data_18282 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18282 _Entry.Title ; SOLUTION STRUCTURE OF THE M-PMV MYRISTOYLATED MATRIX PROTEIN ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-02-20 _Entry.Accession_date 2012-02-20 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jan Prchal . . . 18282 2 Richard Hrabal . . . 18282 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' . 18282 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID GAG . 18282 MA . 18282 MATRIX . 18282 M-PMV . 18282 MYRISTATE . 18282 MYRISTOYLATED . 18282 NMR . 18282 'STRUCTURAL PROTEIN' . 18282 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18282 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 419 18282 '15N chemical shifts' 103 18282 '1H chemical shifts' 525 18282 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 . . 2013-02-12 2012-02-20 update BMRB 'update entry citation' 18282 1 . . 2012-08-21 2012-02-20 original author 'original release' 18282 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LPY 'BMRB Entry Tracking System' 18282 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18282 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22863803 _Citation.Full_citation . _Citation.Title 'The structure of myristoylated Mason-Pfizer monkey virus matrix protein and the role of phosphatidylinositol-(4,5)-bisphosphate in its membrane binding.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 423 _Citation.Journal_issue 3 _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 427 _Citation.Page_last 438 _Citation.Year 2012 _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 Jan Prchal . . . 18282 1 2 Pavel Srb . . . 18282 1 3 Eric Hunter . . . 18282 1 4 Toma Ruml . . . 18282 1 5 Richard Hrabal . . . 18282 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18282 _Assembly.ID 1 _Assembly.Name 'M-PMV MYRISTOYLATED MATRIX PROTEIN' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'M-PMV MYRISTOYLATED MATRIX PROTEIN' 1 $M-PMV_MATRIX_PROTEIN A . yes native no no . . . 18282 1 2 'MYRISTIC ACID' 2 $MYR B . yes native no no . . . 18282 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_M-PMV_MATRIX_PROTEIN _Entity.Sf_category entity _Entity.Sf_framecode M-PMV_MATRIX_PROTEIN _Entity.Entry_ID 18282 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name M-PMV_MATRIX_PROTEIN _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GQELSQHERYVEQLKQALKT RGVKVKYADLLKFFDFVKDT CPWFPQEGTIDIKRWRRVGD CFQDYYNTFGPEKVPVTAFS YWNLIKELIDKKEVNPQVMA AVAQTEEILKSNSQTDLEHH HHHH ; _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 124 _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 14713.779 _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 25087 . MPMV_MA_Y28F_Y67F . . . . . 100.00 125 98.39 100.00 7.79e-86 . . . . 18282 1 2 no PDB 1BAX . "Mason-Pfizer Monkey Virus Matrix Protein, Nmr, Average Structure" . . . . . 75.00 94 100.00 100.00 2.98e-62 . . . . 18282 1 3 no PDB 2F76 . "Solution Structure Of The M-Pmv Wild Type Matrix Protein (P10)" . . . . . 79.84 100 100.00 100.00 2.88e-67 . . . . 18282 1 4 no PDB 2F77 . "Solution Structure Of The R55f Mutant Of M-Pmv Matrix Protein (P10)" . . . . . 79.84 100 98.99 98.99 6.02e-66 . . . . 18282 1 5 no PDB 2LPY . "Solution Structure Of The M-Pmv Myristoylated Matrix Protein" . . . . . 100.00 124 100.00 100.00 5.49e-87 . . . . 18282 1 6 no PDB 2MV4 . "Solution Structure Of Myristoylated Y28f/y67f Mutant Of The Mason- Pfizer Monkey Virus Matrix Protein" . . . . . 100.00 125 98.39 100.00 7.79e-86 . . . . 18282 1 7 no GB AAA47710 . "gag polyprotein [Mason-Pfizer monkey virus]" . . . . . 94.35 657 100.00 100.00 5.49e-75 . . . . 18282 1 8 no GB AAC82573 . "Pr78 [Mason-Pfizer monkey virus]" . . . . . 94.35 657 100.00 100.00 5.49e-75 . . . . 18282 1 9 no GB AAC82574 . "Pr95 [Mason-Pfizer monkey virus]" . . . . . 94.35 911 100.00 100.00 8.40e-74 . . . . 18282 1 10 no GB AAC82576 . "RT-IN [Mason-Pfizer monkey virus]" . . . . . 94.35 1771 100.00 100.00 2.64e-72 . . . . 18282 1 11 no GB ABD83648 . "codon usage optimized MPMV-gag protein [synthetic construct]" . . . . . 94.35 657 100.00 100.00 5.49e-75 . . . . 18282 1 12 no REF NP_056891 . "RT-IN [Mason-Pfizer monkey virus]" . . . . . 94.35 1771 100.00 100.00 2.64e-72 . . . . 18282 1 13 no REF NP_056892 . "Pr95 [Mason-Pfizer monkey virus]" . . . . . 94.35 911 100.00 100.00 8.40e-74 . . . . 18282 1 14 no REF NP_056893 . "Pr78 [Mason-Pfizer monkey virus]" . . . . . 94.35 657 100.00 100.00 5.49e-75 . . . . 18282 1 15 no REF NP_954557 . "p10 MA [Mason-Pfizer monkey virus]" . . . . . 79.84 99 100.00 100.00 3.14e-67 . . . . 18282 1 16 no REF NP_954565 . "RT-IN [Mason-Pfizer monkey virus]" . . . . . 94.35 1771 100.00 100.00 2.64e-72 . . . . 18282 1 17 no SP P07567 . "RecName: Full=Gag polyprotein; AltName: Full=Core polyprotein; Contains: RecName: Full=Matrix protein p10; Contains: RecName: F" . . . . . 94.35 657 100.00 100.00 5.49e-75 . . . . 18282 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 2 GLY . 18282 1 2 3 GLN . 18282 1 3 4 GLU . 18282 1 4 5 LEU . 18282 1 5 6 SER . 18282 1 6 7 GLN . 18282 1 7 8 HIS . 18282 1 8 9 GLU . 18282 1 9 10 ARG . 18282 1 10 11 TYR . 18282 1 11 12 VAL . 18282 1 12 13 GLU . 18282 1 13 14 GLN . 18282 1 14 15 LEU . 18282 1 15 16 LYS . 18282 1 16 17 GLN . 18282 1 17 18 ALA . 18282 1 18 19 LEU . 18282 1 19 20 LYS . 18282 1 20 21 THR . 18282 1 21 22 ARG . 18282 1 22 23 GLY . 18282 1 23 24 VAL . 18282 1 24 25 LYS . 18282 1 25 26 VAL . 18282 1 26 27 LYS . 18282 1 27 28 TYR . 18282 1 28 29 ALA . 18282 1 29 30 ASP . 18282 1 30 31 LEU . 18282 1 31 32 LEU . 18282 1 32 33 LYS . 18282 1 33 34 PHE . 18282 1 34 35 PHE . 18282 1 35 36 ASP . 18282 1 36 37 PHE . 18282 1 37 38 VAL . 18282 1 38 39 LYS . 18282 1 39 40 ASP . 18282 1 40 41 THR . 18282 1 41 42 CYS . 18282 1 42 43 PRO . 18282 1 43 44 TRP . 18282 1 44 45 PHE . 18282 1 45 46 PRO . 18282 1 46 47 GLN . 18282 1 47 48 GLU . 18282 1 48 49 GLY . 18282 1 49 50 THR . 18282 1 50 51 ILE . 18282 1 51 52 ASP . 18282 1 52 53 ILE . 18282 1 53 54 LYS . 18282 1 54 55 ARG . 18282 1 55 56 TRP . 18282 1 56 57 ARG . 18282 1 57 58 ARG . 18282 1 58 59 VAL . 18282 1 59 60 GLY . 18282 1 60 61 ASP . 18282 1 61 62 CYS . 18282 1 62 63 PHE . 18282 1 63 64 GLN . 18282 1 64 65 ASP . 18282 1 65 66 TYR . 18282 1 66 67 TYR . 18282 1 67 68 ASN . 18282 1 68 69 THR . 18282 1 69 70 PHE . 18282 1 70 71 GLY . 18282 1 71 72 PRO . 18282 1 72 73 GLU . 18282 1 73 74 LYS . 18282 1 74 75 VAL . 18282 1 75 76 PRO . 18282 1 76 77 VAL . 18282 1 77 78 THR . 18282 1 78 79 ALA . 18282 1 79 80 PHE . 18282 1 80 81 SER . 18282 1 81 82 TYR . 18282 1 82 83 TRP . 18282 1 83 84 ASN . 18282 1 84 85 LEU . 18282 1 85 86 ILE . 18282 1 86 87 LYS . 18282 1 87 88 GLU . 18282 1 88 89 LEU . 18282 1 89 90 ILE . 18282 1 90 91 ASP . 18282 1 91 92 LYS . 18282 1 92 93 LYS . 18282 1 93 94 GLU . 18282 1 94 95 VAL . 18282 1 95 96 ASN . 18282 1 96 97 PRO . 18282 1 97 98 GLN . 18282 1 98 99 VAL . 18282 1 99 100 MET . 18282 1 100 101 ALA . 18282 1 101 102 ALA . 18282 1 102 103 VAL . 18282 1 103 104 ALA . 18282 1 104 105 GLN . 18282 1 105 106 THR . 18282 1 106 107 GLU . 18282 1 107 108 GLU . 18282 1 108 109 ILE . 18282 1 109 110 LEU . 18282 1 110 111 LYS . 18282 1 111 112 SER . 18282 1 112 113 ASN . 18282 1 113 114 SER . 18282 1 114 115 GLN . 18282 1 115 116 THR . 18282 1 116 117 ASP . 18282 1 117 118 LEU . 18282 1 118 119 GLU . 18282 1 119 120 HIS . 18282 1 120 121 HIS . 18282 1 121 122 HIS . 18282 1 122 123 HIS . 18282 1 123 124 HIS . 18282 1 124 125 HIS . 18282 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 18282 1 . GLN 2 2 18282 1 . GLU 3 3 18282 1 . LEU 4 4 18282 1 . SER 5 5 18282 1 . GLN 6 6 18282 1 . HIS 7 7 18282 1 . GLU 8 8 18282 1 . ARG 9 9 18282 1 . TYR 10 10 18282 1 . VAL 11 11 18282 1 . GLU 12 12 18282 1 . GLN 13 13 18282 1 . LEU 14 14 18282 1 . LYS 15 15 18282 1 . GLN 16 16 18282 1 . ALA 17 17 18282 1 . LEU 18 18 18282 1 . LYS 19 19 18282 1 . THR 20 20 18282 1 . ARG 21 21 18282 1 . GLY 22 22 18282 1 . VAL 23 23 18282 1 . LYS 24 24 18282 1 . VAL 25 25 18282 1 . LYS 26 26 18282 1 . TYR 27 27 18282 1 . ALA 28 28 18282 1 . ASP 29 29 18282 1 . LEU 30 30 18282 1 . LEU 31 31 18282 1 . LYS 32 32 18282 1 . PHE 33 33 18282 1 . PHE 34 34 18282 1 . ASP 35 35 18282 1 . PHE 36 36 18282 1 . VAL 37 37 18282 1 . LYS 38 38 18282 1 . ASP 39 39 18282 1 . THR 40 40 18282 1 . CYS 41 41 18282 1 . PRO 42 42 18282 1 . TRP 43 43 18282 1 . PHE 44 44 18282 1 . PRO 45 45 18282 1 . GLN 46 46 18282 1 . GLU 47 47 18282 1 . GLY 48 48 18282 1 . THR 49 49 18282 1 . ILE 50 50 18282 1 . ASP 51 51 18282 1 . ILE 52 52 18282 1 . LYS 53 53 18282 1 . ARG 54 54 18282 1 . TRP 55 55 18282 1 . ARG 56 56 18282 1 . ARG 57 57 18282 1 . VAL 58 58 18282 1 . GLY 59 59 18282 1 . ASP 60 60 18282 1 . CYS 61 61 18282 1 . PHE 62 62 18282 1 . GLN 63 63 18282 1 . ASP 64 64 18282 1 . TYR 65 65 18282 1 . TYR 66 66 18282 1 . ASN 67 67 18282 1 . THR 68 68 18282 1 . PHE 69 69 18282 1 . GLY 70 70 18282 1 . PRO 71 71 18282 1 . GLU 72 72 18282 1 . LYS 73 73 18282 1 . VAL 74 74 18282 1 . PRO 75 75 18282 1 . VAL 76 76 18282 1 . THR 77 77 18282 1 . ALA 78 78 18282 1 . PHE 79 79 18282 1 . SER 80 80 18282 1 . TYR 81 81 18282 1 . TRP 82 82 18282 1 . ASN 83 83 18282 1 . LEU 84 84 18282 1 . ILE 85 85 18282 1 . LYS 86 86 18282 1 . GLU 87 87 18282 1 . LEU 88 88 18282 1 . ILE 89 89 18282 1 . ASP 90 90 18282 1 . LYS 91 91 18282 1 . LYS 92 92 18282 1 . GLU 93 93 18282 1 . VAL 94 94 18282 1 . ASN 95 95 18282 1 . PRO 96 96 18282 1 . GLN 97 97 18282 1 . VAL 98 98 18282 1 . MET 99 99 18282 1 . ALA 100 100 18282 1 . ALA 101 101 18282 1 . VAL 102 102 18282 1 . ALA 103 103 18282 1 . GLN 104 104 18282 1 . THR 105 105 18282 1 . GLU 106 106 18282 1 . GLU 107 107 18282 1 . ILE 108 108 18282 1 . LEU 109 109 18282 1 . LYS 110 110 18282 1 . SER 111 111 18282 1 . ASN 112 112 18282 1 . SER 113 113 18282 1 . GLN 114 114 18282 1 . THR 115 115 18282 1 . ASP 116 116 18282 1 . LEU 117 117 18282 1 . GLU 118 118 18282 1 . HIS 119 119 18282 1 . HIS 120 120 18282 1 . HIS 121 121 18282 1 . HIS 122 122 18282 1 . HIS 123 123 18282 1 . HIS 124 124 18282 1 stop_ save_ save_MYR _Entity.Sf_category entity _Entity.Sf_framecode MYR _Entity.Entry_ID 18282 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name MYR _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID MYR _Entity.Nonpolymer_comp_label $chem_comp_MYR _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MYR . 18282 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18282 _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 $M-PMV_MATRIX_PROTEIN . . virus . 'Mason-Pfizer Monkey Virus' 'Mason-Pfizer monkey virus' . . Viruses . . . . wild-type . . . . . . . . . . . . . . gag . . . . 18282 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 18282 _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 $M-PMV_MATRIX_PROTEIN . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET22b . . . . . . 18282 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MYR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MYR _Chem_comp.Entry_ID 18282 _Chem_comp.ID MYR _Chem_comp.Provenance . _Chem_comp.Name 'MYRISTIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MYR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-07 _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 MYR _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 no _Chem_comp.Aromatic no _Chem_comp.Formula 'C14 H28 O2' _Chem_comp.Formula_weight 228.371 _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 1ICM _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 Thu Mar 1 17:21:19 2012 ; _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 CCCCCCCCCCCCCC(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 18282 MYR CCCCCCCCCCCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18282 MYR CCCCCCCCCCCCCC(O)=O SMILES CACTVS 3.341 18282 MYR CCCCCCCCCCCCCC(O)=O SMILES_CANONICAL CACTVS 3.341 18282 MYR InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) InChI InChI 1.03 18282 MYR O=C(O)CCCCCCCCCCCCC SMILES ACDLabs 10.04 18282 MYR TUNFSRHWOTWDNC-UHFFFAOYSA-N InChIKey InChI 1.03 18282 MYR 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 'tetradecanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 18282 MYR 'tetradecanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18282 MYR 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 C1 . C1 . . C . . N 0 . . . . no no . . . . 6.748 . -0.653 . 3.744 . 0.121 0.000 -6.963 1 . 18282 MYR O1 . O1 . . O . . N 0 . . . . no no . . . . 6.160 . -1.704 . 3.756 . 1.327 0.000 -6.888 2 . 18282 MYR O2 . O2 . . O . . N 0 . . . . no yes . . . . 6.245 . 0.389 . 4.316 . -0.476 0.000 -8.164 3 . 18282 MYR C2 . C2 . . C . . N 0 . . . . no no . . . . 8.095 . -0.440 . 3.061 . -0.711 0.000 -5.706 4 . 18282 MYR C3 . C3 . . C . . N 0 . . . . no no . . . . 9.236 . -1.264 . 3.627 . 0.209 0.000 -4.484 5 . 18282 MYR C4 . C4 . . C . . N 0 . . . . no no . . . . 9.578 . -0.958 . 5.081 . -0.636 0.000 -3.209 6 . 18282 MYR C5 . C5 . . C . . N 0 . . . . no no . . . . 10.773 . -1.735 . 5.635 . 0.284 0.000 -1.987 7 . 18282 MYR C6 . C6 . . C . . N 0 . . . . no no . . . . 11.280 . -1.093 . 6.928 . -0.560 0.000 -0.712 8 . 18282 MYR C7 . C7 . . C . . N 0 . . . . no no . . . . 12.782 . -1.170 . 7.157 . 0.359 0.000 0.509 9 . 18282 MYR C8 . C8 . . C . . N 0 . . . . no no . . . . 13.305 . 0.171 . 7.667 . -0.485 0.000 1.785 10 . 18282 MYR C9 . C9 . . C . . N 0 . . . . no no . . . . 14.245 . 0.011 . 8.840 . 0.434 0.000 3.007 11 . 18282 MYR C10 . C10 . . C . . N 0 . . . . no no . . . . 14.363 . 1.259 . 9.699 . -0.410 0.000 4.282 12 . 18282 MYR C11 . C11 . . C . . N 0 . . . . no no . . . . 15.566 . 2.088 . 9.297 . 0.510 0.000 5.504 13 . 18282 MYR C12 . C12 . . C . . N 0 . . . . no no . . . . 15.613 . 3.507 . 9.835 . -0.335 0.000 6.779 14 . 18282 MYR C13 . C13 . . C . . N 0 . . . . no no . . . . 16.815 . 4.232 . 9.253 . 0.585 0.000 8.001 15 . 18282 MYR C14 . C14 . . C . . N 0 . . . . no no . . . . 17.118 . 5.584 . 9.876 . -0.259 0.000 9.277 16 . 18282 MYR HO2 . HO2 . . H . . N 0 . . . . no no . . . . 6.708 . 1.218 . 4.306 . 0.057 0.000 -8.970 17 . 18282 MYR H21 . H21 . . H . . N 0 . . . . no no . . . . 8.002 . -0.612 . 1.963 . -1.340 -0.890 -5.688 18 . 18282 MYR H22 . H22 . . H . . N 0 . . . . no no . . . . 8.362 . 0.642 . 3.065 . -1.340 0.890 -5.688 19 . 18282 MYR H31 . H31 . . H . . N 0 . . . . no no . . . . 9.029 . -2.352 . 3.497 . 0.838 0.890 -4.503 20 . 18282 MYR H32 . H32 . . H . . N 0 . . . . no no . . . . 10.142 . -1.163 . 2.985 . 0.838 -0.890 -4.503 21 . 18282 MYR H41 . H41 . . H . . N 0 . . . . no no . . . . 9.731 . 0.137 . 5.219 . -1.265 -0.890 -3.190 22 . 18282 MYR H42 . H42 . . H . . N 0 . . . . no no . . . . 8.683 . -1.111 . 5.728 . -1.265 0.890 -3.190 23 . 18282 MYR H51 . H51 . . H . . N 0 . . . . no no . . . . 10.535 . -2.815 . 5.774 . 0.913 0.890 -2.006 24 . 18282 MYR H52 . H52 . . H . . N 0 . . . . no no . . . . 11.585 . -1.839 . 4.878 . 0.913 -0.890 -2.006 25 . 18282 MYR H61 . H61 . . H . . N 0 . . . . no no . . . . 10.940 . -0.032 . 6.985 . -1.189 -0.890 -0.693 26 . 18282 MYR H62 . H62 . . H . . N 0 . . . . no no . . . . 10.739 . -1.522 . 7.803 . -1.189 0.890 -0.693 27 . 18282 MYR H71 . H71 . . H . . N 0 . . . . no no . . . . 13.057 . -2.010 . 7.835 . 0.988 0.890 0.490 28 . 18282 MYR H72 . H72 . . H . . N 0 . . . . no no . . . . 13.326 . -1.510 . 6.245 . 0.988 -0.890 0.490 29 . 18282 MYR H81 . H81 . . H . . N 0 . . . . no no . . . . 13.781 . 0.756 . 6.846 . -1.114 -0.890 1.804 30 . 18282 MYR H82 . H82 . . H . . N 0 . . . . no no . . . . 12.466 . 0.862 . 7.914 . -1.114 0.890 1.804 31 . 18282 MYR H91 . H91 . . H . . N 0 . . . . no no . . . . 13.954 . -0.868 . 9.460 . 1.063 0.890 2.988 32 . 18282 MYR H92 . H92 . . H . . N 0 . . . . no no . . . . 15.250 . -0.327 . 8.496 . 1.063 -0.890 2.988 33 . 18282 MYR H101 . H101 . . H . . N 0 . . . . no no . . . . 13.424 . 1.861 . 9.678 . -1.039 -0.890 4.301 34 . 18282 MYR H102 . H102 . . H . . N 0 . . . . no no . . . . 14.381 . 1.008 . 10.785 . -1.039 0.890 4.301 35 . 18282 MYR H111 . H111 . . H . . N 0 . . . . no no . . . . 16.503 . 1.549 . 9.571 . 1.139 0.890 5.485 36 . 18282 MYR H112 . H112 . . H . . N 0 . . . . no no . . . . 15.659 . 2.102 . 8.186 . 1.139 -0.890 5.485 37 . 18282 MYR H121 . H121 . . H . . N 0 . . . . no no . . . . 14.660 . 4.057 . 9.653 . -0.964 -0.890 6.798 38 . 18282 MYR H122 . H122 . . H . . N 0 . . . . no no . . . . 15.603 . 3.535 . 10.949 . -0.964 0.890 6.798 39 . 18282 MYR H131 . H131 . . H . . N 0 . . . . no no . . . . 17.716 . 3.577 . 9.298 . 1.214 0.890 7.982 40 . 18282 MYR H132 . H132 . . H . . N 0 . . . . no no . . . . 16.703 . 4.334 . 8.148 . 1.214 -0.890 7.982 41 . 18282 MYR H141 . H141 . . H . . N 0 . . . . no no . . . . 18.000 . 6.116 . 9.449 . 0.395 0.000 10.147 42 . 18282 MYR H142 . H142 . . H . . N 0 . . . . no no . . . . 16.216 . 6.238 . 9.830 . -0.889 0.890 9.296 43 . 18282 MYR H143 . H143 . . H . . N 0 . . . . no no . . . . 17.229 . 5.481 . 10.980 . -0.889 -0.890 9.296 44 . 18282 MYR 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 . DOUB C1 O1 no N 1 . 18282 MYR 2 . SING C1 O2 no N 2 . 18282 MYR 3 . SING C1 C2 no N 3 . 18282 MYR 4 . SING O2 HO2 no N 4 . 18282 MYR 5 . SING C2 C3 no N 5 . 18282 MYR 6 . SING C2 H21 no N 6 . 18282 MYR 7 . SING C2 H22 no N 7 . 18282 MYR 8 . SING C3 C4 no N 8 . 18282 MYR 9 . SING C3 H31 no N 9 . 18282 MYR 10 . SING C3 H32 no N 10 . 18282 MYR 11 . SING C4 C5 no N 11 . 18282 MYR 12 . SING C4 H41 no N 12 . 18282 MYR 13 . SING C4 H42 no N 13 . 18282 MYR 14 . SING C5 C6 no N 14 . 18282 MYR 15 . SING C5 H51 no N 15 . 18282 MYR 16 . SING C5 H52 no N 16 . 18282 MYR 17 . SING C6 C7 no N 17 . 18282 MYR 18 . SING C6 H61 no N 18 . 18282 MYR 19 . SING C6 H62 no N 19 . 18282 MYR 20 . SING C7 C8 no N 20 . 18282 MYR 21 . SING C7 H71 no N 21 . 18282 MYR 22 . SING C7 H72 no N 22 . 18282 MYR 23 . SING C8 C9 no N 23 . 18282 MYR 24 . SING C8 H81 no N 24 . 18282 MYR 25 . SING C8 H82 no N 25 . 18282 MYR 26 . SING C9 C10 no N 26 . 18282 MYR 27 . SING C9 H91 no N 27 . 18282 MYR 28 . SING C9 H92 no N 28 . 18282 MYR 29 . SING C10 C11 no N 29 . 18282 MYR 30 . SING C10 H101 no N 30 . 18282 MYR 31 . SING C10 H102 no N 31 . 18282 MYR 32 . SING C11 C12 no N 32 . 18282 MYR 33 . SING C11 H111 no N 33 . 18282 MYR 34 . SING C11 H112 no N 34 . 18282 MYR 35 . SING C12 C13 no N 35 . 18282 MYR 36 . SING C12 H121 no N 36 . 18282 MYR 37 . SING C12 H122 no N 37 . 18282 MYR 38 . SING C13 C14 no N 38 . 18282 MYR 39 . SING C13 H131 no N 39 . 18282 MYR 40 . SING C13 H132 no N 40 . 18282 MYR 41 . SING C14 H141 no N 41 . 18282 MYR 42 . SING C14 H142 no N 42 . 18282 MYR 43 . SING C14 H143 no N 43 . 18282 MYR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18282 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 18282 1 2 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 18282 1 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 18282 1 4 'M-PMV MATRIX PROTEIN' '[U-99% 13C; U-99% 15N]' . . 1 $M-PMV_MATRIX_PROTEIN . . 0.5 . . mM . . . . 18282 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18282 1 6 D2) 'natural abundance' . . . . . . 10 . . % . . . . 18282 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18282 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.4 . M 18282 1 pH 6 . pH 18282 1 pressure 1 . atm 18282 1 temperature 298 . K 18282 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18282 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.24 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18282 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18282 1 'structure solution' 18282 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18282 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18282 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18282 2 stop_ save_ save_CcpNmr_Analisis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analisis _Software.Entry_ID 18282 _Software.ID 3 _Software.Name ANALYSIS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Boucher W., Stevens T.' . . 18282 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18282 3 'data analysis' 18282 3 'peak picking' 18282 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18282 _Software.ID 4 _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' . . 18282 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18282 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18282 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18282 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18282 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 18282 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18282 _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 cryoprobe . . 18282 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 18282 _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 . . . . . . . . . . . . . . . . 18282 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18282 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18282 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18282 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18282 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18282 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18282 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18282 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18282 1 10 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18282 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 18282 _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 TSP 'methyl carbon' . . . . ppm 0 external direct 1 . . . . . . . . . 18282 1 H 1 TSP 'methyl protons' . . . . ppm 0 external direct 1 . . . . . . . . . 18282 1 N 15 TSP 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . . . . . 18282 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 18282 _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 3 '3D HNCO' . . . 18282 1 4 '3D HNCA' . . . 18282 1 5 '3D HNCACB' . . . 18282 1 6 '3D HBHA(CO)NH' . . . 18282 1 7 '3D HCCH-TOCSY' . . . 18282 1 10 '3D CBCA(CO)NH' . . . 18282 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 . 2 2 1 1 MYR H121 H 1 1.0084 0.02 . 2 . . . B 1 MYR H12* . 18282 1 2 . 2 2 1 1 MYR H141 H 1 0.5974 0.02 . 2 . . . B 1 MYR H14* . 18282 1 3 . 2 2 1 1 MYR H31 H 1 1.0084 0.02 . 2 . . . B 1 MYR H3* . 18282 1 4 . 2 2 1 1 MYR H51 H 1 1.0084 0.02 . 2 . . . B 1 MYR H5* . 18282 1 5 . 1 1 1 1 GLY H H 1 7.2594 0.02 . 1 . . . A 2 GLY H . 18282 1 6 . 1 1 1 1 GLY C C 13 176.8344 0.5 . 1 . . . A 2 GLY C . 18282 1 7 . 1 1 1 1 GLY CA C 13 48.5291 0.5 . 1 . . . A 2 GLY CA . 18282 1 8 . 1 1 1 1 GLY N N 15 108.4950 0.5 . 1 . . . A 2 GLY N . 18282 1 9 . 1 1 2 2 GLN H H 1 9.3099 0.002 . 1 . . . A 3 GLN H . 18282 1 10 . 1 1 2 2 GLN HA H 1 3.8955 0.02 . 1 . . . A 3 GLN HA . 18282 1 11 . 1 1 2 2 GLN C C 13 178.6723 0.5 . 1 . . . A 3 GLN C . 18282 1 12 . 1 1 2 2 GLN CA C 13 58.7941 0.063 . 1 . . . A 3 GLN CA . 18282 1 13 . 1 1 2 2 GLN N N 15 122.2284 0.041 . 1 . . . A 3 GLN N . 18282 1 14 . 1 1 3 3 GLU H H 1 8.4887 0.007 . 1 . . . A 4 GLU H . 18282 1 15 . 1 1 3 3 GLU C C 13 175.5041 0.5 . 1 . . . A 4 GLU C . 18282 1 16 . 1 1 3 3 GLU CA C 13 59.5607 0.131 . 1 . . . A 4 GLU CA . 18282 1 17 . 1 1 3 3 GLU CB C 13 28.8759 0.067 . 1 . . . A 4 GLU CB . 18282 1 18 . 1 1 3 3 GLU N N 15 119.5292 0.033 . 1 . . . A 4 GLU N . 18282 1 19 . 1 1 4 4 LEU H H 1 8.2100 0.012 . 1 . . . A 5 LEU H . 18282 1 20 . 1 1 4 4 LEU HA H 1 3.7162 0.012 . 1 . . . A 5 LEU HA . 18282 1 21 . 1 1 4 4 LEU HB3 H 1 1.3784 0.032 . 2 . . . A 5 LEU HB3 . 18282 1 22 . 1 1 4 4 LEU HG H 1 1.0199 0.028 . 1 . . . A 5 LEU HG . 18282 1 23 . 1 1 4 4 LEU HD21 H 1 0.8450 0.012 . 2 . . . A 5 LEU HD21 . 18282 1 24 . 1 1 4 4 LEU HD22 H 1 0.8450 0.012 . 2 . . . A 5 LEU HD21 . 18282 1 25 . 1 1 4 4 LEU HD23 H 1 0.8450 0.012 . 2 . . . A 5 LEU HD21 . 18282 1 26 . 1 1 4 4 LEU C C 13 178.2756 0.5 . 1 . . . A 5 LEU C . 18282 1 27 . 1 1 4 4 LEU CA C 13 57.8135 0.152 . 1 . . . A 5 LEU CA . 18282 1 28 . 1 1 4 4 LEU CB C 13 40.8437 0.080 . 1 . . . A 5 LEU CB . 18282 1 29 . 1 1 4 4 LEU CG C 13 25.1343 0.071 . 1 . . . A 5 LEU CG . 18282 1 30 . 1 1 4 4 LEU CD2 C 13 21.8382 0.180 . 2 . . . A 5 LEU CD2 . 18282 1 31 . 1 1 4 4 LEU N N 15 114.8317 0.071 . 1 . . . A 5 LEU N . 18282 1 32 . 1 1 5 5 SER H H 1 8.2473 0.028 . 1 . . . A 6 SER H . 18282 1 33 . 1 1 5 5 SER HA H 1 4.1267 0.004 . 1 . . . A 6 SER HA . 18282 1 34 . 1 1 5 5 SER C C 13 178.5084 0.5 . 1 . . . A 6 SER C . 18282 1 35 . 1 1 5 5 SER CA C 13 60.4015 0.142 . 1 . . . A 6 SER CA . 18282 1 36 . 1 1 5 5 SER CB C 13 63.5355 0.212 . 1 . . . A 6 SER CB . 18282 1 37 . 1 1 5 5 SER N N 15 109.7259 0.052 . 1 . . . A 6 SER N . 18282 1 38 . 1 1 6 6 GLN H H 1 8.7189 0.006 . 1 . . . A 7 GLN H . 18282 1 39 . 1 1 6 6 GLN HA H 1 4.0256 0.02 . 1 . . . A 7 GLN HA . 18282 1 40 . 1 1 6 6 GLN HB3 H 1 1.9942 0.02 . 2 . . . A 7 GLN HB3 . 18282 1 41 . 1 1 6 6 GLN CA C 13 58.4736 0.5 . 1 . . . A 7 GLN CA . 18282 1 42 . 1 1 6 6 GLN N N 15 117.2031 0.079 . 1 . . . A 7 GLN N . 18282 1 43 . 1 1 7 7 HIS HB3 H 1 3.0275 0.016 . 2 . . . A 8 HIS HB3 . 18282 1 44 . 1 1 7 7 HIS C C 13 178.6224 0.5 . 1 . . . A 8 HIS C . 18282 1 45 . 1 1 8 8 GLU H H 1 7.7009 0.003 . 1 . . . A 9 GLU H . 18282 1 46 . 1 1 8 8 GLU HA H 1 3.9687 0.032 . 1 . . . A 9 GLU HA . 18282 1 47 . 1 1 8 8 GLU HB3 H 1 1.9933 0.027 . 2 . . . A 9 GLU HB3 . 18282 1 48 . 1 1 8 8 GLU C C 13 178.4081 0.5 . 1 . . . A 9 GLU C . 18282 1 49 . 1 1 8 8 GLU CA C 13 58.2436 0.5 . 1 . . . A 9 GLU CA . 18282 1 50 . 1 1 8 8 GLU CB C 13 29.0133 0.077 . 1 . . . A 9 GLU CB . 18282 1 51 . 1 1 8 8 GLU CG C 13 36.0746 0.5 . 1 . . . A 9 GLU CG . 18282 1 52 . 1 1 8 8 GLU N N 15 120.3566 0.021 . 1 . . . A 9 GLU N . 18282 1 53 . 1 1 9 9 ARG H H 1 8.9097 0.022 . 1 . . . A 10 ARG H . 18282 1 54 . 1 1 9 9 ARG HA H 1 4.1239 0.011 . 1 . . . A 10 ARG HA . 18282 1 55 . 1 1 9 9 ARG HB3 H 1 1.9089 0.024 . 2 . . . A 10 ARG HB3 . 18282 1 56 . 1 1 9 9 ARG C C 13 178.5992 0.5 . 1 . . . A 10 ARG C . 18282 1 57 . 1 1 9 9 ARG CA C 13 58.6328 0.5 . 1 . . . A 10 ARG CA . 18282 1 58 . 1 1 9 9 ARG CB C 13 29.0045 0.175 . 1 . . . A 10 ARG CB . 18282 1 59 . 1 1 9 9 ARG CD C 13 42.8720 0.123 . 1 . . . A 10 ARG CD . 18282 1 60 . 1 1 9 9 ARG N N 15 118.7907 0.065 . 1 . . . A 10 ARG N . 18282 1 61 . 1 1 10 10 TYR H H 1 7.5619 0.004 . 1 . . . A 11 TYR H . 18282 1 62 . 1 1 10 10 TYR HA H 1 4.1861 0.031 . 1 . . . A 11 TYR HA . 18282 1 63 . 1 1 10 10 TYR HB3 H 1 3.0863 0.038 . 2 . . . A 11 TYR HB3 . 18282 1 64 . 1 1 10 10 TYR HD1 H 1 6.9737 0.038 . 3 . . . A 11 TYR HD1 . 18282 1 65 . 1 1 10 10 TYR HD2 H 1 6.9737 0.038 . 3 . . . A 11 TYR HD2 . 18282 1 66 . 1 1 10 10 TYR HE1 H 1 7.1831 0.041 . 3 . . . A 11 TYR HE1 . 18282 1 67 . 1 1 10 10 TYR HE2 H 1 7.1831 0.041 . 3 . . . A 11 TYR HE2 . 18282 1 68 . 1 1 10 10 TYR C C 13 176.6445 0.5 . 1 . . . A 11 TYR C . 18282 1 69 . 1 1 10 10 TYR CA C 13 61.3108 0.103 . 1 . . . A 11 TYR CA . 18282 1 70 . 1 1 10 10 TYR CB C 13 37.9563 0.139 . 1 . . . A 11 TYR CB . 18282 1 71 . 1 1 10 10 TYR N N 15 121.2390 0.034 . 1 . . . A 11 TYR N . 18282 1 72 . 1 1 11 11 VAL H H 1 8.0872 0.026 . 1 . . . A 12 VAL H . 18282 1 73 . 1 1 11 11 VAL HA H 1 3.1189 0.024 . 1 . . . A 12 VAL HA . 18282 1 74 . 1 1 11 11 VAL HB H 1 2.0734 0.009 . 1 . . . A 12 VAL HB . 18282 1 75 . 1 1 11 11 VAL HG11 H 1 0.6344 0.020 . 2 . . . A 12 VAL HG11 . 18282 1 76 . 1 1 11 11 VAL HG12 H 1 0.6344 0.020 . 2 . . . A 12 VAL HG12 . 18282 1 77 . 1 1 11 11 VAL HG13 H 1 0.6344 0.020 . 2 . . . A 12 VAL HG13 . 18282 1 78 . 1 1 11 11 VAL HG21 H 1 1.1279 0.015 . 2 . . . A 12 VAL HG21 . 18282 1 79 . 1 1 11 11 VAL HG22 H 1 1.1279 0.015 . 2 . . . A 12 VAL HG22 . 18282 1 80 . 1 1 11 11 VAL HG23 H 1 1.1279 0.015 . 2 . . . A 12 VAL HG23 . 18282 1 81 . 1 1 11 11 VAL C C 13 177.2752 0.5 . 1 . . . A 12 VAL C . 18282 1 82 . 1 1 11 11 VAL CA C 13 66.9249 0.169 . 1 . . . A 12 VAL CA . 18282 1 83 . 1 1 11 11 VAL CB C 13 30.9809 0.143 . 1 . . . A 12 VAL CB . 18282 1 84 . 1 1 11 11 VAL CG1 C 13 22.9939 0.154 . 2 . . . A 12 VAL CG1 . 18282 1 85 . 1 1 11 11 VAL CG2 C 13 20.9904 0.069 . 2 . . . A 12 VAL CG2 . 18282 1 86 . 1 1 11 11 VAL N N 15 119.2488 0.034 . 1 . . . A 12 VAL N . 18282 1 87 . 1 1 12 12 GLU H H 1 8.3121 0.028 . 1 . . . A 13 GLU H . 18282 1 88 . 1 1 12 12 GLU HA H 1 4.2133 0.010 . 1 . . . A 13 GLU HA . 18282 1 89 . 1 1 12 12 GLU HB3 H 1 2.0664 0.02 . 2 . . . A 13 GLU HB3 . 18282 1 90 . 1 1 12 12 GLU C C 13 175.2067 0.5 . 1 . . . A 13 GLU C . 18282 1 91 . 1 1 12 12 GLU CA C 13 55.9705 0.051 . 1 . . . A 13 GLU CA . 18282 1 92 . 1 1 12 12 GLU CB C 13 28.4387 0.5 . 1 . . . A 13 GLU CB . 18282 1 93 . 1 1 12 12 GLU N N 15 119.5692 0.06 . 1 . . . A 13 GLU N . 18282 1 94 . 1 1 13 13 GLN H H 1 7.6904 0.18 . 1 . . . A 14 GLN H . 18282 1 95 . 1 1 13 13 GLN HA H 1 3.6566 0.005 . 1 . . . A 14 GLN HA . 18282 1 96 . 1 1 13 13 GLN HB3 H 1 2.1842 0.03 . 2 . . . A 14 GLN HB3 . 18282 1 97 . 1 1 13 13 GLN HG3 H 1 2.5528 0.007 . 2 . . . A 14 GLN HG3 . 18282 1 98 . 1 1 13 13 GLN CA C 13 54.2937 0.057 . 1 . . . A 14 GLN CA . 18282 1 99 . 1 1 13 13 GLN CB C 13 29.6812 0.133 . 1 . . . A 14 GLN CB . 18282 1 100 . 1 1 13 13 GLN CG C 13 37.0107 0.08 . 1 . . . A 14 GLN CG . 18282 1 101 . 1 1 13 13 GLN N N 15 119.3747 0.067 . 1 . . . A 14 GLN N . 18282 1 102 . 1 1 14 14 LEU HA H 1 3.8650 0.012 . 1 . . . A 15 LEU HA . 18282 1 103 . 1 1 14 14 LEU HB3 H 1 1.8415 0.029 . 2 . . . A 15 LEU HB3 . 18282 1 104 . 1 1 14 14 LEU HG H 1 0.7288 0.017 . 1 . . . A 15 LEU HG . 18282 1 105 . 1 1 14 14 LEU HD21 H 1 0.3437 0.005 . 2 . . . A 15 LEU HD21 . 18282 1 106 . 1 1 14 14 LEU HD22 H 1 0.3437 0.005 . 2 . . . A 15 LEU HD21 . 18282 1 107 . 1 1 14 14 LEU HD23 H 1 0.3437 0.005 . 2 . . . A 15 LEU HD21 . 18282 1 108 . 1 1 14 14 LEU CA C 13 58.1768 0.162 . 1 . . . A 15 LEU CA . 18282 1 109 . 1 1 14 14 LEU CB C 13 40.6925 0.104 . 1 . . . A 15 LEU CB . 18282 1 110 . 1 1 14 14 LEU CG C 13 25.8630 0.113 . 1 . . . A 15 LEU CG . 18282 1 111 . 1 1 14 14 LEU CD2 C 13 21.9197 0.122 . 2 . . . A 15 LEU CD2 . 18282 1 112 . 1 1 15 15 LYS HA H 1 3.7373 0.012 . 1 . . . A 16 LYS HA . 18282 1 113 . 1 1 15 15 LYS HB3 H 1 1.7511 0.023 . 2 . . . A 16 LYS HB3 . 18282 1 114 . 1 1 15 15 LYS HG3 H 1 1.3502 0.017 . 2 . . . A 16 LYS HG3 . 18282 1 115 . 1 1 15 15 LYS HD3 H 1 1.7316 0.021 . 2 . . . A 16 LYS HD3 . 18282 1 116 . 1 1 15 15 LYS HE3 H 1 2.9284 0.02 . 2 . . . A 16 LYS HE3 . 18282 1 117 . 1 1 15 15 LYS C C 13 177.8171 0.5 . 1 . . . A 16 LYS C . 18282 1 118 . 1 1 15 15 LYS CA C 13 60.3523 0.146 . 1 . . . A 16 LYS CA . 18282 1 119 . 1 1 15 15 LYS CB C 13 32.1057 0.143 . 1 . . . A 16 LYS CB . 18282 1 120 . 1 1 15 15 LYS CG C 13 25.8035 0.182 . 1 . . . A 16 LYS CG . 18282 1 121 . 1 1 15 15 LYS CD C 13 29.0638 0.203 . 1 . . . A 16 LYS CD . 18282 1 122 . 1 1 15 15 LYS CE C 13 41.4666 0.171 . 1 . . . A 16 LYS CE . 18282 1 123 . 1 1 16 16 GLN H H 1 7.8618 0.013 . 1 . . . A 17 GLN H . 18282 1 124 . 1 1 16 16 GLN HA H 1 3.8638 0.02 . 1 . . . A 17 GLN HA . 18282 1 125 . 1 1 16 16 GLN HB3 H 1 2.0510 0.02 . 1 . . . A 17 GLN HB3 . 18282 1 126 . 1 1 16 16 GLN CA C 13 58.3068 0.5 . 1 . . . A 17 GLN CA . 18282 1 127 . 1 1 16 16 GLN CB C 13 27.7878 0.5 . 1 . . . A 17 GLN CB . 18282 1 128 . 1 1 16 16 GLN N N 15 117.4981 0.015 . 1 . . . A 17 GLN N . 18282 1 129 . 1 1 17 17 ALA HA H 1 3.7935 0.008 . 1 . . . A 18 ALA HA . 18282 1 130 . 1 1 17 17 ALA HB1 H 1 1.3697 0.041 . 1 . . . A 18 ALA HB1 . 18282 1 131 . 1 1 17 17 ALA HB2 H 1 1.3697 0.041 . 1 . . . A 18 ALA HB2 . 18282 1 132 . 1 1 17 17 ALA HB3 H 1 1.3697 0.041 . 1 . . . A 18 ALA HB3 . 18282 1 133 . 1 1 17 17 ALA C C 13 179.1469 0.5 . 1 . . . A 18 ALA C . 18282 1 134 . 1 1 17 17 ALA CA C 13 54.7922 0.091 . 1 . . . A 18 ALA CA . 18282 1 135 . 1 1 17 17 ALA CB C 13 17.6932 0.128 . 1 . . . A 18 ALA CB . 18282 1 136 . 1 1 18 18 LEU H H 1 8.1682 0.021 . 1 . . . A 19 LEU H . 18282 1 137 . 1 1 18 18 LEU HA H 1 3.7842 0.028 . 1 . . . A 19 LEU HA . 18282 1 138 . 1 1 18 18 LEU HB3 H 1 1.7144 0.027 . 2 . . . A 19 LEU HB3 . 18282 1 139 . 1 1 18 18 LEU HG H 1 0.7442 0.008 . 1 . . . A 19 LEU HG . 18282 1 140 . 1 1 18 18 LEU HD21 H 1 0.6347 0.01 . 2 . . . A 19 LEU HD21 . 18282 1 141 . 1 1 18 18 LEU HD22 H 1 0.6347 0.01 . 2 . . . A 19 LEU HD21 . 18282 1 142 . 1 1 18 18 LEU HD23 H 1 0.6347 0.01 . 2 . . . A 19 LEU HD21 . 18282 1 143 . 1 1 18 18 LEU C C 13 174.9355 0.5 . 1 . . . A 19 LEU C . 18282 1 144 . 1 1 18 18 LEU CA C 13 57.7310 0.142 . 1 . . . A 19 LEU CA . 18282 1 145 . 1 1 18 18 LEU CB C 13 40.7025 0.117 . 1 . . . A 19 LEU CB . 18282 1 146 . 1 1 18 18 LEU CG C 13 25.1334 0.119 . 1 . . . A 19 LEU CG . 18282 1 147 . 1 1 18 18 LEU CD2 C 13 22.3714 0.190 . 2 . . . A 19 LEU CD2 . 18282 1 148 . 1 1 18 18 LEU N N 15 117.2781 0.124 . 1 . . . A 19 LEU N . 18282 1 149 . 1 1 19 19 LYS H H 1 8.3448 0.008 . 1 . . . A 20 LYS H . 18282 1 150 . 1 1 19 19 LYS C C 13 177.9815 0.5 . 1 . . . A 20 LYS C . 18282 1 151 . 1 1 19 19 LYS CA C 13 60.4392 0.5 . 1 . . . A 20 LYS CA . 18282 1 152 . 1 1 19 19 LYS N N 15 118.0255 0.192 . 1 . . . A 20 LYS N . 18282 1 153 . 1 1 20 20 THR H H 1 7.8957 0.022 . 1 . . . A 21 THR H . 18282 1 154 . 1 1 20 20 THR HA H 1 4.1259 0.01 . 1 . . . A 21 THR HA . 18282 1 155 . 1 1 20 20 THR HB H 1 4.2170 0.014 . 1 . . . A 21 THR HB . 18282 1 156 . 1 1 20 20 THR HG21 H 1 1.3630 0.021 . 1 . . . A 21 THR HG21 . 18282 1 157 . 1 1 20 20 THR HG22 H 1 1.3630 0.021 . 1 . . . A 21 THR HG22 . 18282 1 158 . 1 1 20 20 THR HG23 H 1 1.3630 0.021 . 1 . . . A 21 THR HG23 . 18282 1 159 . 1 1 20 20 THR C C 13 175.4686 0.5 . 1 . . . A 21 THR C . 18282 1 160 . 1 1 20 20 THR CA C 13 64.6434 0.078 . 1 . . . A 21 THR CA . 18282 1 161 . 1 1 20 20 THR CB C 13 68.6520 0.091 . 1 . . . A 21 THR CB . 18282 1 162 . 1 1 20 20 THR CG2 C 13 21.3198 0.169 . 1 . . . A 21 THR CG2 . 18282 1 163 . 1 1 20 20 THR N N 15 116.3447 0.038 . 1 . . . A 21 THR N . 18282 1 164 . 1 1 21 21 ARG H H 1 7.3170 0.023 . 1 . . . A 22 ARG H . 18282 1 165 . 1 1 21 21 ARG HA H 1 4.3747 0.022 . 1 . . . A 22 ARG HA . 18282 1 166 . 1 1 21 21 ARG HB3 H 1 2.1219 0.037 . 2 . . . A 22 ARG HB3 . 18282 1 167 . 1 1 21 21 ARG HG3 H 1 1.6074 0.045 . 2 . . . A 22 ARG HG3 . 18282 1 168 . 1 1 21 21 ARG C C 13 176.3641 0.5 . 1 . . . A 22 ARG C . 18282 1 169 . 1 1 21 21 ARG CA C 13 54.1571 0.074 . 1 . . . A 22 ARG CA . 18282 1 170 . 1 1 21 21 ARG CB C 13 29.4527 0.07 . 1 . . . A 22 ARG CB . 18282 1 171 . 1 1 21 21 ARG N N 15 118.7920 0.19 . 1 . . . A 22 ARG N . 18282 1 172 . 1 1 22 22 GLY H H 1 7.8815 0.025 . 1 . . . A 23 GLY H . 18282 1 173 . 1 1 22 22 GLY HA3 H 1 3.8539 0.03 . 2 . . . A 23 GLY HA3 . 18282 1 174 . 1 1 22 22 GLY C C 13 174.1538 0.5 . 1 . . . A 23 GLY C . 18282 1 175 . 1 1 22 22 GLY CA C 13 45.9533 0.5 . 1 . . . A 23 GLY CA . 18282 1 176 . 1 1 22 22 GLY N N 15 108.4279 0.026 . 1 . . . A 23 GLY N . 18282 1 177 . 1 1 23 23 VAL H H 1 7.4312 0.012 . 1 . . . A 24 VAL H . 18282 1 178 . 1 1 23 23 VAL HA H 1 4.0361 0.027 . 1 . . . A 24 VAL HA . 18282 1 179 . 1 1 23 23 VAL HB H 1 2.0117 0.025 . 1 . . . A 24 VAL HB . 18282 1 180 . 1 1 23 23 VAL HG21 H 1 0.9118 0.032 . 2 . . . A 24 VAL HG21 . 18282 1 181 . 1 1 23 23 VAL HG22 H 1 0.9118 0.032 . 2 . . . A 24 VAL HG22 . 18282 1 182 . 1 1 23 23 VAL HG23 H 1 0.9118 0.032 . 2 . . . A 24 VAL HG23 . 18282 1 183 . 1 1 23 23 VAL C C 13 175.6007 0.5 . 1 . . . A 24 VAL C . 18282 1 184 . 1 1 23 23 VAL CA C 13 61.6350 0.152 . 1 . . . A 24 VAL CA . 18282 1 185 . 1 1 23 23 VAL CB C 13 32.5886 0.154 . 1 . . . A 24 VAL CB . 18282 1 186 . 1 1 23 23 VAL CG2 C 13 20.6349 0.137 . 2 . . . A 24 VAL CG2 . 18282 1 187 . 1 1 23 23 VAL N N 15 117.3193 0.066 . 1 . . . A 24 VAL N . 18282 1 188 . 1 1 24 24 LYS H H 1 8.6648 0.01 . 1 . . . A 25 LYS H . 18282 1 189 . 1 1 24 24 LYS HA H 1 4.3356 0.007 . 1 . . . A 25 LYS HA . 18282 1 190 . 1 1 24 24 LYS HB3 H 1 1.7137 0.021 . 2 . . . A 25 LYS HB3 . 18282 1 191 . 1 1 24 24 LYS HE3 H 1 2.9385 0.02 . 2 . . . A 25 LYS HE3 . 18282 1 192 . 1 1 24 24 LYS C C 13 175.5503 0.5 . 1 . . . A 25 LYS C . 18282 1 193 . 1 1 24 24 LYS CA C 13 55.8113 0.108 . 1 . . . A 25 LYS CA . 18282 1 194 . 1 1 24 24 LYS CB C 13 32.2692 0.067 . 1 . . . A 25 LYS CB . 18282 1 195 . 1 1 24 24 LYS CG C 13 24.6618 0.5 . 1 . . . A 25 LYS CG . 18282 1 196 . 1 1 24 24 LYS CD C 13 29.0553 0.5 . 1 . . . A 25 LYS CD . 18282 1 197 . 1 1 24 24 LYS CE C 13 41.8716 0.22 . 1 . . . A 25 LYS CE . 18282 1 198 . 1 1 24 24 LYS N N 15 127.4240 0.051 . 1 . . . A 25 LYS N . 18282 1 199 . 1 1 25 25 VAL H H 1 7.5454 0.004 . 1 . . . A 26 VAL H . 18282 1 200 . 1 1 25 25 VAL HA H 1 4.1404 0.02 . 1 . . . A 26 VAL HA . 18282 1 201 . 1 1 25 25 VAL HB H 1 1.8120 0.026 . 1 . . . A 26 VAL HB . 18282 1 202 . 1 1 25 25 VAL HG11 H 1 0.7470 0.019 . 2 . . . A 26 VAL HG11 . 18282 1 203 . 1 1 25 25 VAL HG12 H 1 0.7470 0.019 . 2 . . . A 26 VAL HG12 . 18282 1 204 . 1 1 25 25 VAL HG13 H 1 0.7470 0.019 . 2 . . . A 26 VAL HG13 . 18282 1 205 . 1 1 25 25 VAL HG21 H 1 0.6906 0.014 . 2 . . . A 26 VAL HG21 . 18282 1 206 . 1 1 25 25 VAL HG22 H 1 0.6906 0.014 . 2 . . . A 26 VAL HG22 . 18282 1 207 . 1 1 25 25 VAL HG23 H 1 0.6906 0.014 . 2 . . . A 26 VAL HG23 . 18282 1 208 . 1 1 25 25 VAL C C 13 174.2061 0.5 . 1 . . . A 26 VAL C . 18282 1 209 . 1 1 25 25 VAL CA C 13 60.3158 0.114 . 1 . . . A 26 VAL CA . 18282 1 210 . 1 1 25 25 VAL CB C 13 33.9199 0.101 . 1 . . . A 26 VAL CB . 18282 1 211 . 1 1 25 25 VAL CG1 C 13 20.8328 0.089 . 2 . . . A 26 VAL CG1 . 18282 1 212 . 1 1 25 25 VAL CG2 C 13 21.0333 0.077 . 2 . . . A 26 VAL CG2 . 18282 1 213 . 1 1 25 25 VAL N N 15 120.7640 0.054 . 1 . . . A 26 VAL N . 18282 1 214 . 1 1 26 26 LYS H H 1 8.6081 0.012 . 1 . . . A 27 LYS H . 18282 1 215 . 1 1 26 26 LYS HA H 1 4.1154 0.02 . 1 . . . A 27 LYS HA . 18282 1 216 . 1 1 26 26 LYS HB3 H 1 1.6613 0.005 . 2 . . . A 27 LYS HB3 . 18282 1 217 . 1 1 26 26 LYS HG3 H 1 1.5016 0.028 . 2 . . . A 27 LYS HG3 . 18282 1 218 . 1 1 26 26 LYS HD3 H 1 1.7068 0.006 . 2 . . . A 27 LYS HD3 . 18282 1 219 . 1 1 26 26 LYS HE3 H 1 2.9519 0.02 . 2 . . . A 27 LYS HE3 . 18282 1 220 . 1 1 26 26 LYS CA C 13 55.2106 0.5 . 1 . . . A 27 LYS CA . 18282 1 221 . 1 1 26 26 LYS CB C 13 31.9296 0.137 . 1 . . . A 27 LYS CB . 18282 1 222 . 1 1 26 26 LYS CG C 13 24.5209 0.173 . 1 . . . A 27 LYS CG . 18282 1 223 . 1 1 26 26 LYS CD C 13 28.9923 0.052 . 1 . . . A 27 LYS CD . 18282 1 224 . 1 1 26 26 LYS CE C 13 41.8198 0.5 . 1 . . . A 27 LYS CE . 18282 1 225 . 1 1 26 26 LYS N N 15 125.7074 0.059 . 1 . . . A 27 LYS N . 18282 1 226 . 1 1 27 27 TYR CA C 13 56.4183 0.5 . 1 . . . A 28 TYR CA . 18282 1 227 . 1 1 27 27 TYR CB C 13 37.0365 0.5 . 1 . . . A 28 TYR CB . 18282 1 228 . 1 1 28 28 ALA H H 1 8.3261 0.004 . 1 . . . A 29 ALA H . 18282 1 229 . 1 1 28 28 ALA HA H 1 3.7118 0.004 . 1 . . . A 29 ALA HA . 18282 1 230 . 1 1 28 28 ALA HB1 H 1 1.2311 0.008 . 1 . . . A 29 ALA HB1 . 18282 1 231 . 1 1 28 28 ALA HB2 H 1 1.2311 0.008 . 1 . . . A 29 ALA HB2 . 18282 1 232 . 1 1 28 28 ALA HB3 H 1 1.2311 0.008 . 1 . . . A 29 ALA HB3 . 18282 1 233 . 1 1 28 28 ALA C C 13 180.2103 0.5 . 1 . . . A 29 ALA C . 18282 1 234 . 1 1 28 28 ALA CA C 13 54.9114 0.041 . 1 . . . A 29 ALA CA . 18282 1 235 . 1 1 28 28 ALA CB C 13 18.0337 0.069 . 1 . . . A 29 ALA CB . 18282 1 236 . 1 1 28 28 ALA N N 15 120.7117 0.148 . 1 . . . A 29 ALA N . 18282 1 237 . 1 1 29 29 ASP H H 1 6.9131 0.024 . 1 . . . A 30 ASP H . 18282 1 238 . 1 1 29 29 ASP HA H 1 4.3788 0.013 . 1 . . . A 30 ASP HA . 18282 1 239 . 1 1 29 29 ASP HB3 H 1 2.7081 0.029 . 2 . . . A 30 ASP HB3 . 18282 1 240 . 1 1 29 29 ASP C C 13 178.4274 0.5 . 1 . . . A 30 ASP C . 18282 1 241 . 1 1 29 29 ASP CA C 13 56.4591 0.5 . 1 . . . A 30 ASP CA . 18282 1 242 . 1 1 29 29 ASP CB C 13 39.9617 0.011 . 1 . . . A 30 ASP CB . 18282 1 243 . 1 1 29 29 ASP N N 15 117.1657 0.088 . 1 . . . A 30 ASP N . 18282 1 244 . 1 1 30 30 LEU H H 1 7.5433 0.024 . 1 . . . A 31 LEU H . 18282 1 245 . 1 1 30 30 LEU HA H 1 3.4908 0.009 . 1 . . . A 31 LEU HA . 18282 1 246 . 1 1 30 30 LEU HG H 1 0.5948 0.006 . 1 . . . A 31 LEU HG . 18282 1 247 . 1 1 30 30 LEU HD21 H 1 0.5616 0.011 . 1 . . . A 31 LEU HD21 . 18282 1 248 . 1 1 30 30 LEU HD22 H 1 0.5616 0.011 . 1 . . . A 31 LEU HD21 . 18282 1 249 . 1 1 30 30 LEU HD23 H 1 0.5616 0.011 . 1 . . . A 31 LEU HD21 . 18282 1 250 . 1 1 30 30 LEU CA C 13 56.8413 0.076 . 1 . . . A 31 LEU CA . 18282 1 251 . 1 1 30 30 LEU CB C 13 40.8880 0.159 . 1 . . . A 31 LEU CB . 18282 1 252 . 1 1 30 30 LEU CG C 13 25.4690 0.064 . 1 . . . A 31 LEU CG . 18282 1 253 . 1 1 30 30 LEU CD2 C 13 23.7594 0.105 . 2 . . . A 31 LEU CD2 . 18282 1 254 . 1 1 30 30 LEU N N 15 123.1045 0.07 . 1 . . . A 31 LEU N . 18282 1 255 . 1 1 31 31 LEU HA H 1 3.6110 0.009 . 1 . . . A 32 LEU HA . 18282 1 256 . 1 1 31 31 LEU HB3 H 1 1.3068 0.01 . 2 . . . A 32 LEU HB3 . 18282 1 257 . 1 1 31 31 LEU HG H 1 0.8029 0.014 . 1 . . . A 32 LEU HG . 18282 1 258 . 1 1 31 31 LEU C C 13 179.1197 0.5 . 1 . . . A 32 LEU C . 18282 1 259 . 1 1 31 31 LEU CA C 13 58.1028 0.084 . 1 . . . A 32 LEU CA . 18282 1 260 . 1 1 31 31 LEU CB C 13 40.5936 0.127 . 1 . . . A 32 LEU CB . 18282 1 261 . 1 1 31 31 LEU CG C 13 25.4037 0.17 . 1 . . . A 32 LEU CG . 18282 1 262 . 1 1 31 31 LEU CD2 C 13 21.7343 0.105 . 2 . . . A 32 LEU CD2 . 18282 1 263 . 1 1 32 32 LYS H H 1 7.1890 0.033 . 1 . . . A 33 LYS H . 18282 1 264 . 1 1 32 32 LYS HA H 1 4.2017 0.018 . 1 . . . A 33 LYS HA . 18282 1 265 . 1 1 32 32 LYS HB3 H 1 1.9095 0.009 . 2 . . . A 33 LYS HB3 . 18282 1 266 . 1 1 32 32 LYS C C 13 180.0445 0.5 . 1 . . . A 33 LYS C . 18282 1 267 . 1 1 32 32 LYS CA C 13 59.0808 0.088 . 1 . . . A 33 LYS CA . 18282 1 268 . 1 1 32 32 LYS CB C 13 31.7349 0.101 . 1 . . . A 33 LYS CB . 18282 1 269 . 1 1 32 32 LYS N N 15 118.0740 0.054 . 1 . . . A 33 LYS N . 18282 1 270 . 1 1 33 33 PHE H H 1 7.7684 0.035 . 1 . . . A 34 PHE H . 18282 1 271 . 1 1 33 33 PHE HB3 H 1 3.1509 0.02 . 2 . . . A 34 PHE HB3 . 18282 1 272 . 1 1 33 33 PHE HD1 H 1 6.8119 0.004 . 3 . . . A 34 PHE HD1 . 18282 1 273 . 1 1 33 33 PHE HD2 H 1 6.8119 0.004 . 3 . . . A 34 PHE HD2 . 18282 1 274 . 1 1 33 33 PHE HE1 H 1 7.0015 0.011 . 3 . . . A 34 PHE HE1 . 18282 1 275 . 1 1 33 33 PHE HE2 H 1 7.0015 0.011 . 3 . . . A 34 PHE HE2 . 18282 1 276 . 1 1 33 33 PHE CA C 13 60.4024 0.5 . 1 . . . A 34 PHE CA . 18282 1 277 . 1 1 33 33 PHE N N 15 122.9774 0.027 . 1 . . . A 34 PHE N . 18282 1 278 . 1 1 34 34 PHE HA H 1 3.7996 0.025 . 1 . . . A 35 PHE HA . 18282 1 279 . 1 1 34 34 PHE HB3 H 1 2.8974 0.05 . 2 . . . A 35 PHE HB3 . 18282 1 280 . 1 1 34 34 PHE HD1 H 1 6.9330 0.012 . 3 . . . A 35 PHE HD1 . 18282 1 281 . 1 1 34 34 PHE HD2 H 1 6.9330 0.012 . 3 . . . A 35 PHE HD2 . 18282 1 282 . 1 1 34 34 PHE HE1 H 1 6.6371 0.035 . 3 . . . A 35 PHE HE1 . 18282 1 283 . 1 1 34 34 PHE HE2 H 1 6.6371 0.035 . 3 . . . A 35 PHE HE2 . 18282 1 284 . 1 1 34 34 PHE C C 13 176.3545 0.5 . 1 . . . A 35 PHE C . 18282 1 285 . 1 1 34 34 PHE CA C 13 61.8128 0.104 . 1 . . . A 35 PHE CA . 18282 1 286 . 1 1 34 34 PHE CB C 13 37.1645 0.139 . 1 . . . A 35 PHE CB . 18282 1 287 . 1 1 35 35 ASP H H 1 8.3378 0.021 . 1 . . . A 36 ASP H . 18282 1 288 . 1 1 35 35 ASP C C 13 177.0871 0.5 . 1 . . . A 36 ASP C . 18282 1 289 . 1 1 35 35 ASP CA C 13 58.2784 0.5 . 1 . . . A 36 ASP CA . 18282 1 290 . 1 1 35 35 ASP CB C 13 39.5781 0.5 . 1 . . . A 36 ASP CB . 18282 1 291 . 1 1 35 35 ASP N N 15 119.9685 0.06 . 1 . . . A 36 ASP N . 18282 1 292 . 1 1 36 36 PHE H H 1 7.8596 0.012 . 1 . . . A 37 PHE H . 18282 1 293 . 1 1 36 36 PHE HB3 H 1 2.7683 0.01 . 2 . . . A 37 PHE HB3 . 18282 1 294 . 1 1 36 36 PHE HD1 H 1 7.5396 0.011 . 3 . . . A 37 PHE HD1 . 18282 1 295 . 1 1 36 36 PHE HD2 H 1 7.5396 0.011 . 3 . . . A 37 PHE HD2 . 18282 1 296 . 1 1 36 36 PHE C C 13 178.7880 0.5 . 1 . . . A 37 PHE C . 18282 1 297 . 1 1 36 36 PHE CA C 13 61.4159 0.18 . 1 . . . A 37 PHE CA . 18282 1 298 . 1 1 36 36 PHE CB C 13 38.3689 0.5 . 1 . . . A 37 PHE CB . 18282 1 299 . 1 1 36 36 PHE N N 15 122.9009 0.079 . 1 . . . A 37 PHE N . 18282 1 300 . 1 1 37 37 VAL H H 1 8.4514 0.015 . 1 . . . A 38 VAL H . 18282 1 301 . 1 1 37 37 VAL HA H 1 3.0996 0.02 . 1 . . . A 38 VAL HA . 18282 1 302 . 1 1 37 37 VAL HB H 1 2.3065 0.009 . 1 . . . A 38 VAL HB . 18282 1 303 . 1 1 37 37 VAL HG11 H 1 0.6985 0.008 . 2 . . . A 38 VAL HG11 . 18282 1 304 . 1 1 37 37 VAL HG12 H 1 0.6985 0.008 . 2 . . . A 38 VAL HG12 . 18282 1 305 . 1 1 37 37 VAL HG13 H 1 0.6985 0.008 . 2 . . . A 38 VAL HG13 . 18282 1 306 . 1 1 37 37 VAL HG21 H 1 0.5095 0.006 . 2 . . . A 38 VAL HG21 . 18282 1 307 . 1 1 37 37 VAL HG22 H 1 0.5095 0.006 . 2 . . . A 38 VAL HG22 . 18282 1 308 . 1 1 37 37 VAL HG23 H 1 0.5095 0.006 . 2 . . . A 38 VAL HG23 . 18282 1 309 . 1 1 37 37 VAL C C 13 176.1472 0.5 . 1 . . . A 38 VAL C . 18282 1 310 . 1 1 37 37 VAL CA C 13 67.1533 0.135 . 1 . . . A 38 VAL CA . 18282 1 311 . 1 1 37 37 VAL CB C 13 30.6248 0.086 . 1 . . . A 38 VAL CB . 18282 1 312 . 1 1 37 37 VAL CG1 C 13 23.7707 0.104 . 2 . . . A 38 VAL CG1 . 18282 1 313 . 1 1 37 37 VAL CG2 C 13 20.9663 0.084 . 2 . . . A 38 VAL CG2 . 18282 1 314 . 1 1 37 37 VAL N N 15 122.3286 0.037 . 1 . . . A 38 VAL N . 18282 1 315 . 1 1 38 38 LYS H H 1 7.5808 0.015 . 1 . . . A 39 LYS H . 18282 1 316 . 1 1 38 38 LYS HA H 1 3.4725 0.016 . 1 . . . A 39 LYS HA . 18282 1 317 . 1 1 38 38 LYS HB3 H 1 2.0096 0.004 . 2 . . . A 39 LYS HB3 . 18282 1 318 . 1 1 38 38 LYS HG3 H 1 1.4033 0.02 . 2 . . . A 39 LYS HG3 . 18282 1 319 . 1 1 38 38 LYS HD3 H 1 1.5804 0.02 . 2 . . . A 39 LYS HD3 . 18282 1 320 . 1 1 38 38 LYS HE3 H 1 2.9545 0.005 . 2 . . . A 39 LYS HE3 . 18282 1 321 . 1 1 38 38 LYS C C 13 176.3606 0.5 . 1 . . . A 39 LYS C . 18282 1 322 . 1 1 38 38 LYS CA C 13 59.5192 0.098 . 1 . . . A 39 LYS CA . 18282 1 323 . 1 1 38 38 LYS CB C 13 31.6278 0.075 . 1 . . . A 39 LYS CB . 18282 1 324 . 1 1 38 38 LYS CG C 13 24.7511 0.123 . 1 . . . A 39 LYS CG . 18282 1 325 . 1 1 38 38 LYS CD C 13 29.0573 0.168 . 1 . . . A 39 LYS CD . 18282 1 326 . 1 1 38 38 LYS CE C 13 41.9340 0.5 . 1 . . . A 39 LYS CE . 18282 1 327 . 1 1 38 38 LYS N N 15 118.8366 0.111 . 1 . . . A 39 LYS N . 18282 1 328 . 1 1 39 39 ASP H H 1 8.0520 0.006 . 1 . . . A 40 ASP H . 18282 1 329 . 1 1 39 39 ASP HA H 1 4.2605 0.03 . 1 . . . A 40 ASP HA . 18282 1 330 . 1 1 39 39 ASP HB3 H 1 2.6198 0.011 . 2 . . . A 40 ASP HB3 . 18282 1 331 . 1 1 39 39 ASP CA C 13 56.5797 0.117 . 1 . . . A 40 ASP CA . 18282 1 332 . 1 1 39 39 ASP CB C 13 40.9771 0.165 . 1 . . . A 40 ASP CB . 18282 1 333 . 1 1 39 39 ASP N N 15 116.2105 0.036 . 1 . . . A 40 ASP N . 18282 1 334 . 1 1 40 40 THR H H 1 7.2318 0.05 . 1 . . . A 41 THR H . 18282 1 335 . 1 1 40 40 THR HG1 H 1 6.1414 0.007 . 1 . . . A 41 THR HG1 . 18282 1 336 . 1 1 40 40 THR C C 13 174.5589 0.5 . 1 . . . A 41 THR C . 18282 1 337 . 1 1 40 40 THR N N 15 109.2148 0.5 . 1 . . . A 41 THR N . 18282 1 338 . 1 1 41 41 CYS H H 1 7.1974 0.006 . 1 . . . A 42 CYS H . 18282 1 339 . 1 1 41 41 CYS CA C 13 55.8649 0.5 . 1 . . . A 42 CYS CA . 18282 1 340 . 1 1 41 41 CYS CB C 13 28.4998 0.5 . 1 . . . A 42 CYS CB . 18282 1 341 . 1 1 41 41 CYS N N 15 117.9274 0.072 . 1 . . . A 42 CYS N . 18282 1 342 . 1 1 42 42 PRO HA H 1 3.9872 0.031 . 1 . . . A 43 PRO HA . 18282 1 343 . 1 1 42 42 PRO HB3 H 1 2.4449 0.033 . 2 . . . A 43 PRO HB3 . 18282 1 344 . 1 1 42 42 PRO HG3 H 1 2.0897 0.024 . 2 . . . A 43 PRO HG3 . 18282 1 345 . 1 1 42 42 PRO HD3 H 1 3.9048 0.034 . 2 . . . A 43 PRO HD3 . 18282 1 346 . 1 1 42 42 PRO C C 13 176.6875 0.5 . 1 . . . A 43 PRO C . 18282 1 347 . 1 1 42 42 PRO CA C 13 65.2060 0.126 . 1 . . . A 43 PRO CA . 18282 1 348 . 1 1 42 42 PRO CB C 13 30.7673 0.176 . 1 . . . A 43 PRO CB . 18282 1 349 . 1 1 42 42 PRO CG C 13 27.1767 0.068 . 1 . . . A 43 PRO CG . 18282 1 350 . 1 1 42 42 PRO CD C 13 50.5045 0.226 . 1 . . . A 43 PRO CD . 18282 1 351 . 1 1 43 43 TRP H H 1 6.6320 0.006 . 1 . . . A 44 TRP H . 18282 1 352 . 1 1 43 43 TRP HA H 1 4.3606 0.042 . 1 . . . A 44 TRP HA . 18282 1 353 . 1 1 43 43 TRP HE1 H 1 9.9586 0.014 . 1 . . . A 44 TRP HE1 . 18282 1 354 . 1 1 43 43 TRP HE3 H 1 7.4869 0.014 . 1 . . . A 44 TRP HE3 . 18282 1 355 . 1 1 43 43 TRP HZ2 H 1 7.0417 0.05 . 1 . . . A 44 TRP HZ2 . 18282 1 356 . 1 1 43 43 TRP HZ3 H 1 6.7939 0.05 . 1 . . . A 44 TRP HZ3 . 18282 1 357 . 1 1 43 43 TRP C C 13 176.9815 0.5 . 1 . . . A 44 TRP C . 18282 1 358 . 1 1 43 43 TRP CA C 13 61.7580 0.024 . 1 . . . A 44 TRP CA . 18282 1 359 . 1 1 43 43 TRP CB C 13 27.7708 0.039 . 1 . . . A 44 TRP CB . 18282 1 360 . 1 1 43 43 TRP N N 15 113.8053 0.043 . 1 . . . A 44 TRP N . 18282 1 361 . 1 1 43 43 TRP NE1 N 15 128.3779 0.5 . 1 . . . A 44 TRP NE1 . 18282 1 362 . 1 1 44 44 PHE H H 1 7.3020 0.007 . 1 . . . A 45 PHE H . 18282 1 363 . 1 1 44 44 PHE HA H 1 4.0434 0.012 . 1 . . . A 45 PHE HA . 18282 1 364 . 1 1 44 44 PHE HD1 H 1 6.7849 0.014 . 3 . . . A 45 PHE HD1 . 18282 1 365 . 1 1 44 44 PHE HD2 H 1 6.7849 0.014 . 3 . . . A 45 PHE HD2 . 18282 1 366 . 1 1 44 44 PHE HE1 H 1 6.9323 0.05 . 3 . . . A 45 PHE HE1 . 18282 1 367 . 1 1 44 44 PHE HE2 H 1 6.9323 0.05 . 3 . . . A 45 PHE HE2 . 18282 1 368 . 1 1 44 44 PHE CA C 13 62.9901 0.104 . 1 . . . A 45 PHE CA . 18282 1 369 . 1 1 44 44 PHE CB C 13 35.1087 0.5 . 1 . . . A 45 PHE CB . 18282 1 370 . 1 1 44 44 PHE N N 15 123.0188 0.039 . 1 . . . A 45 PHE N . 18282 1 371 . 1 1 45 45 PRO HA H 1 4.0146 0.009 . 1 . . . A 46 PRO HA . 18282 1 372 . 1 1 45 45 PRO HB3 H 1 2.5579 0.05 . 2 . . . A 46 PRO HB3 . 18282 1 373 . 1 1 45 45 PRO HG3 H 1 2.0726 0.031 . 2 . . . A 46 PRO HG3 . 18282 1 374 . 1 1 45 45 PRO HD3 H 1 3.3689 0.01 . 2 . . . A 46 PRO HD3 . 18282 1 375 . 1 1 45 45 PRO C C 13 176.4621 0.5 . 1 . . . A 46 PRO C . 18282 1 376 . 1 1 45 45 PRO CA C 13 64.5824 0.117 . 1 . . . A 46 PRO CA . 18282 1 377 . 1 1 45 45 PRO CB C 13 30.2540 0.5 . 1 . . . A 46 PRO CB . 18282 1 378 . 1 1 45 45 PRO CG C 13 27.8387 0.5 . 1 . . . A 46 PRO CG . 18282 1 379 . 1 1 45 45 PRO CD C 13 49.2874 0.12 . 1 . . . A 46 PRO CD . 18282 1 380 . 1 1 46 46 GLN H H 1 6.5442 0.026 . 1 . . . A 47 GLN H . 18282 1 381 . 1 1 46 46 GLN HA H 1 3.9405 0.005 . 1 . . . A 47 GLN HA . 18282 1 382 . 1 1 46 46 GLN HB3 H 1 2.1064 0.005 . 2 . . . A 47 GLN HB3 . 18282 1 383 . 1 1 46 46 GLN C C 13 177.2338 0.5 . 1 . . . A 47 GLN C . 18282 1 384 . 1 1 46 46 GLN CA C 13 58.3283 0.167 . 1 . . . A 47 GLN CA . 18282 1 385 . 1 1 46 46 GLN CB C 13 28.4713 0.196 . 1 . . . A 47 GLN CB . 18282 1 386 . 1 1 46 46 GLN CG C 13 33.7498 0.5 . 1 . . . A 47 GLN CG . 18282 1 387 . 1 1 46 46 GLN N N 15 114.4041 0.183 . 1 . . . A 47 GLN N . 18282 1 388 . 1 1 47 47 GLU H H 1 7.7098 0.01 . 1 . . . A 48 GLU H . 18282 1 389 . 1 1 47 47 GLU HA H 1 4.0853 0.012 . 1 . . . A 48 GLU HA . 18282 1 390 . 1 1 47 47 GLU HB3 H 1 2.1316 0.035 . 2 . . . A 48 GLU HB3 . 18282 1 391 . 1 1 47 47 GLU HG3 H 1 2.5563 0.014 . 2 . . . A 48 GLU HG3 . 18282 1 392 . 1 1 47 47 GLU C C 13 179.1303 0.5 . 1 . . . A 48 GLU C . 18282 1 393 . 1 1 47 47 GLU CA C 13 58.2152 0.139 . 1 . . . A 48 GLU CA . 18282 1 394 . 1 1 47 47 GLU CB C 13 29.2472 0.1 . 1 . . . A 48 GLU CB . 18282 1 395 . 1 1 47 47 GLU CG C 13 33.5324 0.5 . 1 . . . A 48 GLU CG . 18282 1 396 . 1 1 47 47 GLU N N 15 117.3559 0.057 . 1 . . . A 48 GLU N . 18282 1 397 . 1 1 48 48 GLY H H 1 7.2959 0.013 . 1 . . . A 49 GLY H . 18282 1 398 . 1 1 48 48 GLY HA3 H 1 3.5773 0.05 . 2 . . . A 49 GLY HA3 . 18282 1 399 . 1 1 48 48 GLY C C 13 171.0062 0.5 . 1 . . . A 49 GLY C . 18282 1 400 . 1 1 48 48 GLY CA C 13 47.0854 0.016 . 1 . . . A 49 GLY CA . 18282 1 401 . 1 1 48 48 GLY N N 15 105.4558 0.073 . 1 . . . A 49 GLY N . 18282 1 402 . 1 1 49 49 THR H H 1 7.5991 0.006 . 1 . . . A 50 THR H . 18282 1 403 . 1 1 49 49 THR HA H 1 4.2476 0.02 . 1 . . . A 50 THR HA . 18282 1 404 . 1 1 49 49 THR HB H 1 3.5107 0.008 . 1 . . . A 50 THR HB . 18282 1 405 . 1 1 49 49 THR HG21 H 1 1.1348 0.025 . 1 . . . A 50 THR HG21 . 18282 1 406 . 1 1 49 49 THR HG22 H 1 1.1348 0.025 . 1 . . . A 50 THR HG22 . 18282 1 407 . 1 1 49 49 THR HG23 H 1 1.1348 0.025 . 1 . . . A 50 THR HG23 . 18282 1 408 . 1 1 49 49 THR CA C 13 61.8302 0.088 . 1 . . . A 50 THR CA . 18282 1 409 . 1 1 49 49 THR CB C 13 70.6924 0.184 . 1 . . . A 50 THR CB . 18282 1 410 . 1 1 49 49 THR CG2 C 13 20.4543 0.5 . 1 . . . A 50 THR CG2 . 18282 1 411 . 1 1 49 49 THR N N 15 114.0149 0.087 . 1 . . . A 50 THR N . 18282 1 412 . 1 1 50 50 ILE HA H 1 4.1350 0.019 . 1 . . . A 51 ILE HA . 18282 1 413 . 1 1 50 50 ILE HB H 1 1.9859 0.011 . 1 . . . A 51 ILE HB . 18282 1 414 . 1 1 50 50 ILE HG13 H 1 1.2655 0.011 . 2 . . . A 51 ILE HG13 . 18282 1 415 . 1 1 50 50 ILE HG21 H 1 0.6242 0.011 . 1 . . . A 51 ILE HG21 . 18282 1 416 . 1 1 50 50 ILE HG22 H 1 0.6242 0.011 . 1 . . . A 51 ILE HG22 . 18282 1 417 . 1 1 50 50 ILE HG23 H 1 0.6242 0.011 . 1 . . . A 51 ILE HG23 . 18282 1 418 . 1 1 50 50 ILE HD11 H 1 0.6223 0.014 . 1 . . . A 51 ILE HD11 . 18282 1 419 . 1 1 50 50 ILE HD12 H 1 0.6223 0.014 . 1 . . . A 51 ILE HD12 . 18282 1 420 . 1 1 50 50 ILE HD13 H 1 0.6223 0.014 . 1 . . . A 51 ILE HD13 . 18282 1 421 . 1 1 50 50 ILE C C 13 172.6078 0.5 . 1 . . . A 51 ILE C . 18282 1 422 . 1 1 50 50 ILE CA C 13 59.0750 0.181 . 1 . . . A 51 ILE CA . 18282 1 423 . 1 1 50 50 ILE CB C 13 35.4159 0.131 . 1 . . . A 51 ILE CB . 18282 1 424 . 1 1 50 50 ILE CG1 C 13 26.5168 0.135 . 1 . . . A 51 ILE CG1 . 18282 1 425 . 1 1 50 50 ILE CG2 C 13 17.7612 0.189 . 1 . . . A 51 ILE CG2 . 18282 1 426 . 1 1 50 50 ILE CD1 C 13 12.4797 0.105 . 1 . . . A 51 ILE CD1 . 18282 1 427 . 1 1 51 51 ASP H H 1 7.1761 0.026 . 1 . . . A 52 ASP H . 18282 1 428 . 1 1 51 51 ASP HA H 1 4.6249 0.014 . 1 . . . A 52 ASP HA . 18282 1 429 . 1 1 51 51 ASP HB3 H 1 2.7215 0.005 . 2 . . . A 52 ASP HB3 . 18282 1 430 . 1 1 51 51 ASP C C 13 175.7700 0.5 . 1 . . . A 52 ASP C . 18282 1 431 . 1 1 51 51 ASP CA C 13 51.6342 0.164 . 1 . . . A 52 ASP CA . 18282 1 432 . 1 1 51 51 ASP CB C 13 42.5280 0.5 . 1 . . . A 52 ASP CB . 18282 1 433 . 1 1 51 51 ASP N N 15 121.8586 0.174 . 1 . . . A 52 ASP N . 18282 1 434 . 1 1 52 52 ILE H H 1 8.7774 0.018 . 1 . . . A 53 ILE H . 18282 1 435 . 1 1 52 52 ILE HA H 1 4.1499 0.014 . 1 . . . A 53 ILE HA . 18282 1 436 . 1 1 52 52 ILE HB H 1 1.9414 0.021 . 1 . . . A 53 ILE HB . 18282 1 437 . 1 1 52 52 ILE HG13 H 1 1.5550 0.010 . 2 . . . A 53 ILE HG13 . 18282 1 438 . 1 1 52 52 ILE HG21 H 1 1.0553 0.007 . 1 . . . A 53 ILE HG21 . 18282 1 439 . 1 1 52 52 ILE HG22 H 1 1.0553 0.007 . 1 . . . A 53 ILE HG22 . 18282 1 440 . 1 1 52 52 ILE HG23 H 1 1.0553 0.007 . 1 . . . A 53 ILE HG23 . 18282 1 441 . 1 1 52 52 ILE HD11 H 1 0.9821 0.02 . 1 . . . A 53 ILE HD11 . 18282 1 442 . 1 1 52 52 ILE HD12 H 1 0.9821 0.02 . 1 . . . A 53 ILE HD12 . 18282 1 443 . 1 1 52 52 ILE HD13 H 1 0.9821 0.02 . 1 . . . A 53 ILE HD13 . 18282 1 444 . 1 1 52 52 ILE C C 13 176.9611 0.5 . 1 . . . A 53 ILE C . 18282 1 445 . 1 1 52 52 ILE CA C 13 61.8992 0.117 . 1 . . . A 53 ILE CA . 18282 1 446 . 1 1 52 52 ILE CB C 13 37.7003 0.5 . 1 . . . A 53 ILE CB . 18282 1 447 . 1 1 52 52 ILE CG1 C 13 28.3247 0.11 . 1 . . . A 53 ILE CG1 . 18282 1 448 . 1 1 52 52 ILE CG2 C 13 17.9641 0.091 . 1 . . . A 53 ILE CG2 . 18282 1 449 . 1 1 52 52 ILE CD1 C 13 13.3700 0.11 . 1 . . . A 53 ILE CD1 . 18282 1 450 . 1 1 52 52 ILE N N 15 119.5492 0.071 . 1 . . . A 53 ILE N . 18282 1 451 . 1 1 53 53 LYS H H 1 8.1061 0.01 . 1 . . . A 54 LYS H . 18282 1 452 . 1 1 53 53 LYS HA H 1 4.1163 0.005 . 1 . . . A 54 LYS HA . 18282 1 453 . 1 1 53 53 LYS HB3 H 1 1.9073 0.011 . 2 . . . A 54 LYS HB3 . 18282 1 454 . 1 1 53 53 LYS C C 13 180.4481 0.5 . 1 . . . A 54 LYS C . 18282 1 455 . 1 1 53 53 LYS CA C 13 59.9339 0.087 . 1 . . . A 54 LYS CA . 18282 1 456 . 1 1 53 53 LYS CB C 13 31.8750 0.5 . 1 . . . A 54 LYS CB . 18282 1 457 . 1 1 53 53 LYS CG C 13 24.9421 0.5 . 1 . . . A 54 LYS CG . 18282 1 458 . 1 1 53 53 LYS CD C 13 29.2171 0.5 . 1 . . . A 54 LYS CD . 18282 1 459 . 1 1 53 53 LYS CE C 13 41.9354 0.5 . 1 . . . A 54 LYS CE . 18282 1 460 . 1 1 53 53 LYS N N 15 123.5146 0.048 . 1 . . . A 54 LYS N . 18282 1 461 . 1 1 54 54 ARG H H 1 9.1829 0.004 . 1 . . . A 55 ARG H . 18282 1 462 . 1 1 54 54 ARG HA H 1 4.4220 0.003 . 1 . . . A 55 ARG HA . 18282 1 463 . 1 1 54 54 ARG HG3 H 1 1.4270 0.031 . 2 . . . A 55 ARG HG3 . 18282 1 464 . 1 1 54 54 ARG C C 13 179.1585 0.5 . 1 . . . A 55 ARG C . 18282 1 465 . 1 1 54 54 ARG CA C 13 59.7259 0.117 . 1 . . . A 55 ARG CA . 18282 1 466 . 1 1 54 54 ARG N N 15 120.3706 0.087 . 1 . . . A 55 ARG N . 18282 1 467 . 1 1 55 55 TRP H H 1 8.9267 0.009 . 1 . . . A 56 TRP H . 18282 1 468 . 1 1 55 55 TRP HA H 1 4.7473 0.005 . 1 . . . A 56 TRP HA . 18282 1 469 . 1 1 55 55 TRP HB3 H 1 3.3082 0.015 . 2 . . . A 56 TRP HB3 . 18282 1 470 . 1 1 55 55 TRP HZ2 H 1 7.2699 0.04 . 1 . . . A 56 TRP HZ2 . 18282 1 471 . 1 1 55 55 TRP HZ3 H 1 6.6552 0.032 . 1 . . . A 56 TRP HZ3 . 18282 1 472 . 1 1 55 55 TRP HH2 H 1 7.0336 0.049 . 1 . . . A 56 TRP HH2 . 18282 1 473 . 1 1 55 55 TRP C C 13 179.9542 0.5 . 1 . . . A 56 TRP C . 18282 1 474 . 1 1 55 55 TRP CA C 13 60.1047 0.077 . 1 . . . A 56 TRP CA . 18282 1 475 . 1 1 55 55 TRP CB C 13 29.9971 0.5 . 1 . . . A 56 TRP CB . 18282 1 476 . 1 1 55 55 TRP N N 15 120.7552 0.082 . 1 . . . A 56 TRP N . 18282 1 477 . 1 1 56 56 ARG H H 1 9.2205 0.03 . 1 . . . A 57 ARG H . 18282 1 478 . 1 1 56 56 ARG HA H 1 4.4056 0.006 . 1 . . . A 57 ARG HA . 18282 1 479 . 1 1 56 56 ARG HB3 H 1 2.1782 0.006 . 1 . . . A 57 ARG HB3 . 18282 1 480 . 1 1 56 56 ARG C C 13 178.1012 0.5 . 1 . . . A 57 ARG C . 18282 1 481 . 1 1 56 56 ARG CA C 13 60.1984 0.121 . 1 . . . A 57 ARG CA . 18282 1 482 . 1 1 56 56 ARG CB C 13 29.5855 0.109 . 1 . . . A 57 ARG CB . 18282 1 483 . 1 1 56 56 ARG N N 15 122.1943 0.111 . 1 . . . A 57 ARG N . 18282 1 484 . 1 1 57 57 ARG H H 1 7.6053 0.002 . 1 . . . A 58 ARG H . 18282 1 485 . 1 1 57 57 ARG HA H 1 4.1858 0.003 . 1 . . . A 58 ARG HA . 18282 1 486 . 1 1 57 57 ARG HB3 H 1 2.1913 0.013 . 2 . . . A 58 ARG HB3 . 18282 1 487 . 1 1 57 57 ARG C C 13 179.4449 0.5 . 1 . . . A 58 ARG C . 18282 1 488 . 1 1 57 57 ARG CA C 13 59.8320 0.1 . 1 . . . A 58 ARG CA . 18282 1 489 . 1 1 57 57 ARG CB C 13 29.7534 0.059 . 1 . . . A 58 ARG CB . 18282 1 490 . 1 1 57 57 ARG N N 15 120.6744 0.056 . 1 . . . A 58 ARG N . 18282 1 491 . 1 1 58 58 VAL H H 1 7.8188 0.007 . 1 . . . A 59 VAL H . 18282 1 492 . 1 1 58 58 VAL HA H 1 3.6752 0.005 . 1 . . . A 59 VAL HA . 18282 1 493 . 1 1 58 58 VAL HB H 1 1.4889 0.031 . 1 . . . A 59 VAL HB . 18282 1 494 . 1 1 58 58 VAL HG11 H 1 -0.4147 0.006 . 2 . . . A 59 VAL HG11 . 18282 1 495 . 1 1 58 58 VAL HG12 H 1 -0.4147 0.006 . 2 . . . A 59 VAL HG12 . 18282 1 496 . 1 1 58 58 VAL HG13 H 1 -0.4147 0.006 . 2 . . . A 59 VAL HG13 . 18282 1 497 . 1 1 58 58 VAL HG21 H 1 0.4454 0.009 . 2 . . . A 59 VAL HG21 . 18282 1 498 . 1 1 58 58 VAL HG22 H 1 0.4454 0.009 . 2 . . . A 59 VAL HG22 . 18282 1 499 . 1 1 58 58 VAL HG23 H 1 0.4454 0.009 . 2 . . . A 59 VAL HG23 . 18282 1 500 . 1 1 58 58 VAL C C 13 176.5648 0.5 . 1 . . . A 59 VAL C . 18282 1 501 . 1 1 58 58 VAL CA C 13 65.9197 0.1 . 1 . . . A 59 VAL CA . 18282 1 502 . 1 1 58 58 VAL CB C 13 30.7850 0.059 . 1 . . . A 59 VAL CB . 18282 1 503 . 1 1 58 58 VAL CG1 C 13 22.7347 0.088 . 2 . . . A 59 VAL CG1 . 18282 1 504 . 1 1 58 58 VAL CG2 C 13 20.4342 0.073 . 2 . . . A 59 VAL CG2 . 18282 1 505 . 1 1 58 58 VAL N N 15 121.8328 0.081 . 1 . . . A 59 VAL N . 18282 1 506 . 1 1 59 59 GLY H H 1 7.5404 0.01 . 1 . . . A 60 GLY H . 18282 1 507 . 1 1 59 59 GLY HA2 H 1 4.3121 0.05 . 2 . . . A 60 GLY HA2 . 18282 1 508 . 1 1 59 59 GLY C C 13 175.9226 0.5 . 1 . . . A 60 GLY C . 18282 1 509 . 1 1 59 59 GLY CA C 13 45.9820 0.5 . 1 . . . A 60 GLY CA . 18282 1 510 . 1 1 59 59 GLY N N 15 106.5213 0.054 . 1 . . . A 60 GLY N . 18282 1 511 . 1 1 60 60 ASP H H 1 8.1972 0.003 . 1 . . . A 61 ASP H . 18282 1 512 . 1 1 60 60 ASP HA H 1 4.2611 0.006 . 1 . . . A 61 ASP HA . 18282 1 513 . 1 1 60 60 ASP HB3 H 1 2.6950 0.016 . 2 . . . A 61 ASP HB3 . 18282 1 514 . 1 1 60 60 ASP C C 13 178.5367 0.5 . 1 . . . A 61 ASP C . 18282 1 515 . 1 1 60 60 ASP CA C 13 56.9068 0.05 . 1 . . . A 61 ASP CA . 18282 1 516 . 1 1 60 60 ASP CB C 13 39.6535 0.058 . 1 . . . A 61 ASP CB . 18282 1 517 . 1 1 60 60 ASP N N 15 123.0655 0.03 . 1 . . . A 61 ASP N . 18282 1 518 . 1 1 61 61 CYS H H 1 7.8581 0.021 . 1 . . . A 62 CYS H . 18282 1 519 . 1 1 61 61 CYS C C 13 177.0825 0.5 . 1 . . . A 62 CYS C . 18282 1 520 . 1 1 61 61 CYS CA C 13 62.3803 0.094 . 1 . . . A 62 CYS CA . 18282 1 521 . 1 1 61 61 CYS CB C 13 26.0109 0.025 . 1 . . . A 62 CYS CB . 18282 1 522 . 1 1 61 61 CYS N N 15 121.0051 0.044 . 1 . . . A 62 CYS N . 18282 1 523 . 1 1 62 62 PHE H H 1 8.5296 0.011 . 1 . . . A 63 PHE H . 18282 1 524 . 1 1 62 62 PHE HA H 1 4.1174 0.011 . 1 . . . A 63 PHE HA . 18282 1 525 . 1 1 62 62 PHE HE1 H 1 7.2582 0.044 . 1 . . . A 63 PHE HE1 . 18282 1 526 . 1 1 62 62 PHE HE2 H 1 7.2582 0.044 . 1 . . . A 63 PHE HE2 . 18282 1 527 . 1 1 62 62 PHE C C 13 178.0811 0.5 . 1 . . . A 63 PHE C . 18282 1 528 . 1 1 62 62 PHE CA C 13 57.8430 0.2 . 1 . . . A 63 PHE CA . 18282 1 529 . 1 1 62 62 PHE CB C 13 36.6052 0.071 . 1 . . . A 63 PHE CB . 18282 1 530 . 1 1 62 62 PHE N N 15 119.3615 0.299 . 1 . . . A 63 PHE N . 18282 1 531 . 1 1 63 63 GLN H H 1 8.2361 0.003 . 1 . . . A 64 GLN H . 18282 1 532 . 1 1 63 63 GLN HA H 1 4.1992 0.011 . 1 . . . A 64 GLN HA . 18282 1 533 . 1 1 63 63 GLN HB2 H 1 2.0111 0.013 . 2 . . . A 64 GLN HB2 . 18282 1 534 . 1 1 63 63 GLN HB3 H 1 2.2092 0.031 . 2 . . . A 64 GLN HB3 . 18282 1 535 . 1 1 63 63 GLN HG3 H 1 2.4708 0.05 . 2 . . . A 64 GLN HG3 . 18282 1 536 . 1 1 63 63 GLN C C 13 177.6451 0.5 . 1 . . . A 64 GLN C . 18282 1 537 . 1 1 63 63 GLN CA C 13 59.0939 0.094 . 1 . . . A 64 GLN CA . 18282 1 538 . 1 1 63 63 GLN CB C 13 28.3372 0.5 . 1 . . . A 64 GLN CB . 18282 1 539 . 1 1 63 63 GLN CG C 13 33.6222 0.134 . 1 . . . A 64 GLN CG . 18282 1 540 . 1 1 63 63 GLN N N 15 118.8290 0.092 . 1 . . . A 64 GLN N . 18282 1 541 . 1 1 64 64 ASP H H 1 8.2569 0.003 . 1 . . . A 65 ASP H . 18282 1 542 . 1 1 64 64 ASP HA H 1 4.4805 0.034 . 1 . . . A 65 ASP HA . 18282 1 543 . 1 1 64 64 ASP HB3 H 1 2.8002 0.014 . 2 . . . A 65 ASP HB3 . 18282 1 544 . 1 1 64 64 ASP CA C 13 57.3008 0.089 . 1 . . . A 65 ASP CA . 18282 1 545 . 1 1 64 64 ASP CB C 13 40.7731 0.149 . 1 . . . A 65 ASP CB . 18282 1 546 . 1 1 64 64 ASP N N 15 120.2340 0.092 . 1 . . . A 65 ASP N . 18282 1 547 . 1 1 65 65 TYR HA H 1 4.5977 0.007 . 1 . . . A 66 TYR HA . 18282 1 548 . 1 1 65 65 TYR HB3 H 1 3.2578 0.038 . 2 . . . A 66 TYR HB3 . 18282 1 549 . 1 1 65 65 TYR HD1 H 1 7.2366 0.035 . 3 . . . A 66 TYR HD1 . 18282 1 550 . 1 1 65 65 TYR HD2 H 1 7.2366 0.035 . 3 . . . A 66 TYR HD2 . 18282 1 551 . 1 1 65 65 TYR HE1 H 1 6.8938 0.05 . 3 . . . A 66 TYR HE1 . 18282 1 552 . 1 1 65 65 TYR HE2 H 1 6.8938 0.05 . 3 . . . A 66 TYR HE2 . 18282 1 553 . 1 1 65 65 TYR C C 13 178.5242 0.5 . 1 . . . A 66 TYR C . 18282 1 554 . 1 1 65 65 TYR CA C 13 60.3546 0.116 . 1 . . . A 66 TYR CA . 18282 1 555 . 1 1 65 65 TYR CB C 13 37.7963 0.018 . 1 . . . A 66 TYR CB . 18282 1 556 . 1 1 66 66 TYR H H 1 9.0831 0.007 . 1 . . . A 67 TYR H . 18282 1 557 . 1 1 66 66 TYR HA H 1 4.0441 0.006 . 1 . . . A 67 TYR HA . 18282 1 558 . 1 1 66 66 TYR HB3 H 1 3.3058 0.039 . 2 . . . A 67 TYR HB3 . 18282 1 559 . 1 1 66 66 TYR HE1 H 1 6.5800 0.025 . 3 . . . A 67 TYR HE1 . 18282 1 560 . 1 1 66 66 TYR HE2 H 1 6.5800 0.025 . 3 . . . A 67 TYR HE2 . 18282 1 561 . 1 1 66 66 TYR C C 13 178.2196 0.5 . 1 . . . A 67 TYR C . 18282 1 562 . 1 1 66 66 TYR CA C 13 61.7261 0.141 . 1 . . . A 67 TYR CA . 18282 1 563 . 1 1 66 66 TYR CB C 13 38.9323 0.127 . 1 . . . A 67 TYR CB . 18282 1 564 . 1 1 66 66 TYR N N 15 122.7411 0.038 . 1 . . . A 67 TYR N . 18282 1 565 . 1 1 67 67 ASN H H 1 8.7964 0.003 . 1 . . . A 68 ASN H . 18282 1 566 . 1 1 67 67 ASN HA H 1 4.3777 0.023 . 1 . . . A 68 ASN HA . 18282 1 567 . 1 1 67 67 ASN HB3 H 1 2.9845 0.064 . 2 . . . A 68 ASN HB3 . 18282 1 568 . 1 1 67 67 ASN C C 13 176.6326 0.5 . 1 . . . A 68 ASN C . 18282 1 569 . 1 1 67 67 ASN CA C 13 55.2934 0.087 . 1 . . . A 68 ASN CA . 18282 1 570 . 1 1 67 67 ASN CB C 13 37.8597 0.5 . 1 . . . A 68 ASN CB . 18282 1 571 . 1 1 67 67 ASN N N 15 118.5301 0.093 . 1 . . . A 68 ASN N . 18282 1 572 . 1 1 68 68 THR H H 1 7.9603 0.007 . 1 . . . A 69 THR H . 18282 1 573 . 1 1 68 68 THR HA H 1 3.8723 0.021 . 1 . . . A 69 THR HA . 18282 1 574 . 1 1 68 68 THR HB H 1 3.6046 0.012 . 1 . . . A 69 THR HB . 18282 1 575 . 1 1 68 68 THR HG21 H 1 0.3130 0.003 . 1 . . . A 69 THR HG1 . 18282 1 576 . 1 1 68 68 THR HG22 H 1 0.3130 0.003 . 1 . . . A 69 THR HG1 . 18282 1 577 . 1 1 68 68 THR HG23 H 1 0.3130 0.003 . 1 . . . A 69 THR HG1 . 18282 1 578 . 1 1 68 68 THR C C 13 174.8319 0.5 . 1 . . . A 69 THR C . 18282 1 579 . 1 1 68 68 THR CA C 13 65.2236 0.13 . 1 . . . A 69 THR CA . 18282 1 580 . 1 1 68 68 THR CB C 13 69.4836 0.5 . 1 . . . A 69 THR CB . 18282 1 581 . 1 1 68 68 THR CG2 C 13 20.4235 0.06 . 1 . . . A 69 THR CG2 . 18282 1 582 . 1 1 68 68 THR N N 15 114.3280 0.064 . 1 . . . A 69 THR N . 18282 1 583 . 1 1 69 69 PHE H H 1 8.5906 0.03 . 1 . . . A 70 PHE H . 18282 1 584 . 1 1 69 69 PHE HA H 1 4.6259 0.025 . 1 . . . A 70 PHE HA . 18282 1 585 . 1 1 69 69 PHE HB3 H 1 2.7075 0.05 . 2 . . . A 70 PHE HB3 . 18282 1 586 . 1 1 69 69 PHE HD1 H 1 7.1727 0.027 . 3 . . . A 70 PHE HD1 . 18282 1 587 . 1 1 69 69 PHE HD2 H 1 7.1727 0.027 . 3 . . . A 70 PHE HD2 . 18282 1 588 . 1 1 69 69 PHE C C 13 176.4954 0.5 . 1 . . . A 70 PHE C . 18282 1 589 . 1 1 69 69 PHE CA C 13 58.4094 0.099 . 1 . . . A 70 PHE CA . 18282 1 590 . 1 1 69 69 PHE CB C 13 40.7416 0.104 . 1 . . . A 70 PHE CB . 18282 1 591 . 1 1 69 69 PHE N N 15 118.1071 0.02 . 1 . . . A 70 PHE N . 18282 1 592 . 1 1 70 70 GLY H H 1 7.8932 0.014 . 1 . . . A 71 GLY H . 18282 1 593 . 1 1 70 70 GLY HA3 H 1 3.5022 0.05 . 2 . . . A 71 GLY HA3 . 18282 1 594 . 1 1 70 70 GLY CA C 13 44.6839 0.5 . 1 . . . A 71 GLY CA . 18282 1 595 . 1 1 70 70 GLY N N 15 109.3092 0.054 . 1 . . . A 71 GLY N . 18282 1 596 . 1 1 71 71 PRO HA H 1 4.6909 0.009 . 1 . . . A 72 PRO HA . 18282 1 597 . 1 1 71 71 PRO HB3 H 1 2.4487 0.019 . 2 . . . A 72 PRO HB3 . 18282 1 598 . 1 1 71 71 PRO HG3 H 1 2.0316 0.018 . 2 . . . A 72 PRO HG3 . 18282 1 599 . 1 1 71 71 PRO HD3 H 1 3.2773 0.019 . 2 . . . A 72 PRO HD3 . 18282 1 600 . 1 1 71 71 PRO C C 13 177.7716 0.5 . 1 . . . A 72 PRO C . 18282 1 601 . 1 1 71 71 PRO CA C 13 63.4578 0.138 . 1 . . . A 72 PRO CA . 18282 1 602 . 1 1 71 71 PRO CB C 13 31.8231 0.164 . 1 . . . A 72 PRO CB . 18282 1 603 . 1 1 71 71 PRO CG C 13 26.9963 0.108 . 1 . . . A 72 PRO CG . 18282 1 604 . 1 1 71 71 PRO CD C 13 49.9004 0.172 . 1 . . . A 72 PRO CD . 18282 1 605 . 1 1 72 72 GLU H H 1 8.5953 0.007 . 1 . . . A 73 GLU H . 18282 1 606 . 1 1 72 72 GLU HA H 1 4.0605 0.036 . 1 . . . A 73 GLU HA . 18282 1 607 . 1 1 72 72 GLU HB3 H 1 1.9906 0.005 . 2 . . . A 73 GLU HB3 . 18282 1 608 . 1 1 72 72 GLU HG3 H 1 2.4497 0.009 . 2 . . . A 73 GLU HG3 . 18282 1 609 . 1 1 72 72 GLU C C 13 177.2356 0.5 . 1 . . . A 73 GLU C . 18282 1 610 . 1 1 72 72 GLU CA C 13 58.5699 0.169 . 1 . . . A 73 GLU CA . 18282 1 611 . 1 1 72 72 GLU CB C 13 28.8530 0.103 . 1 . . . A 73 GLU CB . 18282 1 612 . 1 1 72 72 GLU CG C 13 36.1405 0.135 . 1 . . . A 73 GLU CG . 18282 1 613 . 1 1 72 72 GLU N N 15 117.4206 0.08 . 1 . . . A 73 GLU N . 18282 1 614 . 1 1 73 73 LYS H H 1 7.4934 0.019 . 1 . . . A 74 LYS H . 18282 1 615 . 1 1 73 73 LYS HA H 1 4.3813 0.019 . 1 . . . A 74 LYS HA . 18282 1 616 . 1 1 73 73 LYS HB3 H 1 1.6127 0.017 . 2 . . . A 74 LYS HB3 . 18282 1 617 . 1 1 73 73 LYS HG3 H 1 1.2961 0.004 . 2 . . . A 74 LYS HG3 . 18282 1 618 . 1 1 73 73 LYS HD3 H 1 1.9703 0.01 . 2 . . . A 74 LYS HD3 . 18282 1 619 . 1 1 73 73 LYS C C 13 175.6616 0.5 . 1 . . . A 74 LYS C . 18282 1 620 . 1 1 73 73 LYS CA C 13 55.2634 0.156 . 1 . . . A 74 LYS CA . 18282 1 621 . 1 1 73 73 LYS CB C 13 33.8906 0.17 . 1 . . . A 74 LYS CB . 18282 1 622 . 1 1 73 73 LYS CG C 13 24.6897 0.5 . 1 . . . A 74 LYS CG . 18282 1 623 . 1 1 73 73 LYS CD C 13 27.5384 0.5 . 1 . . . A 74 LYS CD . 18282 1 624 . 1 1 73 73 LYS CE C 13 42.0128 0.5 . 1 . . . A 74 LYS CE . 18282 1 625 . 1 1 73 73 LYS N N 15 116.8461 0.101 . 1 . . . A 74 LYS N . 18282 1 626 . 1 1 74 74 VAL H H 1 7.3419 0.02 . 1 . . . A 75 VAL H . 18282 1 627 . 1 1 74 74 VAL HA H 1 4.4228 0.019 . 1 . . . A 75 VAL HA . 18282 1 628 . 1 1 74 74 VAL HB H 1 2.1952 0.021 . 1 . . . A 75 VAL HB . 18282 1 629 . 1 1 74 74 VAL HG21 H 1 0.5112 0.511 . 2 . . . A 75 VAL HG21 . 18282 1 630 . 1 1 74 74 VAL HG22 H 1 0.5112 0.511 . 2 . . . A 75 VAL HG22 . 18282 1 631 . 1 1 74 74 VAL HG23 H 1 0.5112 0.511 . 2 . . . A 75 VAL HG23 . 18282 1 632 . 1 1 74 74 VAL CA C 13 58.4381 0.061 . 1 . . . A 75 VAL CA . 18282 1 633 . 1 1 74 74 VAL CB C 13 33.7630 0.140 . 1 . . . A 75 VAL CB . 18282 1 634 . 1 1 74 74 VAL CG2 C 13 20.9684 0.130 . 1 . . . A 75 VAL CG2 . 18282 1 635 . 1 1 74 74 VAL N N 15 118.0557 0.054 . 1 . . . A 75 VAL N . 18282 1 636 . 1 1 75 75 PRO HA H 1 4.5850 0.003 . 1 . . . A 76 PRO HA . 18282 1 637 . 1 1 75 75 PRO HB3 H 1 2.2564 0.011 . 2 . . . A 76 PRO HB3 . 18282 1 638 . 1 1 75 75 PRO HG3 H 1 1.7348 0.05 . 2 . . . A 76 PRO HG3 . 18282 1 639 . 1 1 75 75 PRO HD3 H 1 2.7183 0.007 . 2 . . . A 76 PRO HD3 . 18282 1 640 . 1 1 75 75 PRO C C 13 178.5435 0.5 . 1 . . . A 76 PRO C . 18282 1 641 . 1 1 75 75 PRO CA C 13 61.9112 0.157 . 1 . . . A 76 PRO CA . 18282 1 642 . 1 1 75 75 PRO CB C 13 32.0353 0.128 . 1 . . . A 76 PRO CB . 18282 1 643 . 1 1 75 75 PRO CG C 13 26.9439 0.5 . 1 . . . A 76 PRO CG . 18282 1 644 . 1 1 75 75 PRO CD C 13 50.0475 0.095 . 1 . . . A 76 PRO CD . 18282 1 645 . 1 1 76 76 VAL H H 1 8.6040 0.006 . 1 . . . A 77 VAL H . 18282 1 646 . 1 1 76 76 VAL HA H 1 3.9208 0.007 . 1 . . . A 77 VAL HA . 18282 1 647 . 1 1 76 76 VAL HB H 1 2.2227 0.015 . 1 . . . A 77 VAL HB . 18282 1 648 . 1 1 76 76 VAL HG21 H 1 1.0712 0.03 . 2 . . . A 77 VAL HG21 . 18282 1 649 . 1 1 76 76 VAL HG22 H 1 1.0712 0.03 . 2 . . . A 77 VAL HG22 . 18282 1 650 . 1 1 76 76 VAL HG23 H 1 1.0712 0.03 . 2 . . . A 77 VAL HG23 . 18282 1 651 . 1 1 76 76 VAL CA C 13 65.3156 0.081 . 1 . . . A 77 VAL CA . 18282 1 652 . 1 1 76 76 VAL CB C 13 31.3163 0.112 . 1 . . . A 77 VAL CB . 18282 1 653 . 1 1 76 76 VAL CG2 C 13 20.8494 0.116 . 1 . . . A 77 VAL CG2 . 18282 1 654 . 1 1 76 76 VAL N N 15 119.8253 0.046 . 1 . . . A 77 VAL N . 18282 1 655 . 1 1 77 77 THR H H 1 7.3798 0.012 . 1 . . . A 78 THR H . 18282 1 656 . 1 1 77 77 THR HA H 1 3.9142 0.021 . 1 . . . A 78 THR HA . 18282 1 657 . 1 1 77 77 THR HB H 1 3.8825 0.024 . 1 . . . A 78 THR HB . 18282 1 658 . 1 1 77 77 THR HG21 H 1 1.1119 0.02 . 1 . . . A 78 THR HG21 . 18282 1 659 . 1 1 77 77 THR HG22 H 1 1.1119 0.02 . 1 . . . A 78 THR HG22 . 18282 1 660 . 1 1 77 77 THR HG23 H 1 1.1119 0.02 . 1 . . . A 78 THR HG23 . 18282 1 661 . 1 1 77 77 THR C C 13 175.7323 0.5 . 1 . . . A 78 THR C . 18282 1 662 . 1 1 77 77 THR CA C 13 62.8032 0.112 . 1 . . . A 78 THR CA . 18282 1 663 . 1 1 77 77 THR CB C 13 68.3566 0.116 . 1 . . . A 78 THR CB . 18282 1 664 . 1 1 77 77 THR CG2 C 13 22.0189 0.04 . 1 . . . A 78 THR CG2 . 18282 1 665 . 1 1 77 77 THR N N 15 109.3897 0.098 . 1 . . . A 78 THR N . 18282 1 666 . 1 1 78 78 ALA H H 1 7.8109 0.006 . 1 . . . A 79 ALA H . 18282 1 667 . 1 1 78 78 ALA HA H 1 4.0010 0.009 . 1 . . . A 79 ALA HA . 18282 1 668 . 1 1 78 78 ALA HB1 H 1 0.8079 0.032 . 1 . . . A 79 ALA HB1 . 18282 1 669 . 1 1 78 78 ALA HB2 H 1 0.8079 0.032 . 1 . . . A 79 ALA HB2 . 18282 1 670 . 1 1 78 78 ALA HB3 H 1 0.8079 0.032 . 1 . . . A 79 ALA HB3 . 18282 1 671 . 1 1 78 78 ALA C C 13 179.5268 0.5 . 1 . . . A 79 ALA C . 18282 1 672 . 1 1 78 78 ALA CA C 13 55.0913 0.036 . 1 . . . A 79 ALA CA . 18282 1 673 . 1 1 78 78 ALA CB C 13 17.5607 0.129 . 1 . . . A 79 ALA CB . 18282 1 674 . 1 1 78 78 ALA N N 15 123.6608 0.084 . 1 . . . A 79 ALA N . 18282 1 675 . 1 1 79 79 PHE H H 1 7.3055 0.016 . 1 . . . A 80 PHE H . 18282 1 676 . 1 1 79 79 PHE HA H 1 4.4520 0.009 . 1 . . . A 80 PHE HA . 18282 1 677 . 1 1 79 79 PHE HB3 H 1 2.9615 0.035 . 2 . . . A 80 PHE HB3 . 18282 1 678 . 1 1 79 79 PHE HD1 H 1 6.9349 0.05 . 3 . . . A 80 PHE HD1 . 18282 1 679 . 1 1 79 79 PHE HD2 H 1 6.9349 0.05 . 3 . . . A 80 PHE HD2 . 18282 1 680 . 1 1 79 79 PHE C C 13 178.5856 0.5 . 1 . . . A 80 PHE C . 18282 1 681 . 1 1 79 79 PHE CA C 13 61.6555 0.111 . 1 . . . A 80 PHE CA . 18282 1 682 . 1 1 79 79 PHE CB C 13 37.6941 0.139 . 1 . . . A 80 PHE CB . 18282 1 683 . 1 1 79 79 PHE N N 15 114.2583 0.031 . 1 . . . A 80 PHE N . 18282 1 684 . 1 1 80 80 SER H H 1 7.7333 0.015 . 1 . . . A 81 SER H . 18282 1 685 . 1 1 80 80 SER CA C 13 61.8238 0.5 . 1 . . . A 81 SER CA . 18282 1 686 . 1 1 80 80 SER N N 15 116.8649 0.059 . 1 . . . A 81 SER N . 18282 1 687 . 1 1 81 81 TYR H H 1 8.1506 0.005 . 1 . . . A 82 TYR H . 18282 1 688 . 1 1 81 81 TYR HA H 1 4.1330 0.05 . 1 . . . A 82 TYR HA . 18282 1 689 . 1 1 81 81 TYR HB3 H 1 1.5880 0.002 . 2 . . . A 82 TYR HB3 . 18282 1 690 . 1 1 81 81 TYR HD1 H 1 7.4545 0.02 . 3 . . . A 82 TYR HD1 . 18282 1 691 . 1 1 81 81 TYR HD2 H 1 7.4545 0.02 . 3 . . . A 82 TYR HD2 . 18282 1 692 . 1 1 81 81 TYR HE1 H 1 6.5577 0.05 . 3 . . . A 82 TYR HE1 . 18282 1 693 . 1 1 81 81 TYR HE2 H 1 6.5577 0.05 . 3 . . . A 82 TYR HE2 . 18282 1 694 . 1 1 81 81 TYR C C 13 177.7008 0.5 . 1 . . . A 82 TYR C . 18282 1 695 . 1 1 81 81 TYR CA C 13 60.0272 0.5 . 1 . . . A 82 TYR CA . 18282 1 696 . 1 1 81 81 TYR CB C 13 34.1040 0.038 . 1 . . . A 82 TYR CB . 18282 1 697 . 1 1 81 81 TYR N N 15 121.9317 0.058 . 1 . . . A 82 TYR N . 18282 1 698 . 1 1 82 82 TRP H H 1 8.6450 0.021 . 1 . . . A 83 TRP H . 18282 1 699 . 1 1 82 82 TRP HA H 1 4.4355 0.018 . 1 . . . A 83 TRP HA . 18282 1 700 . 1 1 82 82 TRP HB3 H 1 3.6338 0.004 . 2 . . . A 83 TRP HB3 . 18282 1 701 . 1 1 82 82 TRP CA C 13 63.9751 0.095 . 1 . . . A 83 TRP CA . 18282 1 702 . 1 1 82 82 TRP CB C 13 28.5572 0.101 . 1 . . . A 83 TRP CB . 18282 1 703 . 1 1 82 82 TRP N N 15 120.8168 0.057 . 1 . . . A 83 TRP N . 18282 1 704 . 1 1 83 83 ASN HA H 1 4.2301 0.01 . 1 . . . A 84 ASN HA . 18282 1 705 . 1 1 83 83 ASN HB3 H 1 2.9110 0.009 . 2 . . . A 84 ASN HB3 . 18282 1 706 . 1 1 83 83 ASN C C 13 176.1404 0.5 . 1 . . . A 84 ASN C . 18282 1 707 . 1 1 83 83 ASN CA C 13 56.6827 0.016 . 1 . . . A 84 ASN CA . 18282 1 708 . 1 1 83 83 ASN CB C 13 39.1156 0.067 . 1 . . . A 84 ASN CB . 18282 1 709 . 1 1 84 84 LEU H H 1 7.7511 0.013 . 1 . . . A 85 LEU H . 18282 1 710 . 1 1 84 84 LEU HA H 1 4.0542 0.012 . 1 . . . A 85 LEU HA . 18282 1 711 . 1 1 84 84 LEU HB3 H 1 1.7669 0.022 . 2 . . . A 85 LEU HB3 . 18282 1 712 . 1 1 84 84 LEU HG H 1 1.7496 0.022 . 1 . . . A 85 LEU HG . 18282 1 713 . 1 1 84 84 LEU HD21 H 1 0.8031 0.022 . 2 . . . A 85 LEU HD21 . 18282 1 714 . 1 1 84 84 LEU HD22 H 1 0.8031 0.022 . 2 . . . A 85 LEU HD21 . 18282 1 715 . 1 1 84 84 LEU HD23 H 1 0.8031 0.022 . 2 . . . A 85 LEU HD21 . 18282 1 716 . 1 1 84 84 LEU C C 13 178.3685 0.5 . 1 . . . A 85 LEU C . 18282 1 717 . 1 1 84 84 LEU CA C 13 58.2276 0.112 . 1 . . . A 85 LEU CA . 18282 1 718 . 1 1 84 84 LEU CB C 13 41.5756 0.155 . 1 . . . A 85 LEU CB . 18282 1 719 . 1 1 84 84 LEU CG C 13 26.0507 0.075 . 1 . . . A 85 LEU CG . 18282 1 720 . 1 1 84 84 LEU CD2 C 13 25.3790 0.232 . 2 . . . A 85 LEU CD2 . 18282 1 721 . 1 1 84 84 LEU N N 15 121.8838 0.032 . 1 . . . A 85 LEU N . 18282 1 722 . 1 1 85 85 ILE H H 1 7.9525 0.026 . 1 . . . A 86 ILE H . 18282 1 723 . 1 1 85 85 ILE HA H 1 3.4621 0.013 . 1 . . . A 86 ILE HA . 18282 1 724 . 1 1 85 85 ILE HB H 1 1.9762 0.013 . 1 . . . A 86 ILE HB . 18282 1 725 . 1 1 85 85 ILE HG13 H 1 1.4438 0.029 . 2 . . . A 86 ILE HG13 . 18282 1 726 . 1 1 85 85 ILE HG21 H 1 -0.4912 0.011 . 1 . . . A 86 ILE HG21 . 18282 1 727 . 1 1 85 85 ILE HG22 H 1 -0.4912 0.011 . 1 . . . A 86 ILE HG22 . 18282 1 728 . 1 1 85 85 ILE HG23 H 1 -0.4912 0.011 . 1 . . . A 86 ILE HG23 . 18282 1 729 . 1 1 85 85 ILE HD11 H 1 0.8200 0.019 . 1 . . . A 86 ILE HD11 . 18282 1 730 . 1 1 85 85 ILE HD12 H 1 0.8200 0.019 . 1 . . . A 86 ILE HD12 . 18282 1 731 . 1 1 85 85 ILE HD13 H 1 0.8200 0.019 . 1 . . . A 86 ILE HD13 . 18282 1 732 . 1 1 85 85 ILE C C 13 176.8089 0.5 . 1 . . . A 86 ILE C . 18282 1 733 . 1 1 85 85 ILE CA C 13 61.3454 0.135 . 1 . . . A 86 ILE CA . 18282 1 734 . 1 1 85 85 ILE CB C 13 34.0988 0.245 . 1 . . . A 86 ILE CB . 18282 1 735 . 1 1 85 85 ILE CG1 C 13 27.4995 0.158 . 1 . . . A 86 ILE CG1 . 18282 1 736 . 1 1 85 85 ILE CG2 C 13 16.2516 0.101 . 1 . . . A 86 ILE CG2 . 18282 1 737 . 1 1 85 85 ILE CD1 C 13 9.2365 0.101 . 1 . . . A 86 ILE CD1 . 18282 1 738 . 1 1 85 85 ILE N N 15 116.8246 0.076 . 1 . . . A 86 ILE N . 18282 1 739 . 1 1 86 86 LYS H H 1 7.8758 0.025 . 1 . . . A 87 LYS H . 18282 1 740 . 1 1 86 86 LYS HA H 1 3.2307 0.025 . 1 . . . A 87 LYS HA . 18282 1 741 . 1 1 86 86 LYS HG3 H 1 1.7470 0.028 . 2 . . . A 87 LYS HG3 . 18282 1 742 . 1 1 86 86 LYS C C 13 177.2211 0.5 . 1 . . . A 87 LYS C . 18282 1 743 . 1 1 86 86 LYS CA C 13 60.0334 0.09 . 1 . . . A 87 LYS CA . 18282 1 744 . 1 1 86 86 LYS CB C 13 31.0054 0.062 . 1 . . . A 87 LYS CB . 18282 1 745 . 1 1 86 86 LYS CG C 13 23.9580 0.5 . 1 . . . A 87 LYS CG . 18282 1 746 . 1 1 86 86 LYS CD C 13 29.0074 0.5 . 1 . . . A 87 LYS CD . 18282 1 747 . 1 1 86 86 LYS CE C 13 42.2085 0.5 . 1 . . . A 87 LYS CE . 18282 1 748 . 1 1 86 86 LYS N N 15 121.8464 0.015 . 1 . . . A 87 LYS N . 18282 1 749 . 1 1 87 87 GLU H H 1 7.6790 0.015 . 1 . . . A 88 GLU H . 18282 1 750 . 1 1 87 87 GLU HA H 1 3.8612 0.006 . 1 . . . A 88 GLU HA . 18282 1 751 . 1 1 87 87 GLU HB3 H 1 2.0439 0.03 . 2 . . . A 88 GLU HB3 . 18282 1 752 . 1 1 87 87 GLU HG3 H 1 2.2596 0.016 . 2 . . . A 88 GLU HG3 . 18282 1 753 . 1 1 87 87 GLU C C 13 178.8096 0.5 . 1 . . . A 88 GLU C . 18282 1 754 . 1 1 87 87 GLU CA C 13 58.9486 0.165 . 1 . . . A 88 GLU CA . 18282 1 755 . 1 1 87 87 GLU CB C 13 29.2210 0.101 . 1 . . . A 88 GLU CB . 18282 1 756 . 1 1 87 87 GLU CG C 13 35.8015 0.17 . 1 . . . A 88 GLU CG . 18282 1 757 . 1 1 87 87 GLU N N 15 116.3306 0.036 . 1 . . . A 88 GLU N . 18282 1 758 . 1 1 88 88 LEU H H 1 7.4407 0.016 . 1 . . . A 89 LEU H . 18282 1 759 . 1 1 88 88 LEU HA H 1 3.9093 0.006 . 1 . . . A 89 LEU HA . 18282 1 760 . 1 1 88 88 LEU HB3 H 1 1.2249 0.033 . 2 . . . A 89 LEU HB3 . 18282 1 761 . 1 1 88 88 LEU HG H 1 0.6405 0.007 . 1 . . . A 89 LEU HG . 18282 1 762 . 1 1 88 88 LEU HD21 H 1 0.6225 0.012 . 2 . . . A 89 LEU HD21 . 18282 1 763 . 1 1 88 88 LEU HD22 H 1 0.6225 0.012 . 2 . . . A 89 LEU HD21 . 18282 1 764 . 1 1 88 88 LEU HD23 H 1 0.6225 0.012 . 2 . . . A 89 LEU HD21 . 18282 1 765 . 1 1 88 88 LEU CA C 13 57.6881 0.086 . 1 . . . A 89 LEU CA . 18282 1 766 . 1 1 88 88 LEU CB C 13 41.4357 0.117 . 1 . . . A 89 LEU CB . 18282 1 767 . 1 1 88 88 LEU CG C 13 25.5798 0.167 . 1 . . . A 89 LEU CG . 18282 1 768 . 1 1 88 88 LEU CD2 C 13 22.7490 0.12 . 2 . . . A 89 LEU CD2 . 18282 1 769 . 1 1 88 88 LEU N N 15 118.0902 0.02 . 1 . . . A 89 LEU N . 18282 1 770 . 1 1 89 89 ILE HA H 1 3.3439 0.007 . 1 . . . A 90 ILE HA . 18282 1 771 . 1 1 89 89 ILE HB H 1 1.9789 0.028 . 1 . . . A 90 ILE HB . 18282 1 772 . 1 1 89 89 ILE HG13 H 1 1.6202 0.006 . 2 . . . A 90 ILE HG13 . 18282 1 773 . 1 1 89 89 ILE HG21 H 1 0.6075 0.019 . 1 . . . A 90 ILE HG21 . 18282 1 774 . 1 1 89 89 ILE HG22 H 1 0.6075 0.019 . 1 . . . A 90 ILE HG22 . 18282 1 775 . 1 1 89 89 ILE HG23 H 1 0.6075 0.019 . 1 . . . A 90 ILE HG23 . 18282 1 776 . 1 1 89 89 ILE HD11 H 1 0.0245 0.015 . 1 . . . A 90 ILE HD11 . 18282 1 777 . 1 1 89 89 ILE HD12 H 1 0.0245 0.015 . 1 . . . A 90 ILE HD12 . 18282 1 778 . 1 1 89 89 ILE HD13 H 1 0.0245 0.015 . 1 . . . A 90 ILE HD13 . 18282 1 779 . 1 1 89 89 ILE CA C 13 65.0817 0.106 . 1 . . . A 90 ILE CA . 18282 1 780 . 1 1 89 89 ILE CB C 13 37.5558 0.161 . 1 . . . A 90 ILE CB . 18282 1 781 . 1 1 89 89 ILE CG1 C 13 28.1388 0.140 . 1 . . . A 90 ILE CG1 . 18282 1 782 . 1 1 89 89 ILE CG2 C 13 17.2421 0.146 . 1 . . . A 90 ILE CG2 . 18282 1 783 . 1 1 89 89 ILE CD1 C 13 13.2509 0.134 . 1 . . . A 90 ILE CD1 . 18282 1 784 . 1 1 90 90 ASP HA H 1 3.8941 0.05 . 1 . . . A 91 ASP HA . 18282 1 785 . 1 1 90 90 ASP CA C 13 57.6785 0.5 . 1 . . . A 91 ASP CA . 18282 1 786 . 1 1 90 90 ASP CB C 13 40.5461 0.5 . 1 . . . A 91 ASP CB . 18282 1 787 . 1 1 91 91 LYS H H 1 7.9030 0.012 . 1 . . . A 92 LYS H . 18282 1 788 . 1 1 91 91 LYS HB3 H 1 1.8980 0.045 . 2 . . . A 92 LYS HB3 . 18282 1 789 . 1 1 91 91 LYS CA C 13 54.6000 0.5 . 1 . . . A 92 LYS CA . 18282 1 790 . 1 1 91 91 LYS CB C 13 32.0142 0.5 . 1 . . . A 92 LYS CB . 18282 1 791 . 1 1 91 91 LYS N N 15 119.4219 0.122 . 1 . . . A 92 LYS N . 18282 1 792 . 1 1 92 92 LYS HA H 1 4.5407 0.05 . 1 . . . A 93 LYS HA . 18282 1 793 . 1 1 92 92 LYS HB3 H 1 1.7532 0.05 . 2 . . . A 93 LYS HB3 . 18282 1 794 . 1 1 92 92 LYS HG3 H 1 1.4888 0.05 . 2 . . . A 93 LYS HG3 . 18282 1 795 . 1 1 92 92 LYS HD3 H 1 1.6406 0.05 . 2 . . . A 93 LYS HD3 . 18282 1 796 . 1 1 92 92 LYS HE3 H 1 3.0667 0.05 . 2 . . . A 93 LYS HE3 . 18282 1 797 . 1 1 92 92 LYS CA C 13 55.2017 0.047 . 1 . . . A 93 LYS CA . 18282 1 798 . 1 1 92 92 LYS CB C 13 31.7576 0.151 . 1 . . . A 93 LYS CB . 18282 1 799 . 1 1 92 92 LYS CG C 13 24.7737 0.5 . 1 . . . A 93 LYS CG . 18282 1 800 . 1 1 92 92 LYS CD C 13 29.0884 0.5 . 1 . . . A 93 LYS CD . 18282 1 801 . 1 1 92 92 LYS CE C 13 41.9735 0.5 . 1 . . . A 93 LYS CE . 18282 1 802 . 1 1 93 93 GLU H H 1 8.1405 0.004 . 1 . . . A 94 GLU H . 18282 1 803 . 1 1 93 93 GLU HA H 1 4.2833 0.021 . 1 . . . A 94 GLU HA . 18282 1 804 . 1 1 93 93 GLU HB3 H 1 2.0050 0.002 . 2 . . . A 94 GLU HB3 . 18282 1 805 . 1 1 93 93 GLU C C 13 175.6133 0.5 . 1 . . . A 94 GLU C . 18282 1 806 . 1 1 93 93 GLU CA C 13 56.2961 0.5 . 1 . . . A 94 GLU CA . 18282 1 807 . 1 1 93 93 GLU CB C 13 29.4154 0.119 . 1 . . . A 94 GLU CB . 18282 1 808 . 1 1 93 93 GLU CG C 13 36.0902 0.5 . 1 . . . A 94 GLU CG . 18282 1 809 . 1 1 93 93 GLU N N 15 115.9221 0.109 . 1 . . . A 94 GLU N . 18282 1 810 . 1 1 94 94 VAL H H 1 8.0029 0.002 . 1 . . . A 95 VAL H . 18282 1 811 . 1 1 94 94 VAL HA H 1 3.7732 0.003 . 1 . . . A 95 VAL HA . 18282 1 812 . 1 1 94 94 VAL HB H 1 2.0646 0.006 . 1 . . . A 95 VAL HB . 18282 1 813 . 1 1 94 94 VAL HG21 H 1 0.8809 0.027 . 2 . . . A 95 VAL HG21 . 18282 1 814 . 1 1 94 94 VAL HG22 H 1 0.8809 0.027 . 2 . . . A 95 VAL HG22 . 18282 1 815 . 1 1 94 94 VAL HG23 H 1 0.8809 0.027 . 2 . . . A 95 VAL HG23 . 18282 1 816 . 1 1 94 94 VAL CA C 13 62.2566 0.043 . 1 . . . A 95 VAL CA . 18282 1 817 . 1 1 94 94 VAL CB C 13 32.0475 0.238 . 1 . . . A 95 VAL CB . 18282 1 818 . 1 1 94 94 VAL CG2 C 13 20.2930 0.5 . 2 . . . A 95 VAL CG2 . 18282 1 819 . 1 1 94 94 VAL N N 15 121.3042 0.052 . 1 . . . A 95 VAL N . 18282 1 820 . 1 1 95 95 ASN H H 1 7.5185 0.003 . 1 . . . A 96 ASN H . 18282 1 821 . 1 1 96 96 PRO HA H 1 4.3192 0.008 . 1 . . . A 97 PRO HA . 18282 1 822 . 1 1 96 96 PRO HB3 H 1 2.4024 0.013 . 2 . . . A 97 PRO HB3 . 18282 1 823 . 1 1 96 96 PRO HD3 H 1 3.6783 0.006 . 2 . . . A 97 PRO HD3 . 18282 1 824 . 1 1 96 96 PRO C C 13 179.0877 0.5 . 1 . . . A 97 PRO C . 18282 1 825 . 1 1 96 96 PRO CA C 13 64.9625 0.150 . 1 . . . A 97 PRO CA . 18282 1 826 . 1 1 96 96 PRO CB C 13 32.0352 0.065 . 1 . . . A 97 PRO CB . 18282 1 827 . 1 1 96 96 PRO CD C 13 49.8270 0.053 . 1 . . . A 97 PRO CD . 18282 1 828 . 1 1 97 97 GLN H H 1 8.3506 0.036 . 1 . . . A 98 GLN H . 18282 1 829 . 1 1 97 97 GLN HA H 1 3.9518 0.011 . 1 . . . A 98 GLN HA . 18282 1 830 . 1 1 97 97 GLN HB3 H 1 2.0329 0.015 . 2 . . . A 98 GLN HB3 . 18282 1 831 . 1 1 97 97 GLN HG3 H 1 2.4268 0.018 . 2 . . . A 98 GLN HG3 . 18282 1 832 . 1 1 97 97 GLN C C 13 179.2716 0.5 . 1 . . . A 98 GLN C . 18282 1 833 . 1 1 97 97 GLN CA C 13 55.6914 0.113 . 1 . . . A 98 GLN CA . 18282 1 834 . 1 1 97 97 GLN CB C 13 28.3783 0.173 . 1 . . . A 98 GLN CB . 18282 1 835 . 1 1 97 97 GLN CG C 13 33.4670 0.038 . 1 . . . A 98 GLN CG . 18282 1 836 . 1 1 97 97 GLN N N 15 117.7928 0.112 . 1 . . . A 98 GLN N . 18282 1 837 . 1 1 98 98 VAL H H 1 7.9008 0.024 . 1 . . . A 99 VAL H . 18282 1 838 . 1 1 98 98 VAL HA H 1 3.4401 0.011 . 1 . . . A 99 VAL HA . 18282 1 839 . 1 1 98 98 VAL HB H 1 2.1389 0.016 . 1 . . . A 99 VAL HB . 18282 1 840 . 1 1 98 98 VAL HG11 H 1 0.8256 0.01 . 2 . . . A 99 VAL HG11 . 18282 1 841 . 1 1 98 98 VAL HG12 H 1 0.8256 0.01 . 2 . . . A 99 VAL HG12 . 18282 1 842 . 1 1 98 98 VAL HG13 H 1 0.8256 0.01 . 2 . . . A 99 VAL HG13 . 18282 1 843 . 1 1 98 98 VAL HG21 H 1 0.8582 0.023 . 2 . . . A 99 VAL HG21 . 18282 1 844 . 1 1 98 98 VAL HG22 H 1 0.8582 0.023 . 2 . . . A 99 VAL HG22 . 18282 1 845 . 1 1 98 98 VAL HG23 H 1 0.8582 0.023 . 2 . . . A 99 VAL HG23 . 18282 1 846 . 1 1 98 98 VAL CA C 13 67.7757 0.063 . 1 . . . A 99 VAL CA . 18282 1 847 . 1 1 98 98 VAL CB C 13 31.5738 0.098 . 1 . . . A 99 VAL CB . 18282 1 848 . 1 1 98 98 VAL CG1 C 13 21.6638 0.038 . 2 . . . A 99 VAL CG1 . 18282 1 849 . 1 1 98 98 VAL CG2 C 13 21.8547 0.147 . 2 . . . A 99 VAL CG2 . 18282 1 850 . 1 1 98 98 VAL N N 15 121.2469 0.036 . 1 . . . A 99 VAL N . 18282 1 851 . 1 1 100 100 ALA HA H 1 4.2180 0.009 . 1 . . . A 101 ALA HA . 18282 1 852 . 1 1 100 100 ALA HB1 H 1 1.4084 0.011 . 1 . . . A 101 ALA HB1 . 18282 1 853 . 1 1 100 100 ALA HB2 H 1 1.4084 0.011 . 1 . . . A 101 ALA HB2 . 18282 1 854 . 1 1 100 100 ALA HB3 H 1 1.4084 0.011 . 1 . . . A 101 ALA HB3 . 18282 1 855 . 1 1 100 100 ALA C C 13 179.5986 0.5 . 1 . . . A 101 ALA C . 18282 1 856 . 1 1 100 100 ALA CA C 13 54.6851 0.08 . 1 . . . A 101 ALA CA . 18282 1 857 . 1 1 100 100 ALA CB C 13 17.5620 0.088 . 1 . . . A 101 ALA CB . 18282 1 858 . 1 1 101 101 ALA H H 1 7.5589 0.016 . 1 . . . A 102 ALA H . 18282 1 859 . 1 1 101 101 ALA HA H 1 4.0045 0.004 . 1 . . . A 102 ALA HA . 18282 1 860 . 1 1 101 101 ALA HB1 H 1 1.3065 0.018 . 1 . . . A 102 ALA HB1 . 18282 1 861 . 1 1 101 101 ALA HB2 H 1 1.3065 0.018 . 1 . . . A 102 ALA HB2 . 18282 1 862 . 1 1 101 101 ALA HB3 H 1 1.3065 0.018 . 1 . . . A 102 ALA HB3 . 18282 1 863 . 1 1 101 101 ALA C C 13 180.9699 0.5 . 1 . . . A 102 ALA C . 18282 1 864 . 1 1 101 101 ALA CA C 13 55.0133 0.075 . 1 . . . A 102 ALA CA . 18282 1 865 . 1 1 101 101 ALA CB C 13 17.4220 0.088 . 1 . . . A 102 ALA CB . 18282 1 866 . 1 1 101 101 ALA N N 15 119.5334 0.015 . 1 . . . A 102 ALA N . 18282 1 867 . 1 1 102 102 VAL H H 1 8.8506 0.007 . 1 . . . A 103 VAL H . 18282 1 868 . 1 1 102 102 VAL HA H 1 4.0866 0.017 . 1 . . . A 103 VAL HA . 18282 1 869 . 1 1 102 102 VAL HB H 1 2.0515 0.037 . 1 . . . A 103 VAL HB . 18282 1 870 . 1 1 102 102 VAL HG21 H 1 0.8242 0.018 . 2 . . . A 103 VAL HG21 . 18282 1 871 . 1 1 102 102 VAL HG22 H 1 0.8242 0.018 . 2 . . . A 103 VAL HG22 . 18282 1 872 . 1 1 102 102 VAL HG23 H 1 0.8242 0.018 . 2 . . . A 103 VAL HG23 . 18282 1 873 . 1 1 102 102 VAL C C 13 175.6657 0.5 . 1 . . . A 103 VAL C . 18282 1 874 . 1 1 102 102 VAL CA C 13 61.8498 0.075 . 1 . . . A 103 VAL CA . 18282 1 875 . 1 1 102 102 VAL CB C 13 32.5760 0.094 . 1 . . . A 103 VAL CB . 18282 1 876 . 1 1 102 102 VAL CG2 C 13 20.6504 0.096 . 2 . . . A 103 VAL CG2 . 18282 1 877 . 1 1 102 102 VAL N N 15 122.6692 0.025 . 1 . . . A 103 VAL N . 18282 1 878 . 1 1 103 103 ALA H H 1 8.3741 0.004 . 1 . . . A 104 ALA H . 18282 1 879 . 1 1 103 103 ALA HA H 1 4.2881 0.003 . 1 . . . A 104 ALA HA . 18282 1 880 . 1 1 103 103 ALA HB1 H 1 1.3801 0.04 . 1 . . . A 104 ALA HB1 . 18282 1 881 . 1 1 103 103 ALA HB2 H 1 1.3801 0.04 . 1 . . . A 104 ALA HB2 . 18282 1 882 . 1 1 103 103 ALA HB3 H 1 1.3801 0.04 . 1 . . . A 104 ALA HB3 . 18282 1 883 . 1 1 103 103 ALA C C 13 177.3439 0.5 . 1 . . . A 104 ALA C . 18282 1 884 . 1 1 103 103 ALA CA C 13 52.1941 0.076 . 1 . . . A 104 ALA CA . 18282 1 885 . 1 1 103 103 ALA CB C 13 19.0212 0.056 . 1 . . . A 104 ALA CB . 18282 1 886 . 1 1 103 103 ALA N N 15 128.0477 0.055 . 1 . . . A 104 ALA N . 18282 1 887 . 1 1 104 104 GLN H H 1 8.3743 0.003 . 1 . . . A 105 GLN H . 18282 1 888 . 1 1 104 104 GLN HA H 1 4.2811 0.05 . 1 . . . A 105 GLN HA . 18282 1 889 . 1 1 104 104 GLN HB3 H 1 1.8352 0.05 . 2 . . . A 105 GLN HB3 . 18282 1 890 . 1 1 104 104 GLN CA C 13 55.6556 0.5 . 1 . . . A 105 GLN CA . 18282 1 891 . 1 1 104 104 GLN CB C 13 32.5806 0.5 . 1 . . . A 105 GLN CB . 18282 1 892 . 1 1 104 104 GLN N N 15 120.2846 0.031 . 1 . . . A 105 GLN N . 18282 1 893 . 1 1 105 105 THR HA H 1 4.2932 0.047 . 1 . . . A 106 THR HA . 18282 1 894 . 1 1 105 105 THR HB H 1 4.2196 0.05 . 1 . . . A 106 THR HB . 18282 1 895 . 1 1 105 105 THR C C 13 174.3836 0.5 . 1 . . . A 106 THR C . 18282 1 896 . 1 1 105 105 THR CA C 13 61.6628 0.193 . 1 . . . A 106 THR CA . 18282 1 897 . 1 1 105 105 THR CB C 13 69.4583 0.05 . 1 . . . A 106 THR CB . 18282 1 898 . 1 1 106 106 GLU H H 1 8.4148 0.003 . 1 . . . A 107 GLU H . 18282 1 899 . 1 1 106 106 GLU HA H 1 4.2410 0.002 . 1 . . . A 107 GLU HA . 18282 1 900 . 1 1 106 106 GLU HB3 H 1 1.9208 0.023 . 2 . . . A 107 GLU HB3 . 18282 1 901 . 1 1 106 106 GLU C C 13 176.3310 0.5 . 1 . . . A 107 GLU C . 18282 1 902 . 1 1 106 106 GLU CA C 13 56.6210 0.052 . 1 . . . A 107 GLU CA . 18282 1 903 . 1 1 106 106 GLU CB C 13 30.0044 0.059 . 1 . . . A 107 GLU CB . 18282 1 904 . 1 1 106 106 GLU CG C 13 36.0098 0.5 . 1 . . . A 107 GLU CG . 18282 1 905 . 1 1 106 106 GLU N N 15 122.7442 0.024 . 1 . . . A 107 GLU N . 18282 1 906 . 1 1 107 107 GLU H H 1 8.3340 0.01 . 1 . . . A 108 GLU H . 18282 1 907 . 1 1 107 107 GLU HA H 1 4.1840 0.006 . 1 . . . A 108 GLU HA . 18282 1 908 . 1 1 107 107 GLU HB3 H 1 1.8649 0.035 . 2 . . . A 108 GLU HB3 . 18282 1 909 . 1 1 107 107 GLU HG3 H 1 2.1664 0.007 . 2 . . . A 108 GLU HG3 . 18282 1 910 . 1 1 107 107 GLU C C 13 176.4039 0.5 . 1 . . . A 108 GLU C . 18282 1 911 . 1 1 107 107 GLU CA C 13 56.7214 0.082 . 1 . . . A 108 GLU CA . 18282 1 912 . 1 1 107 107 GLU CB C 13 29.7697 0.235 . 1 . . . A 108 GLU CB . 18282 1 913 . 1 1 107 107 GLU CG C 13 35.9186 0.067 . 1 . . . A 108 GLU CG . 18282 1 914 . 1 1 107 107 GLU N N 15 121.9935 0.035 . 1 . . . A 108 GLU N . 18282 1 915 . 1 1 108 108 ILE H H 1 8.0683 0.027 . 1 . . . A 109 ILE H . 18282 1 916 . 1 1 108 108 ILE HA H 1 4.0517 0.006 . 1 . . . A 109 ILE HA . 18282 1 917 . 1 1 108 108 ILE HB H 1 1.8096 0.005 . 1 . . . A 109 ILE HB . 18282 1 918 . 1 1 108 108 ILE HG12 H 1 1.1411 0.021 . 2 . . . A 109 ILE HG12 . 18282 1 919 . 1 1 108 108 ILE HG13 H 1 1.4345 0.002 . 2 . . . A 109 ILE HG13 . 18282 1 920 . 1 1 108 108 ILE HG21 H 1 0.8484 0.012 . 1 . . . A 109 ILE HG21 . 18282 1 921 . 1 1 108 108 ILE HG22 H 1 0.8484 0.012 . 1 . . . A 109 ILE HG22 . 18282 1 922 . 1 1 108 108 ILE HG23 H 1 0.8484 0.012 . 1 . . . A 109 ILE HG23 . 18282 1 923 . 1 1 108 108 ILE HD11 H 1 0.8045 0.006 . 1 . . . A 109 ILE HD11 . 18282 1 924 . 1 1 108 108 ILE HD12 H 1 0.8045 0.006 . 1 . . . A 109 ILE HD12 . 18282 1 925 . 1 1 108 108 ILE HD13 H 1 0.8045 0.006 . 1 . . . A 109 ILE HD13 . 18282 1 926 . 1 1 108 108 ILE C C 13 176.2614 0.5 . 1 . . . A 109 ILE C . 18282 1 927 . 1 1 108 108 ILE CA C 13 61.2452 0.151 . 1 . . . A 109 ILE CA . 18282 1 928 . 1 1 108 108 ILE CB C 13 38.1572 0.078 . 1 . . . A 109 ILE CB . 18282 1 929 . 1 1 108 108 ILE CG1 C 13 27.1299 0.067 . 1 . . . A 109 ILE CG1 . 18282 1 930 . 1 1 108 108 ILE CG2 C 13 17.2810 0.114 . 1 . . . A 109 ILE CG2 . 18282 1 931 . 1 1 108 108 ILE CD1 C 13 12.4997 0.046 . 1 . . . A 109 ILE CD1 . 18282 1 932 . 1 1 108 108 ILE N N 15 122.2043 0.02 . 1 . . . A 109 ILE N . 18282 1 933 . 1 1 109 109 LEU H H 1 8.1874 0.013 . 1 . . . A 110 LEU H . 18282 1 934 . 1 1 109 109 LEU HA H 1 4.2953 0.01 . 1 . . . A 110 LEU HA . 18282 1 935 . 1 1 109 109 LEU HB3 H 1 1.5833 0.02 . 2 . . . A 110 LEU HB3 . 18282 1 936 . 1 1 109 109 LEU HG H 1 1.5156 0.051 . 1 . . . A 110 LEU HG . 18282 1 937 . 1 1 109 109 LEU C C 13 177.2753 0.5 . 1 . . . A 110 LEU C . 18282 1 938 . 1 1 109 109 LEU CA C 13 55.1034 0.114 . 1 . . . A 110 LEU CA . 18282 1 939 . 1 1 109 109 LEU CB C 13 41.9293 0.167 . 1 . . . A 110 LEU CB . 18282 1 940 . 1 1 109 109 LEU CG C 13 26.8036 0.113 . 1 . . . A 110 LEU CG . 18282 1 941 . 1 1 109 109 LEU CD2 C 13 23.8371 0.112 . 2 . . . A 110 LEU CD2 . 18282 1 942 . 1 1 109 109 LEU N N 15 125.6077 0.024 . 1 . . . A 110 LEU N . 18282 1 943 . 1 1 110 110 LYS H H 1 8.2056 0.007 . 1 . . . A 111 LYS H . 18282 1 944 . 1 1 110 110 LYS HA H 1 4.2781 0.005 . 1 . . . A 111 LYS HA . 18282 1 945 . 1 1 110 110 LYS HB3 H 1 1.7935 0.016 . 2 . . . A 111 LYS HB3 . 18282 1 946 . 1 1 110 110 LYS HG3 H 1 1.3806 0.028 . 2 . . . A 111 LYS HG3 . 18282 1 947 . 1 1 110 110 LYS HD3 H 1 1.6371 0.01 . 2 . . . A 111 LYS HD3 . 18282 1 948 . 1 1 110 110 LYS C C 13 176.6056 0.5 . 1 . . . A 111 LYS C . 18282 1 949 . 1 1 110 110 LYS CA C 13 56.1246 0.114 . 1 . . . A 111 LYS CA . 18282 1 950 . 1 1 110 110 LYS CB C 13 32.4229 0.167 . 1 . . . A 111 LYS CB . 18282 1 951 . 1 1 110 110 LYS CG C 13 24.5683 0.065 . 1 . . . A 111 LYS CG . 18282 1 952 . 1 1 110 110 LYS CD C 13 28.9473 0.145 . 1 . . . A 111 LYS CD . 18282 1 953 . 1 1 110 110 LYS CE C 13 41.9298 0.026 . 1 . . . A 111 LYS CE . 18282 1 954 . 1 1 110 110 LYS N N 15 122.1537 0.059 . 1 . . . A 111 LYS N . 18282 1 955 . 1 1 111 111 SER H H 1 8.2173 0.013 . 1 . . . A 112 SER H . 18282 1 956 . 1 1 111 111 SER HA H 1 4.3949 0.002 . 1 . . . A 112 SER HA . 18282 1 957 . 1 1 111 111 SER HB2 H 1 3.8396 0.05 . 2 . . . A 112 SER HB2 . 18282 1 958 . 1 1 111 111 SER HB3 H 1 3.8394 0.05 . 2 . . . A 112 SER HB3 . 18282 1 959 . 1 1 111 111 SER C C 13 175.1680 0.5 . 1 . . . A 112 SER C . 18282 1 960 . 1 1 111 111 SER CA C 13 58.4555 0.177 . 1 . . . A 112 SER CA . 18282 1 961 . 1 1 111 111 SER CB C 13 63.4946 0.035 . 1 . . . A 112 SER CB . 18282 1 962 . 1 1 111 111 SER N N 15 116.3809 0.278 . 1 . . . A 112 SER N . 18282 1 963 . 1 1 112 112 ASN H H 1 7.9495 0.006 . 1 . . . A 113 ASN H . 18282 1 964 . 1 1 112 112 ASN HA H 1 4.6988 0.016 . 1 . . . A 113 ASN HA . 18282 1 965 . 1 1 112 112 ASN HB3 H 1 2.7581 0.024 . 2 . . . A 113 ASN HB3 . 18282 1 966 . 1 1 112 112 ASN C C 13 175.5518 0.5 . 1 . . . A 113 ASN C . 18282 1 967 . 1 1 112 112 ASN CA C 13 53.5920 0.219 . 1 . . . A 113 ASN CA . 18282 1 968 . 1 1 112 112 ASN CB C 13 38.7723 0.111 . 1 . . . A 113 ASN CB . 18282 1 969 . 1 1 112 112 ASN N N 15 119.7985 0.034 . 1 . . . A 113 ASN N . 18282 1 970 . 1 1 113 113 SER H H 1 7.9701 0.007 . 1 . . . A 114 SER H . 18282 1 971 . 1 1 113 113 SER HA H 1 4.3822 0.05 . 1 . . . A 114 SER HA . 18282 1 972 . 1 1 113 113 SER HB3 H 1 3.8617 0.022 . 2 . . . A 114 SER HB3 . 18282 1 973 . 1 1 113 113 SER C C 13 174.5583 0.5 . 1 . . . A 114 SER C . 18282 1 974 . 1 1 113 113 SER CA C 13 58.9187 0.013 . 1 . . . A 114 SER CA . 18282 1 975 . 1 1 113 113 SER CB C 13 63.4943 0.05 . 1 . . . A 114 SER CB . 18282 1 976 . 1 1 113 113 SER N N 15 115.4299 0.016 . 1 . . . A 114 SER N . 18282 1 977 . 1 1 114 114 GLN H H 1 8.3820 0.002 . 1 . . . A 115 GLN H . 18282 1 978 . 1 1 114 114 GLN HA H 1 4.3474 0.05 . 1 . . . A 115 GLN HA . 18282 1 979 . 1 1 114 114 GLN HB3 H 1 2.0877 0.026 . 2 . . . A 115 GLN HB3 . 18282 1 980 . 1 1 114 114 GLN C C 13 176.2463 0.5 . 1 . . . A 115 GLN C . 18282 1 981 . 1 1 114 114 GLN CA C 13 56.0356 0.036 . 1 . . . A 115 GLN CA . 18282 1 982 . 1 1 114 114 GLN CB C 13 29.1958 0.5 . 1 . . . A 115 GLN CB . 18282 1 983 . 1 1 114 114 GLN N N 15 121.9728 0.04 . 1 . . . A 115 GLN N . 18282 1 984 . 1 1 115 115 THR H H 1 8.0699 0.005 . 1 . . . A 116 THR H . 18282 1 985 . 1 1 115 115 THR HA H 1 4.2376 0.013 . 1 . . . A 116 THR HA . 18282 1 986 . 1 1 115 115 THR HB H 1 4.1647 0.01 . 1 . . . A 116 THR HB . 18282 1 987 . 1 1 115 115 THR C C 13 174.2763 0.5 . 1 . . . A 116 THR C . 18282 1 988 . 1 1 115 115 THR CA C 13 62.2212 0.088 . 1 . . . A 116 THR CA . 18282 1 989 . 1 1 115 115 THR CB C 13 69.4054 0.014 . 1 . . . A 116 THR CB . 18282 1 990 . 1 1 115 115 THR N N 15 114.7008 0.054 . 1 . . . A 116 THR N . 18282 1 991 . 1 1 116 116 ASP H H 1 8.2880 0.007 . 1 . . . A 117 ASP H . 18282 1 992 . 1 1 116 116 ASP HA H 1 4.5751 0.004 . 1 . . . A 117 ASP HA . 18282 1 993 . 1 1 116 116 ASP HB3 H 1 2.6909 0.015 . 2 . . . A 117 ASP HB3 . 18282 1 994 . 1 1 116 116 ASP C C 13 176.2406 0.5 . 1 . . . A 117 ASP C . 18282 1 995 . 1 1 116 116 ASP CA C 13 54.2864 0.109 . 1 . . . A 117 ASP CA . 18282 1 996 . 1 1 116 116 ASP CB C 13 40.6090 0.028 . 1 . . . A 117 ASP CB . 18282 1 997 . 1 1 116 116 ASP N N 15 122.5657 0.014 . 1 . . . A 117 ASP N . 18282 1 998 . 1 1 117 117 LEU H H 1 8.0877 0.004 . 1 . . . A 118 LEU H . 18282 1 999 . 1 1 117 117 LEU HA H 1 4.1632 0.015 . 1 . . . A 118 LEU HA . 18282 1 1000 . 1 1 117 117 LEU HB3 H 1 1.5370 0.021 . 2 . . . A 118 LEU HB3 . 18282 1 1001 . 1 1 117 117 LEU HG H 1 0.8355 0.22 . 1 . . . A 118 LEU HG . 18282 1 1002 . 1 1 117 117 LEU HD21 H 1 0.7556 0.04 . 2 . . . A 118 LEU HD21 . 18282 1 1003 . 1 1 117 117 LEU HD22 H 1 0.7556 0.04 . 2 . . . A 118 LEU HD21 . 18282 1 1004 . 1 1 117 117 LEU HD23 H 1 0.7556 0.04 . 2 . . . A 118 LEU HD21 . 18282 1 1005 . 1 1 117 117 LEU C C 13 177.6367 0.5 . 1 . . . A 118 LEU C . 18282 1 1006 . 1 1 117 117 LEU CA C 13 55.4751 0.112 . 1 . . . A 118 LEU CA . 18282 1 1007 . 1 1 117 117 LEU CB C 13 41.9639 0.185 . 1 . . . A 118 LEU CB . 18282 1 1008 . 1 1 117 117 LEU CG C 13 24.7501 0.066 . 1 . . . A 118 LEU CG . 18282 1 1009 . 1 1 117 117 LEU CD2 C 13 23.0796 0.1 . 2 . . . A 118 LEU CD2 . 18282 1 1010 . 1 1 117 117 LEU N N 15 122.1176 0.029 . 1 . . . A 118 LEU N . 18282 1 1011 . 1 1 118 118 GLU H H 1 8.1344 0.005 . 1 . . . A 119 GLU H . 18282 1 1012 . 1 1 118 118 GLU HA H 1 4.0860 0.018 . 1 . . . A 119 GLU HA . 18282 1 1013 . 1 1 118 118 GLU C C 13 176.2648 0.5 . 1 . . . A 119 GLU C . 18282 1 1014 . 1 1 118 118 GLU CA C 13 56.5694 0.073 . 1 . . . A 119 GLU CA . 18282 1 1015 . 1 1 118 118 GLU CB C 13 29.4858 0.105 . 1 . . . A 119 GLU CB . 18282 1 1016 . 1 1 118 118 GLU CG C 13 35.8965 0.5 . 1 . . . A 119 GLU CG . 18282 1 1017 . 1 1 118 118 GLU N N 15 119.5271 0.051 . 1 . . . A 119 GLU N . 18282 1 1018 . 1 1 119 119 HIS H H 1 8.1341 0.003 . 1 . . . A 120 HIS H . 18282 1 1019 . 1 1 119 119 HIS HA H 1 4.4847 0.05 . 1 . . . A 120 HIS HA . 18282 1 1020 . 1 1 119 119 HIS HB3 H 1 3.0570 0.05 . 2 . . . A 120 HIS HB3 . 18282 1 1021 . 1 1 119 119 HIS CA C 13 55.4216 0.011 . 1 . . . A 120 HIS CA . 18282 1 1022 . 1 1 119 119 HIS CB C 13 28.6284 0.011 . 1 . . . A 120 HIS CB . 18282 1 1023 . 1 1 119 119 HIS N N 15 118.0762 0.067 . 1 . . . A 120 HIS N . 18282 1 1024 . 1 1 120 120 HIS H H 1 8.3719 0.002 . 1 . . . A 121 HIS H . 18282 1 1025 . 1 1 120 120 HIS HA H 1 4.2418 0.017 . 1 . . . A 121 HIS HA . 18282 1 1026 . 1 1 120 120 HIS CA C 13 56.7316 0.5 . 1 . . . A 121 HIS CA . 18282 1 1027 . 1 1 120 120 HIS N N 15 119.3233 0.036 . 1 . . . A 121 HIS N . 18282 1 1028 . 1 1 121 121 HIS H H 1 7.9002 0.006 . 1 . . . A 122 HIS H . 18282 1 1029 . 1 1 121 121 HIS CA C 13 57.0363 0.5 . 1 . . . A 122 HIS CA . 18282 1 1030 . 1 1 121 121 HIS CB C 13 29.9233 0.5 . 1 . . . A 122 HIS CB . 18282 1 1031 . 1 1 121 121 HIS N N 15 126.0319 0.063 . 1 . . . A 122 HIS N . 18282 1 1032 . 1 1 122 122 HIS H H 1 8.5948 0.003 . 1 . . . A 123 HIS H . 18282 1 1033 . 1 1 122 122 HIS HA H 1 4.5949 0.008 . 1 . . . A 123 HIS HA . 18282 1 1034 . 1 1 122 122 HIS HB3 H 1 3.0969 0.024 . 2 . . . A 123 HIS HB3 . 18282 1 1035 . 1 1 122 122 HIS CA C 13 55.3716 0.026 . 1 . . . A 123 HIS CA . 18282 1 1036 . 1 1 122 122 HIS CB C 13 29.1654 0.111 . 1 . . . A 123 HIS CB . 18282 1 1037 . 1 1 122 122 HIS N N 15 121.0117 0.05 . 1 . . . A 123 HIS N . 18282 1 1038 . 1 1 123 123 HIS H H 1 8.5578 0.004 . 1 . . . A 124 HIS H . 18282 1 1039 . 1 1 123 123 HIS CA C 13 57.3805 0.052 . 1 . . . A 124 HIS CA . 18282 1 1040 . 1 1 123 123 HIS CB C 13 35.4906 0.07 . 1 . . . A 124 HIS CB . 18282 1 1041 . 1 1 123 123 HIS N N 15 120.3427 0.051 . 1 . . . A 124 HIS N . 18282 1 1042 . 1 1 124 124 HIS H H 1 8.0692 0.004 . 1 . . . A 125 HIS H . 18282 1 1043 . 1 1 124 124 HIS HA H 1 4.4050 0.004 . 1 . . . A 125 HIS HA . 18282 1 1044 . 1 1 124 124 HIS HB3 H 1 3.0485 0.05 . 2 . . . A 125 HIS HB3 . 18282 1 1045 . 1 1 124 124 HIS CA C 13 56.8796 0.5 . 1 . . . A 125 HIS CA . 18282 1 1046 . 1 1 124 124 HIS CB C 13 29.5355 0.157 . 1 . . . A 125 HIS CB . 18282 1 1047 . 1 1 124 124 HIS N N 15 120.0947 0.009 . 1 . . . A 125 HIS N . 18282 1 stop_ save_