 45 ALA N N 15 119.406 0.000 . 1 . . . . B 1547 ALA N . 31105 1 519 . 2 . 2 46 46 ASP H H 1 8.195 0.000 . 1 . . . . B 1548 ASP H . 31105 1 520 . 2 . 2 46 46 ASP HA H 1 4.389 0.000 . 1 . . . . B 1548 ASP HA . 31105 1 521 . 2 . 2 46 46 ASP HB3 H 1 2.855 0.000 . 1 . . . . B 1548 ASP HB3 . 31105 1 522 . 2 . 2 46 46 ASP C C 13 178.155 0.000 . 1 . . . . B 1548 ASP C . 31105 1 523 . 2 . 2 46 46 ASP CA C 13 56.819 0.000 . 1 . . . . B 1548 ASP CA . 31105 1 524 . 2 . 2 46 46 ASP CB C 13 41.384 0.000 . 1 . . . . B 1548 ASP CB . 31105 1 525 . 2 . 2 46 46 ASP N N 15 119.076 0.000 . 1 . . . . B 1548 ASP N . 31105 1 526 . 2 . 2 47 47 GLU H H 1 7.994 0.000 . 1 . . . . B 1549 GLU H . 31105 1 527 . 2 . 2 47 47 GLU HA H 1 4.134 0.000 . 1 . . . . B 1549 GLU HA . 31105 1 528 . 2 . 2 47 47 GLU HB3 H 1 2.078 0.000 . 1 . . . . B 1549 GLU HB3 . 31105 1 529 . 2 . 2 47 47 GLU HG3 H 1 2.364 0.000 . 1 . . . . B 1549 GLU HG3 . 31105 1 530 . 2 . 2 47 47 GLU C C 13 176.911 0.000 . 1 . . . . B 1549 GLU C . 31105 1 531 . 2 . 2 47 47 GLU CA C 13 57.966 0.000 . 1 . . . . B 1549 GLU CA . 31105 1 532 . 2 . 2 47 47 GLU CB C 13 30.094 0.000 . 1 . . . . B 1549 GLU CB . 31105 1 533 . 2 . 2 47 47 GLU CG C 13 36.545 0.000 . 1 . . . . B 1549 GLU CG . 31105 1 534 . 2 . 2 47 47 GLU N N 15 117.542 0.000 . 1 . . . . B 1549 GLU N . 31105 1 535 . 2 . 2 48 48 GLY H H 1 7.549 0.000 . 1 . . . . B 1550 GLY H . 31105 1 536 . 2 . 2 48 48 GLY HA3 H 1 3.446 0.000 . 1 . . . . B 1550 GLY HA3 . 31105 1 537 . 2 . 2 48 48 GLY CA C 13 45.201 0.000 . 1 . . . . B 1550 GLY CA . 31105 1 538 . 2 . 2 48 48 GLY N N 15 109.011 0.000 . 1 . . . . B 1550 GLY N . 31105 1 539 . 2 . 2 49 49 PHE H H 1 8.967 0.000 . 1 . . . . B 1551 PHE H . 31105 1 540 . 2 . 2 49 49 PHE HA H 1 4.579 0.000 . 1 . . . . B 1551 PHE HA . 31105 1 541 . 2 . 2 49 49 PHE HB3 H 1 2.692 0.000 . 1 . . . . B 1551 PHE HB3 . 31105 1 542 . 2 . 2 49 49 PHE HD1 H 1 7.081 0.000 . 1 . . . . B 1551 PHE HD1 . 31105 1 543 . 2 . 2 49 49 PHE HD2 H 1 7.081 0.000 . 1 . . . . B 1551 PHE HD2 . 31105 1 544 . 2 . 2 49 49 PHE HE1 H 1 7.075 0.000 . 1 . . . . B 1551 PHE HE1 . 31105 1 545 . 2 . 2 49 49 PHE HE2 H 1 7.075 0.000 . 1 . . . . B 1551 PHE HE2 . 31105 1 546 . 2 . 2 49 49 PHE HZ H 1 7.190 0.000 . 1 . . . . B 1551 PHE HZ . 31105 1 547 . 2 . 2 49 49 PHE C C 13 171.936 0.000 . 1 . . . . B 1551 PHE C . 31105 1 548 . 2 . 2 49 49 PHE CA C 13 56.348 0.000 . 1 . . . . B 1551 PHE CA . 31105 1 549 . 2 . 2 49 49 PHE CB C 13 40.451 0.000 . 1 . . . . B 1551 PHE CB . 31105 1 550 . 2 . 2 49 49 PHE CD1 C 13 131.951 0.000 . 1 . . . . B 1551 PHE CD1 . 31105 1 551 . 2 . 2 49 49 PHE CD2 C 13 131.951 0.000 . 1 . . . . B 1551 PHE CD2 . 31105 1 552 . 2 . 2 49 49 PHE CE1 C 13 130.890 0.000 . 1 . . . . B 1551 PHE CE1 . 31105 1 553 . 2 . 2 49 49 PHE CE2 C 13 130.890 0.000 . 1 . . . . B 1551 PHE CE2 . 31105 1 554 . 2 . 2 49 49 PHE CZ C 13 129.814 0.000 . 1 . . . . B 1551 PHE CZ . 31105 1 555 . 2 . 2 49 49 PHE N N 15 129.561 0.000 . 1 . . . . B 1551 PHE N . 31105 1 556 . 2 . 2 50 50 ASP H H 1 7.296 0.000 . 1 . . . . B 1552 ASP H . 31105 1 557 . 2 . 2 50 50 ASP HA H 1 5.585 0.000 . 1 . . . . B 1552 ASP HA . 31105 1 558 . 2 . 2 50 50 ASP HB3 H 1 2.109 0.000 . 1 . . . . B 1552 ASP HB3 . 31105 1 559 . 2 . 2 50 50 ASP C C 13 174.604 0.000 . 1 . . . . B 1552 ASP C . 31105 1 560 . 2 . 2 50 50 ASP CA C 13 51.725 0.000 . 1 . . . . B 1552 ASP CA . 31105 1 561 . 2 . 2 50 50 ASP CB C 13 44.082 0.000 . 1 . . . . B 1552 ASP CB . 31105 1 562 . 2 . 2 50 50 ASP N N 15 126.375 0.000 . 1 . . . . B 1552 ASP N . 31105 1 563 . 2 . 2 51 51 CYS H H 1 9.631 0.000 . 1 . . . . B 1553 CYS H . 31105 1 564 . 2 . 2 51 51 CYS HA H 1 4.283 0.000 . 1 . . . . B 1553 CYS HA . 31105 1 565 . 2 . 2 51 51 CYS HB3 H 1 3.596 0.000 . 1 . . . . B 1553 CYS HB3 . 31105 1 566 . 2 . 2 51 51 CYS CA C 13 57.918 0.000 . 1 . . . . B 1553 CYS CA . 31105 1 567 . 2 . 2 51 51 CYS CB C 13 32.713 0.000 . 1 . . . . B 1553 CYS CB . 31105 1 568 . 2 . 2 51 51 CYS N N 15 127.323 0.000 . 1 . . . . B 1553 CYS N . 31105 1 569 . 2 . 2 52 52 VAL H H 1 9.915 0.000 . 1 . . . . B 1554 VAL H . 31105 1 570 . 2 . 2 52 52 VAL HA H 1 3.731 0.000 . 1 . . . . B 1554 VAL HA . 31105 1 571 . 2 . 2 52 52 VAL HB H 1 2.286 0.000 . 1 . . . . B 1554 VAL HB . 31105 1 572 . 2 . 2 52 52 VAL HG11 H 1 1.075 0.000 . 1 . . . . B 1554 VAL HG11 . 31105 1 573 . 2 . 2 52 52 VAL HG12 H 1 1.075 0.000 . 1 . . . . B 1554 VAL HG12 . 31105 1 574 . 2 . 2 52 52 VAL HG13 H 1 1.075 0.000 . 1 . . . . B 1554 VAL HG13 . 31105 1 575 . 2 . 2 52 52 VAL HG21 H 1 1.075 0.000 . 1 . . . . B 1554 VAL HG21 . 31105 1 576 . 2 . 2 52 52 VAL HG22 H 1 1.075 0.000 . 1 . . . . B 1554 VAL HG22 . 31105 1 577 . 2 . 2 52 52 VAL HG23 H 1 1.075 0.000 . 1 . . . . B 1554 VAL HG23 . 31105 1 578 . 2 . 2 52 52 VAL C C 13 178.060 0.000 . 1 . . . . B 1554 VAL C . 31105 1 579 . 2 . 2 52 52 VAL CA C 13 65.928 0.000 . 1 . . . . B 1554 VAL CA . 31105 1 580 . 2 . 2 52 52 VAL CB C 13 31.640 0.000 . 1 . . . . B 1554 VAL CB . 31105 1 581 . 2 . 2 52 52 VAL CG1 C 13 22.107 0.000 . 1 . . . . B 1554 VAL CG1 . 31105 1 582 . 2 . 2 52 52 VAL CG2 C 13 20.838 0.000 . 1 . . . . B 1554 VAL CG2 . 31105 1 583 . 2 . 2 52 52 VAL N N 15 120.944 0.000 . 1 . . . . B 1554 VAL N . 31105 1 584 . 2 . 2 53 53 SER H H 1 8.270 0.000 . 1 . . . . B 1555 SER H . 31105 1 585 . 2 . 2 53 53 SER HA H 1 4.320 0.000 . 1 . . . . B 1555 SER HA . 31105 1 586 . 2 . 2 53 53 SER HB3 H 1 3.955 0.000 . 1 . . . . B 1555 SER HB3 . 31105 1 587 . 2 . 2 53 53 SER C C 13 175.694 0.000 . 1 . . . . B 1555 SER C . 31105 1 588 . 2 . 2 53 53 SER CA C 13 61.095 0.000 . 1 . . . . B 1555 SER CA . 31105 1 589 . 2 . 2 53 53 SER CB C 13 63.259 0.000 . 1 . . . . B 1555 SER CB . 31105 1 590 . 2 . 2 53 53 SER N N 15 117.338 0.000 . 1 . . . . B 1555 SER N . 31105 1 591 . 2 . 2 54 54 CYS H H 1 8.053 0.000 . 1 . . . . B 1556 CYS H . 31105 1 592 . 2 . 2 54 54 CYS HA H 1 4.154 0.000 . 1 . . . . B 1556 CYS HA . 31105 1 593 . 2 . 2 54 54 CYS HB3 H 1 2.752 0.000 . 1 . . . . B 1556 CYS HB3 . 31105 1 594 . 2 . 2 54 54 CYS C C 13 175.988 0.000 . 1 . . . . B 1556 CYS C . 31105 1 595 . 2 . 2 54 54 CYS CA C 13 62.394 0.000 . 1 . . . . B 1556 CYS CA . 31105 1 596 . 2 . 2 54 54 CYS CB C 13 29.828 0.000 . 1 . . . . B 1556 CYS CB . 31105 1 597 . 2 . 2 54 54 CYS N N 15 122.601 0.000 . 1 . . . . B 1556 CYS N . 31105 1 598 . 2 . 2 55 55 GLN H H 1 7.787 0.000 . 1 . . . . B 1557 GLN H . 31105 1 599 . 2 . 2 55 55 GLN HA H 1 3.894 0.000 . 1 . . . . B 1557 GLN HA . 31105 1 600 . 2 . 2 55 55 GLN HB3 H 1 2.006 0.000 . 1 . . . . B 1557 GLN HB3 . 31105 1 601 . 2 . 2 55 55 GLN HG3 H 1 2.358 0.000 . 1 . . . . B 1557 GLN HG3 . 31105 1 602 . 2 . 2 55 55 GLN HE21 H 1 7.155 0.000 . 1 . . . . B 1557 GLN HE21 . 31105 1 603 . 2 . 2 55 55 GLN HE22 H 1 6.780 0.000 . 1 . . . . B 1557 GLN HE22 . 31105 1 604 . 2 . 2 55 55 GLN CA C 13 58.330 0.000 . 1 . . . . B 1557 GLN CA . 31105 1 605 . 2 . 2 55 55 GLN CB C 13 27.303 0.000 . 1 . . . . B 1557 GLN CB . 31105 1 606 . 2 . 2 55 55 GLN CG C 13 34.139 0.000 . 1 . . . . B 1557 GLN CG . 31105 1 607 . 2 . 2 55 55 GLN N N 15 119.841 0.000 . 1 . . . . B 1557 GLN N . 31105 1 608 . 2 . 2 55 55 GLN NE2 N 15 113.080 0.000 . 1 . . . . B 1557 GLN NE2 . 31105 1 609 . 2 . 2 56 56 PRO HA H 1 4.224 0.000 . 1 . . . . B 1558 PRO HA . 31105 1 610 . 2 . 2 56 56 PRO HB3 H 1 1.051 0.000 . 1 . . . . B 1558 PRO HB3 . 31105 1 611 . 2 . 2 56 56 PRO HG3 H 1 1.774 0.000 . 1 . . . . B 1558 PRO HG3 . 31105 1 612 . 2 . 2 56 56 PRO HD3 H 1 3.560 0.000 . 1 . . . . B 1558 PRO HD3 . 31105 1 613 . 2 . 2 56 56 PRO C C 13 176.683 0.000 . 1 . . . . B 1558 PRO C . 31105 1 614 . 2 . 2 56 56 PRO CA C 13 64.647 0.000 . 1 . . . . B 1558 PRO CA . 31105 1 615 . 2 . 2 56 56 PRO CB C 13 31.209 0.000 . 1 . . . . B 1558 PRO CB . 31105 1 616 . 2 . 2 56 56 PRO CG C 13 27.618 0.000 . 1 . . . . B 1558 PRO CG . 31105 1 617 . 2 . 2 56 56 PRO CD C 13 50.650 0.000 . 1 . . . . B 1558 PRO CD . 31105 1 618 . 2 . 2 57 57 TYR H H 1 7.794 0.000 . 1 . . . . B 1559 TYR H . 31105 1 619 . 2 . 2 57 57 TYR HA H 1 4.474 0.000 . 1 . . . . B 1559 TYR HA . 31105 1 620 . 2 . 2 57 57 TYR HB3 H 1 3.139 0.000 . 1 . . . . B 1559 TYR HB3 . 31105 1 621 . 2 . 2 57 57 TYR HD1 H 1 7.058 0.000 . 1 . . . . B 1559 TYR HD1 . 31105 1 622 . 2 . 2 57 57 TYR HD2 H 1 7.058 0.000 . 1 . . . . B 1559 TYR HD2 . 31105 1 623 . 2 . 2 57 57 TYR HE1 H 1 6.841 0.000 . 1 . . . . B 1559 TYR HE1 . 31105 1 624 . 2 . 2 57 57 TYR HE2 H 1 6.841 0.000 . 1 . . . . B 1559 TYR HE2 . 31105 1 625 . 2 . 2 57 57 TYR CA C 13 57.284 0.000 . 1 . . . . B 1559 TYR CA . 31105 1 626 . 2 . 2 57 57 TYR CB C 13 38.667 0.000 . 1 . . . . B 1559 TYR CB . 31105 1 627 . 2 . 2 57 57 TYR CD1 C 13 133.079 0.000 . 1 . . . . B 1559 TYR CD1 . 31105 1 628 . 2 . 2 57 57 TYR CD2 C 13 133.079 0.000 . 1 . . . . B 1559 TYR CD2 . 31105 1 629 . 2 . 2 57 57 TYR CE1 C 13 118.352 0.000 . 1 . . . . B 1559 TYR CE1 . 31105 1 630 . 2 . 2 57 57 TYR CE2 C 13 118.352 0.000 . 1 . . . . B 1559 TYR CE2 . 31105 1 631 . 2 . 2 57 57 TYR N N 15 115.923 0.000 . 1 . . . . B 1559 TYR N . 31105 1 632 . 2 . 2 58 58 VAL H H 1 7.413 0.000 . 1 . . . . B 1560 VAL H . 31105 1 633 . 2 . 2 58 58 VAL HA H 1 3.942 0.000 . 1 . . . . B 1560 VAL HA . 31105 1 634 . 2 . 2 58 58 VAL HB H 1 1.898 0.000 . 1 . . . . B 1560 VAL HB . 31105 1 635 . 2 . 2 58 58 VAL HG11 H 1 0.674 0.000 . 1 . . . . B 1560 VAL HG11 . 31105 1 636 . 2 . 2 58 58 VAL HG12 H 1 0.674 0.000 . 1 . . . . B 1560 VAL HG12 . 31105 1 637 . 2 . 2 58 58 VAL HG13 H 1 0.674 0.000 . 1 . . . . B 1560 VAL HG13 . 31105 1 638 . 2 . 2 58 58 VAL HG21 H 1 0.674 0.000 . 1 . . . . B 1560 VAL HG21 . 31105 1 639 . 2 . 2 58 58 VAL HG22 H 1 0.674 0.000 . 1 . . . . B 1560 VAL HG22 . 31105 1 640 . 2 . 2 58 58 VAL HG23 H 1 0.674 0.000 . 1 . . . . B 1560 VAL HG23 . 31105 1 641 . 2 . 2 58 58 VAL CA C 13 62.189 0.000 . 1 . . . . B 1560 VAL CA . 31105 1 642 . 2 . 2 58 58 VAL CB C 13 32.892 0.000 . 1 . . . . B 1560 VAL CB . 31105 1 643 . 2 . 2 58 58 VAL CG1 C 13 20.013 0.000 . 1 . . . . B 1560 VAL CG1 . 31105 1 644 . 2 . 2 58 58 VAL CG2 C 13 20.873 0.000 . 1 . . . . B 1560 VAL CG2 . 31105 1 645 . 2 . 2 58 58 VAL N N 15 120.177 0.000 . 1 . . . . B 1560 VAL N . 31105 1 646 . 2 . 2 59 59 VAL HA H 1 4.006 0.000 . 1 . . . . B 1561 VAL HA . 31105 1 647 . 2 . 2 59 59 VAL HB H 1 1.996 0.000 . 1 . . . . B 1561 VAL HB . 31105 1 648 . 2 . 2 59 59 VAL HG11 H 1 0.912 0.000 . 1 . . . . B 1561 VAL HG11 . 31105 1 649 . 2 . 2 59 59 VAL HG12 H 1 0.912 0.000 . 1 . . . . B 1561 VAL HG12 . 31105 1 650 . 2 . 2 59 59 VAL HG13 H 1 0.912 0.000 . 1 . . . . B 1561 VAL HG13 . 31105 1 651 . 2 . 2 59 59 VAL HG21 H 1 0.912 0.000 . 1 . . . . B 1561 VAL HG21 . 31105 1 652 . 2 . 2 59 59 VAL HG22 H 1 0.912 0.000 . 1 . . . . B 1561 VAL HG22 . 31105 1 653 . 2 . 2 59 59 VAL HG23 H 1 0.912 0.000 . 1 . . . . B 1561 VAL HG23 . 31105 1 654 . 2 . 2 59 59 VAL CA C 13 62.514 0.000 . 1 . . . . B 1561 VAL CA . 31105 1 655 . 2 . 2 59 59 VAL CB C 13 32.766 0.000 . 1 . . . . B 1561 VAL CB . 31105 1 656 . 2 . 2 59 59 VAL CG1 C 13 20.772 0.000 . 1 . . . . B 1561 VAL CG1 . 31105 1 657 . 2 . 2 59 59 VAL N N 15 125.507 0.000 . 1 . . . . B 1561 VAL N . 31105 1 658 . 2 . 2 60 60 LYS H H 1 7.966 0.000 . 1 . . . . B 1562 LYS H . 31105 1 659 . 2 . 2 60 60 LYS HA H 1 4.145 0.000 . 1 . . . . B 1562 LYS HA . 31105 1 660 . 2 . 2 60 60 LYS HB3 H 1 1.767 0.000 . 1 . . . . B 1562 LYS HB3 . 31105 1 661 . 2 . 2 60 60 LYS HG3 H 1 1.342 0.000 . 1 . . . . B 1562 LYS HG3 . 31105 1 662 . 2 . 2 60 60 LYS HD3 H 1 1.620 0.000 . 1 . . . . B 1562 LYS HD3 . 31105 1 663 . 2 . 2 60 60 LYS HE3 H 1 2.938 0.000 . 1 . . . . B 1562 LYS HE3 . 31105 1 664 . 2 . 2 60 60 LYS CA C 13 57.547 0.000 . 1 . . . . B 1562 LYS CA . 31105 1 665 . 2 . 2 60 60 LYS CB C 13 33.864 0.000 . 1 . . . . B 1562 LYS CB . 31105 1 666 . 2 . 2 60 60 LYS CG C 13 24.714 0.000 . 1 . . . . B 1562 LYS CG . 31105 1 667 . 2 . 2 60 60 LYS CD C 13 29.164 0.000 . 1 . . . . B 1562 LYS CD . 31105 1 668 . 2 . 2 60 60 LYS CE C 13 42.116 0.000 . 1 . . . . B 1562 LYS CE . 31105 1 669 . 2 . 2 60 60 LYS N N 15 131.429 0.000 . 1 . . . . B 1562 LYS N . 31105 1 stop_ save_