data_18094 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18094 _Entry.Title ; Solution structure of the AF4-AF9 complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-11-18 _Entry.Accession_date 2011-11-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Solution structure of the AF9 AHD fused to AF4' _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 Benjamin Leach . I. . 18094 2 Bhavna Lumba . . . 18094 3 Ming-Jin Chang . . . 18094 4 Tomasz Cierpicki . . . 18094 5 Stephanie Johnson . A. . 18094 6 Charles Hemenway . S. . 18094 7 John Bushweller . H. . 18094 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' . 18094 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AF4 . 18094 AF9 . 18094 complex . 18094 Disordered . 18094 Intrinsically . 18094 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18094 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 446 18094 '15N chemical shifts' 108 18094 '1H chemical shifts' 731 18094 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 . . 2013-02-15 2011-11-18 update BMRB 'update entry citation' 18094 1 . . 2013-01-07 2011-11-18 original author 'original release' 18094 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LM0 'BMRB Entry Tracking System' 18094 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18094 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23260655 _Citation.Full_citation . _Citation.Title 'Leukemia Fusion Target AF9 Is an Intrinsically Disordered Transcriptional Regulator that Recruits Multiple Partners via Coupled Folding and Binding.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 21 _Citation.Journal_issue 1 _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 176 _Citation.Page_last 183 _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 Benjamin Leach . I. . 18094 1 2 Aravinda Kuntimaddi . . . 18094 1 3 Charles Schmidt . R. . 18094 1 4 Tomasz Cierpicki . . . 18094 1 5 Stephanie Johnson . A. . 18094 1 6 John Bushweller . H. . 18094 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18094 _Assembly.ID 1 _Assembly.Name 'AF4-Af9 fusion' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Fusion of a sequence from AF4 to the AHD of AF9' _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 'AF4-Af9 fusion' 1 $AF4-AF9_fus A . yes native no no . . . 18094 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AF4-AF9_fus _Entity.Sf_category entity _Entity.Sf_framecode AF4-AF9_fus _Entity.Entry_ID 18094 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'AF4-Af9 fusion' _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 ; TRLPLPLRDTKLLSPLRDTP PPQSLMVKITLDLLSRIPQP PGKPMGSDKQIKNGECDKAY LDELVELHRRLMTLRERHIL QQIVNLIEETGHFHITNTTF DFDLCSLDKTTVRKLQSYLE TSGTS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 125 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9252.518 _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 19516 . Protein_AF-9 . . . . . 55.20 69 100.00 100.00 4.96e-41 . . . . 18094 1 2 no PDB 2LM0 . "Solution Structure Of The Af4-af9 Complex" . . . . . 100.00 125 100.00 100.00 4.99e-83 . . . . 18094 1 3 no PDB 2MV7 . "Solution Nmr Structure Of Dot1l In Complex With Af9 (dot1l-af9)" . . . . . 55.20 69 100.00 100.00 4.96e-41 . . . . 18094 1 4 no REF XP_007898203 . "PREDICTED: protein AF-9 isoform X3 [Callorhinchus milii]" . . . . . 55.20 573 97.10 100.00 5.51e-36 . . . . 18094 1 5 no REF XP_010901183 . "PREDICTED: protein AF-9 isoform X6 [Esox lucius]" . . . . . 54.40 597 97.06 100.00 2.26e-35 . . . . 18094 1 6 no REF XP_011595974 . "PREDICTED: protein AF-9 [Aquila chrysaetos canadensis]" . . . . . 63.20 858 97.47 100.00 1.09e-43 . . . . 18094 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 THR . 18094 1 2 738 ARG . 18094 1 3 739 LEU . 18094 1 4 740 PRO . 18094 1 5 741 LEU . 18094 1 6 742 PRO . 18094 1 7 743 LEU . 18094 1 8 744 ARG . 18094 1 9 745 ASP . 18094 1 10 746 THR . 18094 1 11 747 LYS . 18094 1 12 748 LEU . 18094 1 13 749 LEU . 18094 1 14 750 SER . 18094 1 15 751 PRO . 18094 1 16 752 LEU . 18094 1 17 753 ARG . 18094 1 18 754 ASP . 18094 1 19 755 THR . 18094 1 20 756 PRO . 18094 1 21 757 PRO . 18094 1 22 758 PRO . 18094 1 23 759 GLN . 18094 1 24 760 SER . 18094 1 25 761 LEU . 18094 1 26 762 MET . 18094 1 27 763 VAL . 18094 1 28 764 LYS . 18094 1 29 765 ILE . 18094 1 30 766 THR . 18094 1 31 767 LEU . 18094 1 32 768 ASP . 18094 1 33 769 LEU . 18094 1 34 770 LEU . 18094 1 35 771 SER . 18094 1 36 772 ARG . 18094 1 37 773 ILE . 18094 1 38 774 PRO . 18094 1 39 775 GLN . 18094 1 40 776 PRO . 18094 1 41 777 PRO . 18094 1 42 778 GLY . 18094 1 43 779 LYS . 18094 1 44 1000 PRO . 18094 1 45 1001 MET . 18094 1 46 1002 GLY . 18094 1 47 1490 SER . 18094 1 48 1491 ASP . 18094 1 49 1492 LYS . 18094 1 50 1493 GLN . 18094 1 51 1494 ILE . 18094 1 52 1495 LYS . 18094 1 53 1496 ASN . 18094 1 54 1497 GLY . 18094 1 55 1498 GLU . 18094 1 56 1499 CYS . 18094 1 57 1500 ASP . 18094 1 58 1501 LYS . 18094 1 59 1502 ALA . 18094 1 60 1503 TYR . 18094 1 61 1504 LEU . 18094 1 62 1505 ASP . 18094 1 63 1506 GLU . 18094 1 64 1507 LEU . 18094 1 65 1508 VAL . 18094 1 66 1509 GLU . 18094 1 67 1510 LEU . 18094 1 68 1511 HIS . 18094 1 69 1512 ARG . 18094 1 70 1513 ARG . 18094 1 71 1514 LEU . 18094 1 72 1515 MET . 18094 1 73 1516 THR . 18094 1 74 1517 LEU . 18094 1 75 1518 ARG . 18094 1 76 1519 GLU . 18094 1 77 1520 ARG . 18094 1 78 1521 HIS . 18094 1 79 1522 ILE . 18094 1 80 1523 LEU . 18094 1 81 1524 GLN . 18094 1 82 1525 GLN . 18094 1 83 1526 ILE . 18094 1 84 1527 VAL . 18094 1 85 1528 ASN . 18094 1 86 1529 LEU . 18094 1 87 1530 ILE . 18094 1 88 1531 GLU . 18094 1 89 1532 GLU . 18094 1 90 1533 THR . 18094 1 91 1534 GLY . 18094 1 92 1535 HIS . 18094 1 93 1536 PHE . 18094 1 94 1537 HIS . 18094 1 95 1538 ILE . 18094 1 96 1539 THR . 18094 1 97 1540 ASN . 18094 1 98 1541 THR . 18094 1 99 1542 THR . 18094 1 100 1543 PHE . 18094 1 101 1544 ASP . 18094 1 102 1545 PHE . 18094 1 103 1546 ASP . 18094 1 104 1547 LEU . 18094 1 105 1548 CYS . 18094 1 106 1549 SER . 18094 1 107 1550 LEU . 18094 1 108 1551 ASP . 18094 1 109 1552 LYS . 18094 1 110 1553 THR . 18094 1 111 1554 THR . 18094 1 112 1555 VAL . 18094 1 113 1556 ARG . 18094 1 114 1557 LYS . 18094 1 115 1558 LEU . 18094 1 116 1559 GLN . 18094 1 117 1560 SER . 18094 1 118 1561 TYR . 18094 1 119 1562 LEU . 18094 1 120 1563 GLU . 18094 1 121 1564 THR . 18094 1 122 1565 SER . 18094 1 123 1566 GLY . 18094 1 124 1567 THR . 18094 1 125 1568 SER . 18094 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 . THR 1 1 18094 1 . ARG 2 2 18094 1 . LEU 3 3 18094 1 . PRO 4 4 18094 1 . LEU 5 5 18094 1 . PRO 6 6 18094 1 . LEU 7 7 18094 1 . ARG 8 8 18094 1 . ASP 9 9 18094 1 . THR 10 10 18094 1 . LYS 11 11 18094 1 . LEU 12 12 18094 1 . LEU 13 13 18094 1 . SER 14 14 18094 1 . PRO 15 15 18094 1 . LEU 16 16 18094 1 . ARG 17 17 18094 1 . ASP 18 18 18094 1 . THR 19 19 18094 1 . PRO 20 20 18094 1 . PRO 21 21 18094 1 . PRO 22 22 18094 1 . GLN 23 23 18094 1 . SER 24 24 18094 1 . LEU 25 25 18094 1 . MET 26 26 18094 1 . VAL 27 27 18094 1 . LYS 28 28 18094 1 . ILE 29 29 18094 1 . THR 30 30 18094 1 . LEU 31 31 18094 1 . ASP 32 32 18094 1 . LEU 33 33 18094 1 . LEU 34 34 18094 1 . SER 35 35 18094 1 . ARG 36 36 18094 1 . ILE 37 37 18094 1 . PRO 38 38 18094 1 . GLN 39 39 18094 1 . PRO 40 40 18094 1 . PRO 41 41 18094 1 . GLY 42 42 18094 1 . LYS 43 43 18094 1 . PRO 44 44 18094 1 . MET 45 45 18094 1 . GLY 46 46 18094 1 . SER 47 47 18094 1 . ASP 48 48 18094 1 . LYS 49 49 18094 1 . GLN 50 50 18094 1 . ILE 51 51 18094 1 . LYS 52 52 18094 1 . ASN 53 53 18094 1 . GLY 54 54 18094 1 . GLU 55 55 18094 1 . CYS 56 56 18094 1 . ASP 57 57 18094 1 . LYS 58 58 18094 1 . ALA 59 59 18094 1 . TYR 60 60 18094 1 . LEU 61 61 18094 1 . ASP 62 62 18094 1 . GLU 63 63 18094 1 . LEU 64 64 18094 1 . VAL 65 65 18094 1 . GLU 66 66 18094 1 . LEU 67 67 18094 1 . HIS 68 68 18094 1 . ARG 69 69 18094 1 . ARG 70 70 18094 1 . LEU 71 71 18094 1 . MET 72 72 18094 1 . THR 73 73 18094 1 . LEU 74 74 18094 1 . ARG 75 75 18094 1 . GLU 76 76 18094 1 . ARG 77 77 18094 1 . HIS 78 78 18094 1 . ILE 79 79 18094 1 . LEU 80 80 18094 1 . GLN 81 81 18094 1 . GLN 82 82 18094 1 . ILE 83 83 18094 1 . VAL 84 84 18094 1 . ASN 85 85 18094 1 . LEU 86 86 18094 1 . ILE 87 87 18094 1 . GLU 88 88 18094 1 . GLU 89 89 18094 1 . THR 90 90 18094 1 . GLY 91 91 18094 1 . HIS 92 92 18094 1 . PHE 93 93 18094 1 . HIS 94 94 18094 1 . ILE 95 95 18094 1 . THR 96 96 18094 1 . ASN 97 97 18094 1 . THR 98 98 18094 1 . THR 99 99 18094 1 . PHE 100 100 18094 1 . ASP 101 101 18094 1 . PHE 102 102 18094 1 . ASP 103 103 18094 1 . LEU 104 104 18094 1 . CYS 105 105 18094 1 . SER 106 106 18094 1 . LEU 107 107 18094 1 . ASP 108 108 18094 1 . LYS 109 109 18094 1 . THR 110 110 18094 1 . THR 111 111 18094 1 . VAL 112 112 18094 1 . ARG 113 113 18094 1 . LYS 114 114 18094 1 . LEU 115 115 18094 1 . GLN 116 116 18094 1 . SER 117 117 18094 1 . TYR 118 118 18094 1 . LEU 119 119 18094 1 . GLU 120 120 18094 1 . THR 121 121 18094 1 . SER 122 122 18094 1 . GLY 123 123 18094 1 . THR 124 124 18094 1 . SER 125 125 18094 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18094 _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 $AF4-AF9_fus . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18094 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 18094 _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 $AF4-AF9_fus . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Rosetta 2 DE3' . . . . . . . . . . . . . . . 'pET 32a' . . . 'Thioredoxin coding region removed by Nde1 cleavage' . . 18094 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ANI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ANI _Chem_comp.Entry_ID 18094 _Chem_comp.ID ANI _Chem_comp.Provenance . _Chem_comp.Name 4-(trifluoromethyl)aniline _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ANI _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ANI _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C7 H6 F3 N' _Chem_comp.Formula_weight 161.124 _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 1ELE _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Nov 30 16:32:47 2011 ; _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 c1cc(ccc1C(F)(F)F)N SMILES 'OpenEye OEToolkits' 1.7.0 18094 ANI c1cc(ccc1C(F)(F)F)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 18094 ANI FC(F)(F)c1ccc(N)cc1 SMILES ACDLabs 12.01 18094 ANI InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2 InChI InChI 1.03 18094 ANI Nc1ccc(cc1)C(F)(F)F SMILES CACTVS 3.370 18094 ANI Nc1ccc(cc1)C(F)(F)F SMILES_CANONICAL CACTVS 3.370 18094 ANI ODGIMMLDVSWADK-UHFFFAOYSA-N InChIKey InChI 1.03 18094 ANI 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 4-(trifluoromethyl)aniline 'SYSTEMATIC NAME' ACDLabs 12.01 18094 ANI 4-(trifluoromethyl)aniline 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 18094 ANI 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 N . N . . N . . N 0 . . . . no no . . . . 36.339 . 19.208 . 37.808 . 3.902 0.000 0.001 1 . 18094 ANI C1 . C1 . . C . . N 0 . . . . yes no . . . . 36.000 . 18.237 . 38.690 . 2.505 -0.000 0.001 2 . 18094 ANI C2 . C2 . . C . . N 0 . . . . yes no . . . . 35.385 . 18.637 . 39.861 . 1.809 1.202 -0.001 3 . 18094 ANI C3 . C3 . . C . . N 0 . . . . yes no . . . . 35.057 . 17.724 . 40.823 . 0.428 1.199 -0.001 4 . 18094 ANI C4 . C4 . . C . . N 0 . . . . yes no . . . . 35.342 . 16.372 . 40.636 . -0.262 0.000 0.000 5 . 18094 ANI C5 . C5 . . C . . N 0 . . . . yes no . . . . 35.950 . 15.968 . 39.450 . 0.428 -1.199 0.002 6 . 18094 ANI C6 . C6 . . C . . N 0 . . . . yes no . . . . 36.275 . 16.888 . 38.489 . 1.809 -1.202 -0.003 7 . 18094 ANI C7 . C7 . . C . . N 0 . . . . no no . . . . 35.037 . 15.326 . 41.780 . -1.769 -0.000 0.000 8 . 18094 ANI F1 . F1 . . F . . N 0 . . . . no no . . . . 35.418 . 14.014 . 41.614 . -2.235 -0.001 -1.319 9 . 18094 ANI F2 . F2 . . F . . N 0 . . . . no no . . . . 35.650 . 15.727 . 42.894 . -2.235 -1.142 0.661 10 . 18094 ANI F3 . F3 . . F . . N 0 . . . . no no . . . . 33.733 . 15.316 . 42.082 . -2.235 1.143 0.659 11 . 18094 ANI HN1 . HN1 . . H . . N 0 . . . . no no . . . . 36.773 . 18.795 . 37.007 . 4.387 0.840 -0.000 12 . 18094 ANI HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 35.517 . 19.702 . 37.524 . 4.387 -0.840 0.006 13 . 18094 ANI H2 . H2 . . H . . N 0 . . . . no no . . . . 35.161 . 19.682 . 40.017 . 2.347 2.138 -0.001 14 . 18094 ANI H3 . H3 . . H . . N 0 . . . . no no . . . . 34.575 . 18.051 . 41.732 . -0.114 2.133 -0.002 15 . 18094 ANI H5 . H5 . . H . . N 0 . . . . no no . . . . 36.167 . 14.923 . 39.287 . -0.114 -2.133 0.002 16 . 18094 ANI H6 . H6 . . H . . N 0 . . . . no no . . . . 36.746 . 16.565 . 37.572 . 2.347 -2.138 -0.007 17 . 18094 ANI stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N C1 no N 1 . 18094 ANI 2 . SING N HN1 no N 2 . 18094 ANI 3 . SING N HN2 no N 3 . 18094 ANI 4 . DOUB C1 C2 yes N 4 . 18094 ANI 5 . SING C1 C6 yes N 5 . 18094 ANI 6 . SING C2 C3 yes N 6 . 18094 ANI 7 . SING C2 H2 no N 7 . 18094 ANI 8 . DOUB C3 C4 yes N 8 . 18094 ANI 9 . SING C3 H3 no N 9 . 18094 ANI 10 . SING C4 C5 yes N 10 . 18094 ANI 11 . SING C4 C7 no N 11 . 18094 ANI 12 . DOUB C5 C6 yes N 12 . 18094 ANI 13 . SING C5 H5 no N 13 . 18094 ANI 14 . SING C6 H6 no N 14 . 18094 ANI 15 . SING C7 F1 no N 15 . 18094 ANI 16 . SING C7 F2 no N 16 . 18094 ANI 17 . SING C7 F3 no N 17 . 18094 ANI stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18094 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '400uM AF4-AF9 fusion' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Bis-Tris 'natural abundance' . . . . . . 9.3 . . mM . . . . 18094 1 2 MES 'natural abundance' . . . . . . 15.8 . . mM . . . . 18094 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18094 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 18094 1 5 D2O D-99% . . . . . . 5 . . % . . . . 18094 1 6 AF4-AF9_fus '[U-100% 13C; U-100% 15N]' . . 1 $AF4-AF9_fus . . 400 . . uM . . . . 18094 1 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18094 1 stop_ save_ save_Sample_2 _Sample.Sf_category sample _Sample.Sf_framecode Sample_2 _Sample.Entry_ID 18094 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2mM AF4-AF9 coexpressed' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 MES 'natural abundance' . . . . . . 15.8 . . mM . . . . 18094 2 2 Bis-Tris 'natural abundance' . . . . . . 9.3 . . mM . . . . 18094 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18094 2 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 18094 2 5 D2O D-99% . . . . . . 5 . . % . . . . 18094 2 6 AF4-AF9_fus '[U-100% 13C; U-100% 15N]' . . 1 $AF4-AF9_fus . . 2 . . mM . . . . 18094 2 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18094 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 18094 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '400uM AF4-AF9 fusion' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Bis-Tris 'natural abundance' . . . . . . 9.3 . . mM . . . . 18094 3 2 MES 'natural abundance' . . . . . . 15.8 . . mM . . . . 18094 3 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18094 3 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 18094 3 5 D2O D-99% . . . . . . 5 . . % . . . . 18094 3 6 AF4-AF9_fus '[U-100% 13C; U-100% 15N]' . . 1 $AF4-AF9_fus . . 400 . . uM . . . . 18094 3 7 '(3-acrylamidopropyl)-trimethylammonium chloride' 'natural abundance' . . . . . . 3.5 . . % . . . . 18094 3 8 'acrylic acid' 'natural abundance' . . . . . . 3.5 . . % . . . . 18094 3 9 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18094 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 18094 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '400uM AF4-AF9 fusion' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Bis-Tris 'natural abundance' . . . . . . 9.3 . . mM . . . . 18094 4 2 MES 'natural abundance' . . . . . . 15.8 . . mM . . . . 18094 4 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18094 4 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 18094 4 5 D2O D-99% . . . . . . 5 . . % . . . . 18094 4 6 AF4-AF9_fus '[U-100% 13C; U-100% 15N]' . . 1 $AF4-AF9_fus . . 400 . . uM . . . . 18094 4 7 '(3-acrylamidopropyl)-trimethylammonium chloride' 'natural abundance' . . . . . . 3.5 . . % . . . . 18094 4 8 acrylamide 'natural abundance' . . . . . . 3.5 . . % . . . . 18094 4 9 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18094 4 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 18094 _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' 100 . mM 18094 1 pH 6.0 . pH 18094 1 pressure 1 . atm 18094 1 temperature 273 . K 18094 1 stop_ save_ ############################ # Computer software used # ############################ save_XPLOR-NIH _Software.Sf_category software _Software.Sf_framecode XPLOR-NIH _Software.Entry_ID 18094 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.27 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18094 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18094 1 'structure solution' 18094 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18094 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18094 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18094 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18094 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18094 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18094 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18094 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18094 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 18094 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18094 _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' . . 18094 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18094 5 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 18094 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18094 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model US2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 18094 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 18094 1 2 spectrometer_2 Bruker US2 . 800 . . . 18094 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 18094 _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 . . . . . . . . . . . . . . . . 18094 1 2 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18094 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18094 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18094 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18094 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18094 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18094 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $Sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18094 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $Sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18094 1 10 '3D HNCO IPAP' no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18094 1 11 '3D HNCO IPAP' no . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18094 1 12 '3D HNCO IPAP' no . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18094 1 13 '3D HNCO IPAP' no . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18094 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 18094 _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 water protons . . . . ppm 4.75 internal indirect 0.251449530 . . . . . . . . . 18094 1 H 1 water protons . . . . ppm 4.75 internal direct 1 . . . . . . . . . 18094 1 N 15 water protons . . . . ppm 4.75 internal indirect 0.101329118 . . . . . . . . . 18094 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 18094 _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' . . . 18094 1 2 '3D HCCH-TOCSY' . . . 18094 1 3 '3D HNCACB' . . . 18094 1 5 '3D HNCO' . . . 18094 1 7 '3D 1H-13C NOESY' . . . 18094 1 8 '3D 1H-13C NOESY' . . . 18094 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 THR C C 13 174.884 0.000 . 1 . . . . 1 Thr C . 18094 1 2 . 1 1 1 1 THR CA C 13 62.047 0.002 . 1 . . . . 1 Thr CA . 18094 1 3 . 1 1 1 1 THR CB C 13 69.894 0.021 . 1 . . . . 1 Thr CB . 18094 1 4 . 1 1 1 1 THR N N 15 124.418 0.011 . 1 . . . . 1 Thr N . 18094 1 5 . 1 1 3 3 LEU H H 1 8.328 0.002 . 1 . . . . 739 Leu H . 18094 1 6 . 1 1 3 3 LEU CA C 13 52.997 0.000 . 1 . . . . 739 Leu CA . 18094 1 7 . 1 1 3 3 LEU CB C 13 41.709 0.000 . 1 . . . . 739 Leu CB . 18094 1 8 . 1 1 3 3 LEU N N 15 125.827 0.008 . 1 . . . . 739 Leu N . 18094 1 9 . 1 1 5 5 LEU H H 1 8.217 0.000 . 1 . . . . 741 Leu H . 18094 1 10 . 1 1 5 5 LEU N N 15 122.259 0.000 . 1 . . . . 741 Leu N . 18094 1 11 . 1 1 9 9 ASP C C 13 176.928 0.000 . 1 . . . . 745 Asp C . 18094 1 12 . 1 1 9 9 ASP CA C 13 54.351 0.000 . 1 . . . . 745 Asp CA . 18094 1 13 . 1 1 9 9 ASP CB C 13 41.252 0.000 . 1 . . . . 745 Asp CB . 18094 1 14 . 1 1 10 10 THR H H 1 8.085 0.001 . 1 . . . . 746 Thr H . 18094 1 15 . 1 1 10 10 THR C C 13 175.474 0.000 . 1 . . . . 746 Thr C . 18094 1 16 . 1 1 10 10 THR CA C 13 62.420 0.005 . 1 . . . . 746 Thr CA . 18094 1 17 . 1 1 10 10 THR CB C 13 69.496 0.002 . 1 . . . . 746 Thr CB . 18094 1 18 . 1 1 10 10 THR N N 15 115.230 0.015 . 1 . . . . 746 Thr N . 18094 1 19 . 1 1 11 11 LYS H H 1 8.289 0.002 . 1 . . . . 747 Lys H . 18094 1 20 . 1 1 11 11 LYS HA H 1 4.223 0.002 . 1 . . . . 747 Lys HA . 18094 1 21 . 1 1 11 11 LYS HB2 H 1 1.762 0.001 . 1 . . . . 747 Lys HB2 . 18094 1 22 . 1 1 11 11 LYS HB3 H 1 1.762 0.001 . 1 . . . . 747 Lys HB3 . 18094 1 23 . 1 1 11 11 LYS HG2 H 1 1.370 0.009 . 1 . . . . 747 Lys HG2 . 18094 1 24 . 1 1 11 11 LYS HG3 H 1 1.370 0.009 . 1 . . . . 747 Lys HG3 . 18094 1 25 . 1 1 11 11 LYS HD2 H 1 1.627 0.002 . 1 . . . . 747 Lys HD2 . 18094 1 26 . 1 1 11 11 LYS HD3 H 1 1.627 0.002 . 1 . . . . 747 Lys HD3 . 18094 1 27 . 1 1 11 11 LYS HE2 H 1 2.943 0.002 . 1 . . . . 747 Lys HE2 . 18094 1 28 . 1 1 11 11 LYS HE3 H 1 2.943 0.002 . 1 . . . . 747 Lys HE3 . 18094 1 29 . 1 1 11 11 LYS C C 13 176.848 0.000 . 1 . . . . 747 Lys C . 18094 1 30 . 1 1 11 11 LYS CA C 13 56.732 0.076 . 1 . . . . 747 Lys CA . 18094 1 31 . 1 1 11 11 LYS CB C 13 32.558 0.006 . 1 . . . . 747 Lys CB . 18094 1 32 . 1 1 11 11 LYS CG C 13 24.963 0.018 . 1 . . . . 747 Lys CG . 18094 1 33 . 1 1 11 11 LYS N N 15 123.120 0.011 . 1 . . . . 747 Lys N . 18094 1 34 . 1 1 12 12 LEU H H 1 8.009 0.002 . 1 . . . . 748 Leu H . 18094 1 35 . 1 1 12 12 LEU C C 13 177.299 0.000 . 1 . . . . 748 Leu C . 18094 1 36 . 1 1 12 12 LEU CA C 13 54.998 0.041 . 1 . . . . 748 Leu CA . 18094 1 37 . 1 1 12 12 LEU CB C 13 42.206 0.060 . 1 . . . . 748 Leu CB . 18094 1 38 . 1 1 12 12 LEU N N 15 122.149 0.012 . 1 . . . . 748 Leu N . 18094 1 39 . 1 1 13 13 LEU H H 1 8.079 0.001 . 1 . . . . 749 Leu H . 18094 1 40 . 1 1 13 13 LEU C C 13 177.266 0.000 . 1 . . . . 749 Leu C . 18094 1 41 . 1 1 13 13 LEU CA C 13 54.938 0.000 . 1 . . . . 749 Leu CA . 18094 1 42 . 1 1 13 13 LEU CB C 13 42.232 0.000 . 1 . . . . 749 Leu CB . 18094 1 43 . 1 1 13 13 LEU N N 15 122.750 0.015 . 1 . . . . 749 Leu N . 18094 1 44 . 1 1 14 14 SER H H 1 8.153 0.001 . 1 . . . . 750 Ser H . 18094 1 45 . 1 1 14 14 SER HA H 1 4.700 0.000 . 1 . . . . 750 Ser HA . 18094 1 46 . 1 1 14 14 SER HB2 H 1 3.784 0.000 . 1 . . . . 750 Ser HB2 . 18094 1 47 . 1 1 14 14 SER HB3 H 1 3.784 0.000 . 1 . . . . 750 Ser HB3 . 18094 1 48 . 1 1 14 14 SER CA C 13 56.177 0.076 . 1 . . . . 750 Ser CA . 18094 1 49 . 1 1 14 14 SER CB C 13 63.487 0.000 . 1 . . . . 750 Ser CB . 18094 1 50 . 1 1 14 14 SER N N 15 117.445 0.019 . 1 . . . . 750 Ser N . 18094 1 51 . 1 1 15 15 PRO C C 13 176.780 0.000 . 1 . . . . 751 Pro C . 18094 1 52 . 1 1 15 15 PRO CA C 13 62.695 0.000 . 1 . . . . 751 Pro CA . 18094 1 53 . 1 1 15 15 PRO CB C 13 31.888 0.000 . 1 . . . . 751 Pro CB . 18094 1 54 . 1 1 16 16 LEU H H 1 8.183 0.001 . 1 . . . . 752 Leu H . 18094 1 55 . 1 1 16 16 LEU CA C 13 53.249 0.000 . 1 . . . . 752 Leu CA . 18094 1 56 . 1 1 16 16 LEU CB C 13 41.704 0.000 . 1 . . . . 752 Leu CB . 18094 1 57 . 1 1 16 16 LEU N N 15 123.515 0.014 . 1 . . . . 752 Leu N . 18094 1 58 . 1 1 17 17 ARG CA C 13 55.898 0.030 . 1 . . . . 753 Arg CA . 18094 1 59 . 1 1 17 17 ARG CB C 13 30.999 0.000 . 1 . . . . 753 Arg CB . 18094 1 60 . 1 1 18 18 ASP H H 1 8.279 0.004 . 1 . . . . 754 Asp H . 18094 1 61 . 1 1 18 18 ASP C C 13 176.308 0.042 . 1 . . . . 754 Asp C . 18094 1 62 . 1 1 18 18 ASP CA C 13 54.326 0.026 . 1 . . . . 754 Asp CA . 18094 1 63 . 1 1 18 18 ASP CB C 13 41.215 0.000 . 1 . . . . 754 Asp CB . 18094 1 64 . 1 1 18 18 ASP N N 15 121.429 0.031 . 1 . . . . 754 Asp N . 18094 1 65 . 1 1 19 19 THR H H 1 8.036 0.001 . 1 . . . . 755 Thr H . 18094 1 66 . 1 1 19 19 THR HA H 1 4.053 0.001 . 1 . . . . 755 Thr HA . 18094 1 67 . 1 1 19 19 THR HB H 1 4.511 0.002 . 1 . . . . 755 Thr HB . 18094 1 68 . 1 1 19 19 THR HG21 H 1 1.174 0.000 . 1 . . . . 755 Thr HG21 . 18094 1 69 . 1 1 19 19 THR HG22 H 1 1.174 0.000 . 1 . . . . 755 Thr HG22 . 18094 1 70 . 1 1 19 19 THR HG23 H 1 1.174 0.000 . 1 . . . . 755 Thr HG23 . 18094 1 71 . 1 1 19 19 THR CA C 13 59.694 0.060 . 1 . . . . 755 Thr CA . 18094 1 72 . 1 1 19 19 THR CB C 13 69.835 0.000 . 1 . . . . 755 Thr CB . 18094 1 73 . 1 1 19 19 THR CG2 C 13 21.743 0.038 . 1 . . . . 755 Thr CG2 . 18094 1 74 . 1 1 19 19 THR N N 15 116.727 0.016 . 1 . . . . 755 Thr N . 18094 1 75 . 1 1 22 22 PRO HA H 1 4.324 0.000 . 1 . . . . 758 Pro HA . 18094 1 76 . 1 1 22 22 PRO HB2 H 1 2.165 0.000 . 2 . . . . 758 Pro HB2 . 18094 1 77 . 1 1 22 22 PRO HB3 H 1 1.722 0.000 . 2 . . . . 758 Pro HB3 . 18094 1 78 . 1 1 22 22 PRO C C 13 176.753 0.000 . 1 . . . . 758 Pro C . 18094 1 79 . 1 1 22 22 PRO CA C 13 62.780 0.032 . 1 . . . . 758 Pro CA . 18094 1 80 . 1 1 22 22 PRO CB C 13 31.898 0.000 . 1 . . . . 758 Pro CB . 18094 1 81 . 1 1 23 23 GLN H H 1 8.382 0.003 . 1 . . . . 759 Gln H . 18094 1 82 . 1 1 23 23 GLN HA H 1 4.190 0.001 . 1 . . . . 759 Gln HA . 18094 1 83 . 1 1 23 23 GLN HB2 H 1 2.021 0.003 . 2 . . . . 759 Gln HB2 . 18094 1 84 . 1 1 23 23 GLN HB3 H 1 1.875 0.001 . 2 . . . . 759 Gln HB3 . 18094 1 85 . 1 1 23 23 GLN HG2 H 1 2.267 0.000 . 1 . . . . 759 Gln HG2 . 18094 1 86 . 1 1 23 23 GLN HG3 H 1 2.267 0.000 . 1 . . . . 759 Gln HG3 . 18094 1 87 . 1 1 23 23 GLN C C 13 175.858 0.017 . 1 . . . . 759 Gln C . 18094 1 88 . 1 1 23 23 GLN CA C 13 55.926 0.061 . 1 . . . . 759 Gln CA . 18094 1 89 . 1 1 23 23 GLN CB C 13 29.715 0.116 . 1 . . . . 759 Gln CB . 18094 1 90 . 1 1 23 23 GLN CG C 13 34.138 0.022 . 1 . . . . 759 Gln CG . 18094 1 91 . 1 1 23 23 GLN N N 15 119.384 0.012 . 1 . . . . 759 Gln N . 18094 1 92 . 1 1 24 24 SER H H 1 7.716 0.005 . 1 . . . . 760 Ser H . 18094 1 93 . 1 1 24 24 SER HA H 1 4.561 0.002 . 1 . . . . 760 Ser HA . 18094 1 94 . 1 1 24 24 SER HB2 H 1 3.596 0.001 . 2 . . . . 760 Ser HB2 . 18094 1 95 . 1 1 24 24 SER HB3 H 1 3.476 0.003 . 2 . . . . 760 Ser HB3 . 18094 1 96 . 1 1 24 24 SER C C 13 174.211 0.000 . 1 . . . . 760 Ser C . 18094 1 97 . 1 1 24 24 SER CA C 13 57.435 0.015 . 1 . . . . 760 Ser CA . 18094 1 98 . 1 1 24 24 SER CB C 13 64.725 0.019 . 1 . . . . 760 Ser CB . 18094 1 99 . 1 1 24 24 SER N N 15 114.596 0.038 . 1 . . . . 760 Ser N . 18094 1 100 . 1 1 25 25 LEU H H 1 8.852 0.053 . 1 . . . . 761 Leu H . 18094 1 101 . 1 1 25 25 LEU HA H 1 4.121 0.011 . 1 . . . . 761 Leu HA . 18094 1 102 . 1 1 25 25 LEU HB2 H 1 1.566 0.013 . 2 . . . . 761 Leu HB2 . 18094 1 103 . 1 1 25 25 LEU HB3 H 1 1.034 0.028 . 2 . . . . 761 Leu HB3 . 18094 1 104 . 1 1 25 25 LEU HG H 1 1.197 0.005 . 1 . . . . 761 Leu HG . 18094 1 105 . 1 1 25 25 LEU HD11 H 1 0.578 0.018 . 2 . . . . 761 Leu HD11 . 18094 1 106 . 1 1 25 25 LEU HD12 H 1 0.578 0.018 . 2 . . . . 761 Leu HD12 . 18094 1 107 . 1 1 25 25 LEU HD13 H 1 0.578 0.018 . 2 . . . . 761 Leu HD13 . 18094 1 108 . 1 1 25 25 LEU HD21 H 1 0.439 0.003 . 2 . . . . 761 Leu HD21 . 18094 1 109 . 1 1 25 25 LEU HD22 H 1 0.439 0.003 . 2 . . . . 761 Leu HD22 . 18094 1 110 . 1 1 25 25 LEU HD23 H 1 0.439 0.003 . 2 . . . . 761 Leu HD23 . 18094 1 111 . 1 1 25 25 LEU C C 13 175.483 0.000 . 1 . . . . 761 Leu C . 18094 1 112 . 1 1 25 25 LEU CA C 13 53.097 0.069 . 1 . . . . 761 Leu CA . 18094 1 113 . 1 1 25 25 LEU CB C 13 44.013 0.082 . 1 . . . . 761 Leu CB . 18094 1 114 . 1 1 25 25 LEU CG C 13 26.471 0.117 . 1 . . . . 761 Leu CG . 18094 1 115 . 1 1 25 25 LEU CD1 C 13 23.650 0.088 . 1 . . . . 761 Leu CD1 . 18094 1 116 . 1 1 25 25 LEU CD2 C 13 23.650 0.088 . 1 . . . . 761 Leu CD2 . 18094 1 117 . 1 1 25 25 LEU N N 15 130.640 0.027 . 1 . . . . 761 Leu N . 18094 1 118 . 1 1 26 26 MET H H 1 8.310 0.020 . 1 . . . . 762 Met H . 18094 1 119 . 1 1 26 26 MET HA H 1 4.707 0.012 . 1 . . . . 762 Met HA . 18094 1 120 . 1 1 26 26 MET HB2 H 1 2.414 0.004 . 2 . . . . 762 Met HB2 . 18094 1 121 . 1 1 26 26 MET HB3 H 1 2.154 0.006 . 2 . . . . 762 Met HB3 . 18094 1 122 . 1 1 26 26 MET HG2 H 1 1.831 0.007 . 2 . . . . 762 Met HG2 . 18094 1 123 . 1 1 26 26 MET HG3 H 1 1.792 0.003 . 2 . . . . 762 Met HG3 . 18094 1 124 . 1 1 26 26 MET HE1 H 1 1.892 0.006 . 1 . . . . 762 Met HE1 . 18094 1 125 . 1 1 26 26 MET HE2 H 1 1.892 0.006 . 1 . . . . 762 Met HE2 . 18094 1 126 . 1 1 26 26 MET HE3 H 1 1.892 0.006 . 1 . . . . 762 Met HE3 . 18094 1 127 . 1 1 26 26 MET C C 13 176.629 0.000 . 1 . . . . 762 Met C . 18094 1 128 . 1 1 26 26 MET CA C 13 54.501 0.037 . 1 . . . . 762 Met CA . 18094 1 129 . 1 1 26 26 MET CB C 13 31.271 0.083 . 1 . . . . 762 Met CB . 18094 1 130 . 1 1 26 26 MET CG C 13 31.322 0.060 . 1 . . . . 762 Met CG . 18094 1 131 . 1 1 26 26 MET CE C 13 15.890 0.000 . 1 . . . . 762 Met CE . 18094 1 132 . 1 1 26 26 MET N N 15 122.222 0.029 . 1 . . . . 762 Met N . 18094 1 133 . 1 1 27 27 VAL H H 1 9.438 0.009 . 1 . . . . 763 Val H . 18094 1 134 . 1 1 27 27 VAL HA H 1 3.884 0.007 . 1 . . . . 763 Val HA . 18094 1 135 . 1 1 27 27 VAL HB H 1 0.590 0.006 . 1 . . . . 763 Val HB . 18094 1 136 . 1 1 27 27 VAL HG11 H 1 0.590 0.003 . 2 . . . . 763 Val HG11 . 18094 1 137 . 1 1 27 27 VAL HG12 H 1 0.590 0.003 . 2 . . . . 763 Val HG12 . 18094 1 138 . 1 1 27 27 VAL HG13 H 1 0.590 0.003 . 2 . . . . 763 Val HG13 . 18094 1 139 . 1 1 27 27 VAL HG21 H 1 0.698 0.003 . 2 . . . . 763 Val HG21 . 18094 1 140 . 1 1 27 27 VAL HG22 H 1 0.698 0.003 . 2 . . . . 763 Val HG22 . 18094 1 141 . 1 1 27 27 VAL HG23 H 1 0.698 0.003 . 2 . . . . 763 Val HG23 . 18094 1 142 . 1 1 27 27 VAL C C 13 174.561 0.000 . 1 . . . . 763 Val C . 18094 1 143 . 1 1 27 27 VAL CA C 13 62.061 0.105 . 1 . . . . 763 Val CA . 18094 1 144 . 1 1 27 27 VAL CB C 13 31.753 0.098 . 1 . . . . 763 Val CB . 18094 1 145 . 1 1 27 27 VAL CG1 C 13 22.904 0.038 . 2 . . . . 763 Val CG1 . 18094 1 146 . 1 1 27 27 VAL CG2 C 13 23.093 0.044 . 2 . . . . 763 Val CG2 . 18094 1 147 . 1 1 27 27 VAL N N 15 133.196 0.027 . 1 . . . . 763 Val N . 18094 1 148 . 1 1 28 28 LYS H H 1 7.117 0.011 . 1 . . . . 764 Lys H . 18094 1 149 . 1 1 28 28 LYS HA H 1 5.185 0.009 . 1 . . . . 764 Lys HA . 18094 1 150 . 1 1 28 28 LYS HB2 H 1 1.571 0.006 . 2 . . . . 764 Lys HB2 . 18094 1 151 . 1 1 28 28 LYS HB3 H 1 1.339 0.010 . 2 . . . . 764 Lys HB3 . 18094 1 152 . 1 1 28 28 LYS HG2 H 1 1.200 0.005 . 2 . . . . 764 Lys HG2 . 18094 1 153 . 1 1 28 28 LYS HG3 H 1 1.064 0.007 . 2 . . . . 764 Lys HG3 . 18094 1 154 . 1 1 28 28 LYS HD2 H 1 1.511 0.003 . 1 . . . . 764 Lys HD2 . 18094 1 155 . 1 1 28 28 LYS HD3 H 1 1.511 0.003 . 1 . . . . 764 Lys HD3 . 18094 1 156 . 1 1 28 28 LYS HE2 H 1 2.858 0.006 . 2 . . . . 764 Lys HE2 . 18094 1 157 . 1 1 28 28 LYS HE3 H 1 2.670 0.004 . 2 . . . . 764 Lys HE3 . 18094 1 158 . 1 1 28 28 LYS C C 13 176.335 0.000 . 1 . . . . 764 Lys C . 18094 1 159 . 1 1 28 28 LYS CA C 13 55.068 0.095 . 1 . . . . 764 Lys CA . 18094 1 160 . 1 1 28 28 LYS CB C 13 35.020 0.057 . 1 . . . . 764 Lys CB . 18094 1 161 . 1 1 28 28 LYS CG C 13 24.580 0.036 . 1 . . . . 764 Lys CG . 18094 1 162 . 1 1 28 28 LYS CD C 13 29.873 0.034 . 1 . . . . 764 Lys CD . 18094 1 163 . 1 1 28 28 LYS CE C 13 42.364 0.023 . 1 . . . . 764 Lys CE . 18094 1 164 . 1 1 28 28 LYS N N 15 124.882 0.039 . 1 . . . . 764 Lys N . 18094 1 165 . 1 1 29 29 ILE H H 1 9.558 0.010 . 1 . . . . 765 Ile H . 18094 1 166 . 1 1 29 29 ILE HA H 1 4.392 0.004 . 1 . . . . 765 Ile HA . 18094 1 167 . 1 1 29 29 ILE HB H 1 2.042 0.011 . 1 . . . . 765 Ile HB . 18094 1 168 . 1 1 29 29 ILE HG12 H 1 1.657 0.003 . 2 . . . . 765 Ile HG12 . 18094 1 169 . 1 1 29 29 ILE HG13 H 1 1.320 0.009 . 2 . . . . 765 Ile HG13 . 18094 1 170 . 1 1 29 29 ILE HG21 H 1 0.895 0.005 . 1 . . . . 765 Ile HG21 . 18094 1 171 . 1 1 29 29 ILE HG22 H 1 0.895 0.005 . 1 . . . . 765 Ile HG22 . 18094 1 172 . 1 1 29 29 ILE HG23 H 1 0.895 0.005 . 1 . . . . 765 Ile HG23 . 18094 1 173 . 1 1 29 29 ILE HD11 H 1 0.912 0.005 . 1 . . . . 765 Ile HD11 . 18094 1 174 . 1 1 29 29 ILE HD12 H 1 0.912 0.005 . 1 . . . . 765 Ile HD12 . 18094 1 175 . 1 1 29 29 ILE HD13 H 1 0.912 0.005 . 1 . . . . 765 Ile HD13 . 18094 1 176 . 1 1 29 29 ILE C C 13 176.765 0.000 . 1 . . . . 765 Ile C . 18094 1 177 . 1 1 29 29 ILE CA C 13 59.722 0.063 . 1 . . . . 765 Ile CA . 18094 1 178 . 1 1 29 29 ILE CB C 13 40.765 0.057 . 1 . . . . 765 Ile CB . 18094 1 179 . 1 1 29 29 ILE CG1 C 13 27.448 0.084 . 1 . . . . 765 Ile CG1 . 18094 1 180 . 1 1 29 29 ILE CG2 C 13 17.672 0.066 . 1 . . . . 765 Ile CG2 . 18094 1 181 . 1 1 29 29 ILE N N 15 125.882 0.026 . 1 . . . . 765 Ile N . 18094 1 182 . 1 1 30 30 THR H H 1 8.736 0.005 . 1 . . . . 766 Thr H . 18094 1 183 . 1 1 30 30 THR HA H 1 4.278 0.004 . 1 . . . . 766 Thr HA . 18094 1 184 . 1 1 30 30 THR HB H 1 4.207 0.004 . 1 . . . . 766 Thr HB . 18094 1 185 . 1 1 30 30 THR HG21 H 1 1.311 0.005 . 1 . . . . 766 Thr HG21 . 18094 1 186 . 1 1 30 30 THR HG22 H 1 1.311 0.005 . 1 . . . . 766 Thr HG22 . 18094 1 187 . 1 1 30 30 THR HG23 H 1 1.311 0.005 . 1 . . . . 766 Thr HG23 . 18094 1 188 . 1 1 30 30 THR C C 13 175.835 0.000 . 1 . . . . 766 Thr C . 18094 1 189 . 1 1 30 30 THR CA C 13 63.911 0.098 . 1 . . . . 766 Thr CA . 18094 1 190 . 1 1 30 30 THR CB C 13 68.717 0.172 . 1 . . . . 766 Thr CB . 18094 1 191 . 1 1 30 30 THR CG2 C 13 22.795 0.075 . 1 . . . . 766 Thr CG2 . 18094 1 192 . 1 1 30 30 THR N N 15 123.542 0.019 . 1 . . . . 766 Thr N . 18094 1 193 . 1 1 31 31 LEU H H 1 8.123 0.008 . 1 . . . . 767 Leu H . 18094 1 194 . 1 1 31 31 LEU HA H 1 3.783 0.006 . 1 . . . . 767 Leu HA . 18094 1 195 . 1 1 31 31 LEU HB2 H 1 1.624 0.009 . 2 . . . . 767 Leu HB2 . 18094 1 196 . 1 1 31 31 LEU HB3 H 1 1.412 0.008 . 2 . . . . 767 Leu HB3 . 18094 1 197 . 1 1 31 31 LEU HG H 1 1.293 0.011 . 1 . . . . 767 Leu HG . 18094 1 198 . 1 1 31 31 LEU HD11 H 1 0.784 0.005 . 2 . . . . 767 Leu HD11 . 18094 1 199 . 1 1 31 31 LEU HD12 H 1 0.784 0.005 . 2 . . . . 767 Leu HD12 . 18094 1 200 . 1 1 31 31 LEU HD13 H 1 0.784 0.005 . 2 . . . . 767 Leu HD13 . 18094 1 201 . 1 1 31 31 LEU HD21 H 1 0.907 0.008 . 2 . . . . 767 Leu HD21 . 18094 1 202 . 1 1 31 31 LEU HD22 H 1 0.907 0.008 . 2 . . . . 767 Leu HD22 . 18094 1 203 . 1 1 31 31 LEU HD23 H 1 0.907 0.008 . 2 . . . . 767 Leu HD23 . 18094 1 204 . 1 1 31 31 LEU C C 13 178.781 0.000 . 1 . . . . 767 Leu C . 18094 1 205 . 1 1 31 31 LEU CA C 13 57.819 0.106 . 1 . . . . 767 Leu CA . 18094 1 206 . 1 1 31 31 LEU CB C 13 41.342 0.095 . 1 . . . . 767 Leu CB . 18094 1 207 . 1 1 31 31 LEU CG C 13 26.879 0.058 . 1 . . . . 767 Leu CG . 18094 1 208 . 1 1 31 31 LEU CD1 C 13 23.674 0.014 . 1 . . . . 767 Leu CD1 . 18094 1 209 . 1 1 31 31 LEU CD2 C 13 23.674 0.014 . 1 . . . . 767 Leu CD2 . 18094 1 210 . 1 1 31 31 LEU N N 15 124.299 0.025 . 1 . . . . 767 Leu N . 18094 1 211 . 1 1 32 32 ASP H H 1 8.062 0.004 . 1 . . . . 768 Asp H . 18094 1 212 . 1 1 32 32 ASP HA H 1 4.289 0.030 . 1 . . . . 768 Asp HA . 18094 1 213 . 1 1 32 32 ASP HB2 H 1 2.605 0.003 . 1 . . . . 768 Asp HB2 . 18094 1 214 . 1 1 32 32 ASP HB3 H 1 2.605 0.003 . 1 . . . . 768 Asp HB3 . 18094 1 215 . 1 1 32 32 ASP C C 13 177.144 0.000 . 1 . . . . 768 Asp C . 18094 1 216 . 1 1 32 32 ASP CA C 13 55.783 0.163 . 1 . . . . 768 Asp CA . 18094 1 217 . 1 1 32 32 ASP CB C 13 40.173 0.110 . 1 . . . . 768 Asp CB . 18094 1 218 . 1 1 32 32 ASP N N 15 115.415 0.023 . 1 . . . . 768 Asp N . 18094 1 219 . 1 1 33 33 LEU H H 1 7.316 0.002 . 1 . . . . 769 Leu H . 18094 1 220 . 1 1 33 33 LEU HA H 1 4.209 0.004 . 1 . . . . 769 Leu HA . 18094 1 221 . 1 1 33 33 LEU HB2 H 1 1.695 0.006 . 2 . . . . 769 Leu HB2 . 18094 1 222 . 1 1 33 33 LEU HB3 H 1 1.457 0.017 . 2 . . . . 769 Leu HB3 . 18094 1 223 . 1 1 33 33 LEU HG H 1 1.525 0.012 . 1 . . . . 769 Leu HG . 18094 1 224 . 1 1 33 33 LEU HD11 H 1 0.888 0.005 . 2 . . . . 769 Leu HD11 . 18094 1 225 . 1 1 33 33 LEU HD12 H 1 0.888 0.005 . 2 . . . . 769 Leu HD12 . 18094 1 226 . 1 1 33 33 LEU HD13 H 1 0.888 0.005 . 2 . . . . 769 Leu HD13 . 18094 1 227 . 1 1 33 33 LEU HD21 H 1 0.762 0.006 . 2 . . . . 769 Leu HD21 . 18094 1 228 . 1 1 33 33 LEU HD22 H 1 0.762 0.006 . 2 . . . . 769 Leu HD22 . 18094 1 229 . 1 1 33 33 LEU HD23 H 1 0.762 0.006 . 2 . . . . 769 Leu HD23 . 18094 1 230 . 1 1 33 33 LEU C C 13 176.721 0.000 . 1 . . . . 769 Leu C . 18094 1 231 . 1 1 33 33 LEU CA C 13 55.086 0.052 . 1 . . . . 769 Leu CA . 18094 1 232 . 1 1 33 33 LEU CB C 13 42.751 0.107 . 1 . . . . 769 Leu CB . 18094 1 233 . 1 1 33 33 LEU CG C 13 27.066 0.013 . 1 . . . . 769 Leu CG . 18094 1 234 . 1 1 33 33 LEU CD1 C 13 22.874 0.093 . 1 . . . . 769 Leu CD1 . 18094 1 235 . 1 1 33 33 LEU CD2 C 13 22.874 0.093 . 1 . . . . 769 Leu CD2 . 18094 1 236 . 1 1 33 33 LEU N N 15 117.728 0.014 . 1 . . . . 769 Leu N . 18094 1 237 . 1 1 34 34 LEU H H 1 7.382 0.005 . 1 . . . . 770 Leu H . 18094 1 238 . 1 1 34 34 LEU HA H 1 4.360 0.008 . 1 . . . . 770 Leu HA . 18094 1 239 . 1 1 34 34 LEU HB2 H 1 1.730 0.009 . 2 . . . . 770 Leu HB2 . 18094 1 240 . 1 1 34 34 LEU HB3 H 1 1.412 0.008 . 2 . . . . 770 Leu HB3 . 18094 1 241 . 1 1 34 34 LEU HG H 1 1.640 0.006 . 1 . . . . 770 Leu HG . 18094 1 242 . 1 1 34 34 LEU HD11 H 1 0.705 0.006 . 2 . . . . 770 Leu HD11 . 18094 1 243 . 1 1 34 34 LEU HD12 H 1 0.705 0.006 . 2 . . . . 770 Leu HD12 . 18094 1 244 . 1 1 34 34 LEU HD13 H 1 0.705 0.006 . 2 . . . . 770 Leu HD13 . 18094 1 245 . 1 1 34 34 LEU HD21 H 1 0.458 0.007 . 2 . . . . 770 Leu HD21 . 18094 1 246 . 1 1 34 34 LEU HD22 H 1 0.458 0.007 . 2 . . . . 770 Leu HD22 . 18094 1 247 . 1 1 34 34 LEU HD23 H 1 0.458 0.007 . 2 . . . . 770 Leu HD23 . 18094 1 248 . 1 1 34 34 LEU C C 13 177.145 0.000 . 1 . . . . 770 Leu C . 18094 1 249 . 1 1 34 34 LEU CA C 13 54.058 0.093 . 1 . . . . 770 Leu CA . 18094 1 250 . 1 1 34 34 LEU CB C 13 42.067 0.093 . 1 . . . . 770 Leu CB . 18094 1 251 . 1 1 34 34 LEU CG C 13 27.202 0.115 . 1 . . . . 770 Leu CG . 18094 1 252 . 1 1 34 34 LEU CD1 C 13 22.208 0.068 . 1 . . . . 770 Leu CD1 . 18094 1 253 . 1 1 34 34 LEU CD2 C 13 22.208 0.068 . 1 . . . . 770 Leu CD2 . 18094 1 254 . 1 1 34 34 LEU N N 15 117.364 0.021 . 1 . . . . 770 Leu N . 18094 1 255 . 1 1 35 35 SER H H 1 8.389 0.024 . 1 . . . . 771 Ser H . 18094 1 256 . 1 1 35 35 SER HA H 1 4.351 0.003 . 1 . . . . 771 Ser HA . 18094 1 257 . 1 1 35 35 SER HB2 H 1 3.776 0.012 . 2 . . . . 771 Ser HB2 . 18094 1 258 . 1 1 35 35 SER HB3 H 1 3.732 0.013 . 2 . . . . 771 Ser HB3 . 18094 1 259 . 1 1 35 35 SER C C 13 175.092 0.000 . 1 . . . . 771 Ser C . 18094 1 260 . 1 1 35 35 SER CA C 13 59.414 0.118 . 1 . . . . 771 Ser CA . 18094 1 261 . 1 1 35 35 SER CB C 13 64.012 0.087 . 1 . . . . 771 Ser CB . 18094 1 262 . 1 1 35 35 SER N N 15 116.791 0.017 . 1 . . . . 771 Ser N . 18094 1 263 . 1 1 36 36 ARG H H 1 8.199 0.018 . 1 . . . . 772 Arg H . 18094 1 264 . 1 1 36 36 ARG HA H 1 4.323 0.007 . 1 . . . . 772 Arg HA . 18094 1 265 . 1 1 36 36 ARG HB2 H 1 1.713 0.005 . 1 . . . . 772 Arg HB2 . 18094 1 266 . 1 1 36 36 ARG HB3 H 1 1.713 0.005 . 1 . . . . 772 Arg HB3 . 18094 1 267 . 1 1 36 36 ARG HD2 H 1 3.146 0.002 . 1 . . . . 772 Arg HD2 . 18094 1 268 . 1 1 36 36 ARG HD3 H 1 3.146 0.002 . 1 . . . . 772 Arg HD3 . 18094 1 269 . 1 1 36 36 ARG C C 13 174.491 0.000 . 1 . . . . 772 Arg C . 18094 1 270 . 1 1 36 36 ARG CA C 13 55.625 0.131 . 1 . . . . 772 Arg CA . 18094 1 271 . 1 1 36 36 ARG CB C 13 32.309 0.005 . 1 . . . . 772 Arg CB . 18094 1 272 . 1 1 36 36 ARG CD C 13 43.502 0.000 . 1 . . . . 772 Arg CD . 18094 1 273 . 1 1 36 36 ARG N N 15 124.973 0.028 . 1 . . . . 772 Arg N . 18094 1 274 . 1 1 37 37 ILE H H 1 8.620 0.024 . 1 . . . . 773 Ile H . 18094 1 275 . 1 1 37 37 ILE HA H 1 4.154 0.006 . 1 . . . . 773 Ile HA . 18094 1 276 . 1 1 37 37 ILE HB H 1 1.727 0.007 . 1 . . . . 773 Ile HB . 18094 1 277 . 1 1 37 37 ILE HG12 H 1 1.477 0.010 . 2 . . . . 773 Ile HG12 . 18094 1 278 . 1 1 37 37 ILE HG13 H 1 0.980 0.011 . 2 . . . . 773 Ile HG13 . 18094 1 279 . 1 1 37 37 ILE HG21 H 1 0.993 0.003 . 1 . . . . 773 Ile HG21 . 18094 1 280 . 1 1 37 37 ILE HG22 H 1 0.993 0.003 . 1 . . . . 773 Ile HG22 . 18094 1 281 . 1 1 37 37 ILE HG23 H 1 0.993 0.003 . 1 . . . . 773 Ile HG23 . 18094 1 282 . 1 1 37 37 ILE HD11 H 1 0.829 0.003 . 1 . . . . 773 Ile HD11 . 18094 1 283 . 1 1 37 37 ILE HD12 H 1 0.829 0.003 . 1 . . . . 773 Ile HD12 . 18094 1 284 . 1 1 37 37 ILE HD13 H 1 0.829 0.003 . 1 . . . . 773 Ile HD13 . 18094 1 285 . 1 1 37 37 ILE CA C 13 58.528 0.128 . 1 . . . . 773 Ile CA . 18094 1 286 . 1 1 37 37 ILE CB C 13 38.912 0.082 . 1 . . . . 773 Ile CB . 18094 1 287 . 1 1 37 37 ILE CG1 C 13 28.676 0.071 . 1 . . . . 773 Ile CG1 . 18094 1 288 . 1 1 37 37 ILE CG2 C 13 17.987 0.064 . 1 . . . . 773 Ile CG2 . 18094 1 289 . 1 1 37 37 ILE N N 15 127.679 0.034 . 1 . . . . 773 Ile N . 18094 1 290 . 1 1 38 38 PRO HA H 1 4.183 0.007 . 1 . . . . 774 Pro HA . 18094 1 291 . 1 1 38 38 PRO HB2 H 1 2.152 0.007 . 2 . . . . 774 Pro HB2 . 18094 1 292 . 1 1 38 38 PRO HB3 H 1 1.604 0.015 . 2 . . . . 774 Pro HB3 . 18094 1 293 . 1 1 38 38 PRO HG2 H 1 1.411 0.011 . 2 . . . . 774 Pro HG2 . 18094 1 294 . 1 1 38 38 PRO HG3 H 1 1.361 0.022 . 2 . . . . 774 Pro HG3 . 18094 1 295 . 1 1 38 38 PRO HD2 H 1 3.872 0.010 . 2 . . . . 774 Pro HD2 . 18094 1 296 . 1 1 38 38 PRO HD3 H 1 3.133 0.013 . 2 . . . . 774 Pro HD3 . 18094 1 297 . 1 1 38 38 PRO CA C 13 63.030 0.156 . 1 . . . . 774 Pro CA . 18094 1 298 . 1 1 38 38 PRO CB C 13 32.907 0.038 . 1 . . . . 774 Pro CB . 18094 1 299 . 1 1 38 38 PRO CG C 13 27.964 0.035 . 1 . . . . 774 Pro CG . 18094 1 300 . 1 1 38 38 PRO CD C 13 51.172 0.034 . 1 . . . . 774 Pro CD . 18094 1 301 . 1 1 39 39 GLN H H 1 8.303 0.029 . 1 . . . . 775 Gln H . 18094 1 302 . 1 1 39 39 GLN HA H 1 4.587 0.034 . 1 . . . . 775 Gln HA . 18094 1 303 . 1 1 39 39 GLN HB2 H 1 2.103 0.007 . 2 . . . . 775 Gln HB2 . 18094 1 304 . 1 1 39 39 GLN HB3 H 1 1.882 0.002 . 2 . . . . 775 Gln HB3 . 18094 1 305 . 1 1 39 39 GLN HG2 H 1 2.429 0.008 . 1 . . . . 775 Gln HG2 . 18094 1 306 . 1 1 39 39 GLN HG3 H 1 2.429 0.008 . 1 . . . . 775 Gln HG3 . 18094 1 307 . 1 1 39 39 GLN CA C 13 53.550 0.163 . 1 . . . . 775 Gln CA . 18094 1 308 . 1 1 39 39 GLN CB C 13 28.429 0.385 . 1 . . . . 775 Gln CB . 18094 1 309 . 1 1 39 39 GLN CG C 13 34.053 0.072 . 1 . . . . 775 Gln CG . 18094 1 310 . 1 1 40 40 PRO HA H 1 4.545 0.047 . 1 . . . . 776 Pro HA . 18094 1 311 . 1 1 40 40 PRO HB2 H 1 2.314 0.007 . 2 . . . . 776 Pro HB2 . 18094 1 312 . 1 1 40 40 PRO HB3 H 1 1.840 0.025 . 2 . . . . 776 Pro HB3 . 18094 1 313 . 1 1 40 40 PRO HG2 H 1 2.113 0.006 . 2 . . . . 776 Pro HG2 . 18094 1 314 . 1 1 40 40 PRO HG3 H 1 1.971 0.010 . 2 . . . . 776 Pro HG3 . 18094 1 315 . 1 1 40 40 PRO HD2 H 1 3.868 0.006 . 2 . . . . 776 Pro HD2 . 18094 1 316 . 1 1 40 40 PRO HD3 H 1 3.628 0.007 . 2 . . . . 776 Pro HD3 . 18094 1 317 . 1 1 40 40 PRO CA C 13 61.590 0.080 . 1 . . . . 776 Pro CA . 18094 1 318 . 1 1 40 40 PRO CB C 13 31.060 0.049 . 1 . . . . 776 Pro CB . 18094 1 319 . 1 1 40 40 PRO CD C 13 50.485 0.111 . 1 . . . . 776 Pro CD . 18094 1 320 . 1 1 41 41 PRO HA H 1 4.405 0.002 . 1 . . . . 777 Pro HA . 18094 1 321 . 1 1 41 41 PRO HB2 H 1 2.016 0.004 . 2 . . . . 777 Pro HB2 . 18094 1 322 . 1 1 41 41 PRO HB3 H 1 1.873 0.002 . 2 . . . . 777 Pro HB3 . 18094 1 323 . 1 1 41 41 PRO HG2 H 1 1.773 0.002 . 2 . . . . 777 Pro HG2 . 18094 1 324 . 1 1 41 41 PRO HG3 H 1 1.550 0.005 . 2 . . . . 777 Pro HG3 . 18094 1 325 . 1 1 41 41 PRO HD2 H 1 3.465 0.039 . 2 . . . . 777 Pro HD2 . 18094 1 326 . 1 1 41 41 PRO HD3 H 1 3.302 0.003 . 2 . . . . 777 Pro HD3 . 18094 1 327 . 1 1 41 41 PRO CB C 13 32.368 0.068 . 1 . . . . 777 Pro CB . 18094 1 328 . 1 1 41 41 PRO CG C 13 27.336 0.049 . 1 . . . . 777 Pro CG . 18094 1 329 . 1 1 41 41 PRO CD C 13 50.356 0.020 . 1 . . . . 777 Pro CD . 18094 1 330 . 1 1 42 42 GLY H H 1 8.467 0.002 . 1 . . . . 778 Gly H . 18094 1 331 . 1 1 42 42 GLY HA2 H 1 3.976 0.000 . 1 . . . . 778 Gly HA2 . 18094 1 332 . 1 1 42 42 GLY HA3 H 1 3.976 0.000 . 1 . . . . 778 Gly HA3 . 18094 1 333 . 1 1 42 42 GLY CA C 13 45.394 0.040 . 1 . . . . 778 Gly CA . 18094 1 334 . 1 1 43 43 LYS H H 1 7.846 0.002 . 1 . . . . 779 Lys H . 18094 1 335 . 1 1 43 43 LYS HA H 1 4.603 0.003 . 1 . . . . 779 Lys HA . 18094 1 336 . 1 1 43 43 LYS HB2 H 1 1.648 0.002 . 2 . . . . 779 Lys HB2 . 18094 1 337 . 1 1 43 43 LYS HB3 H 1 1.754 0.004 . 2 . . . . 779 Lys HB3 . 18094 1 338 . 1 1 43 43 LYS HG2 H 1 1.371 0.002 . 1 . . . . 779 Lys HG2 . 18094 1 339 . 1 1 43 43 LYS HG3 H 1 1.371 0.002 . 1 . . . . 779 Lys HG3 . 18094 1 340 . 1 1 43 43 LYS CA C 13 53.939 0.063 . 1 . . . . 779 Lys CA . 18094 1 341 . 1 1 43 43 LYS CB C 13 33.026 0.110 . 1 . . . . 779 Lys CB . 18094 1 342 . 1 1 44 44 PRO HA H 1 4.369 0.002 . 1 . . . . 1000 Pro HA . 18094 1 343 . 1 1 44 44 PRO HB2 H 1 2.219 0.003 . 2 . . . . 1000 Pro HB2 . 18094 1 344 . 1 1 44 44 PRO HB3 H 1 1.836 0.003 . 2 . . . . 1000 Pro HB3 . 18094 1 345 . 1 1 44 44 PRO HG2 H 1 1.965 0.000 . 1 . . . . 1000 Pro HG2 . 18094 1 346 . 1 1 44 44 PRO HG3 H 1 1.965 0.000 . 1 . . . . 1000 Pro HG3 . 18094 1 347 . 1 1 44 44 PRO HD2 H 1 3.778 0.004 . 2 . . . . 1000 Pro HD2 . 18094 1 348 . 1 1 44 44 PRO HD3 H 1 3.576 0.002 . 2 . . . . 1000 Pro HD3 . 18094 1 349 . 1 1 44 44 PRO CA C 13 62.850 0.026 . 1 . . . . 1000 Pro CA . 18094 1 350 . 1 1 44 44 PRO CB C 13 32.124 0.025 . 1 . . . . 1000 Pro CB . 18094 1 351 . 1 1 44 44 PRO CG C 13 27.719 0.016 . 1 . . . . 1000 Pro CG . 18094 1 352 . 1 1 44 44 PRO CD C 13 50.676 0.047 . 1 . . . . 1000 Pro CD . 18094 1 353 . 1 1 45 45 MET H H 1 8.534 0.001 . 1 . . . . 1001 Met H . 18094 1 354 . 1 1 47 47 SER H H 1 8.255 0.001 . 1 . . . . 1490 Ser H . 18094 1 355 . 1 1 47 47 SER C C 13 175.106 0.018 . 1 . . . . 1490 Ser C . 18094 1 356 . 1 1 47 47 SER CA C 13 58.499 0.023 . 1 . . . . 1490 Ser CA . 18094 1 357 . 1 1 47 47 SER CB C 13 63.963 0.000 . 1 . . . . 1490 Ser CB . 18094 1 358 . 1 1 47 47 SER N N 15 115.385 0.014 . 1 . . . . 1490 Ser N . 18094 1 359 . 1 1 48 48 ASP H H 1 8.465 0.002 . 1 . . . . 1491 Asp H . 18094 1 360 . 1 1 48 48 ASP HA H 1 4.558 0.000 . 1 . . . . 1491 Asp HA . 18094 1 361 . 1 1 48 48 ASP HB2 H 1 2.634 0.000 . 1 . . . . 1491 Asp HB2 . 18094 1 362 . 1 1 48 48 ASP HB3 H 1 2.634 0.000 . 1 . . . . 1491 Asp HB3 . 18094 1 363 . 1 1 48 48 ASP C C 13 176.560 0.000 . 1 . . . . 1491 Asp C . 18094 1 364 . 1 1 48 48 ASP CA C 13 54.537 0.020 . 1 . . . . 1491 Asp CA . 18094 1 365 . 1 1 48 48 ASP CB C 13 40.976 0.107 . 1 . . . . 1491 Asp CB . 18094 1 366 . 1 1 48 48 ASP N N 15 122.366 0.010 . 1 . . . . 1491 Asp N . 18094 1 367 . 1 1 49 49 LYS H H 1 8.157 0.001 . 1 . . . . 1492 Lys H . 18094 1 368 . 1 1 49 49 LYS C C 13 176.700 0.000 . 1 . . . . 1492 Lys C . 18094 1 369 . 1 1 49 49 LYS CA C 13 56.069 0.120 . 1 . . . . 1492 Lys CA . 18094 1 370 . 1 1 49 49 LYS CB C 13 32.852 0.015 . 1 . . . . 1492 Lys CB . 18094 1 371 . 1 1 49 49 LYS N N 15 121.127 0.013 . 1 . . . . 1492 Lys N . 18094 1 372 . 1 1 50 50 GLN H H 1 8.267 0.003 . 1 . . . . 1493 Gln H . 18094 1 373 . 1 1 50 50 GLN HA H 1 4.272 0.001 . 1 . . . . 1493 Gln HA . 18094 1 374 . 1 1 50 50 GLN HB2 H 1 2.013 0.000 . 2 . . . . 1493 Gln HB2 . 18094 1 375 . 1 1 50 50 GLN HB3 H 1 1.929 0.000 . 2 . . . . 1493 Gln HB3 . 18094 1 376 . 1 1 50 50 GLN HG2 H 1 2.289 0.005 . 1 . . . . 1493 Gln HG2 . 18094 1 377 . 1 1 50 50 GLN HG3 H 1 2.289 0.005 . 1 . . . . 1493 Gln HG3 . 18094 1 378 . 1 1 50 50 GLN C C 13 176.313 0.000 . 1 . . . . 1493 Gln C . 18094 1 379 . 1 1 50 50 GLN CA C 13 55.772 0.013 . 1 . . . . 1493 Gln CA . 18094 1 380 . 1 1 50 50 GLN CB C 13 29.527 0.064 . 1 . . . . 1493 Gln CB . 18094 1 381 . 1 1 50 50 GLN CG C 13 33.998 0.030 . 1 . . . . 1493 Gln CG . 18094 1 382 . 1 1 50 50 GLN N N 15 121.294 0.047 . 1 . . . . 1493 Gln N . 18094 1 383 . 1 1 50 50 GLN NE2 N 15 112.025 0.103 . 1 . . . . 1493 Gln NE2 . 18094 1 384 . 1 1 51 51 ILE H H 1 8.186 0.001 . 1 . . . . 1494 Ile H . 18094 1 385 . 1 1 51 51 ILE HA H 1 4.078 0.003 . 1 . . . . 1494 Ile HA . 18094 1 386 . 1 1 51 51 ILE HB H 1 1.798 0.002 . 1 . . . . 1494 Ile HB . 18094 1 387 . 1 1 51 51 ILE HG12 H 1 1.440 0.002 . 2 . . . . 1494 Ile HG12 . 18094 1 388 . 1 1 51 51 ILE HG13 H 1 1.145 0.004 . 2 . . . . 1494 Ile HG13 . 18094 1 389 . 1 1 51 51 ILE HG21 H 1 0.838 0.002 . 1 . . . . 1494 Ile HG21 . 18094 1 390 . 1 1 51 51 ILE HG22 H 1 0.838 0.002 . 1 . . . . 1494 Ile HG22 . 18094 1 391 . 1 1 51 51 ILE HG23 H 1 0.838 0.002 . 1 . . . . 1494 Ile HG23 . 18094 1 392 . 1 1 51 51 ILE HD11 H 1 0.819 0.012 . 1 . . . . 1494 Ile HD11 . 18094 1 393 . 1 1 51 51 ILE HD12 H 1 0.819 0.012 . 1 . . . . 1494 Ile HD12 . 18094 1 394 . 1 1 51 51 ILE HD13 H 1 0.819 0.012 . 1 . . . . 1494 Ile HD13 . 18094 1 395 . 1 1 51 51 ILE C C 13 176.452 0.000 . 1 . . . . 1494 Ile C . 18094 1 396 . 1 1 51 51 ILE CA C 13 61.097 0.019 . 1 . . . . 1494 Ile CA . 18094 1 397 . 1 1 51 51 ILE CB C 13 38.668 0.079 . 1 . . . . 1494 Ile CB . 18094 1 398 . 1 1 51 51 ILE CG1 C 13 27.750 0.017 . 1 . . . . 1494 Ile CG1 . 18094 1 399 . 1 1 51 51 ILE CG2 C 13 17.886 0.011 . 1 . . . . 1494 Ile CG2 . 18094 1 400 . 1 1 51 51 ILE N N 15 122.922 0.016 . 1 . . . . 1494 Ile N . 18094 1 401 . 1 1 52 52 LYS H H 1 8.405 0.002 . 1 . . . . 1495 Lys H . 18094 1 402 . 1 1 52 52 LYS HA H 1 4.335 0.000 . 1 . . . . 1495 Lys HA . 18094 1 403 . 1 1 52 52 LYS HB2 H 1 1.776 0.000 . 2 . . . . 1495 Lys HB2 . 18094 1 404 . 1 1 52 52 LYS HB3 H 1 1.685 0.000 . 2 . . . . 1495 Lys HB3 . 18094 1 405 . 1 1 52 52 LYS C C 13 176.491 0.000 . 1 . . . . 1495 Lys C . 18094 1 406 . 1 1 52 52 LYS CA C 13 55.882 0.006 . 1 . . . . 1495 Lys CA . 18094 1 407 . 1 1 52 52 LYS CB C 13 33.192 0.099 . 1 . . . . 1495 Lys CB . 18094 1 408 . 1 1 52 52 LYS N N 15 125.911 0.008 . 1 . . . . 1495 Lys N . 18094 1 409 . 1 1 53 53 ASN H H 1 8.497 0.003 . 1 . . . . 1496 Asn H . 18094 1 410 . 1 1 53 53 ASN C C 13 176.199 0.000 . 1 . . . . 1496 Asn C . 18094 1 411 . 1 1 53 53 ASN CA C 13 53.526 0.005 . 1 . . . . 1496 Asn CA . 18094 1 412 . 1 1 53 53 ASN CB C 13 38.971 0.019 . 1 . . . . 1496 Asn CB . 18094 1 413 . 1 1 53 53 ASN N N 15 120.951 0.016 . 1 . . . . 1496 Asn N . 18094 1 414 . 1 1 54 54 GLY H H 1 8.415 0.002 . 1 . . . . 1497 Gly H . 18094 1 415 . 1 1 54 54 GLY C C 13 174.680 0.015 . 1 . . . . 1497 Gly C . 18094 1 416 . 1 1 54 54 GLY CA C 13 45.397 0.038 . 1 . . . . 1497 Gly CA . 18094 1 417 . 1 1 54 54 GLY N N 15 109.514 0.025 . 1 . . . . 1497 Gly N . 18094 1 418 . 1 1 55 55 GLU H H 1 8.218 0.001 . 1 . . . . 1498 Glu H . 18094 1 419 . 1 1 55 55 GLU HA H 1 4.274 0.000 . 1 . . . . 1498 Glu HA . 18094 1 420 . 1 1 55 55 GLU HB2 H 1 1.990 0.000 . 2 . . . . 1498 Glu HB2 . 18094 1 421 . 1 1 55 55 GLU HB3 H 1 1.910 0.000 . 2 . . . . 1498 Glu HB3 . 18094 1 422 . 1 1 55 55 GLU HG2 H 1 2.190 0.001 . 1 . . . . 1498 Glu HG2 . 18094 1 423 . 1 1 55 55 GLU HG3 H 1 2.190 0.001 . 1 . . . . 1498 Glu HG3 . 18094 1 424 . 1 1 55 55 GLU C C 13 176.760 0.000 . 1 . . . . 1498 Glu C . 18094 1 425 . 1 1 55 55 GLU CA C 13 56.518 0.000 . 1 . . . . 1498 Glu CA . 18094 1 426 . 1 1 55 55 GLU CB C 13 30.270 0.000 . 1 . . . . 1498 Glu CB . 18094 1 427 . 1 1 55 55 GLU CG C 13 36.428 0.015 . 1 . . . . 1498 Glu CG . 18094 1 428 . 1 1 55 55 GLU N N 15 120.311 0.019 . 1 . . . . 1498 Glu N . 18094 1 429 . 1 1 56 56 CYS H H 1 8.464 0.002 . 1 . . . . 1499 Cys H . 18094 1 430 . 1 1 56 56 CYS HA H 1 4.527 0.002 . 1 . . . . 1499 Cys HA . 18094 1 431 . 1 1 56 56 CYS HB2 H 1 2.891 0.002 . 1 . . . . 1499 Cys HB2 . 18094 1 432 . 1 1 56 56 CYS HB3 H 1 2.891 0.002 . 1 . . . . 1499 Cys HB3 . 18094 1 433 . 1 1 56 56 CYS C C 13 174.513 0.000 . 1 . . . . 1499 Cys C . 18094 1 434 . 1 1 56 56 CYS CA C 13 58.460 0.037 . 1 . . . . 1499 Cys CA . 18094 1 435 . 1 1 56 56 CYS CB C 13 28.563 0.151 . 1 . . . . 1499 Cys CB . 18094 1 436 . 1 1 56 56 CYS N N 15 120.953 0.016 . 1 . . . . 1499 Cys N . 18094 1 437 . 1 1 57 57 ASP H H 1 8.339 0.002 . 1 . . . . 1500 Asp H . 18094 1 438 . 1 1 57 57 ASP HA H 1 4.645 0.000 . 1 . . . . 1500 Asp HA . 18094 1 439 . 1 1 57 57 ASP HB2 H 1 2.797 0.009 . 1 . . . . 1500 Asp HB2 . 18094 1 440 . 1 1 57 57 ASP HB3 H 1 2.797 0.009 . 1 . . . . 1500 Asp HB3 . 18094 1 441 . 1 1 57 57 ASP C C 13 176.378 0.000 . 1 . . . . 1500 Asp C . 18094 1 442 . 1 1 57 57 ASP CA C 13 53.363 0.014 . 1 . . . . 1500 Asp CA . 18094 1 443 . 1 1 57 57 ASP CB C 13 42.006 0.228 . 1 . . . . 1500 Asp CB . 18094 1 444 . 1 1 57 57 ASP N N 15 124.082 0.020 . 1 . . . . 1500 Asp N . 18094 1 445 . 1 1 58 58 LYS H H 1 8.495 0.002 . 1 . . . . 1501 Lys H . 18094 1 446 . 1 1 58 58 LYS HA H 1 3.898 0.002 . 1 . . . . 1501 Lys HA . 18094 1 447 . 1 1 58 58 LYS HB2 H 1 1.823 0.007 . 1 . . . . 1501 Lys HB2 . 18094 1 448 . 1 1 58 58 LYS HB3 H 1 1.823 0.007 . 1 . . . . 1501 Lys HB3 . 18094 1 449 . 1 1 58 58 LYS HG2 H 1 1.450 0.001 . 1 . . . . 1501 Lys HG2 . 18094 1 450 . 1 1 58 58 LYS HG3 H 1 1.450 0.001 . 1 . . . . 1501 Lys HG3 . 18094 1 451 . 1 1 58 58 LYS HD2 H 1 1.576 0.000 . 1 . . . . 1501 Lys HD2 . 18094 1 452 . 1 1 58 58 LYS HD3 H 1 1.576 0.000 . 1 . . . . 1501 Lys HD3 . 18094 1 453 . 1 1 58 58 LYS HE2 H 1 2.989 0.004 . 1 . . . . 1501 Lys HE2 . 18094 1 454 . 1 1 58 58 LYS HE3 H 1 2.989 0.004 . 1 . . . . 1501 Lys HE3 . 18094 1 455 . 1 1 58 58 LYS CA C 13 59.595 0.105 . 1 . . . . 1501 Lys CA . 18094 1 456 . 1 1 58 58 LYS CB C 13 32.672 0.098 . 1 . . . . 1501 Lys CB . 18094 1 457 . 1 1 58 58 LYS CG C 13 25.324 0.021 . 1 . . . . 1501 Lys CG . 18094 1 458 . 1 1 58 58 LYS CD C 13 28.775 0.000 . 1 . . . . 1501 Lys CD . 18094 1 459 . 1 1 58 58 LYS CE C 13 42.481 0.019 . 1 . . . . 1501 Lys CE . 18094 1 460 . 1 1 58 58 LYS N N 15 124.039 0.027 . 1 . . . . 1501 Lys N . 18094 1 461 . 1 1 59 59 ALA H H 1 8.175 0.000 . 1 . . . . 1502 Ala H . 18094 1 462 . 1 1 59 59 ALA HA H 1 4.176 0.004 . 1 . . . . 1502 Ala HA . 18094 1 463 . 1 1 59 59 ALA HB1 H 1 1.457 0.002 . 1 . . . . 1502 Ala HB1 . 18094 1 464 . 1 1 59 59 ALA HB2 H 1 1.457 0.002 . 1 . . . . 1502 Ala HB2 . 18094 1 465 . 1 1 59 59 ALA HB3 H 1 1.457 0.002 . 1 . . . . 1502 Ala HB3 . 18094 1 466 . 1 1 59 59 ALA C C 13 180.243 0.000 . 1 . . . . 1502 Ala C . 18094 1 467 . 1 1 59 59 ALA CA C 13 55.011 0.024 . 1 . . . . 1502 Ala CA . 18094 1 468 . 1 1 59 59 ALA CB C 13 18.125 0.175 . 1 . . . . 1502 Ala CB . 18094 1 469 . 1 1 59 59 ALA N N 15 120.082 0.012 . 1 . . . . 1502 Ala N . 18094 1 470 . 1 1 60 60 TYR H H 1 7.777 0.003 . 1 . . . . 1503 Tyr H . 18094 1 471 . 1 1 60 60 TYR HA H 1 4.464 0.003 . 1 . . . . 1503 Tyr HA . 18094 1 472 . 1 1 60 60 TYR HB2 H 1 3.217 0.003 . 2 . . . . 1503 Tyr HB2 . 18094 1 473 . 1 1 60 60 TYR HB3 H 1 2.904 0.004 . 2 . . . . 1503 Tyr HB3 . 18094 1 474 . 1 1 60 60 TYR HD1 H 1 7.110 0.008 . 3 . . . . 1503 Tyr HD1 . 18094 1 475 . 1 1 60 60 TYR HD2 H 1 7.110 0.008 . 3 . . . . 1503 Tyr HD2 . 18094 1 476 . 1 1 60 60 TYR HE1 H 1 6.702 0.002 . 3 . . . . 1503 Tyr HE1 . 18094 1 477 . 1 1 60 60 TYR HE2 H 1 6.702 0.002 . 3 . . . . 1503 Tyr HE2 . 18094 1 478 . 1 1 60 60 TYR CA C 13 60.230 0.048 . 1 . . . . 1503 Tyr CA . 18094 1 479 . 1 1 60 60 TYR CB C 13 38.627 0.006 . 1 . . . . 1503 Tyr CB . 18094 1 480 . 1 1 60 60 TYR N N 15 120.224 0.021 . 1 . . . . 1503 Tyr N . 18094 1 481 . 1 1 61 61 LEU H H 1 8.176 0.004 . 1 . . . . 1504 Leu H . 18094 1 482 . 1 1 61 61 LEU HA H 1 3.763 0.028 . 1 . . . . 1504 Leu HA . 18094 1 483 . 1 1 61 61 LEU HB2 H 1 1.654 0.004 . 1 . . . . 1504 Leu HB2 . 18094 1 484 . 1 1 61 61 LEU HB3 H 1 1.654 0.004 . 1 . . . . 1504 Leu HB3 . 18094 1 485 . 1 1 61 61 LEU HG H 1 1.658 0.001 . 1 . . . . 1504 Leu HG . 18094 1 486 . 1 1 61 61 LEU HD11 H 1 0.828 0.000 . 2 . . . . 1504 Leu HD11 . 18094 1 487 . 1 1 61 61 LEU HD12 H 1 0.828 0.000 . 2 . . . . 1504 Leu HD12 . 18094 1 488 . 1 1 61 61 LEU HD13 H 1 0.828 0.000 . 2 . . . . 1504 Leu HD13 . 18094 1 489 . 1 1 61 61 LEU HD21 H 1 0.812 0.004 . 2 . . . . 1504 Leu HD21 . 18094 1 490 . 1 1 61 61 LEU HD22 H 1 0.812 0.004 . 2 . . . . 1504 Leu HD22 . 18094 1 491 . 1 1 61 61 LEU HD23 H 1 0.812 0.004 . 2 . . . . 1504 Leu HD23 . 18094 1 492 . 1 1 61 61 LEU C C 13 178.906 0.000 . 1 . . . . 1504 Leu C . 18094 1 493 . 1 1 61 61 LEU CA C 13 58.371 0.114 . 1 . . . . 1504 Leu CA . 18094 1 494 . 1 1 61 61 LEU CB C 13 41.168 0.144 . 1 . . . . 1504 Leu CB . 18094 1 495 . 1 1 61 61 LEU CG C 13 27.361 0.000 . 1 . . . . 1504 Leu CG . 18094 1 496 . 1 1 61 61 LEU CD1 C 13 24.577 0.028 . 1 . . . . 1504 Leu CD1 . 18094 1 497 . 1 1 61 61 LEU CD2 C 13 24.577 0.028 . 1 . . . . 1504 Leu CD2 . 18094 1 498 . 1 1 61 61 LEU N N 15 120.069 0.018 . 1 . . . . 1504 Leu N . 18094 1 499 . 1 1 62 62 ASP H H 1 8.316 0.003 . 1 . . . . 1505 Asp H . 18094 1 500 . 1 1 62 62 ASP HA H 1 4.280 0.012 . 1 . . . . 1505 Asp HA . 18094 1 501 . 1 1 62 62 ASP HB2 H 1 2.796 0.003 . 2 . . . . 1505 Asp HB2 . 18094 1 502 . 1 1 62 62 ASP HB3 H 1 2.558 0.005 . 2 . . . . 1505 Asp HB3 . 18094 1 503 . 1 1 62 62 ASP C C 13 179.725 0.000 . 1 . . . . 1505 Asp C . 18094 1 504 . 1 1 62 62 ASP CA C 13 57.709 0.107 . 1 . . . . 1505 Asp CA . 18094 1 505 . 1 1 62 62 ASP CB C 13 39.842 0.151 . 1 . . . . 1505 Asp CB . 18094 1 506 . 1 1 62 62 ASP N N 15 118.174 0.026 . 1 . . . . 1505 Asp N . 18094 1 507 . 1 1 63 63 GLU H H 1 7.617 0.009 . 1 . . . . 1506 Glu H . 18094 1 508 . 1 1 63 63 GLU HA H 1 4.003 0.003 . 1 . . . . 1506 Glu HA . 18094 1 509 . 1 1 63 63 GLU HB2 H 1 2.259 0.013 . 2 . . . . 1506 Glu HB2 . 18094 1 510 . 1 1 63 63 GLU HB3 H 1 1.956 0.035 . 2 . . . . 1506 Glu HB3 . 18094 1 511 . 1 1 63 63 GLU HG2 H 1 2.498 0.011 . 2 . . . . 1506 Glu HG2 . 18094 1 512 . 1 1 63 63 GLU HG3 H 1 2.034 0.023 . 2 . . . . 1506 Glu HG3 . 18094 1 513 . 1 1 63 63 GLU C C 13 179.820 0.000 . 1 . . . . 1506 Glu C . 18094 1 514 . 1 1 63 63 GLU CA C 13 59.991 0.070 . 1 . . . . 1506 Glu CA . 18094 1 515 . 1 1 63 63 GLU CB C 13 29.670 0.091 . 1 . . . . 1506 Glu CB . 18094 1 516 . 1 1 63 63 GLU CG C 13 36.780 0.079 . 1 . . . . 1506 Glu CG . 18094 1 517 . 1 1 63 63 GLU N N 15 121.259 0.026 . 1 . . . . 1506 Glu N . 18094 1 518 . 1 1 64 64 LEU H H 1 8.193 0.009 . 1 . . . . 1507 Leu H . 18094 1 519 . 1 1 64 64 LEU HA H 1 3.851 0.011 . 1 . . . . 1507 Leu HA . 18094 1 520 . 1 1 64 64 LEU HB2 H 1 1.876 0.017 . 2 . . . . 1507 Leu HB2 . 18094 1 521 . 1 1 64 64 LEU HB3 H 1 1.125 0.021 . 2 . . . . 1507 Leu HB3 . 18094 1 522 . 1 1 64 64 LEU HG H 1 1.223 0.006 . 1 . . . . 1507 Leu HG . 18094 1 523 . 1 1 64 64 LEU HD11 H 1 0.574 0.012 . 2 . . . . 1507 Leu HD11 . 18094 1 524 . 1 1 64 64 LEU HD12 H 1 0.574 0.012 . 2 . . . . 1507 Leu HD12 . 18094 1 525 . 1 1 64 64 LEU HD13 H 1 0.574 0.012 . 2 . . . . 1507 Leu HD13 . 18094 1 526 . 1 1 64 64 LEU HD21 H 1 0.572 0.007 . 2 . . . . 1507 Leu HD21 . 18094 1 527 . 1 1 64 64 LEU HD22 H 1 0.572 0.007 . 2 . . . . 1507 Leu HD22 . 18094 1 528 . 1 1 64 64 LEU HD23 H 1 0.572 0.007 . 2 . . . . 1507 Leu HD23 . 18094 1 529 . 1 1 64 64 LEU C C 13 178.784 0.000 . 1 . . . . 1507 Leu C . 18094 1 530 . 1 1 64 64 LEU CA C 13 58.032 0.057 . 1 . . . . 1507 Leu CA . 18094 1 531 . 1 1 64 64 LEU CB C 13 41.989 0.043 . 1 . . . . 1507 Leu CB . 18094 1 532 . 1 1 64 64 LEU CG C 13 25.856 0.037 . 1 . . . . 1507 Leu CG . 18094 1 533 . 1 1 64 64 LEU CD1 C 13 23.278 0.147 . 1 . . . . 1507 Leu CD1 . 18094 1 534 . 1 1 64 64 LEU CD2 C 13 23.278 0.147 . 1 . . . . 1507 Leu CD2 . 18094 1 535 . 1 1 64 64 LEU N N 15 121.432 0.080 . 1 . . . . 1507 Leu N . 18094 1 536 . 1 1 65 65 VAL H H 1 8.519 0.084 . 1 . . . . 1508 Val H . 18094 1 537 . 1 1 65 65 VAL HA H 1 3.458 0.015 . 1 . . . . 1508 Val HA . 18094 1 538 . 1 1 65 65 VAL HB H 1 2.140 0.019 . 1 . . . . 1508 Val HB . 18094 1 539 . 1 1 65 65 VAL HG11 H 1 0.891 0.020 . 2 . . . . 1508 Val HG11 . 18094 1 540 . 1 1 65 65 VAL HG12 H 1 0.891 0.020 . 2 . . . . 1508 Val HG12 . 18094 1 541 . 1 1 65 65 VAL HG13 H 1 0.891 0.020 . 2 . . . . 1508 Val HG13 . 18094 1 542 . 1 1 65 65 VAL HG21 H 1 0.996 0.024 . 2 . . . . 1508 Val HG21 . 18094 1 543 . 1 1 65 65 VAL HG22 H 1 0.996 0.024 . 2 . . . . 1508 Val HG22 . 18094 1 544 . 1 1 65 65 VAL HG23 H 1 0.996 0.024 . 2 . . . . 1508 Val HG23 . 18094 1 545 . 1 1 65 65 VAL C C 13 178.861 0.000 . 1 . . . . 1508 Val C . 18094 1 546 . 1 1 65 65 VAL CA C 13 67.252 0.108 . 1 . . . . 1508 Val CA . 18094 1 547 . 1 1 65 65 VAL CB C 13 32.049 0.093 . 1 . . . . 1508 Val CB . 18094 1 548 . 1 1 65 65 VAL CG1 C 13 21.259 0.092 . 2 . . . . 1508 Val CG1 . 18094 1 549 . 1 1 65 65 VAL CG2 C 13 23.668 0.089 . 2 . . . . 1508 Val CG2 . 18094 1 550 . 1 1 65 65 VAL N N 15 120.967 0.025 . 1 . . . . 1508 Val N . 18094 1 551 . 1 1 66 66 GLU H H 1 7.436 0.013 . 1 . . . . 1509 Glu H . 18094 1 552 . 1 1 66 66 GLU HA H 1 4.254 0.011 . 1 . . . . 1509 Glu HA . 18094 1 553 . 1 1 66 66 GLU HB2 H 1 2.069 0.003 . 2 . . . . 1509 Glu HB2 . 18094 1 554 . 1 1 66 66 GLU HB3 H 1 1.991 0.006 . 2 . . . . 1509 Glu HB3 . 18094 1 555 . 1 1 66 66 GLU HG2 H 1 2.353 0.008 . 2 . . . . 1509 Glu HG2 . 18094 1 556 . 1 1 66 66 GLU HG3 H 1 2.234 0.010 . 2 . . . . 1509 Glu HG3 . 18094 1 557 . 1 1 66 66 GLU C C 13 178.213 0.000 . 1 . . . . 1509 Glu C . 18094 1 558 . 1 1 66 66 GLU CA C 13 58.730 0.156 . 1 . . . . 1509 Glu CA . 18094 1 559 . 1 1 66 66 GLU CB C 13 29.109 0.175 . 1 . . . . 1509 Glu CB . 18094 1 560 . 1 1 66 66 GLU N N 15 120.423 0.022 . 1 . . . . 1509 Glu N . 18094 1 561 . 1 1 67 67 LEU H H 1 8.088 0.030 . 1 . . . . 1510 Leu H . 18094 1 562 . 1 1 67 67 LEU HA H 1 4.091 0.008 . 1 . . . . 1510 Leu HA . 18094 1 563 . 1 1 67 67 LEU HB2 H 1 1.966 0.008 . 2 . . . . 1510 Leu HB2 . 18094 1 564 . 1 1 67 67 LEU HB3 H 1 1.633 0.008 . 2 . . . . 1510 Leu HB3 . 18094 1 565 . 1 1 67 67 LEU HG H 1 1.617 0.007 . 1 . . . . 1510 Leu HG . 18094 1 566 . 1 1 67 67 LEU HD11 H 1 0.921 0.009 . 2 . . . . 1510 Leu HD11 . 18094 1 567 . 1 1 67 67 LEU HD12 H 1 0.921 0.009 . 2 . . . . 1510 Leu HD12 . 18094 1 568 . 1 1 67 67 LEU HD13 H 1 0.921 0.009 . 2 . . . . 1510 Leu HD13 . 18094 1 569 . 1 1 67 67 LEU HD21 H 1 0.957 0.005 . 2 . . . . 1510 Leu HD21 . 18094 1 570 . 1 1 67 67 LEU HD22 H 1 0.957 0.005 . 2 . . . . 1510 Leu HD22 . 18094 1 571 . 1 1 67 67 LEU HD23 H 1 0.957 0.005 . 2 . . . . 1510 Leu HD23 . 18094 1 572 . 1 1 67 67 LEU C C 13 178.015 0.000 . 1 . . . . 1510 Leu C . 18094 1 573 . 1 1 67 67 LEU CA C 13 57.934 0.146 . 1 . . . . 1510 Leu CA . 18094 1 574 . 1 1 67 67 LEU CB C 13 42.051 0.095 . 1 . . . . 1510 Leu CB . 18094 1 575 . 1 1 67 67 LEU CD1 C 13 27.738 0.120 . 1 . . . . 1510 Leu CD1 . 18094 1 576 . 1 1 67 67 LEU CD2 C 13 27.738 0.120 . 1 . . . . 1510 Leu CD2 . 18094 1 577 . 1 1 67 67 LEU N N 15 121.566 0.020 . 1 . . . . 1510 Leu N . 18094 1 578 . 1 1 68 68 HIS H H 1 8.912 0.020 . 1 . . . . 1511 His H . 18094 1 579 . 1 1 68 68 HIS HA H 1 3.646 0.005 . 1 . . . . 1511 His HA . 18094 1 580 . 1 1 68 68 HIS HB2 H 1 3.322 0.005 . 2 . . . . 1511 His HB2 . 18094 1 581 . 1 1 68 68 HIS HB3 H 1 3.029 0.006 . 2 . . . . 1511 His HB3 . 18094 1 582 . 1 1 68 68 HIS HD2 H 1 6.394 0.003 . 1 . . . . 1511 His HD2 . 18094 1 583 . 1 1 68 68 HIS HE1 H 1 7.579 0.000 . 1 . . . . 1511 His HE1 . 18094 1 584 . 1 1 68 68 HIS C C 13 176.509 0.000 . 1 . . . . 1511 His C . 18094 1 585 . 1 1 68 68 HIS CA C 13 62.167 0.115 . 1 . . . . 1511 His CA . 18094 1 586 . 1 1 68 68 HIS CB C 13 31.576 0.057 . 1 . . . . 1511 His CB . 18094 1 587 . 1 1 68 68 HIS CD2 C 13 116.853 0.100 . 1 . . . . 1511 His CD2 . 18094 1 588 . 1 1 68 68 HIS N N 15 119.689 0.021 . 1 . . . . 1511 His N . 18094 1 589 . 1 1 69 69 ARG H H 1 7.770 0.025 . 1 . . . . 1512 Arg H . 18094 1 590 . 1 1 69 69 ARG HA H 1 3.818 0.007 . 1 . . . . 1512 Arg HA . 18094 1 591 . 1 1 69 69 ARG HB2 H 1 2.008 0.004 . 1 . . . . 1512 Arg HB2 . 18094 1 592 . 1 1 69 69 ARG HB3 H 1 2.008 0.004 . 1 . . . . 1512 Arg HB3 . 18094 1 593 . 1 1 69 69 ARG HG2 H 1 1.749 0.006 . 2 . . . . 1512 Arg HG2 . 18094 1 594 . 1 1 69 69 ARG HG3 H 1 1.546 0.007 . 2 . . . . 1512 Arg HG3 . 18094 1 595 . 1 1 69 69 ARG HD2 H 1 3.259 0.001 . 2 . . . . 1512 Arg HD2 . 18094 1 596 . 1 1 69 69 ARG HD3 H 1 3.138 0.008 . 2 . . . . 1512 Arg HD3 . 18094 1 597 . 1 1 69 69 ARG HE H 1 6.845 0.000 . 1 . . . . 1512 Arg HE . 18094 1 598 . 1 1 69 69 ARG C C 13 179.593 0.000 . 1 . . . . 1512 Arg C . 18094 1 599 . 1 1 69 69 ARG CA C 13 59.499 0.101 . 1 . . . . 1512 Arg CA . 18094 1 600 . 1 1 69 69 ARG CB C 13 30.194 0.139 . 1 . . . . 1512 Arg CB . 18094 1 601 . 1 1 69 69 ARG CG C 13 27.338 0.000 . 1 . . . . 1512 Arg CG . 18094 1 602 . 1 1 69 69 ARG CD C 13 43.304 0.000 . 1 . . . . 1512 Arg CD . 18094 1 603 . 1 1 69 69 ARG N N 15 117.806 0.018 . 1 . . . . 1512 Arg N . 18094 1 604 . 1 1 69 69 ARG NE N 15 94.692 0.000 . 1 . . . . 1512 Arg NE . 18094 1 605 . 1 1 70 70 ARG H H 1 7.986 0.007 . 1 . . . . 1513 Arg H . 18094 1 606 . 1 1 70 70 ARG HA H 1 3.954 0.004 . 1 . . . . 1513 Arg HA . 18094 1 607 . 1 1 70 70 ARG HB2 H 1 1.896 0.008 . 1 . . . . 1513 Arg HB2 . 18094 1 608 . 1 1 70 70 ARG HB3 H 1 1.896 0.008 . 1 . . . . 1513 Arg HB3 . 18094 1 609 . 1 1 70 70 ARG HG2 H 1 1.632 0.006 . 1 . . . . 1513 Arg HG2 . 18094 1 610 . 1 1 70 70 ARG HG3 H 1 1.632 0.006 . 1 . . . . 1513 Arg HG3 . 18094 1 611 . 1 1 70 70 ARG HD2 H 1 3.217 0.004 . 2 . . . . 1513 Arg HD2 . 18094 1 612 . 1 1 70 70 ARG HD3 H 1 3.123 0.007 . 2 . . . . 1513 Arg HD3 . 18094 1 613 . 1 1 70 70 ARG HE H 1 7.439 0.008 . 1 . . . . 1513 Arg HE . 18094 1 614 . 1 1 70 70 ARG C C 13 179.716 0.000 . 1 . . . . 1513 Arg C . 18094 1 615 . 1 1 70 70 ARG CA C 13 59.072 0.142 . 1 . . . . 1513 Arg CA . 18094 1 616 . 1 1 70 70 ARG CB C 13 30.912 0.106 . 1 . . . . 1513 Arg CB . 18094 1 617 . 1 1 70 70 ARG CG C 13 27.742 0.059 . 1 . . . . 1513 Arg CG . 18094 1 618 . 1 1 70 70 ARG CD C 13 43.596 0.056 . 1 . . . . 1513 Arg CD . 18094 1 619 . 1 1 70 70 ARG CZ C 13 162.711 0.000 . 1 . . . . 1513 Arg CZ . 18094 1 620 . 1 1 70 70 ARG N N 15 117.968 0.032 . 1 . . . . 1513 Arg N . 18094 1 621 . 1 1 70 70 ARG NE N 15 84.358 0.022 . 1 . . . . 1513 Arg NE . 18094 1 622 . 1 1 71 71 LEU H H 1 8.811 0.005 . 1 . . . . 1514 Leu H . 18094 1 623 . 1 1 71 71 LEU HA H 1 3.987 0.005 . 1 . . . . 1514 Leu HA . 18094 1 624 . 1 1 71 71 LEU HB2 H 1 1.923 0.006 . 2 . . . . 1514 Leu HB2 . 18094 1 625 . 1 1 71 71 LEU HB3 H 1 1.245 0.006 . 2 . . . . 1514 Leu HB3 . 18094 1 626 . 1 1 71 71 LEU HG H 1 1.992 0.006 . 1 . . . . 1514 Leu HG . 18094 1 627 . 1 1 71 71 LEU HD11 H 1 1.036 0.006 . 2 . . . . 1514 Leu HD11 . 18094 1 628 . 1 1 71 71 LEU HD12 H 1 1.036 0.006 . 2 . . . . 1514 Leu HD12 . 18094 1 629 . 1 1 71 71 LEU HD13 H 1 1.036 0.006 . 2 . . . . 1514 Leu HD13 . 18094 1 630 . 1 1 71 71 LEU HD21 H 1 0.957 0.003 . 2 . . . . 1514 Leu HD21 . 18094 1 631 . 1 1 71 71 LEU HD22 H 1 0.957 0.003 . 2 . . . . 1514 Leu HD22 . 18094 1 632 . 1 1 71 71 LEU HD23 H 1 0.957 0.003 . 2 . . . . 1514 Leu HD23 . 18094 1 633 . 1 1 71 71 LEU C C 13 178.790 0.000 . 1 . . . . 1514 Leu C . 18094 1 634 . 1 1 71 71 LEU CA C 13 57.965 0.089 . 1 . . . . 1514 Leu CA . 18094 1 635 . 1 1 71 71 LEU CB C 13 42.367 0.112 . 1 . . . . 1514 Leu CB . 18094 1 636 . 1 1 71 71 LEU CG C 13 28.153 0.758 . 1 . . . . 1514 Leu CG . 18094 1 637 . 1 1 71 71 LEU CD1 C 13 24.783 0.042 . 1 . . . . 1514 Leu CD1 . 18094 1 638 . 1 1 71 71 LEU CD2 C 13 24.783 0.042 . 1 . . . . 1514 Leu CD2 . 18094 1 639 . 1 1 71 71 LEU N N 15 119.234 0.025 . 1 . . . . 1514 Leu N . 18094 1 640 . 1 1 72 72 MET H H 1 7.814 0.009 . 1 . . . . 1515 Met H . 18094 1 641 . 1 1 72 72 MET HA H 1 4.462 0.005 . 1 . . . . 1515 Met HA . 18094 1 642 . 1 1 72 72 MET HB2 H 1 2.134 0.049 . 2 . . . . 1515 Met HB2 . 18094 1 643 . 1 1 72 72 MET HB3 H 1 2.029 0.006 . 2 . . . . 1515 Met HB3 . 18094 1 644 . 1 1 72 72 MET HG2 H 1 2.275 0.006 . 1 . . . . 1515 Met HG2 . 18094 1 645 . 1 1 72 72 MET HG3 H 1 2.275 0.006 . 1 . . . . 1515 Met HG3 . 18094 1 646 . 1 1 72 72 MET HE1 H 1 2.070 0.032 . 1 . . . . 1515 Met HE1 . 18094 1 647 . 1 1 72 72 MET HE2 H 1 2.070 0.032 . 1 . . . . 1515 Met HE2 . 18094 1 648 . 1 1 72 72 MET HE3 H 1 2.070 0.032 . 1 . . . . 1515 Met HE3 . 18094 1 649 . 1 1 72 72 MET C C 13 178.092 0.000 . 1 . . . . 1515 Met C . 18094 1 650 . 1 1 72 72 MET CA C 13 56.137 0.079 . 1 . . . . 1515 Met CA . 18094 1 651 . 1 1 72 72 MET CB C 13 31.146 0.051 . 1 . . . . 1515 Met CB . 18094 1 652 . 1 1 72 72 MET CG C 13 31.886 0.041 . 1 . . . . 1515 Met CG . 18094 1 653 . 1 1 72 72 MET CE C 13 15.991 0.000 . 1 . . . . 1515 Met CE . 18094 1 654 . 1 1 72 72 MET N N 15 114.414 0.026 . 1 . . . . 1515 Met N . 18094 1 655 . 1 1 73 73 THR H H 1 7.298 0.004 . 1 . . . . 1516 Thr H . 18094 1 656 . 1 1 73 73 THR HA H 1 4.391 0.006 . 1 . . . . 1516 Thr HA . 18094 1 657 . 1 1 73 73 THR HB H 1 4.392 0.010 . 1 . . . . 1516 Thr HB . 18094 1 658 . 1 1 73 73 THR HG21 H 1 1.235 0.004 . 1 . . . . 1516 Thr HG21 . 18094 1 659 . 1 1 73 73 THR HG22 H 1 1.235 0.004 . 1 . . . . 1516 Thr HG22 . 18094 1 660 . 1 1 73 73 THR HG23 H 1 1.235 0.004 . 1 . . . . 1516 Thr HG23 . 18094 1 661 . 1 1 73 73 THR C C 13 175.040 0.000 . 1 . . . . 1516 Thr C . 18094 1 662 . 1 1 73 73 THR CA C 13 61.506 0.107 . 1 . . . . 1516 Thr CA . 18094 1 663 . 1 1 73 73 THR CB C 13 70.038 0.152 . 1 . . . . 1516 Thr CB . 18094 1 664 . 1 1 73 73 THR CG2 C 13 21.849 0.024 . 1 . . . . 1516 Thr CG2 . 18094 1 665 . 1 1 73 73 THR N N 15 107.705 0.021 . 1 . . . . 1516 Thr N . 18094 1 666 . 1 1 74 74 LEU H H 1 7.000 0.002 . 1 . . . . 1517 Leu H . 18094 1 667 . 1 1 74 74 LEU HA H 1 4.236 0.003 . 1 . . . . 1517 Leu HA . 18094 1 668 . 1 1 74 74 LEU HB2 H 1 1.798 0.011 . 2 . . . . 1517 Leu HB2 . 18094 1 669 . 1 1 74 74 LEU HB3 H 1 1.733 0.010 . 2 . . . . 1517 Leu HB3 . 18094 1 670 . 1 1 74 74 LEU HG H 1 1.605 0.004 . 1 . . . . 1517 Leu HG . 18094 1 671 . 1 1 74 74 LEU HD11 H 1 1.032 0.006 . 2 . . . . 1517 Leu HD11 . 18094 1 672 . 1 1 74 74 LEU HD12 H 1 1.032 0.006 . 2 . . . . 1517 Leu HD12 . 18094 1 673 . 1 1 74 74 LEU HD13 H 1 1.032 0.006 . 2 . . . . 1517 Leu HD13 . 18094 1 674 . 1 1 74 74 LEU HD21 H 1 0.855 0.003 . 2 . . . . 1517 Leu HD21 . 18094 1 675 . 1 1 74 74 LEU HD22 H 1 0.855 0.003 . 2 . . . . 1517 Leu HD22 . 18094 1 676 . 1 1 74 74 LEU HD23 H 1 0.855 0.003 . 2 . . . . 1517 Leu HD23 . 18094 1 677 . 1 1 74 74 LEU C C 13 177.685 0.000 . 1 . . . . 1517 Leu C . 18094 1 678 . 1 1 74 74 LEU CA C 13 56.287 0.056 . 1 . . . . 1517 Leu CA . 18094 1 679 . 1 1 74 74 LEU CB C 13 43.250 0.082 . 1 . . . . 1517 Leu CB . 18094 1 680 . 1 1 74 74 LEU CD1 C 13 26.219 0.014 . 1 . . . . 1517 Leu CD1 . 18094 1 681 . 1 1 74 74 LEU CD2 C 13 26.219 0.014 . 1 . . . . 1517 Leu CD2 . 18094 1 682 . 1 1 74 74 LEU N N 15 124.177 0.023 . 1 . . . . 1517 Leu N . 18094 1 683 . 1 1 75 75 ARG H H 1 9.079 0.003 . 1 . . . . 1518 Arg H . 18094 1 684 . 1 1 75 75 ARG HA H 1 4.523 0.010 . 1 . . . . 1518 Arg HA . 18094 1 685 . 1 1 75 75 ARG HB2 H 1 2.044 0.006 . 2 . . . . 1518 Arg HB2 . 18094 1 686 . 1 1 75 75 ARG HB3 H 1 1.638 0.007 . 2 . . . . 1518 Arg HB3 . 18094 1 687 . 1 1 75 75 ARG HD2 H 1 3.161 0.008 . 1 . . . . 1518 Arg HD2 . 18094 1 688 . 1 1 75 75 ARG HD3 H 1 3.161 0.008 . 1 . . . . 1518 Arg HD3 . 18094 1 689 . 1 1 75 75 ARG C C 13 175.306 0.000 . 1 . . . . 1518 Arg C . 18094 1 690 . 1 1 75 75 ARG CA C 13 54.512 0.040 . 1 . . . . 1518 Arg CA . 18094 1 691 . 1 1 75 75 ARG CB C 13 31.697 0.072 . 1 . . . . 1518 Arg CB . 18094 1 692 . 1 1 75 75 ARG CD C 13 42.903 0.033 . 1 . . . . 1518 Arg CD . 18094 1 693 . 1 1 75 75 ARG N N 15 123.011 0.016 . 1 . . . . 1518 Arg N . 18094 1 694 . 1 1 76 76 GLU H H 1 6.683 0.009 . 1 . . . . 1519 Glu H . 18094 1 695 . 1 1 76 76 GLU HA H 1 4.325 0.007 . 1 . . . . 1519 Glu HA . 18094 1 696 . 1 1 76 76 GLU HB2 H 1 2.208 0.003 . 2 . . . . 1519 Glu HB2 . 18094 1 697 . 1 1 76 76 GLU HB3 H 1 1.841 0.003 . 2 . . . . 1519 Glu HB3 . 18094 1 698 . 1 1 76 76 GLU HG2 H 1 2.420 0.004 . 1 . . . . 1519 Glu HG2 . 18094 1 699 . 1 1 76 76 GLU HG3 H 1 2.420 0.004 . 1 . . . . 1519 Glu HG3 . 18094 1 700 . 1 1 76 76 GLU C C 13 177.053 0.000 . 1 . . . . 1519 Glu C . 18094 1 701 . 1 1 76 76 GLU CA C 13 57.219 0.118 . 1 . . . . 1519 Glu CA . 18094 1 702 . 1 1 76 76 GLU CB C 13 30.098 0.095 . 1 . . . . 1519 Glu CB . 18094 1 703 . 1 1 76 76 GLU CG C 13 37.125 0.018 . 1 . . . . 1519 Glu CG . 18094 1 704 . 1 1 76 76 GLU N N 15 120.974 0.022 . 1 . . . . 1519 Glu N . 18094 1 705 . 1 1 77 77 ARG H H 1 8.726 0.003 . 1 . . . . 1520 Arg H . 18094 1 706 . 1 1 77 77 ARG HA H 1 3.748 0.004 . 1 . . . . 1520 Arg HA . 18094 1 707 . 1 1 77 77 ARG HB2 H 1 1.966 0.003 . 2 . . . . 1520 Arg HB2 . 18094 1 708 . 1 1 77 77 ARG HB3 H 1 1.750 0.010 . 2 . . . . 1520 Arg HB3 . 18094 1 709 . 1 1 77 77 ARG HD2 H 1 3.257 0.002 . 2 . . . . 1520 Arg HD2 . 18094 1 710 . 1 1 77 77 ARG HD3 H 1 3.166 0.013 . 2 . . . . 1520 Arg HD3 . 18094 1 711 . 1 1 77 77 ARG CA C 13 60.890 0.103 . 1 . . . . 1520 Arg CA . 18094 1 712 . 1 1 77 77 ARG CB C 13 30.640 0.055 . 1 . . . . 1520 Arg CB . 18094 1 713 . 1 1 77 77 ARG CD C 13 43.464 0.000 . 1 . . . . 1520 Arg CD . 18094 1 714 . 1 1 77 77 ARG N N 15 126.949 0.017 . 1 . . . . 1520 Arg N . 18094 1 715 . 1 1 78 78 HIS HA H 1 4.356 0.004 . 1 . . . . 1521 His HA . 18094 1 716 . 1 1 78 78 HIS HB2 H 1 3.332 0.004 . 2 . . . . 1521 His HB2 . 18094 1 717 . 1 1 78 78 HIS HB3 H 1 3.262 0.026 . 2 . . . . 1521 His HB3 . 18094 1 718 . 1 1 78 78 HIS HD2 H 1 7.100 0.004 . 1 . . . . 1521 His HD2 . 18094 1 719 . 1 1 78 78 HIS HE1 H 1 10.199 0.000 . 1 . . . . 1521 His HE1 . 18094 1 720 . 1 1 78 78 HIS C C 13 177.934 0.000 . 1 . . . . 1521 His C . 18094 1 721 . 1 1 78 78 HIS CA C 13 59.689 0.088 . 1 . . . . 1521 His CA . 18094 1 722 . 1 1 78 78 HIS CB C 13 28.616 0.049 . 1 . . . . 1521 His CB . 18094 1 723 . 1 1 78 78 HIS CD2 C 13 119.865 0.036 . 1 . . . . 1521 His CD2 . 18094 1 724 . 1 1 79 79 ILE H H 1 7.424 0.014 . 1 . . . . 1522 Ile H . 18094 1 725 . 1 1 79 79 ILE HA H 1 3.773 0.005 . 1 . . . . 1522 Ile HA . 18094 1 726 . 1 1 79 79 ILE HB H 1 1.737 0.003 . 1 . . . . 1522 Ile HB . 18094 1 727 . 1 1 79 79 ILE HG12 H 1 1.320 0.005 . 2 . . . . 1522 Ile HG12 . 18094 1 728 . 1 1 79 79 ILE HG13 H 1 1.015 0.006 . 2 . . . . 1522 Ile HG13 . 18094 1 729 . 1 1 79 79 ILE HG21 H 1 0.878 0.005 . 1 . . . . 1522 Ile HG21 . 18094 1 730 . 1 1 79 79 ILE HG22 H 1 0.878 0.005 . 1 . . . . 1522 Ile HG22 . 18094 1 731 . 1 1 79 79 ILE HG23 H 1 0.878 0.005 . 1 . . . . 1522 Ile HG23 . 18094 1 732 . 1 1 79 79 ILE HD11 H 1 0.834 0.003 . 1 . . . . 1522 Ile HD11 . 18094 1 733 . 1 1 79 79 ILE HD12 H 1 0.834 0.003 . 1 . . . . 1522 Ile HD12 . 18094 1 734 . 1 1 79 79 ILE HD13 H 1 0.834 0.003 . 1 . . . . 1522 Ile HD13 . 18094 1 735 . 1 1 79 79 ILE C C 13 178.017 0.000 . 1 . . . . 1522 Ile C . 18094 1 736 . 1 1 79 79 ILE CA C 13 63.523 0.127 . 1 . . . . 1522 Ile CA . 18094 1 737 . 1 1 79 79 ILE CB C 13 37.866 0.076 . 1 . . . . 1522 Ile CB . 18094 1 738 . 1 1 79 79 ILE CG1 C 13 28.676 0.071 . 1 . . . . 1522 Ile CG1 . 18094 1 739 . 1 1 79 79 ILE CG2 C 13 18.460 0.066 . 1 . . . . 1522 Ile CG2 . 18094 1 740 . 1 1 79 79 ILE N N 15 120.474 0.023 . 1 . . . . 1522 Ile N . 18094 1 741 . 1 1 80 80 LEU H H 1 7.934 0.005 . 1 . . . . 1523 Leu H . 18094 1 742 . 1 1 80 80 LEU HA H 1 3.807 0.010 . 1 . . . . 1523 Leu HA . 18094 1 743 . 1 1 80 80 LEU HB2 H 1 1.737 0.003 . 2 . . . . 1523 Leu HB2 . 18094 1 744 . 1 1 80 80 LEU HB3 H 1 1.016 0.006 . 2 . . . . 1523 Leu HB3 . 18094 1 745 . 1 1 80 80 LEU HG H 1 1.516 0.006 . 1 . . . . 1523 Leu HG . 18094 1 746 . 1 1 80 80 LEU HD11 H 1 0.698 0.005 . 2 . . . . 1523 Leu HD11 . 18094 1 747 . 1 1 80 80 LEU HD12 H 1 0.698 0.005 . 2 . . . . 1523 Leu HD12 . 18094 1 748 . 1 1 80 80 LEU HD13 H 1 0.698 0.005 . 2 . . . . 1523 Leu HD13 . 18094 1 749 . 1 1 80 80 LEU HD21 H 1 0.825 0.012 . 2 . . . . 1523 Leu HD21 . 18094 1 750 . 1 1 80 80 LEU HD22 H 1 0.825 0.012 . 2 . . . . 1523 Leu HD22 . 18094 1 751 . 1 1 80 80 LEU HD23 H 1 0.825 0.012 . 2 . . . . 1523 Leu HD23 . 18094 1 752 . 1 1 80 80 LEU C C 13 178.242 0.000 . 1 . . . . 1523 Leu C . 18094 1 753 . 1 1 80 80 LEU CA C 13 58.441 0.072 . 1 . . . . 1523 Leu CA . 18094 1 754 . 1 1 80 80 LEU CB C 13 42.031 0.084 . 1 . . . . 1523 Leu CB . 18094 1 755 . 1 1 80 80 LEU CG C 13 27.429 0.000 . 1 . . . . 1523 Leu CG . 18094 1 756 . 1 1 80 80 LEU CD1 C 13 23.328 0.024 . 1 . . . . 1523 Leu CD1 . 18094 1 757 . 1 1 80 80 LEU CD2 C 13 23.328 0.024 . 1 . . . . 1523 Leu CD2 . 18094 1 758 . 1 1 80 80 LEU N N 15 119.328 0.011 . 1 . . . . 1523 Leu N . 18094 1 759 . 1 1 81 81 GLN H H 1 7.706 0.008 . 1 . . . . 1524 Gln H . 18094 1 760 . 1 1 81 81 GLN HA H 1 3.607 0.004 . 1 . . . . 1524 Gln HA . 18094 1 761 . 1 1 81 81 GLN HB2 H 1 2.389 0.010 . 2 . . . . 1524 Gln HB2 . 18094 1 762 . 1 1 81 81 GLN HB3 H 1 1.958 0.006 . 2 . . . . 1524 Gln HB3 . 18094 1 763 . 1 1 81 81 GLN HG2 H 1 2.245 0.010 . 2 . . . . 1524 Gln HG2 . 18094 1 764 . 1 1 81 81 GLN HG3 H 1 2.104 0.007 . 2 . . . . 1524 Gln HG3 . 18094 1 765 . 1 1 81 81 GLN C C 13 177.664 0.000 . 1 . . . . 1524 Gln C . 18094 1 766 . 1 1 81 81 GLN CA C 13 58.364 0.125 . 1 . . . . 1524 Gln CA . 18094 1 767 . 1 1 81 81 GLN CB C 13 28.540 0.150 . 1 . . . . 1524 Gln CB . 18094 1 768 . 1 1 81 81 GLN CG C 13 34.216 0.010 . 1 . . . . 1524 Gln CG . 18094 1 769 . 1 1 81 81 GLN N N 15 116.499 0.023 . 1 . . . . 1524 Gln N . 18094 1 770 . 1 1 82 82 GLN H H 1 7.366 0.003 . 1 . . . . 1525 Gln H . 18094 1 771 . 1 1 82 82 GLN HA H 1 3.753 0.005 . 1 . . . . 1525 Gln HA . 18094 1 772 . 1 1 82 82 GLN HB2 H 1 1.845 0.011 . 2 . . . . 1525 Gln HB2 . 18094 1 773 . 1 1 82 82 GLN HB3 H 1 1.455 0.004 . 2 . . . . 1525 Gln HB3 . 18094 1 774 . 1 1 82 82 GLN HG2 H 1 2.072 0.008 . 2 . . . . 1525 Gln HG2 . 18094 1 775 . 1 1 82 82 GLN HG3 H 1 1.912 0.017 . 2 . . . . 1525 Gln HG3 . 18094 1 776 . 1 1 82 82 GLN C C 13 179.206 0.000 . 1 . . . . 1525 Gln C . 18094 1 777 . 1 1 82 82 GLN CA C 13 59.166 0.109 . 1 . . . . 1525 Gln CA . 18094 1 778 . 1 1 82 82 GLN CB C 13 28.529 0.181 . 1 . . . . 1525 Gln CB . 18094 1 779 . 1 1 82 82 GLN CG C 13 33.977 0.033 . 1 . . . . 1525 Gln CG . 18094 1 780 . 1 1 82 82 GLN N N 15 117.794 0.030 . 1 . . . . 1525 Gln N . 18094 1 781 . 1 1 83 83 ILE H H 1 8.055 0.008 . 1 . . . . 1526 Ile H . 18094 1 782 . 1 1 83 83 ILE HA H 1 3.391 0.004 . 1 . . . . 1526 Ile HA . 18094 1 783 . 1 1 83 83 ILE HB H 1 2.045 0.006 . 1 . . . . 1526 Ile HB . 18094 1 784 . 1 1 83 83 ILE HG12 H 1 1.796 0.010 . 2 . . . . 1526 Ile HG12 . 18094 1 785 . 1 1 83 83 ILE HG13 H 1 1.020 0.006 . 2 . . . . 1526 Ile HG13 . 18094 1 786 . 1 1 83 83 ILE HG21 H 1 0.782 0.003 . 1 . . . . 1526 Ile HG21 . 18094 1 787 . 1 1 83 83 ILE HG22 H 1 0.782 0.003 . 1 . . . . 1526 Ile HG22 . 18094 1 788 . 1 1 83 83 ILE HG23 H 1 0.782 0.003 . 1 . . . . 1526 Ile HG23 . 18094 1 789 . 1 1 83 83 ILE HD11 H 1 0.791 0.004 . 1 . . . . 1526 Ile HD11 . 18094 1 790 . 1 1 83 83 ILE HD12 H 1 0.791 0.004 . 1 . . . . 1526 Ile HD12 . 18094 1 791 . 1 1 83 83 ILE HD13 H 1 0.791 0.004 . 1 . . . . 1526 Ile HD13 . 18094 1 792 . 1 1 83 83 ILE C C 13 176.913 0.000 . 1 . . . . 1526 Ile C . 18094 1 793 . 1 1 83 83 ILE CA C 13 65.946 0.111 . 1 . . . . 1526 Ile CA . 18094 1 794 . 1 1 83 83 ILE CB C 13 37.761 0.097 . 1 . . . . 1526 Ile CB . 18094 1 795 . 1 1 83 83 ILE CG1 C 13 29.866 0.027 . 1 . . . . 1526 Ile CG1 . 18094 1 796 . 1 1 83 83 ILE CG2 C 13 16.830 0.076 . 1 . . . . 1526 Ile CG2 . 18094 1 797 . 1 1 83 83 ILE N N 15 120.404 0.015 . 1 . . . . 1526 Ile N . 18094 1 798 . 1 1 84 84 VAL H H 1 8.011 0.007 . 1 . . . . 1527 Val H . 18094 1 799 . 1 1 84 84 VAL HA H 1 2.804 0.010 . 1 . . . . 1527 Val HA . 18094 1 800 . 1 1 84 84 VAL HB H 1 1.598 0.006 . 1 . . . . 1527 Val HB . 18094 1 801 . 1 1 84 84 VAL HG11 H 1 -0.080 0.004 . 2 . . . . 1527 Val HG11 . 18094 1 802 . 1 1 84 84 VAL HG12 H 1 -0.080 0.004 . 2 . . . . 1527 Val HG12 . 18094 1 803 . 1 1 84 84 VAL HG13 H 1 -0.080 0.004 . 2 . . . . 1527 Val HG13 . 18094 1 804 . 1 1 84 84 VAL HG21 H 1 0.345 0.014 . 2 . . . . 1527 Val HG21 . 18094 1 805 . 1 1 84 84 VAL HG22 H 1 0.345 0.014 . 2 . . . . 1527 Val HG22 . 18094 1 806 . 1 1 84 84 VAL HG23 H 1 0.345 0.014 . 2 . . . . 1527 Val HG23 . 18094 1 807 . 1 1 84 84 VAL C C 13 177.127 0.000 . 1 . . . . 1527 Val C . 18094 1 808 . 1 1 84 84 VAL CA C 13 66.776 0.124 . 1 . . . . 1527 Val CA . 18094 1 809 . 1 1 84 84 VAL CB C 13 30.447 0.090 . 1 . . . . 1527 Val CB . 18094 1 810 . 1 1 84 84 VAL CG1 C 13 20.197 0.106 . 2 . . . . 1527 Val CG1 . 18094 1 811 . 1 1 84 84 VAL CG2 C 13 23.479 0.072 . 2 . . . . 1527 Val CG2 . 18094 1 812 . 1 1 84 84 VAL N N 15 120.403 0.022 . 1 . . . . 1527 Val N . 18094 1 813 . 1 1 85 85 ASN H H 1 8.380 0.008 . 1 . . . . 1528 Asn H . 18094 1 814 . 1 1 85 85 ASN HA H 1 4.019 0.012 . 1 . . . . 1528 Asn HA . 18094 1 815 . 1 1 85 85 ASN HB2 H 1 3.100 0.000 . 2 . . . . 1528 Asn HB2 . 18094 1 816 . 1 1 85 85 ASN HB3 H 1 2.885 0.000 . 2 . . . . 1528 Asn HB3 . 18094 1 817 . 1 1 85 85 ASN C C 13 178.066 0.000 . 1 . . . . 1528 Asn C . 18094 1 818 . 1 1 85 85 ASN CA C 13 55.615 0.145 . 1 . . . . 1528 Asn CA . 18094 1 819 . 1 1 85 85 ASN CB C 13 35.948 0.898 . 1 . . . . 1528 Asn CB . 18094 1 820 . 1 1 85 85 ASN N N 15 118.833 0.029 . 1 . . . . 1528 Asn N . 18094 1 821 . 1 1 86 86 LEU H H 1 7.515 0.003 . 1 . . . . 1529 Leu H . 18094 1 822 . 1 1 86 86 LEU HA H 1 4.142 0.021 . 1 . . . . 1529 Leu HA . 18094 1 823 . 1 1 86 86 LEU HB2 H 1 1.974 0.007 . 2 . . . . 1529 Leu HB2 . 18094 1 824 . 1 1 86 86 LEU HB3 H 1 1.817 0.005 . 2 . . . . 1529 Leu HB3 . 18094 1 825 . 1 1 86 86 LEU HG H 1 1.420 0.013 . 1 . . . . 1529 Leu HG . 18094 1 826 . 1 1 86 86 LEU HD11 H 1 0.940 0.007 . 2 . . . . 1529 Leu HD11 . 18094 1 827 . 1 1 86 86 LEU HD12 H 1 0.940 0.007 . 2 . . . . 1529 Leu HD12 . 18094 1 828 . 1 1 86 86 LEU HD13 H 1 0.940 0.007 . 2 . . . . 1529 Leu HD13 . 18094 1 829 . 1 1 86 86 LEU HD21 H 1 0.873 0.008 . 2 . . . . 1529 Leu HD21 . 18094 1 830 . 1 1 86 86 LEU HD22 H 1 0.873 0.008 . 2 . . . . 1529 Leu HD22 . 18094 1 831 . 1 1 86 86 LEU HD23 H 1 0.873 0.008 . 2 . . . . 1529 Leu HD23 . 18094 1 832 . 1 1 86 86 LEU C C 13 178.923 0.000 . 1 . . . . 1529 Leu C . 18094 1 833 . 1 1 86 86 LEU CA C 13 57.951 0.100 . 1 . . . . 1529 Leu CA . 18094 1 834 . 1 1 86 86 LEU CB C 13 42.156 0.085 . 1 . . . . 1529 Leu CB . 18094 1 835 . 1 1 86 86 LEU CG C 13 27.459 0.002 . 1 . . . . 1529 Leu CG . 18094 1 836 . 1 1 86 86 LEU CD1 C 13 26.892 0.072 . 1 . . . . 1529 Leu CD1 . 18094 1 837 . 1 1 86 86 LEU CD2 C 13 26.892 0.072 . 1 . . . . 1529 Leu CD2 . 18094 1 838 . 1 1 86 86 LEU N N 15 121.275 0.037 . 1 . . . . 1529 Leu N . 18094 1 839 . 1 1 87 87 ILE H H 1 8.365 0.004 . 1 . . . . 1530 Ile H . 18094 1 840 . 1 1 87 87 ILE HA H 1 3.628 0.008 . 1 . . . . 1530 Ile HA . 18094 1 841 . 1 1 87 87 ILE HB H 1 1.756 0.010 . 1 . . . . 1530 Ile HB . 18094 1 842 . 1 1 87 87 ILE HG12 H 1 1.476 0.009 . 2 . . . . 1530 Ile HG12 . 18094 1 843 . 1 1 87 87 ILE HG13 H 1 -0.349 0.004 . 2 . . . . 1530 Ile HG13 . 18094 1 844 . 1 1 87 87 ILE HG21 H 1 0.622 0.003 . 1 . . . . 1530 Ile HG21 . 18094 1 845 . 1 1 87 87 ILE HG22 H 1 0.622 0.003 . 1 . . . . 1530 Ile HG22 . 18094 1 846 . 1 1 87 87 ILE HG23 H 1 0.622 0.003 . 1 . . . . 1530 Ile HG23 . 18094 1 847 . 1 1 87 87 ILE HD11 H 1 0.221 0.002 . 1 . . . . 1530 Ile HD11 . 18094 1 848 . 1 1 87 87 ILE HD12 H 1 0.221 0.002 . 1 . . . . 1530 Ile HD12 . 18094 1 849 . 1 1 87 87 ILE HD13 H 1 0.221 0.002 . 1 . . . . 1530 Ile HD13 . 18094 1 850 . 1 1 87 87 ILE C C 13 180.385 0.000 . 1 . . . . 1530 Ile C . 18094 1 851 . 1 1 87 87 ILE CA C 13 61.283 0.119 . 1 . . . . 1530 Ile CA . 18094 1 852 . 1 1 87 87 ILE CB C 13 34.445 0.109 . 1 . . . . 1530 Ile CB . 18094 1 853 . 1 1 87 87 ILE CG1 C 13 25.507 0.075 . 1 . . . . 1530 Ile CG1 . 18094 1 854 . 1 1 87 87 ILE CG2 C 13 18.633 0.062 . 1 . . . . 1530 Ile CG2 . 18094 1 855 . 1 1 87 87 ILE N N 15 118.050 0.020 . 1 . . . . 1530 Ile N . 18094 1 856 . 1 1 88 88 GLU H H 1 9.263 0.005 . 1 . . . . 1531 Glu H . 18094 1 857 . 1 1 88 88 GLU HA H 1 3.958 0.010 . 1 . . . . 1531 Glu HA . 18094 1 858 . 1 1 88 88 GLU HB2 H 1 2.093 0.005 . 2 . . . . 1531 Glu HB2 . 18094 1 859 . 1 1 88 88 GLU HB3 H 1 1.630 0.007 . 2 . . . . 1531 Glu HB3 . 18094 1 860 . 1 1 88 88 GLU HG2 H 1 2.131 0.022 . 1 . . . . 1531 Glu HG2 . 18094 1 861 . 1 1 88 88 GLU HG3 H 1 2.131 0.022 . 1 . . . . 1531 Glu HG3 . 18094 1 862 . 1 1 88 88 GLU C C 13 178.816 0.000 . 1 . . . . 1531 Glu C . 18094 1 863 . 1 1 88 88 GLU CA C 13 59.126 0.173 . 1 . . . . 1531 Glu CA . 18094 1 864 . 1 1 88 88 GLU CB C 13 29.044 0.108 . 1 . . . . 1531 Glu CB . 18094 1 865 . 1 1 88 88 GLU CG C 13 35.826 0.016 . 1 . . . . 1531 Glu CG . 18094 1 866 . 1 1 88 88 GLU N N 15 124.263 0.022 . 1 . . . . 1531 Glu N . 18094 1 867 . 1 1 89 89 GLU H H 1 7.098 0.012 . 1 . . . . 1532 Glu H . 18094 1 868 . 1 1 89 89 GLU HA H 1 4.064 0.002 . 1 . . . . 1532 Glu HA . 18094 1 869 . 1 1 89 89 GLU HB2 H 1 2.178 0.004 . 1 . . . . 1532 Glu HB2 . 18094 1 870 . 1 1 89 89 GLU HB3 H 1 2.178 0.004 . 1 . . . . 1532 Glu HB3 . 18094 1 871 . 1 1 89 89 GLU HG2 H 1 2.508 0.004 . 2 . . . . 1532 Glu HG2 . 18094 1 872 . 1 1 89 89 GLU HG3 H 1 2.282 0.003 . 2 . . . . 1532 Glu HG3 . 18094 1 873 . 1 1 89 89 GLU C C 13 178.066 0.000 . 1 . . . . 1532 Glu C . 18094 1 874 . 1 1 89 89 GLU CA C 13 59.056 0.146 . 1 . . . . 1532 Glu CA . 18094 1 875 . 1 1 89 89 GLU CB C 13 29.835 0.075 . 1 . . . . 1532 Glu CB . 18094 1 876 . 1 1 89 89 GLU CG C 13 36.378 0.034 . 1 . . . . 1532 Glu CG . 18094 1 877 . 1 1 89 89 GLU N N 15 116.673 0.015 . 1 . . . . 1532 Glu N . 18094 1 878 . 1 1 90 90 THR H H 1 7.644 0.005 . 1 . . . . 1533 Thr H . 18094 1 879 . 1 1 90 90 THR HA H 1 4.315 0.008 . 1 . . . . 1533 Thr HA . 18094 1 880 . 1 1 90 90 THR HB H 1 4.349 0.006 . 1 . . . . 1533 Thr HB . 18094 1 881 . 1 1 90 90 THR HG21 H 1 1.488 0.005 . 1 . . . . 1533 Thr HG21 . 18094 1 882 . 1 1 90 90 THR HG22 H 1 1.488 0.005 . 1 . . . . 1533 Thr HG22 . 18094 1 883 . 1 1 90 90 THR HG23 H 1 1.488 0.005 . 1 . . . . 1533 Thr HG23 . 18094 1 884 . 1 1 90 90 THR C C 13 176.800 0.000 . 1 . . . . 1533 Thr C . 18094 1 885 . 1 1 90 90 THR CA C 13 63.245 0.126 . 1 . . . . 1533 Thr CA . 18094 1 886 . 1 1 90 90 THR CB C 13 71.512 0.121 . 1 . . . . 1533 Thr CB . 18094 1 887 . 1 1 90 90 THR CG2 C 13 22.380 0.014 . 1 . . . . 1533 Thr CG2 . 18094 1 888 . 1 1 90 90 THR N N 15 107.339 0.023 . 1 . . . . 1533 Thr N . 18094 1 889 . 1 1 91 91 GLY H H 1 7.635 0.012 . 1 . . . . 1534 Gly H . 18094 1 890 . 1 1 91 91 GLY HA2 H 1 4.225 0.014 . 1 . . . . 1534 Gly HA2 . 18094 1 891 . 1 1 91 91 GLY HA3 H 1 4.225 0.014 . 1 . . . . 1534 Gly HA3 . 18094 1 892 . 1 1 91 91 GLY C C 13 174.460 0.000 . 1 . . . . 1534 Gly C . 18094 1 893 . 1 1 91 91 GLY CA C 13 45.692 0.037 . 1 . . . . 1534 Gly CA . 18094 1 894 . 1 1 91 91 GLY N N 15 106.440 0.056 . 1 . . . . 1534 Gly N . 18094 1 895 . 1 1 92 92 HIS H H 1 8.382 0.013 . 1 . . . . 1535 His H . 18094 1 896 . 1 1 92 92 HIS HA H 1 4.902 0.002 . 1 . . . . 1535 His HA . 18094 1 897 . 1 1 92 92 HIS HB2 H 1 3.157 0.011 . 1 . . . . 1535 His HB2 . 18094 1 898 . 1 1 92 92 HIS HB3 H 1 3.157 0.011 . 1 . . . . 1535 His HB3 . 18094 1 899 . 1 1 92 92 HIS HD2 H 1 7.165 0.008 . 1 . . . . 1535 His HD2 . 18094 1 900 . 1 1 92 92 HIS C C 13 173.667 0.000 . 1 . . . . 1535 His C . 18094 1 901 . 1 1 92 92 HIS CA C 13 53.965 0.067 . 1 . . . . 1535 His CA . 18094 1 902 . 1 1 92 92 HIS CB C 13 27.357 0.049 . 1 . . . . 1535 His CB . 18094 1 903 . 1 1 92 92 HIS CD2 C 13 120.226 0.040 . 1 . . . . 1535 His CD2 . 18094 1 904 . 1 1 92 92 HIS N N 15 121.010 0.030 . 1 . . . . 1535 His N . 18094 1 905 . 1 1 93 93 PHE H H 1 7.082 0.006 . 1 . . . . 1536 Phe H . 18094 1 906 . 1 1 93 93 PHE HA H 1 5.251 0.008 . 1 . . . . 1536 Phe HA . 18094 1 907 . 1 1 93 93 PHE HB2 H 1 2.609 0.011 . 2 . . . . 1536 Phe HB2 . 18094 1 908 . 1 1 93 93 PHE HB3 H 1 2.108 0.013 . 2 . . . . 1536 Phe HB3 . 18094 1 909 . 1 1 93 93 PHE HD1 H 1 6.543 0.005 . 3 . . . . 1536 Phe HD1 . 18094 1 910 . 1 1 93 93 PHE HD2 H 1 6.543 0.005 . 3 . . . . 1536 Phe HD2 . 18094 1 911 . 1 1 93 93 PHE HE1 H 1 6.418 0.012 . 3 . . . . 1536 Phe HE1 . 18094 1 912 . 1 1 93 93 PHE HE2 H 1 6.418 0.012 . 3 . . . . 1536 Phe HE2 . 18094 1 913 . 1 1 93 93 PHE HZ H 1 6.185 0.023 . 1 . . . . 1536 Phe HZ . 18094 1 914 . 1 1 93 93 PHE C C 13 173.564 0.000 . 1 . . . . 1536 Phe C . 18094 1 915 . 1 1 93 93 PHE CA C 13 55.687 0.099 . 1 . . . . 1536 Phe CA . 18094 1 916 . 1 1 93 93 PHE CB C 13 41.944 0.237 . 1 . . . . 1536 Phe CB . 18094 1 917 . 1 1 93 93 PHE CZ C 13 129.398 0.109 . 1 . . . . 1536 Phe CZ . 18094 1 918 . 1 1 93 93 PHE N N 15 115.458 0.027 . 1 . . . . 1536 Phe N . 18094 1 919 . 1 1 94 94 HIS H H 1 8.962 0.005 . 1 . . . . 1537 His H . 18094 1 920 . 1 1 94 94 HIS HA H 1 4.598 0.010 . 1 . . . . 1537 His HA . 18094 1 921 . 1 1 94 94 HIS HB2 H 1 2.966 0.002 . 2 . . . . 1537 His HB2 . 18094 1 922 . 1 1 94 94 HIS HB3 H 1 2.962 0.012 . 2 . . . . 1537 His HB3 . 18094 1 923 . 1 1 94 94 HIS HD2 H 1 6.950 0.001 . 1 . . . . 1537 His HD2 . 18094 1 924 . 1 1 94 94 HIS C C 13 173.122 0.000 . 1 . . . . 1537 His C . 18094 1 925 . 1 1 94 94 HIS CA C 13 54.948 0.091 . 1 . . . . 1537 His CA . 18094 1 926 . 1 1 94 94 HIS CB C 13 32.657 0.074 . 1 . . . . 1537 His CB . 18094 1 927 . 1 1 94 94 HIS CD2 C 13 120.045 0.055 . 1 . . . . 1537 His CD2 . 18094 1 928 . 1 1 94 94 HIS N N 15 116.652 0.018 . 1 . . . . 1537 His N . 18094 1 929 . 1 1 95 95 ILE H H 1 8.635 0.030 . 1 . . . . 1538 Ile H . 18094 1 930 . 1 1 95 95 ILE HA H 1 4.891 0.004 . 1 . . . . 1538 Ile HA . 18094 1 931 . 1 1 95 95 ILE HB H 1 1.867 0.004 . 1 . . . . 1538 Ile HB . 18094 1 932 . 1 1 95 95 ILE HG12 H 1 1.730 0.017 . 2 . . . . 1538 Ile HG12 . 18094 1 933 . 1 1 95 95 ILE HG13 H 1 1.323 0.003 . 2 . . . . 1538 Ile HG13 . 18094 1 934 . 1 1 95 95 ILE HG21 H 1 1.142 0.004 . 1 . . . . 1538 Ile HG21 . 18094 1 935 . 1 1 95 95 ILE HG22 H 1 1.142 0.004 . 1 . . . . 1538 Ile HG22 . 18094 1 936 . 1 1 95 95 ILE HG23 H 1 1.142 0.004 . 1 . . . . 1538 Ile HG23 . 18094 1 937 . 1 1 95 95 ILE HD11 H 1 1.057 0.020 . 1 . . . . 1538 Ile HD11 . 18094 1 938 . 1 1 95 95 ILE HD12 H 1 1.057 0.020 . 1 . . . . 1538 Ile HD12 . 18094 1 939 . 1 1 95 95 ILE HD13 H 1 1.057 0.020 . 1 . . . . 1538 Ile HD13 . 18094 1 940 . 1 1 95 95 ILE C C 13 176.792 0.000 . 1 . . . . 1538 Ile C . 18094 1 941 . 1 1 95 95 ILE CA C 13 60.095 0.200 . 1 . . . . 1538 Ile CA . 18094 1 942 . 1 1 95 95 ILE CB C 13 39.358 0.095 . 1 . . . . 1538 Ile CB . 18094 1 943 . 1 1 95 95 ILE CG1 C 13 28.677 0.074 . 1 . . . . 1538 Ile CG1 . 18094 1 944 . 1 1 95 95 ILE CG2 C 13 18.366 0.072 . 1 . . . . 1538 Ile CG2 . 18094 1 945 . 1 1 95 95 ILE N N 15 123.784 0.023 . 1 . . . . 1538 Ile N . 18094 1 946 . 1 1 96 96 THR H H 1 9.211 0.004 . 1 . . . . 1539 Thr H . 18094 1 947 . 1 1 96 96 THR HA H 1 4.872 0.012 . 1 . . . . 1539 Thr HA . 18094 1 948 . 1 1 96 96 THR HB H 1 4.716 0.012 . 1 . . . . 1539 Thr HB . 18094 1 949 . 1 1 96 96 THR HG21 H 1 1.131 0.007 . 1 . . . . 1539 Thr HG21 . 18094 1 950 . 1 1 96 96 THR HG22 H 1 1.131 0.007 . 1 . . . . 1539 Thr HG22 . 18094 1 951 . 1 1 96 96 THR HG23 H 1 1.131 0.007 . 1 . . . . 1539 Thr HG23 . 18094 1 952 . 1 1 96 96 THR C C 13 174.348 0.000 . 1 . . . . 1539 Thr C . 18094 1 953 . 1 1 96 96 THR CA C 13 60.388 0.050 . 1 . . . . 1539 Thr CA . 18094 1 954 . 1 1 96 96 THR CB C 13 70.556 0.185 . 1 . . . . 1539 Thr CB . 18094 1 955 . 1 1 96 96 THR N N 15 120.094 0.016 . 1 . . . . 1539 Thr N . 18094 1 956 . 1 1 97 97 ASN H H 1 8.502 0.003 . 1 . . . . 1540 Asn H . 18094 1 957 . 1 1 97 97 ASN HA H 1 4.496 0.004 . 1 . . . . 1540 Asn HA . 18094 1 958 . 1 1 97 97 ASN HB2 H 1 2.891 0.009 . 1 . . . . 1540 Asn HB2 . 18094 1 959 . 1 1 97 97 ASN HB3 H 1 2.891 0.009 . 1 . . . . 1540 Asn HB3 . 18094 1 960 . 1 1 97 97 ASN C C 13 176.862 0.000 . 1 . . . . 1540 Asn C . 18094 1 961 . 1 1 97 97 ASN CA C 13 56.079 0.103 . 1 . . . . 1540 Asn CA . 18094 1 962 . 1 1 97 97 ASN CB C 13 38.358 0.141 . 1 . . . . 1540 Asn CB . 18094 1 963 . 1 1 97 97 ASN N N 15 113.945 0.024 . 1 . . . . 1540 Asn N . 18094 1 964 . 1 1 98 98 THR H H 1 7.867 0.004 . 1 . . . . 1541 Thr H . 18094 1 965 . 1 1 98 98 THR HA H 1 4.622 0.008 . 1 . . . . 1541 Thr HA . 18094 1 966 . 1 1 98 98 THR HB H 1 4.343 0.003 . 1 . . . . 1541 Thr HB . 18094 1 967 . 1 1 98 98 THR HG21 H 1 1.120 0.003 . 1 . . . . 1541 Thr HG21 . 18094 1 968 . 1 1 98 98 THR HG22 H 1 1.120 0.003 . 1 . . . . 1541 Thr HG22 . 18094 1 969 . 1 1 98 98 THR HG23 H 1 1.120 0.003 . 1 . . . . 1541 Thr HG23 . 18094 1 970 . 1 1 98 98 THR C C 13 176.178 0.000 . 1 . . . . 1541 Thr C . 18094 1 971 . 1 1 98 98 THR CA C 13 61.812 0.091 . 1 . . . . 1541 Thr CA . 18094 1 972 . 1 1 98 98 THR CB C 13 71.804 0.146 . 1 . . . . 1541 Thr CB . 18094 1 973 . 1 1 98 98 THR CG2 C 13 22.559 0.025 . 1 . . . . 1541 Thr CG2 . 18094 1 974 . 1 1 98 98 THR N N 15 103.139 0.046 . 1 . . . . 1541 Thr N . 18094 1 975 . 1 1 99 99 THR H H 1 8.106 0.010 . 1 . . . . 1542 Thr H . 18094 1 976 . 1 1 99 99 THR HA H 1 5.242 0.007 . 1 . . . . 1542 Thr HA . 18094 1 977 . 1 1 99 99 THR HB H 1 3.958 0.002 . 1 . . . . 1542 Thr HB . 18094 1 978 . 1 1 99 99 THR HG21 H 1 0.969 0.004 . 1 . . . . 1542 Thr HG21 . 18094 1 979 . 1 1 99 99 THR HG22 H 1 0.969 0.004 . 1 . . . . 1542 Thr HG22 . 18094 1 980 . 1 1 99 99 THR HG23 H 1 0.969 0.004 . 1 . . . . 1542 Thr HG23 . 18094 1 981 . 1 1 99 99 THR C C 13 171.830 0.000 . 1 . . . . 1542 Thr C . 18094 1 982 . 1 1 99 99 THR CA C 13 61.139 0.133 . 1 . . . . 1542 Thr CA . 18094 1 983 . 1 1 99 99 THR CB C 13 72.701 0.150 . 1 . . . . 1542 Thr CB . 18094 1 984 . 1 1 99 99 THR CG2 C 13 22.698 0.077 . 1 . . . . 1542 Thr CG2 . 18094 1 985 . 1 1 99 99 THR N N 15 115.255 0.022 . 1 . . . . 1542 Thr N . 18094 1 986 . 1 1 100 100 PHE H H 1 9.310 0.005 . 1 . . . . 1543 Phe H . 18094 1 987 . 1 1 100 100 PHE HA H 1 4.742 0.012 . 1 . . . . 1543 Phe HA . 18094 1 988 . 1 1 100 100 PHE HB2 H 1 3.148 0.004 . 2 . . . . 1543 Phe HB2 . 18094 1 989 . 1 1 100 100 PHE HB3 H 1 2.641 0.004 . 2 . . . . 1543 Phe HB3 . 18094 1 990 . 1 1 100 100 PHE HD1 H 1 7.039 0.008 . 3 . . . . 1543 Phe HD1 . 18094 1 991 . 1 1 100 100 PHE HD2 H 1 7.039 0.008 . 3 . . . . 1543 Phe HD2 . 18094 1 992 . 1 1 100 100 PHE HE1 H 1 6.952 0.005 . 3 . . . . 1543 Phe HE1 . 18094 1 993 . 1 1 100 100 PHE HE2 H 1 6.952 0.005 . 3 . . . . 1543 Phe HE2 . 18094 1 994 . 1 1 100 100 PHE C C 13 174.024 0.000 . 1 . . . . 1543 Phe C . 18094 1 995 . 1 1 100 100 PHE CA C 13 57.685 0.020 . 1 . . . . 1543 Phe CA . 18094 1 996 . 1 1 100 100 PHE CB C 13 41.635 0.104 . 1 . . . . 1543 Phe CB . 18094 1 997 . 1 1 100 100 PHE N N 15 122.413 0.020 . 1 . . . . 1543 Phe N . 18094 1 998 . 1 1 101 101 ASP H H 1 8.597 0.003 . 1 . . . . 1544 Asp H . 18094 1 999 . 1 1 101 101 ASP HA H 1 6.055 0.006 . 1 . . . . 1544 Asp HA . 18094 1 1000 . 1 1 101 101 ASP HB2 H 1 2.376 0.008 . 2 . . . . 1544 Asp HB2 . 18094 1 1001 . 1 1 101 101 ASP HB3 H 1 2.329 0.013 . 2 . . . . 1544 Asp HB3 . 18094 1 1002 . 1 1 101 101 ASP C C 13 176.611 0.000 . 1 . . . . 1544 Asp C . 18094 1 1003 . 1 1 101 101 ASP CA C 13 52.634 0.073 . 1 . . . . 1544 Asp CA . 18094 1 1004 . 1 1 101 101 ASP CB C 13 41.889 0.112 . 1 . . . . 1544 Asp CB . 18094 1 1005 . 1 1 101 101 ASP N N 15 127.805 0.023 . 1 . . . . 1544 Asp N . 18094 1 1006 . 1 1 102 102 PHE H H 1 8.579 0.004 . 1 . . . . 1545 Phe H . 18094 1 1007 . 1 1 102 102 PHE HA H 1 4.815 0.005 . 1 . . . . 1545 Phe HA . 18094 1 1008 . 1 1 102 102 PHE HB2 H 1 3.250 0.009 . 2 . . . . 1545 Phe HB2 . 18094 1 1009 . 1 1 102 102 PHE HB3 H 1 2.969 0.011 . 2 . . . . 1545 Phe HB3 . 18094 1 1010 . 1 1 102 102 PHE HD1 H 1 6.975 0.006 . 3 . . . . 1545 Phe HD1 . 18094 1 1011 . 1 1 102 102 PHE HD2 H 1 6.975 0.006 . 3 . . . . 1545 Phe HD2 . 18094 1 1012 . 1 1 102 102 PHE HE1 H 1 7.087 0.006 . 3 . . . . 1545 Phe HE1 . 18094 1 1013 . 1 1 102 102 PHE HE2 H 1 7.087 0.006 . 3 . . . . 1545 Phe HE2 . 18094 1 1014 . 1 1 102 102 PHE C C 13 172.562 0.000 . 1 . . . . 1545 Phe C . 18094 1 1015 . 1 1 102 102 PHE CA C 13 56.480 0.061 . 1 . . . . 1545 Phe CA . 18094 1 1016 . 1 1 102 102 PHE CB C 13 41.862 0.061 . 1 . . . . 1545 Phe CB . 18094 1 1017 . 1 1 102 102 PHE N N 15 114.572 0.028 . 1 . . . . 1545 Phe N . 18094 1 1018 . 1 1 103 103 ASP H H 1 9.166 0.010 . 1 . . . . 1546 Asp H . 18094 1 1019 . 1 1 103 103 ASP HA H 1 5.005 0.006 . 1 . . . . 1546 Asp HA . 18094 1 1020 . 1 1 103 103 ASP HB2 H 1 2.896 0.010 . 2 . . . . 1546 Asp HB2 . 18094 1 1021 . 1 1 103 103 ASP HB3 H 1 2.511 0.008 . 2 . . . . 1546 Asp HB3 . 18094 1 1022 . 1 1 103 103 ASP C C 13 179.310 0.000 . 1 . . . . 1546 Asp C . 18094 1 1023 . 1 1 103 103 ASP CA C 13 52.028 0.141 . 1 . . . . 1546 Asp CA . 18094 1 1024 . 1 1 103 103 ASP CB C 13 42.857 0.099 . 1 . . . . 1546 Asp CB . 18094 1 1025 . 1 1 103 103 ASP N N 15 121.968 0.021 . 1 . . . . 1546 Asp N . 18094 1 1026 . 1 1 104 104 LEU H H 1 8.886 0.007 . 1 . . . . 1547 Leu H . 18094 1 1027 . 1 1 104 104 LEU HA H 1 4.078 0.009 . 1 . . . . 1547 Leu HA . 18094 1 1028 . 1 1 104 104 LEU HB2 H 1 1.961 0.012 . 2 . . . . 1547 Leu HB2 . 18094 1 1029 . 1 1 104 104 LEU HB3 H 1 1.623 0.006 . 2 . . . . 1547 Leu HB3 . 18094 1 1030 . 1 1 104 104 LEU HG H 1 1.012 0.000 . 1 . . . . 1547 Leu HG . 18094 1 1031 . 1 1 104 104 LEU HD11 H 1 1.026 0.003 . 2 . . . . 1547 Leu HD11 . 18094 1 1032 . 1 1 104 104 LEU HD12 H 1 1.026 0.003 . 2 . . . . 1547 Leu HD12 . 18094 1 1033 . 1 1 104 104 LEU HD13 H 1 1.026 0.003 . 2 . . . . 1547 Leu HD13 . 18094 1 1034 . 1 1 104 104 LEU HD21 H 1 0.996 0.007 . 2 . . . . 1547 Leu HD21 . 18094 1 1035 . 1 1 104 104 LEU HD22 H 1 0.996 0.007 . 2 . . . . 1547 Leu HD22 . 18094 1 1036 . 1 1 104 104 LEU HD23 H 1 0.996 0.007 . 2 . . . . 1547 Leu HD23 . 18094 1 1037 . 1 1 104 104 LEU C C 13 178.734 0.000 . 1 . . . . 1547 Leu C . 18094 1 1038 . 1 1 104 104 LEU CA C 13 58.394 0.048 . 1 . . . . 1547 Leu CA . 18094 1 1039 . 1 1 104 104 LEU CB C 13 43.337 0.102 . 1 . . . . 1547 Leu CB . 18094 1 1040 . 1 1 104 104 LEU CD1 C 13 24.442 0.042 . 1 . . . . 1547 Leu CD1 . 18094 1 1041 . 1 1 104 104 LEU CD2 C 13 24.442 0.042 . 1 . . . . 1547 Leu CD2 . 18094 1 1042 . 1 1 104 104 LEU N N 15 126.902 0.023 . 1 . . . . 1547 Leu N . 18094 1 1043 . 1 1 105 105 CYS H H 1 8.646 0.006 . 1 . . . . 1548 Cys H . 18094 1 1044 . 1 1 105 105 CYS HA H 1 3.992 0.011 . 1 . . . . 1548 Cys HA . 18094 1 1045 . 1 1 105 105 CYS HB2 H 1 3.062 0.031 . 2 . . . . 1548 Cys HB2 . 18094 1 1046 . 1 1 105 105 CYS HB3 H 1 2.937 0.034 . 2 . . . . 1548 Cys HB3 . 18094 1 1047 . 1 1 105 105 CYS C C 13 175.341 0.000 . 1 . . . . 1548 Cys C . 18094 1 1048 . 1 1 105 105 CYS CA C 13 61.444 0.020 . 1 . . . . 1548 Cys CA . 18094 1 1049 . 1 1 105 105 CYS CB C 13 27.363 0.109 . 1 . . . . 1548 Cys CB . 18094 1 1050 . 1 1 105 105 CYS N N 15 113.832 0.024 . 1 . . . . 1548 Cys N . 18094 1 1051 . 1 1 106 106 SER H H 1 7.670 0.008 . 1 . . . . 1549 Ser H . 18094 1 1052 . 1 1 106 106 SER HA H 1 4.435 0.007 . 1 . . . . 1549 Ser HA . 18094 1 1053 . 1 1 106 106 SER HB2 H 1 3.903 0.005 . 2 . . . . 1549 Ser HB2 . 18094 1 1054 . 1 1 106 106 SER HB3 H 1 3.748 0.009 . 2 . . . . 1549 Ser HB3 . 18094 1 1055 . 1 1 106 106 SER C C 13 174.273 0.000 . 1 . . . . 1549 Ser C . 18094 1 1056 . 1 1 106 106 SER CA C 13 58.652 0.002 . 1 . . . . 1549 Ser CA . 18094 1 1057 . 1 1 106 106 SER CB C 13 64.736 0.082 . 1 . . . . 1549 Ser CB . 18094 1 1058 . 1 1 106 106 SER N N 15 113.104 0.031 . 1 . . . . 1549 Ser N . 18094 1 1059 . 1 1 107 107 LEU H H 1 6.748 0.004 . 1 . . . . 1550 Leu H . 18094 1 1060 . 1 1 107 107 LEU HA H 1 4.478 0.006 . 1 . . . . 1550 Leu HA . 18094 1 1061 . 1 1 107 107 LEU HB2 H 1 1.438 0.011 . 2 . . . . 1550 Leu HB2 . 18094 1 1062 . 1 1 107 107 LEU HB3 H 1 1.871 0.004 . 2 . . . . 1550 Leu HB3 . 18094 1 1063 . 1 1 107 107 LEU HG H 1 2.185 0.006 . 1 . . . . 1550 Leu HG . 18094 1 1064 . 1 1 107 107 LEU HD11 H 1 0.991 0.006 . 2 . . . . 1550 Leu HD11 . 18094 1 1065 . 1 1 107 107 LEU HD12 H 1 0.991 0.006 . 2 . . . . 1550 Leu HD12 . 18094 1 1066 . 1 1 107 107 LEU HD13 H 1 0.991 0.006 . 2 . . . . 1550 Leu HD13 . 18094 1 1067 . 1 1 107 107 LEU HD21 H 1 0.979 0.006 . 2 . . . . 1550 Leu HD21 . 18094 1 1068 . 1 1 107 107 LEU HD22 H 1 0.979 0.006 . 2 . . . . 1550 Leu HD22 . 18094 1 1069 . 1 1 107 107 LEU HD23 H 1 0.979 0.006 . 2 . . . . 1550 Leu HD23 . 18094 1 1070 . 1 1 107 107 LEU C C 13 177.072 0.000 . 1 . . . . 1550 Leu C . 18094 1 1071 . 1 1 107 107 LEU CA C 13 53.555 0.129 . 1 . . . . 1550 Leu CA . 18094 1 1072 . 1 1 107 107 LEU CB C 13 43.715 0.065 . 1 . . . . 1550 Leu CB . 18094 1 1073 . 1 1 107 107 LEU CG C 13 26.533 0.113 . 1 . . . . 1550 Leu CG . 18094 1 1074 . 1 1 107 107 LEU CD1 C 13 22.308 0.073 . 1 . . . . 1550 Leu CD1 . 18094 1 1075 . 1 1 107 107 LEU CD2 C 13 22.308 0.073 . 1 . . . . 1550 Leu CD2 . 18094 1 1076 . 1 1 107 107 LEU N N 15 118.485 0.022 . 1 . . . . 1550 Leu N . 18094 1 1077 . 1 1 108 108 ASP H H 1 8.989 0.019 . 1 . . . . 1551 Asp H . 18094 1 1078 . 1 1 108 108 ASP HA H 1 4.617 0.007 . 1 . . . . 1551 Asp HA . 18094 1 1079 . 1 1 108 108 ASP HB2 H 1 2.983 0.007 . 2 . . . . 1551 Asp HB2 . 18094 1 1080 . 1 1 108 108 ASP HB3 H 1 2.784 0.009 . 2 . . . . 1551 Asp HB3 . 18094 1 1081 . 1 1 108 108 ASP C C 13 176.711 0.000 . 1 . . . . 1551 Asp C . 18094 1 1082 . 1 1 108 108 ASP CA C 13 53.361 0.164 . 1 . . . . 1551 Asp CA . 18094 1 1083 . 1 1 108 108 ASP CB C 13 42.094 0.095 . 1 . . . . 1551 Asp CB . 18094 1 1084 . 1 1 108 108 ASP N N 15 121.483 0.019 . 1 . . . . 1551 Asp N . 18094 1 1085 . 1 1 109 109 LYS H H 1 8.604 0.004 . 1 . . . . 1552 Lys H . 18094 1 1086 . 1 1 109 109 LYS HA H 1 4.107 0.006 . 1 . . . . 1552 Lys HA . 18094 1 1087 . 1 1 109 109 LYS HB2 H 1 1.714 0.015 . 1 . . . . 1552 Lys HB2 . 18094 1 1088 . 1 1 109 109 LYS HB3 H 1 1.714 0.015 . 1 . . . . 1552 Lys HB3 . 18094 1 1089 . 1 1 109 109 LYS HG2 H 1 1.278 0.024 . 1 . . . . 1552 Lys HG2 . 18094 1 1090 . 1 1 109 109 LYS HG3 H 1 1.278 0.024 . 1 . . . . 1552 Lys HG3 . 18094 1 1091 . 1 1 109 109 LYS HD2 H 1 1.399 0.017 . 1 . . . . 1552 Lys HD2 . 18094 1 1092 . 1 1 109 109 LYS HD3 H 1 1.399 0.017 . 1 . . . . 1552 Lys HD3 . 18094 1 1093 . 1 1 109 109 LYS HE2 H 1 2.423 0.027 . 2 . . . . 1552 Lys HE2 . 18094 1 1094 . 1 1 109 109 LYS HE3 H 1 2.206 0.040 . 2 . . . . 1552 Lys HE3 . 18094 1 1095 . 1 1 109 109 LYS C C 13 178.994 0.000 . 1 . . . . 1552 Lys C . 18094 1 1096 . 1 1 109 109 LYS CA C 13 60.347 0.077 . 1 . . . . 1552 Lys CA . 18094 1 1097 . 1 1 109 109 LYS CB C 13 32.422 0.026 . 1 . . . . 1552 Lys CB . 18094 1 1098 . 1 1 109 109 LYS CG C 13 25.935 0.039 . 1 . . . . 1552 Lys CG . 18094 1 1099 . 1 1 109 109 LYS CD C 13 29.709 0.015 . 1 . . . . 1552 Lys CD . 18094 1 1100 . 1 1 109 109 LYS CE C 13 41.762 0.071 . 1 . . . . 1552 Lys CE . 18094 1 1101 . 1 1 109 109 LYS N N 15 121.352 0.017 . 1 . . . . 1552 Lys N . 18094 1 1102 . 1 1 110 110 THR H H 1 8.198 0.008 . 1 . . . . 1553 Thr H . 18094 1 1103 . 1 1 110 110 THR HA H 1 3.880 0.013 . 1 . . . . 1553 Thr HA . 18094 1 1104 . 1 1 110 110 THR HB H 1 4.166 0.003 . 1 . . . . 1553 Thr HB . 18094 1 1105 . 1 1 110 110 THR HG21 H 1 1.225 0.006 . 1 . . . . 1553 Thr HG21 . 18094 1 1106 . 1 1 110 110 THR HG22 H 1 1.225 0.006 . 1 . . . . 1553 Thr HG22 . 18094 1 1107 . 1 1 110 110 THR HG23 H 1 1.225 0.006 . 1 . . . . 1553 Thr HG23 . 18094 1 1108 . 1 1 110 110 THR C C 13 177.312 0.000 . 1 . . . . 1553 Thr C . 18094 1 1109 . 1 1 110 110 THR CA C 13 66.326 0.103 . 1 . . . . 1553 Thr CA . 18094 1 1110 . 1 1 110 110 THR CB C 13 68.373 0.185 . 1 . . . . 1553 Thr CB . 18094 1 1111 . 1 1 110 110 THR CG2 C 13 22.306 0.069 . 1 . . . . 1553 Thr CG2 . 18094 1 1112 . 1 1 110 110 THR N N 15 113.548 0.016 . 1 . . . . 1553 Thr N . 18094 1 1113 . 1 1 111 111 THR H H 1 7.894 0.007 . 1 . . . . 1554 Thr H . 18094 1 1114 . 1 1 111 111 THR HA H 1 3.786 0.006 . 1 . . . . 1554 Thr HA . 18094 1 1115 . 1 1 111 111 THR HB H 1 4.269 0.010 . 1 . . . . 1554 Thr HB . 18094 1 1116 . 1 1 111 111 THR HG21 H 1 1.135 0.007 . 1 . . . . 1554 Thr HG21 . 18094 1 1117 . 1 1 111 111 THR HG22 H 1 1.135 0.007 . 1 . . . . 1554 Thr HG22 . 18094 1 1118 . 1 1 111 111 THR HG23 H 1 1.135 0.007 . 1 . . . . 1554 Thr HG23 . 18094 1 1119 . 1 1 111 111 THR C C 13 176.540 0.000 . 1 . . . . 1554 Thr C . 18094 1 1120 . 1 1 111 111 THR CA C 13 66.991 0.012 . 1 . . . . 1554 Thr CA . 18094 1 1121 . 1 1 111 111 THR CB C 13 67.647 0.215 . 1 . . . . 1554 Thr CB . 18094 1 1122 . 1 1 111 111 THR CG2 C 13 23.089 0.061 . 1 . . . . 1554 Thr CG2 . 18094 1 1123 . 1 1 111 111 THR N N 15 121.030 0.106 . 1 . . . . 1554 Thr N . 18094 1 1124 . 1 1 112 112 VAL H H 1 7.843 0.007 . 1 . . . . 1555 Val H . 18094 1 1125 . 1 1 112 112 VAL HA H 1 3.358 0.004 . 1 . . . . 1555 Val HA . 18094 1 1126 . 1 1 112 112 VAL HB H 1 2.279 0.006 . 1 . . . . 1555 Val HB . 18094 1 1127 . 1 1 112 112 VAL HG11 H 1 0.820 0.003 . 2 . . . . 1555 Val HG11 . 18094 1 1128 . 1 1 112 112 VAL HG12 H 1 0.820 0.003 . 2 . . . . 1555 Val HG12 . 18094 1 1129 . 1 1 112 112 VAL HG13 H 1 0.820 0.003 . 2 . . . . 1555 Val HG13 . 18094 1 1130 . 1 1 112 112 VAL HG21 H 1 1.050 0.004 . 2 . . . . 1555 Val HG21 . 18094 1 1131 . 1 1 112 112 VAL HG22 H 1 1.050 0.004 . 2 . . . . 1555 Val HG22 . 18094 1 1132 . 1 1 112 112 VAL HG23 H 1 1.050 0.004 . 2 . . . . 1555 Val HG23 . 18094 1 1133 . 1 1 112 112 VAL C C 13 177.549 0.000 . 1 . . . . 1555 Val C . 18094 1 1134 . 1 1 112 112 VAL CA C 13 68.400 0.132 . 1 . . . . 1555 Val CA . 18094 1 1135 . 1 1 112 112 VAL CB C 13 31.812 0.115 . 1 . . . . 1555 Val CB . 18094 1 1136 . 1 1 112 112 VAL CG1 C 13 20.603 0.083 . 2 . . . . 1555 Val CG1 . 18094 1 1137 . 1 1 112 112 VAL CG2 C 13 24.603 0.095 . 2 . . . . 1555 Val CG2 . 18094 1 1138 . 1 1 112 112 VAL N N 15 122.673 0.014 . 1 . . . . 1555 Val N . 18094 1 1139 . 1 1 113 113 ARG H H 1 8.342 0.011 . 1 . . . . 1556 Arg H . 18094 1 1140 . 1 1 113 113 ARG HA H 1 4.391 0.004 . 1 . . . . 1556 Arg HA . 18094 1 1141 . 1 1 113 113 ARG HB2 H 1 1.956 0.013 . 2 . . . . 1556 Arg HB2 . 18094 1 1142 . 1 1 113 113 ARG HB3 H 1 1.877 0.003 . 2 . . . . 1556 Arg HB3 . 18094 1 1143 . 1 1 113 113 ARG HG2 H 1 1.781 0.006 . 1 . . . . 1556 Arg HG2 . 18094 1 1144 . 1 1 113 113 ARG HG3 H 1 1.781 0.006 . 1 . . . . 1556 Arg HG3 . 18094 1 1145 . 1 1 113 113 ARG HD2 H 1 3.275 0.007 . 2 . . . . 1556 Arg HD2 . 18094 1 1146 . 1 1 113 113 ARG HD3 H 1 3.139 0.010 . 2 . . . . 1556 Arg HD3 . 18094 1 1147 . 1 1 113 113 ARG HE H 1 7.395 0.000 . 1 . . . . 1556 Arg HE . 18094 1 1148 . 1 1 113 113 ARG C C 13 179.838 0.000 . 1 . . . . 1556 Arg C . 18094 1 1149 . 1 1 113 113 ARG CA C 13 58.748 0.097 . 1 . . . . 1556 Arg CA . 18094 1 1150 . 1 1 113 113 ARG CB C 13 29.379 0.102 . 1 . . . . 1556 Arg CB . 18094 1 1151 . 1 1 113 113 ARG CG C 13 28.234 0.052 . 1 . . . . 1556 Arg CG . 18094 1 1152 . 1 1 113 113 ARG CD C 13 43.026 0.094 . 1 . . . . 1556 Arg CD . 18094 1 1153 . 1 1 113 113 ARG N N 15 118.671 0.022 . 1 . . . . 1556 Arg N . 18094 1 1154 . 1 1 113 113 ARG NE N 15 85.010 0.000 . 1 . . . . 1556 Arg NE . 18094 1 1155 . 1 1 114 114 LYS H H 1 7.690 0.007 . 1 . . . . 1557 Lys H . 18094 1 1156 . 1 1 114 114 LYS HA H 1 3.910 0.004 . 1 . . . . 1557 Lys HA . 18094 1 1157 . 1 1 114 114 LYS HB2 H 1 1.903 0.005 . 2 . . . . 1557 Lys HB2 . 18094 1 1158 . 1 1 114 114 LYS HB3 H 1 1.673 0.005 . 2 . . . . 1557 Lys HB3 . 18094 1 1159 . 1 1 114 114 LYS HG2 H 1 1.411 0.003 . 2 . . . . 1557 Lys HG2 . 18094 1 1160 . 1 1 114 114 LYS HG3 H 1 1.334 0.035 . 2 . . . . 1557 Lys HG3 . 18094 1 1161 . 1 1 114 114 LYS HD2 H 1 1.580 0.006 . 1 . . . . 1557 Lys HD2 . 18094 1 1162 . 1 1 114 114 LYS HD3 H 1 1.580 0.006 . 1 . . . . 1557 Lys HD3 . 18094 1 1163 . 1 1 114 114 LYS HE2 H 1 2.880 0.001 . 2 . . . . 1557 Lys HE2 . 18094 1 1164 . 1 1 114 114 LYS HE3 H 1 2.802 0.001 . 2 . . . . 1557 Lys HE3 . 18094 1 1165 . 1 1 114 114 LYS C C 13 178.827 0.000 . 1 . . . . 1557 Lys C . 18094 1 1166 . 1 1 114 114 LYS CA C 13 59.433 0.088 . 1 . . . . 1557 Lys CA . 18094 1 1167 . 1 1 114 114 LYS CB C 13 32.285 0.089 . 1 . . . . 1557 Lys CB . 18094 1 1168 . 1 1 114 114 LYS CG C 13 25.698 0.204 . 1 . . . . 1557 Lys CG . 18094 1 1169 . 1 1 114 114 LYS CD C 13 29.705 0.055 . 1 . . . . 1557 Lys CD . 18094 1 1170 . 1 1 114 114 LYS N N 15 121.127 0.020 . 1 . . . . 1557 Lys N . 18094 1 1171 . 1 1 115 115 LEU H H 1 8.175 0.002 . 1 . . . . 1558 Leu H . 18094 1 1172 . 1 1 115 115 LEU HA H 1 3.741 0.014 . 1 . . . . 1558 Leu HA . 18094 1 1173 . 1 1 115 115 LEU HB2 H 1 2.255 0.009 . 2 . . . . 1558 Leu HB2 . 18094 1 1174 . 1 1 115 115 LEU HB3 H 1 1.409 0.006 . 2 . . . . 1558 Leu HB3 . 18094 1 1175 . 1 1 115 115 LEU HG H 1 1.883 0.006 . 1 . . . . 1558 Leu HG . 18094 1 1176 . 1 1 115 115 LEU HD11 H 1 0.891 0.007 . 2 . . . . 1558 Leu HD11 . 18094 1 1177 . 1 1 115 115 LEU HD12 H 1 0.891 0.007 . 2 . . . . 1558 Leu HD12 . 18094 1 1178 . 1 1 115 115 LEU HD13 H 1 0.891 0.007 . 2 . . . . 1558 Leu HD13 . 18094 1 1179 . 1 1 115 115 LEU HD21 H 1 0.912 0.006 . 2 . . . . 1558 Leu HD21 . 18094 1 1180 . 1 1 115 115 LEU HD22 H 1 0.912 0.006 . 2 . . . . 1558 Leu HD22 . 18094 1 1181 . 1 1 115 115 LEU HD23 H 1 0.912 0.006 . 2 . . . . 1558 Leu HD23 . 18094 1 1182 . 1 1 115 115 LEU C C 13 178.698 0.000 . 1 . . . . 1558 Leu C . 18094 1 1183 . 1 1 115 115 LEU CA C 13 58.810 0.116 . 1 . . . . 1558 Leu CA . 18094 1 1184 . 1 1 115 115 LEU CB C 13 42.835 0.065 . 1 . . . . 1558 Leu CB . 18094 1 1185 . 1 1 115 115 LEU CG C 13 27.136 0.000 . 1 . . . . 1558 Leu CG . 18094 1 1186 . 1 1 115 115 LEU CD1 C 13 25.914 0.032 . 1 . . . . 1558 Leu CD1 . 18094 1 1187 . 1 1 115 115 LEU CD2 C 13 25.914 0.032 . 1 . . . . 1558 Leu CD2 . 18094 1 1188 . 1 1 115 115 LEU N N 15 120.425 0.045 . 1 . . . . 1558 Leu N . 18094 1 1189 . 1 1 116 116 GLN H H 1 8.364 0.011 . 1 . . . . 1559 Gln H . 18094 1 1190 . 1 1 116 116 GLN HA H 1 3.866 0.007 . 1 . . . . 1559 Gln HA . 18094 1 1191 . 1 1 116 116 GLN HB2 H 1 2.369 0.004 . 2 . . . . 1559 Gln HB2 . 18094 1 1192 . 1 1 116 116 GLN HB3 H 1 2.012 0.005 . 2 . . . . 1559 Gln HB3 . 18094 1 1193 . 1 1 116 116 GLN HG2 H 1 2.565 0.006 . 2 . . . . 1559 Gln HG2 . 18094 1 1194 . 1 1 116 116 GLN HG3 H 1 2.258 0.005 . 2 . . . . 1559 Gln HG3 . 18094 1 1195 . 1 1 116 116 GLN C C 13 179.360 0.000 . 1 . . . . 1559 Gln C . 18094 1 1196 . 1 1 116 116 GLN CA C 13 59.558 0.102 . 1 . . . . 1559 Gln CA . 18094 1 1197 . 1 1 116 116 GLN CB C 13 28.665 0.061 . 1 . . . . 1559 Gln CB . 18094 1 1198 . 1 1 116 116 GLN CG C 13 35.253 0.071 . 1 . . . . 1559 Gln CG . 18094 1 1199 . 1 1 116 116 GLN N N 15 115.532 0.026 . 1 . . . . 1559 Gln N . 18094 1 1200 . 1 1 117 117 SER H H 1 7.925 0.004 . 1 . . . . 1560 Ser H . 18094 1 1201 . 1 1 117 117 SER HA H 1 4.270 0.004 . 1 . . . . 1560 Ser HA . 18094 1 1202 . 1 1 117 117 SER HB2 H 1 3.942 0.005 . 1 . . . . 1560 Ser HB2 . 18094 1 1203 . 1 1 117 117 SER HB3 H 1 3.942 0.005 . 1 . . . . 1560 Ser HB3 . 18094 1 1204 . 1 1 117 117 SER C C 13 177.280 0.000 . 1 . . . . 1560 Ser C . 18094 1 1205 . 1 1 117 117 SER CA C 13 61.522 0.029 . 1 . . . . 1560 Ser CA . 18094 1 1206 . 1 1 117 117 SER CB C 13 62.880 0.149 . 1 . . . . 1560 Ser CB . 18094 1 1207 . 1 1 117 117 SER N N 15 115.732 0.023 . 1 . . . . 1560 Ser N . 18094 1 1208 . 1 1 118 118 TYR H H 1 7.895 0.004 . 1 . . . . 1561 Tyr H . 18094 1 1209 . 1 1 118 118 TYR HA H 1 4.563 0.003 . 1 . . . . 1561 Tyr HA . 18094 1 1210 . 1 1 118 118 TYR HB2 H 1 3.166 0.008 . 2 . . . . 1561 Tyr HB2 . 18094 1 1211 . 1 1 118 118 TYR HB3 H 1 3.003 0.008 . 2 . . . . 1561 Tyr HB3 . 18094 1 1212 . 1 1 118 118 TYR HD1 H 1 6.930 0.005 . 3 . . . . 1561 Tyr HD1 . 18094 1 1213 . 1 1 118 118 TYR HD2 H 1 6.930 0.005 . 3 . . . . 1561 Tyr HD2 . 18094 1 1214 . 1 1 118 118 TYR HE1 H 1 6.636 0.009 . 3 . . . . 1561 Tyr HE1 . 18094 1 1215 . 1 1 118 118 TYR HE2 H 1 6.636 0.009 . 3 . . . . 1561 Tyr HE2 . 18094 1 1216 . 1 1 118 118 TYR C C 13 178.102 0.000 . 1 . . . . 1561 Tyr C . 18094 1 1217 . 1 1 118 118 TYR CA C 13 58.545 0.126 . 1 . . . . 1561 Tyr CA . 18094 1 1218 . 1 1 118 118 TYR CB C 13 37.090 0.075 . 1 . . . . 1561 Tyr CB . 18094 1 1219 . 1 1 118 118 TYR N N 15 121.367 0.122 . 1 . . . . 1561 Tyr N . 18094 1 1220 . 1 1 119 119 LEU H H 1 7.592 0.005 . 1 . . . . 1562 Leu H . 18094 1 1221 . 1 1 119 119 LEU HA H 1 4.189 0.020 . 1 . . . . 1562 Leu HA . 18094 1 1222 . 1 1 119 119 LEU HB2 H 1 1.826 0.005 . 2 . . . . 1562 Leu HB2 . 18094 1 1223 . 1 1 119 119 LEU HB3 H 1 1.643 0.004 . 2 . . . . 1562 Leu HB3 . 18094 1 1224 . 1 1 119 119 LEU HG H 1 1.832 0.004 . 1 . . . . 1562 Leu HG . 18094 1 1225 . 1 1 119 119 LEU HD11 H 1 0.819 0.003 . 2 . . . . 1562 Leu HD11 . 18094 1 1226 . 1 1 119 119 LEU HD12 H 1 0.819 0.003 . 2 . . . . 1562 Leu HD12 . 18094 1 1227 . 1 1 119 119 LEU HD13 H 1 0.819 0.003 . 2 . . . . 1562 Leu HD13 . 18094 1 1228 . 1 1 119 119 LEU HD21 H 1 0.804 0.005 . 2 . . . . 1562 Leu HD21 . 18094 1 1229 . 1 1 119 119 LEU HD22 H 1 0.804 0.005 . 2 . . . . 1562 Leu HD22 . 18094 1 1230 . 1 1 119 119 LEU HD23 H 1 0.804 0.005 . 2 . . . . 1562 Leu HD23 . 18094 1 1231 . 1 1 119 119 LEU C C 13 178.242 0.000 . 1 . . . . 1562 Leu C . 18094 1 1232 . 1 1 119 119 LEU CA C 13 56.178 0.098 . 1 . . . . 1562 Leu CA . 18094 1 1233 . 1 1 119 119 LEU CB C 13 41.907 0.154 . 1 . . . . 1562 Leu CB . 18094 1 1234 . 1 1 119 119 LEU CG C 13 27.491 0.052 . 1 . . . . 1562 Leu CG . 18094 1 1235 . 1 1 119 119 LEU CD1 C 13 23.878 0.083 . 1 . . . . 1562 Leu CD1 . 18094 1 1236 . 1 1 119 119 LEU CD2 C 13 23.878 0.083 . 1 . . . . 1562 Leu CD2 . 18094 1 1237 . 1 1 119 119 LEU N N 15 117.351 0.023 . 1 . . . . 1562 Leu N . 18094 1 1238 . 1 1 120 120 GLU H H 1 7.714 0.005 . 1 . . . . 1563 Glu H . 18094 1 1239 . 1 1 120 120 GLU HA H 1 4.272 0.007 . 1 . . . . 1563 Glu HA . 18094 1 1240 . 1 1 120 120 GLU HB2 H 1 2.126 0.011 . 1 . . . . 1563 Glu HB2 . 18094 1 1241 . 1 1 120 120 GLU HB3 H 1 2.126 0.011 . 1 . . . . 1563 Glu HB3 . 18094 1 1242 . 1 1 120 120 GLU HG2 H 1 2.369 0.008 . 2 . . . . 1563 Glu HG2 . 18094 1 1243 . 1 1 120 120 GLU HG3 H 1 2.329 0.030 . 2 . . . . 1563 Glu HG3 . 18094 1 1244 . 1 1 120 120 GLU C C 13 177.634 0.000 . 1 . . . . 1563 Glu C . 18094 1 1245 . 1 1 120 120 GLU CA C 13 57.653 0.122 . 1 . . . . 1563 Glu CA . 18094 1 1246 . 1 1 120 120 GLU CB C 13 29.945 0.001 . 1 . . . . 1563 Glu CB . 18094 1 1247 . 1 1 120 120 GLU CG C 13 36.246 0.052 . 1 . . . . 1563 Glu CG . 18094 1 1248 . 1 1 120 120 GLU N N 15 119.535 0.029 . 1 . . . . 1563 Glu N . 18094 1 1249 . 1 1 121 121 THR H H 1 7.971 0.004 . 1 . . . . 1564 Thr H . 18094 1 1250 . 1 1 121 121 THR HA H 1 4.387 0.003 . 1 . . . . 1564 Thr HA . 18094 1 1251 . 1 1 121 121 THR HB H 1 4.338 0.001 . 1 . . . . 1564 Thr HB . 18094 1 1252 . 1 1 121 121 THR HG21 H 1 1.239 0.005 . 1 . . . . 1564 Thr HG21 . 18094 1 1253 . 1 1 121 121 THR HG22 H 1 1.239 0.005 . 1 . . . . 1564 Thr HG22 . 18094 1 1254 . 1 1 121 121 THR HG23 H 1 1.239 0.005 . 1 . . . . 1564 Thr HG23 . 18094 1 1255 . 1 1 121 121 THR C C 13 175.579 0.008 . 1 . . . . 1564 Thr C . 18094 1 1256 . 1 1 121 121 THR CA C 13 62.427 0.279 . 1 . . . . 1564 Thr CA . 18094 1 1257 . 1 1 121 121 THR CB C 13 69.518 0.195 . 1 . . . . 1564 Thr CB . 18094 1 1258 . 1 1 121 121 THR CG2 C 13 21.845 0.020 . 1 . . . . 1564 Thr CG2 . 18094 1 1259 . 1 1 121 121 THR N N 15 112.293 0.033 . 1 . . . . 1564 Thr N . 18094 1 1260 . 1 1 122 122 SER H H 1 8.077 0.001 . 1 . . . . 1565 Ser H . 18094 1 1261 . 1 1 122 122 SER HA H 1 3.893 0.010 . 1 . . . . 1565 Ser HA . 18094 1 1262 . 1 1 122 122 SER HB2 H 1 4.411 0.001 . 1 . . . . 1565 Ser HB2 . 18094 1 1263 . 1 1 122 122 SER HB3 H 1 4.411 0.001 . 1 . . . . 1565 Ser HB3 . 18094 1 1264 . 1 1 122 122 SER C C 13 175.723 0.069 . 1 . . . . 1565 Ser C . 18094 1 1265 . 1 1 122 122 SER CA C 13 59.008 0.076 . 1 . . . . 1565 Ser CA . 18094 1 1266 . 1 1 122 122 SER CB C 13 63.950 0.003 . 1 . . . . 1565 Ser CB . 18094 1 1267 . 1 1 122 122 SER N N 15 117.569 0.035 . 1 . . . . 1565 Ser N . 18094 1 1268 . 1 1 123 123 GLY H H 1 8.446 0.003 . 1 . . . . 1566 Gly H . 18094 1 1269 . 1 1 123 123 GLY C C 13 175.046 0.014 . 1 . . . . 1566 Gly C . 18094 1 1270 . 1 1 123 123 GLY CA C 13 45.626 0.046 . 1 . . . . 1566 Gly CA . 18094 1 1271 . 1 1 123 123 GLY N N 15 110.889 0.034 . 1 . . . . 1566 Gly N . 18094 1 1272 . 1 1 124 124 THR H H 1 8.010 0.002 . 1 . . . . 1567 Thr H . 18094 1 1273 . 1 1 124 124 THR HA H 1 4.395 0.001 . 1 . . . . 1567 Thr HA . 18094 1 1274 . 1 1 124 124 THR HB H 1 4.255 0.000 . 1 . . . . 1567 Thr HB . 18094 1 1275 . 1 1 124 124 THR C C 13 174.665 0.013 . 1 . . . . 1567 Thr C . 18094 1 1276 . 1 1 124 124 THR CA C 13 61.728 0.075 . 1 . . . . 1567 Thr CA . 18094 1 1277 . 1 1 124 124 THR CB C 13 69.955 0.008 . 1 . . . . 1567 Thr CB . 18094 1 1278 . 1 1 124 124 THR N N 15 113.055 0.023 . 1 . . . . 1567 Thr N . 18094 1 1279 . 1 1 125 125 SER H H 1 7.989 0.001 . 1 . . . . 1568 Ser H . 18094 1 1280 . 1 1 125 125 SER HA H 1 3.816 0.003 . 1 . . . . 1568 Ser HA . 18094 1 1281 . 1 1 125 125 SER HB2 H 1 4.245 0.002 . 1 . . . . 1568 Ser HB2 . 18094 1 1282 . 1 1 125 125 SER HB3 H 1 4.245 0.002 . 1 . . . . 1568 Ser HB3 . 18094 1 1283 . 1 1 125 125 SER CA C 13 60.170 0.076 . 1 . . . . 1568 Ser CA . 18094 1 1284 . 1 1 125 125 SER CB C 13 64.819 0.003 . 1 . . . . 1568 Ser CB . 18094 1 1285 . 1 1 125 125 SER N N 15 123.642 0.032 . 1 . . . . 1568 Ser N . 18094 1 stop_ save_