data_6868 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6868 _Entry.Title ; Solution Structure of ydhR protein from Escherichia coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-10-20 _Entry.Accession_date 2005-11-10 _Entry.Last_release_date 2006-04-17 _Entry.Original_release_date 2006-04-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 M. Revington . J. . 6868 2 G. Shaw . S. . 6868 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6868 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 427 6868 '15N chemical shifts' 108 6868 '1H chemical shifts' 690 6868 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-04-17 2005-10-20 original author . 6868 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6868 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16260765 _Citation.Full_citation . _Citation.Title ; Solution structure of the Escherichia coli protein ydhR: a putative mono-oxygenase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 12 _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 3115 _Citation.Page_last 3120 _Citation.Year 2005 _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 M. Revington . . . 6868 1 2 A. Semesi . . . 6868 1 3 A. Yee . . . 6868 1 4 G. Shaw . S. . 6868 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'dimeric apha+beta barrel' 6868 1 homodimer 6868 1 SGC 6868 1 'Structural Genomics' 6868 1 'Structural Genomics Consortium' 6868 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ydhR _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ydhR _Assembly.Entry_ID 6868 _Assembly.ID 1 _Assembly.Name 'Protein ydhR precursor' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 6868 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Protein ydhR precursor, chain A' 1 $ydhR . . . native . . 1 . . 6868 1 2 'Protein ydhR precursor, chain B' 1 $ydhR . . . native . . 1 . . 6868 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 2ASY . . . . . . 6868 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Protein ydhR precursor' abbreviation 6868 1 'Protein ydhR precursor' system 6868 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ydhR _Entity.Sf_category entity _Entity.Sf_framecode ydhR _Entity.Entry_ID 6868 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Protein ydhR precursor' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGTSHHHHHHSSGRENLYFQ GHMATLLQLHFAFNGPFGDA MAEQLKPLAESINQEPGFLW KVWTESEKNHEAGGIYLFTD EKSALAYLEKHTARLKNLGV EEVVAKVFDVNEPLSQINQA KLA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-01-28 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 PDB 1WD6 . "Crystal Structure Of Jw1657 From Escherichia Coli" . . . . . 81.30 123 99.00 99.00 4.95e-64 . . . . 6868 1 2 no PDB 2ASY . "Solution Structure Of Ydhr Protein From Escherichia Coli" . . . . . 100.00 123 100.00 100.00 3.34e-84 . . . . 6868 1 3 no PDB 2HIQ . "Crystal Structure Of Jw1657 From Escherichia Coli" . . . . . 81.30 113 100.00 100.00 2.86e-65 . . . . 6868 1 4 no DBJ BAB35797 . "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 82.11 101 98.02 99.01 2.17e-64 . . . . 6868 1 5 no DBJ BAE76495 . "hypothetical protein [Escherichia coli str. K-12 substr. W3110]" . . . . . 82.11 101 100.00 100.00 3.81e-66 . . . . 6868 1 6 no DBJ BAG77313 . "conserved hypothetical protein [Escherichia coli SE11]" . . . . . 82.11 101 100.00 100.00 3.81e-66 . . . . 6868 1 7 no DBJ BAI25642 . "conserved predicted protein [Escherichia coli O26:H11 str. 11368]" . . . . . 82.11 101 100.00 100.00 3.81e-66 . . . . 6868 1 8 no DBJ BAI30616 . "conserved predicted protein [Escherichia coli O103:H2 str. 12009]" . . . . . 82.11 101 100.00 100.00 3.81e-66 . . . . 6868 1 9 no EMBL CAP76164 . "Protein ydhR [Escherichia coli LF82]" . . . . . 82.11 101 97.03 98.02 5.03e-64 . . . . 6868 1 10 no EMBL CAQ32143 . "predicted mono-oxygenase, subunit of predicted monooxygenase [Escherichia coli BL21(DE3)]" . . . . . 82.11 101 98.02 99.01 3.68e-65 . . . . 6868 1 11 no EMBL CAQ98575 . "conserved hypothetical protein [Escherichia coli IAI1]" . . . . . 82.11 101 100.00 100.00 3.81e-66 . . . . 6868 1 12 no EMBL CAR03026 . "conserved hypothetical protein [Escherichia coli S88]" . . . . . 82.11 101 98.02 99.01 1.44e-64 . . . . 6868 1 13 no EMBL CAR13152 . "conserved hypothetical protein [Escherichia coli UMN026]" . . . . . 82.11 101 98.02 99.01 7.15e-65 . . . . 6868 1 14 no GB AAB47943 . "hypothetical protein [Escherichia coli str. K-12 substr. MG1655]" . . . . . 82.11 101 100.00 100.00 3.81e-66 . . . . 6868 1 15 no GB AAC74737 . "putative monooxygenase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 82.11 101 100.00 100.00 3.81e-66 . . . . 6868 1 16 no GB AAG56654 . "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 82.11 101 98.02 99.01 2.17e-64 . . . . 6868 1 17 no GB AAN43273 . "conserved hypothetical protein [Shigella flexneri 2a str. 301]" . . . . . 82.11 101 100.00 100.00 3.81e-66 . . . . 6868 1 18 no GB AAP17161 . "hypothetical protein S1827 [Shigella flexneri 2a str. 2457T]" . . . . . 82.11 101 100.00 100.00 3.81e-66 . . . . 6868 1 19 no REF NP_288101 . "hypothetical protein Z2694 [Escherichia coli O157:H7 str. EDL933]" . . . . . 82.11 101 98.02 99.01 2.17e-64 . . . . 6868 1 20 no REF NP_310401 . "hypothetical protein ECs2374 [Escherichia coli O157:H7 str. Sakai]" . . . . . 82.11 101 98.02 99.01 2.17e-64 . . . . 6868 1 21 no REF NP_416182 . "putative monooxygenase [Escherichia coli str. K-12 substr. MG1655]" . . . . . 82.11 101 100.00 100.00 3.81e-66 . . . . 6868 1 22 no REF NP_707566 . "monooxygenase [Shigella flexneri 2a str. 301]" . . . . . 82.11 101 100.00 100.00 3.81e-66 . . . . 6868 1 23 no REF NP_837352 . "hypothetical protein S1827 [Shigella flexneri 2a str. 2457T]" . . . . . 82.11 101 100.00 100.00 3.81e-66 . . . . 6868 1 24 no SP P0ACX3 . "RecName: Full=Putative monooxygenase YdhR [Escherichia coli K-12]" . . . . . 82.11 101 100.00 100.00 3.81e-66 . . . . 6868 1 25 no SP P0ACX4 . "RecName: Full=Putative monooxygenase YdhR [Shigella flexneri]" . . . . . 82.11 101 100.00 100.00 3.81e-66 . . . . 6868 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Protein ydhR precursor' abbreviation 6868 1 'Protein ydhR precursor' common 6868 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 -21 MET . 6868 1 2 -20 GLY . 6868 1 3 -19 THR . 6868 1 4 -18 SER . 6868 1 5 -17 HIS . 6868 1 6 -16 HIS . 6868 1 7 -15 HIS . 6868 1 8 -14 HIS . 6868 1 9 -13 HIS . 6868 1 10 -12 HIS . 6868 1 11 -11 SER . 6868 1 12 -10 SER . 6868 1 13 -9 GLY . 6868 1 14 -8 ARG . 6868 1 15 -7 GLU . 6868 1 16 -6 ASN . 6868 1 17 -5 LEU . 6868 1 18 -4 TYR . 6868 1 19 -3 PHE . 6868 1 20 -2 GLN . 6868 1 21 -1 GLY . 6868 1 22 0 HIS . 6868 1 23 1 MET . 6868 1 24 2 ALA . 6868 1 25 3 THR . 6868 1 26 4 LEU . 6868 1 27 5 LEU . 6868 1 28 6 GLN . 6868 1 29 7 LEU . 6868 1 30 8 HIS . 6868 1 31 9 PHE . 6868 1 32 10 ALA . 6868 1 33 11 PHE . 6868 1 34 12 ASN . 6868 1 35 13 GLY . 6868 1 36 14 PRO . 6868 1 37 15 PHE . 6868 1 38 16 GLY . 6868 1 39 17 ASP . 6868 1 40 18 ALA . 6868 1 41 19 MET . 6868 1 42 20 ALA . 6868 1 43 21 GLU . 6868 1 44 22 GLN . 6868 1 45 23 LEU . 6868 1 46 24 LYS . 6868 1 47 25 PRO . 6868 1 48 26 LEU . 6868 1 49 27 ALA . 6868 1 50 28 GLU . 6868 1 51 29 SER . 6868 1 52 30 ILE . 6868 1 53 31 ASN . 6868 1 54 32 GLN . 6868 1 55 33 GLU . 6868 1 56 34 PRO . 6868 1 57 35 GLY . 6868 1 58 36 PHE . 6868 1 59 37 LEU . 6868 1 60 38 TRP . 6868 1 61 39 LYS . 6868 1 62 40 VAL . 6868 1 63 41 TRP . 6868 1 64 42 THR . 6868 1 65 43 GLU . 6868 1 66 44 SER . 6868 1 67 45 GLU . 6868 1 68 46 LYS . 6868 1 69 47 ASN . 6868 1 70 48 HIS . 6868 1 71 49 GLU . 6868 1 72 50 ALA . 6868 1 73 51 GLY . 6868 1 74 52 GLY . 6868 1 75 53 ILE . 6868 1 76 54 TYR . 6868 1 77 55 LEU . 6868 1 78 56 PHE . 6868 1 79 57 THR . 6868 1 80 58 ASP . 6868 1 81 59 GLU . 6868 1 82 60 LYS . 6868 1 83 61 SER . 6868 1 84 62 ALA . 6868 1 85 63 LEU . 6868 1 86 64 ALA . 6868 1 87 65 TYR . 6868 1 88 66 LEU . 6868 1 89 67 GLU . 6868 1 90 68 LYS . 6868 1 91 69 HIS . 6868 1 92 70 THR . 6868 1 93 71 ALA . 6868 1 94 72 ARG . 6868 1 95 73 LEU . 6868 1 96 74 LYS . 6868 1 97 75 ASN . 6868 1 98 76 LEU . 6868 1 99 77 GLY . 6868 1 100 78 VAL . 6868 1 101 79 GLU . 6868 1 102 80 GLU . 6868 1 103 81 VAL . 6868 1 104 82 VAL . 6868 1 105 83 ALA . 6868 1 106 84 LYS . 6868 1 107 85 VAL . 6868 1 108 86 PHE . 6868 1 109 87 ASP . 6868 1 110 88 VAL . 6868 1 111 89 ASN . 6868 1 112 90 GLU . 6868 1 113 91 PRO . 6868 1 114 92 LEU . 6868 1 115 93 SER . 6868 1 116 94 GLN . 6868 1 117 95 ILE . 6868 1 118 96 ASN . 6868 1 119 97 GLN . 6868 1 120 98 ALA . 6868 1 121 99 LYS . 6868 1 122 100 LEU . 6868 1 123 101 ALA . 6868 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 . MET 1 1 6868 1 . GLY 2 2 6868 1 . THR 3 3 6868 1 . SER 4 4 6868 1 . HIS 5 5 6868 1 . HIS 6 6 6868 1 . HIS 7 7 6868 1 . HIS 8 8 6868 1 . HIS 9 9 6868 1 . HIS 10 10 6868 1 . SER 11 11 6868 1 . SER 12 12 6868 1 . GLY 13 13 6868 1 . ARG 14 14 6868 1 . GLU 15 15 6868 1 . ASN 16 16 6868 1 . LEU 17 17 6868 1 . TYR 18 18 6868 1 . PHE 19 19 6868 1 . GLN 20 20 6868 1 . GLY 21 21 6868 1 . HIS 22 22 6868 1 . MET 23 23 6868 1 . ALA 24 24 6868 1 . THR 25 25 6868 1 . LEU 26 26 6868 1 . LEU 27 27 6868 1 . GLN 28 28 6868 1 . LEU 29 29 6868 1 . HIS 30 30 6868 1 . PHE 31 31 6868 1 . ALA 32 32 6868 1 . PHE 33 33 6868 1 . ASN 34 34 6868 1 . GLY 35 35 6868 1 . PRO 36 36 6868 1 . PHE 37 37 6868 1 . GLY 38 38 6868 1 . ASP 39 39 6868 1 . ALA 40 40 6868 1 . MET 41 41 6868 1 . ALA 42 42 6868 1 . GLU 43 43 6868 1 . GLN 44 44 6868 1 . LEU 45 45 6868 1 . LYS 46 46 6868 1 . PRO 47 47 6868 1 . LEU 48 48 6868 1 . ALA 49 49 6868 1 . GLU 50 50 6868 1 . SER 51 51 6868 1 . ILE 52 52 6868 1 . ASN 53 53 6868 1 . GLN 54 54 6868 1 . GLU 55 55 6868 1 . PRO 56 56 6868 1 . GLY 57 57 6868 1 . PHE 58 58 6868 1 . LEU 59 59 6868 1 . TRP 60 60 6868 1 . LYS 61 61 6868 1 . VAL 62 62 6868 1 . TRP 63 63 6868 1 . THR 64 64 6868 1 . GLU 65 65 6868 1 . SER 66 66 6868 1 . GLU 67 67 6868 1 . LYS 68 68 6868 1 . ASN 69 69 6868 1 . HIS 70 70 6868 1 . GLU 71 71 6868 1 . ALA 72 72 6868 1 . GLY 73 73 6868 1 . GLY 74 74 6868 1 . ILE 75 75 6868 1 . TYR 76 76 6868 1 . LEU 77 77 6868 1 . PHE 78 78 6868 1 . THR 79 79 6868 1 . ASP 80 80 6868 1 . GLU 81 81 6868 1 . LYS 82 82 6868 1 . SER 83 83 6868 1 . ALA 84 84 6868 1 . LEU 85 85 6868 1 . ALA 86 86 6868 1 . TYR 87 87 6868 1 . LEU 88 88 6868 1 . GLU 89 89 6868 1 . LYS 90 90 6868 1 . HIS 91 91 6868 1 . THR 92 92 6868 1 . ALA 93 93 6868 1 . ARG 94 94 6868 1 . LEU 95 95 6868 1 . LYS 96 96 6868 1 . ASN 97 97 6868 1 . LEU 98 98 6868 1 . GLY 99 99 6868 1 . VAL 100 100 6868 1 . GLU 101 101 6868 1 . GLU 102 102 6868 1 . VAL 103 103 6868 1 . VAL 104 104 6868 1 . ALA 105 105 6868 1 . LYS 106 106 6868 1 . VAL 107 107 6868 1 . PHE 108 108 6868 1 . ASP 109 109 6868 1 . VAL 110 110 6868 1 . ASN 111 111 6868 1 . GLU 112 112 6868 1 . PRO 113 113 6868 1 . LEU 114 114 6868 1 . SER 115 115 6868 1 . GLN 116 116 6868 1 . ILE 117 117 6868 1 . ASN 118 118 6868 1 . GLN 119 119 6868 1 . ALA 120 120 6868 1 . LYS 121 121 6868 1 . LEU 122 122 6868 1 . ALA 123 123 6868 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6868 _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 $ydhR . 562 . . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 6868 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 6868 _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 $ydhR . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 6868 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6868 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Protein ydhR precursor' '[U-15N; U-13C]' . . 1 $ydhR . . 0.5 . . mM . . . . 6868 1 2 MES . . . . . . . 25 . . mM . . . . 6868 1 3 NaCl . . . . . . . 450 . . mM . . . . 6868 1 4 'Sodium Azide' . . . . . . . 0.01 . . % . . . . 6868 1 5 H2O . . . . . . . 90 . . % . . . . 6868 1 6 D2O . . . . . . . 10 . . % . . . . 6868 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6868 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Protein ydhR precursor' '[U-15N; U-13C]' . . 1 $ydhR . . 0.5 . . mM . . . . 6868 2 2 MES . . . . . . . 25 . . mM . . . . 6868 2 3 NaCl . . . . . . . 450 . . mM . . . . 6868 2 4 'Sodium Azide' . . . . . . . 0.01 . . % . . . . 6868 2 5 D2O . . . . . . . 100 . . % . . . . 6868 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6868 _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' 450 . mM 6868 1 pH 6.5 . pH 6868 1 pressure 1 . atm 6868 1 temperature 303 . K 6868 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 6868 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1B _Software.Details 'Varian Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6868 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6868 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2.3 _Software.Details ; Frank Delaglio Stephan Grzesiek, Guang Zhu, Geerten W. Vuister, John Pfeifer, and Ad Bax. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6868 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 6868 _Software.ID 3 _Software.Name NMRView _Software.Version 5.2.2 _Software.Details 'Bruce Johnson' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6868 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 6868 _Software.ID 4 _Software.Name CYANA _Software.Version 2.032.3 _Software.Details 'Guntert, P., Mumenthaler, C. and Wuthrich, K.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6868 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6868 _Software.ID 5 _Software.Name CNS _Software.Version 1.1 _Software.Details ; A.T.Brunger, P.D.Adams, G.M.Clore, W.L.Delano, P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6868 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6868 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6868 _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 NMR_spectrometer Varian INOVA . 600 . . . 6868 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 6868 _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 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6868 1 2 '3D 13C-aliphatic region-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6868 1 3 '3D 13C-aromatic region-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6868 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6868 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6868 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 13C-aliphatic region-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6868 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 13C-aromatic region-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6868 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.25144952 . . . . . . . . . 6868 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.00 internal cylindrical parallel . . . . . . 6868 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.10132905 . . . . . . . . . 6868 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6868 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6868 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 23 23 MET CA C 13 55.308 0.060 . 1 . . . . . . . . 6868 1 2 . 1 1 23 23 MET HA H 1 4.829 0.030 . 1 . . . . . . . . 6868 1 3 . 1 1 23 23 MET CB C 13 34.151 0.060 . 1 . . . . . . . . 6868 1 4 . 1 1 23 23 MET HB2 H 1 2.420 0.030 . 1 . . . . . . . . 6868 1 5 . 1 1 23 23 MET HB3 H 1 2.530 0.030 . 1 . . . . . . . . 6868 1 6 . 1 1 23 23 MET CG C 13 32.583 0.060 . 1 . . . . . . . . 6868 1 7 . 1 1 23 23 MET HG2 H 1 2.680 0.030 . 1 . . . . . . . . 6868 1 8 . 1 1 23 23 MET HG3 H 1 2.750 0.030 . 1 . . . . . . . . 6868 1 9 . 1 1 23 23 MET C C 13 174.848 0.060 . 1 . . . . . . . . 6868 1 10 . 1 1 24 24 ALA N N 15 124.398 0.50 . 1 . . . . . . . . 6868 1 11 . 1 1 24 24 ALA H H 1 8.323 0.030 . 1 . . . . . . . . 6868 1 12 . 1 1 24 24 ALA CA C 13 53.450 0.060 . 1 . . . . . . . . 6868 1 13 . 1 1 24 24 ALA HA H 1 4.409 0.030 . 1 . . . . . . . . 6868 1 14 . 1 1 24 24 ALA CB C 13 18.470 0.060 . 1 . . . . . . . . 6868 1 15 . 1 1 24 24 ALA HB1 H 1 1.340 0.030 . 1 . . . . . . . . 6868 1 16 . 1 1 24 24 ALA HB2 H 1 1.340 0.030 . 1 . . . . . . . . 6868 1 17 . 1 1 24 24 ALA HB3 H 1 1.340 0.030 . 1 . . . . . . . . 6868 1 18 . 1 1 24 24 ALA C C 13 176.159 0.060 . 1 . . . . . . . . 6868 1 19 . 1 1 25 25 THR N N 15 116.798 0.50 . 1 . . . . . . . . 6868 1 20 . 1 1 25 25 THR H H 1 8.328 0.030 . 1 . . . . . . . . 6868 1 21 . 1 1 25 25 THR CA C 13 62.069 0.060 . 1 . . . . . . . . 6868 1 22 . 1 1 25 25 THR HA H 1 4.940 0.030 . 1 . . . . . . . . 6868 1 23 . 1 1 25 25 THR CB C 13 72.600 0.060 . 1 . . . . . . . . 6868 1 24 . 1 1 25 25 THR HB H 1 3.362 0.030 . 1 . . . . . . . . 6868 1 25 . 1 1 25 25 THR CG2 C 13 22.471 0.060 . 1 . . . . . . . . 6868 1 26 . 1 1 25 25 THR HG21 H 1 1.080 0.030 . 1 . . . . . . . . 6868 1 27 . 1 1 25 25 THR HG22 H 1 1.080 0.030 . 1 . . . . . . . . 6868 1 28 . 1 1 25 25 THR HG23 H 1 1.080 0.030 . 1 . . . . . . . . 6868 1 29 . 1 1 25 25 THR C C 13 171.171 0.060 . 1 . . . . . . . . 6868 1 30 . 1 1 26 26 LEU N N 15 129.992 0.50 . 1 . . . . . . . . 6868 1 31 . 1 1 26 26 LEU H H 1 9.409 0.030 . 1 . . . . . . . . 6868 1 32 . 1 1 26 26 LEU CA C 13 53.000 0.060 . 1 . . . . . . . . 6868 1 33 . 1 1 26 26 LEU HA H 1 5.532 0.030 . 1 . . . . . . . . 6868 1 34 . 1 1 26 26 LEU CB C 13 46.424 0.060 . 1 . . . . . . . . 6868 1 35 . 1 1 26 26 LEU HB2 H 1 1.293 0.030 . 1 . . . . . . . . 6868 1 36 . 1 1 26 26 LEU HB3 H 1 1.670 0.030 . 1 . . . . . . . . 6868 1 37 . 1 1 26 26 LEU CG C 13 26.070 0.060 . 1 . . . . . . . . 6868 1 38 . 1 1 26 26 LEU HG H 1 0.979 0.030 . 1 . . . . . . . . 6868 1 39 . 1 1 26 26 LEU CD1 C 13 26.310 0.060 . 1 . . . . . . . . 6868 1 40 . 1 1 26 26 LEU HD11 H 1 0.629 0.030 . 1 . . . . . . . . 6868 1 41 . 1 1 26 26 LEU HD12 H 1 0.629 0.030 . 1 . . . . . . . . 6868 1 42 . 1 1 26 26 LEU HD13 H 1 0.629 0.030 . 1 . . . . . . . . 6868 1 43 . 1 1 26 26 LEU CD2 C 13 26.310 0.060 . 1 . . . . . . . . 6868 1 44 . 1 1 26 26 LEU HD21 H 1 0.866 0.030 . 1 . . . . . . . . 6868 1 45 . 1 1 26 26 LEU HD22 H 1 0.866 0.030 . 1 . . . . . . . . 6868 1 46 . 1 1 26 26 LEU HD23 H 1 0.866 0.030 . 1 . . . . . . . . 6868 1 47 . 1 1 26 26 LEU C C 13 174.885 0.060 . 1 . . . . . . . . 6868 1 48 . 1 1 27 27 LEU N N 15 126.255 0.50 . 1 . . . . . . . . 6868 1 49 . 1 1 27 27 LEU H H 1 9.378 0.030 . 1 . . . . . . . . 6868 1 50 . 1 1 27 27 LEU CA C 13 53.250 0.060 . 1 . . . . . . . . 6868 1 51 . 1 1 27 27 LEU HA H 1 5.330 0.030 . 1 . . . . . . . . 6868 1 52 . 1 1 27 27 LEU CB C 13 45.903 0.060 . 1 . . . . . . . . 6868 1 53 . 1 1 27 27 LEU HB2 H 1 1.526 0.030 . 1 . . . . . . . . 6868 1 54 . 1 1 27 27 LEU HB3 H 1 1.876 0.030 . 1 . . . . . . . . 6868 1 55 . 1 1 27 27 LEU CG C 13 27.733 0.060 . 1 . . . . . . . . 6868 1 56 . 1 1 27 27 LEU HG H 1 1.620 0.030 . 1 . . . . . . . . 6868 1 57 . 1 1 27 27 LEU CD1 C 13 25.817 0.060 . 1 . . . . . . . . 6868 1 58 . 1 1 27 27 LEU HD11 H 1 0.865 0.030 . 1 . . . . . . . . 6868 1 59 . 1 1 27 27 LEU HD12 H 1 0.865 0.030 . 1 . . . . . . . . 6868 1 60 . 1 1 27 27 LEU HD13 H 1 0.865 0.030 . 1 . . . . . . . . 6868 1 61 . 1 1 27 27 LEU CD2 C 13 25.818 0.060 . 1 . . . . . . . . 6868 1 62 . 1 1 27 27 LEU HD21 H 1 0.698 0.030 . 1 . . . . . . . . 6868 1 63 . 1 1 27 27 LEU HD22 H 1 0.698 0.030 . 1 . . . . . . . . 6868 1 64 . 1 1 27 27 LEU HD23 H 1 0.698 0.030 . 1 . . . . . . . . 6868 1 65 . 1 1 27 27 LEU C C 13 173.747 0.060 . 1 . . . . . . . . 6868 1 66 . 1 1 28 28 GLN N N 15 127.355 0.50 . 1 . . . . . . . . 6868 1 67 . 1 1 28 28 GLN H H 1 9.150 0.030 . 1 . . . . . . . . 6868 1 68 . 1 1 28 28 GLN CA C 13 53.740 0.060 . 1 . . . . . . . . 6868 1 69 . 1 1 28 28 GLN HA H 1 5.305 0.030 . 1 . . . . . . . . 6868 1 70 . 1 1 28 28 GLN CB C 13 32.676 0.060 . 1 . . . . . . . . 6868 1 71 . 1 1 28 28 GLN HB2 H 1 2.165 0.030 . 1 . . . . . . . . 6868 1 72 . 1 1 28 28 GLN HB3 H 1 2.057 0.030 . 1 . . . . . . . . 6868 1 73 . 1 1 28 28 GLN CG C 13 33.666 0.060 . 1 . . . . . . . . 6868 1 74 . 1 1 28 28 GLN HG2 H 1 2.259 0.030 . 1 . . . . . . . . 6868 1 75 . 1 1 28 28 GLN HG3 H 1 2.393 0.030 . 1 . . . . . . . . 6868 1 76 . 1 1 28 28 GLN NE2 N 15 111.880 0.50 . 1 . . . . . . . . 6868 1 77 . 1 1 28 28 GLN HE21 H 1 8.420 0.030 . 1 . . . . . . . . 6868 1 78 . 1 1 28 28 GLN HE22 H 1 5.980 0.030 . 1 . . . . . . . . 6868 1 79 . 1 1 28 28 GLN C C 13 173.636 0.060 . 1 . . . . . . . . 6868 1 80 . 1 1 29 29 LEU N N 15 126.470 0.50 . 1 . . . . . . . . 6868 1 81 . 1 1 29 29 LEU H H 1 9.014 0.030 . 1 . . . . . . . . 6868 1 82 . 1 1 29 29 LEU CA C 13 54.852 0.060 . 1 . . . . . . . . 6868 1 83 . 1 1 29 29 LEU HA H 1 5.880 0.030 . 1 . . . . . . . . 6868 1 84 . 1 1 29 29 LEU CB C 13 47.392 0.060 . 1 . . . . . . . . 6868 1 85 . 1 1 29 29 LEU HB2 H 1 1.998 0.030 . 1 . . . . . . . . 6868 1 86 . 1 1 29 29 LEU HB3 H 1 1.876 0.030 . 1 . . . . . . . . 6868 1 87 . 1 1 29 29 LEU CG C 13 28.945 0.060 . 1 . . . . . . . . 6868 1 88 . 1 1 29 29 LEU HG H 1 1.888 0.030 . 1 . . . . . . . . 6868 1 89 . 1 1 29 29 LEU CD1 C 13 23.368 0.060 . 1 . . . . . . . . 6868 1 90 . 1 1 29 29 LEU HD11 H 1 1.116 0.030 . 1 . . . . . . . . 6868 1 91 . 1 1 29 29 LEU HD12 H 1 1.116 0.030 . 1 . . . . . . . . 6868 1 92 . 1 1 29 29 LEU HD13 H 1 1.116 0.030 . 1 . . . . . . . . 6868 1 93 . 1 1 29 29 LEU CD2 C 13 26.800 0.060 . 1 . . . . . . . . 6868 1 94 . 1 1 29 29 LEU HD21 H 1 1.126 0.030 . 1 . . . . . . . . 6868 1 95 . 1 1 29 29 LEU HD22 H 1 1.126 0.030 . 1 . . . . . . . . 6868 1 96 . 1 1 29 29 LEU HD23 H 1 1.126 0.030 . 1 . . . . . . . . 6868 1 97 . 1 1 29 29 LEU C C 13 176.915 0.060 . 1 . . . . . . . . 6868 1 98 . 1 1 30 30 HIS N N 15 118.039 0.50 . 1 . . . . . . . . 6868 1 99 . 1 1 30 30 HIS H H 1 8.918 0.030 . 1 . . . . . . . . 6868 1 100 . 1 1 30 30 HIS CA C 13 57.661 0.060 . 1 . . . . . . . . 6868 1 101 . 1 1 30 30 HIS HA H 1 5.150 0.030 . 1 . . . . . . . . 6868 1 102 . 1 1 30 30 HIS CB C 13 33.795 0.060 . 1 . . . . . . . . 6868 1 103 . 1 1 30 30 HIS HB2 H 1 3.357 0.030 . 1 . . . . . . . . 6868 1 104 . 1 1 30 30 HIS HB3 H 1 3.010 0.030 . 1 . . . . . . . . 6868 1 105 . 1 1 30 30 HIS CD2 C 13 118.524 0.060 . 1 . . . . . . . . 6868 1 106 . 1 1 30 30 HIS HD2 H 1 6.941 0.030 . 1 . . . . . . . . 6868 1 107 . 1 1 30 30 HIS CE1 C 13 138.604 0.060 . 1 . . . . . . . . 6868 1 108 . 1 1 30 30 HIS HE1 H 1 7.789 0.030 . 1 . . . . . . . . 6868 1 109 . 1 1 30 30 HIS C C 13 172.829 0.060 . 1 . . . . . . . . 6868 1 110 . 1 1 31 31 PHE N N 15 114.469 0.50 . 1 . . . . . . . . 6868 1 111 . 1 1 31 31 PHE H H 1 8.666 0.030 . 1 . . . . . . . . 6868 1 112 . 1 1 31 31 PHE CA C 13 55.210 0.060 . 1 . . . . . . . . 6868 1 113 . 1 1 31 31 PHE HA H 1 5.761 0.030 . 1 . . . . . . . . 6868 1 114 . 1 1 31 31 PHE CB C 13 41.004 0.060 . 1 . . . . . . . . 6868 1 115 . 1 1 31 31 PHE HB2 H 1 3.372 0.030 . 1 . . . . . . . . 6868 1 116 . 1 1 31 31 PHE HB3 H 1 3.611 0.030 . 1 . . . . . . . . 6868 1 117 . 1 1 31 31 PHE CD1 C 13 133.804 0.060 . 3 . . . . . . . . 6868 1 118 . 1 1 31 31 PHE HD1 H 1 7.077 0.030 . 3 . . . . . . . . 6868 1 119 . 1 1 31 31 PHE HE1 H 1 6.845 0.030 . 3 . . . . . . . . 6868 1 120 . 1 1 31 31 PHE C C 13 174.682 0.060 . 1 . . . . . . . . 6868 1 121 . 1 1 32 32 ALA N N 15 122.800 0.50 . 1 . . . . . . . . 6868 1 122 . 1 1 32 32 ALA H H 1 9.018 0.030 . 1 . . . . . . . . 6868 1 123 . 1 1 32 32 ALA CA C 13 52.760 0.060 . 1 . . . . . . . . 6868 1 124 . 1 1 32 32 ALA HA H 1 5.067 0.030 . 1 . . . . . . . . 6868 1 125 . 1 1 32 32 ALA CB C 13 19.440 0.060 . 1 . . . . . . . . 6868 1 126 . 1 1 32 32 ALA HB1 H 1 1.789 0.030 . 1 . . . . . . . . 6868 1 127 . 1 1 32 32 ALA HB2 H 1 1.789 0.030 . 1 . . . . . . . . 6868 1 128 . 1 1 32 32 ALA HB3 H 1 1.789 0.030 . 1 . . . . . . . . 6868 1 129 . 1 1 32 32 ALA C C 13 178.328 0.060 . 1 . . . . . . . . 6868 1 130 . 1 1 33 33 PHE N N 15 123.733 0.50 . 1 . . . . . . . . 6868 1 131 . 1 1 33 33 PHE H H 1 8.772 0.030 . 1 . . . . . . . . 6868 1 132 . 1 1 33 33 PHE CA C 13 60.110 0.060 . 1 . . . . . . . . 6868 1 133 . 1 1 33 33 PHE HA H 1 3.343 0.030 . 1 . . . . . . . . 6868 1 134 . 1 1 33 33 PHE CB C 13 41.001 0.060 . 1 . . . . . . . . 6868 1 135 . 1 1 33 33 PHE HB2 H 1 2.730 0.030 . 1 . . . . . . . . 6868 1 136 . 1 1 33 33 PHE HB3 H 1 2.953 0.030 . 1 . . . . . . . . 6868 1 137 . 1 1 33 33 PHE CD1 C 13 133.804 0.060 . 1 . . . . . . . . 6868 1 138 . 1 1 33 33 PHE HD1 H 1 7.069 0.030 . 1 . . . . . . . . 6868 1 139 . 1 1 33 33 PHE C C 13 174.565 0.060 . 1 . . . . . . . . 6868 1 140 . 1 1 34 34 ASN N N 15 121.405 0.50 . 1 . . . . . . . . 6868 1 141 . 1 1 34 34 ASN H H 1 8.244 0.030 . 1 . . . . . . . . 6868 1 142 . 1 1 34 34 ASN CA C 13 53.850 0.060 . 1 . . . . . . . . 6868 1 143 . 1 1 34 34 ASN HA H 1 4.970 0.030 . 1 . . . . . . . . 6868 1 144 . 1 1 34 34 ASN CB C 13 39.948 0.060 . 1 . . . . . . . . 6868 1 145 . 1 1 34 34 ASN HB2 H 1 2.912 0.030 . 1 . . . . . . . . 6868 1 146 . 1 1 34 34 ASN HB3 H 1 2.656 0.030 . 1 . . . . . . . . 6868 1 147 . 1 1 34 34 ASN ND2 N 15 112.960 0.50 . 1 . . . . . . . . 6868 1 148 . 1 1 34 34 ASN HD21 H 1 7.600 0.030 . 1 . . . . . . . . 6868 1 149 . 1 1 34 34 ASN HD22 H 1 6.950 0.030 . 1 . . . . . . . . 6868 1 150 . 1 1 34 34 ASN C C 13 174.669 0.060 . 1 . . . . . . . . 6868 1 151 . 1 1 35 35 GLY N N 15 106.434 0.50 . 1 . . . . . . . . 6868 1 152 . 1 1 35 35 GLY H H 1 5.270 0.030 . 1 . . . . . . . . 6868 1 153 . 1 1 35 35 GLY CA C 13 45.400 0.060 . 1 . . . . . . . . 6868 1 154 . 1 1 35 35 GLY HA2 H 1 4.120 0.030 . 1 . . . . . . . . 6868 1 155 . 1 1 35 35 GLY HA3 H 1 3.943 0.030 . 1 . . . . . . . . 6868 1 156 . 1 1 36 36 PRO CA C 13 62.069 0.060 . 1 . . . . . . . . 6868 1 157 . 1 1 36 36 PRO HA H 1 4.493 0.030 . 1 . . . . . . . . 6868 1 158 . 1 1 36 36 PRO CB C 13 35.362 0.060 . 1 . . . . . . . . 6868 1 159 . 1 1 36 36 PRO HB2 H 1 2.448 0.030 . 1 . . . . . . . . 6868 1 160 . 1 1 36 36 PRO HB3 H 1 2.046 0.030 . 1 . . . . . . . . 6868 1 161 . 1 1 36 36 PRO CG C 13 26.798 0.060 . 1 . . . . . . . . 6868 1 162 . 1 1 36 36 PRO HG2 H 1 1.551 0.030 . 1 . . . . . . . . 6868 1 163 . 1 1 36 36 PRO HG3 H 1 1.888 0.030 . 1 . . . . . . . . 6868 1 164 . 1 1 36 36 PRO CD C 13 49.822 0.060 . 1 . . . . . . . . 6868 1 165 . 1 1 36 36 PRO HD2 H 1 3.747 0.030 . 1 . . . . . . . . 6868 1 166 . 1 1 36 36 PRO HD3 H 1 3.700 0.030 . 1 . . . . . . . . 6868 1 167 . 1 1 36 36 PRO C C 13 173.040 0.060 . 1 . . . . . . . . 6868 1 168 . 1 1 37 37 PHE N N 15 114.697 0.50 . 1 . . . . . . . . 6868 1 169 . 1 1 37 37 PHE H H 1 8.369 0.030 . 1 . . . . . . . . 6868 1 170 . 1 1 37 37 PHE CA C 13 58.150 0.060 . 1 . . . . . . . . 6868 1 171 . 1 1 37 37 PHE HA H 1 4.491 0.030 . 1 . . . . . . . . 6868 1 172 . 1 1 37 37 PHE CB C 13 43.450 0.060 . 1 . . . . . . . . 6868 1 173 . 1 1 37 37 PHE HB2 H 1 4.142 0.030 . 1 . . . . . . . . 6868 1 174 . 1 1 37 37 PHE HB3 H 1 2.168 0.030 . 1 . . . . . . . . 6868 1 175 . 1 1 37 37 PHE CD1 C 13 133.004 0.060 . 3 . . . . . . . . 6868 1 176 . 1 1 37 37 PHE HD1 H 1 7.710 0.030 . 3 . . . . . . . . 6868 1 177 . 1 1 37 37 PHE CE1 C 13 131.404 0.060 . 3 . . . . . . . . 6868 1 178 . 1 1 37 37 PHE HE1 H 1 7.463 0.030 . 3 . . . . . . . . 6868 1 179 . 1 1 37 37 PHE C C 13 177.810 0.060 . 1 . . . . . . . . 6868 1 180 . 1 1 38 38 GLY N N 15 114.056 0.50 . 1 . . . . . . . . 6868 1 181 . 1 1 38 38 GLY H H 1 11.215 0.030 . 1 . . . . . . . . 6868 1 182 . 1 1 38 38 GLY CA C 13 46.887 0.060 . 1 . . . . . . . . 6868 1 183 . 1 1 38 38 GLY HA2 H 1 3.622 0.030 . 1 . . . . . . . . 6868 1 184 . 1 1 38 38 GLY HA3 H 1 4.120 0.030 . 1 . . . . . . . . 6868 1 185 . 1 1 38 38 GLY C C 13 177.207 0.060 . 1 . . . . . . . . 6868 1 186 . 1 1 39 39 ASP N N 15 128.013 0.50 . 1 . . . . . . . . 6868 1 187 . 1 1 39 39 ASP H H 1 9.123 0.030 . 1 . . . . . . . . 6868 1 188 . 1 1 39 39 ASP CA C 13 57.660 0.060 . 1 . . . . . . . . 6868 1 189 . 1 1 39 39 ASP HA H 1 4.449 0.030 . 1 . . . . . . . . 6868 1 190 . 1 1 39 39 ASP CB C 13 40.024 0.060 . 1 . . . . . . . . 6868 1 191 . 1 1 39 39 ASP HB2 H 1 2.870 0.030 . 1 . . . . . . . . 6868 1 192 . 1 1 39 39 ASP HB3 H 1 2.719 0.030 . 1 . . . . . . . . 6868 1 193 . 1 1 39 39 ASP C C 13 178.323 0.060 . 1 . . . . . . . . 6868 1 194 . 1 1 40 40 ALA N N 15 122.228 0.50 . 1 . . . . . . . . 6868 1 195 . 1 1 40 40 ALA H H 1 8.226 0.030 . 1 . . . . . . . . 6868 1 196 . 1 1 40 40 ALA CA C 13 54.720 0.060 . 1 . . . . . . . . 6868 1 197 . 1 1 40 40 ALA HA H 1 4.394 0.030 . 1 . . . . . . . . 6868 1 198 . 1 1 40 40 ALA CB C 13 18.959 0.060 . 1 . . . . . . . . 6868 1 199 . 1 1 40 40 ALA HB1 H 1 1.665 0.030 . 1 . . . . . . . . 6868 1 200 . 1 1 40 40 ALA HB2 H 1 1.665 0.030 . 1 . . . . . . . . 6868 1 201 . 1 1 40 40 ALA HB3 H 1 1.665 0.030 . 1 . . . . . . . . 6868 1 202 . 1 1 40 40 ALA C C 13 180.269 0.060 . 1 . . . . . . . . 6868 1 203 . 1 1 41 41 MET N N 15 121.118 0.50 . 1 . . . . . . . . 6868 1 204 . 1 1 41 41 MET H H 1 6.929 0.030 . 1 . . . . . . . . 6868 1 205 . 1 1 41 41 MET CA C 13 59.127 0.060 . 1 . . . . . . . . 6868 1 206 . 1 1 41 41 MET HA H 1 3.768 0.030 . 1 . . . . . . . . 6868 1 207 . 1 1 41 41 MET CB C 13 33.656 0.060 . 1 . . . . . . . . 6868 1 208 . 1 1 41 41 MET HB2 H 1 2.183 0.030 . 1 . . . . . . . . 6868 1 209 . 1 1 41 41 MET HB3 H 1 2.272 0.030 . 1 . . . . . . . . 6868 1 210 . 1 1 41 41 MET CG C 13 34.158 0.060 . 1 . . . . . . . . 6868 1 211 . 1 1 41 41 MET HG2 H 1 2.600 0.030 . 1 . . . . . . . . 6868 1 212 . 1 1 41 41 MET HG3 H 1 2.477 0.030 . 1 . . . . . . . . 6868 1 213 . 1 1 41 41 MET C C 13 177.427 0.060 . 1 . . . . . . . . 6868 1 214 . 1 1 42 42 ALA N N 15 119.798 0.50 . 1 . . . . . . . . 6868 1 215 . 1 1 42 42 ALA H H 1 7.940 0.030 . 1 . . . . . . . . 6868 1 216 . 1 1 42 42 ALA CA C 13 54.230 0.060 . 1 . . . . . . . . 6868 1 217 . 1 1 42 42 ALA HA H 1 3.728 0.030 . 1 . . . . . . . . 6868 1 218 . 1 1 42 42 ALA CB C 13 17.970 0.060 . 1 . . . . . . . . 6868 1 219 . 1 1 42 42 ALA HB1 H 1 1.533 0.030 . 1 . . . . . . . . 6868 1 220 . 1 1 42 42 ALA HB2 H 1 1.533 0.030 . 1 . . . . . . . . 6868 1 221 . 1 1 42 42 ALA HB3 H 1 1.533 0.030 . 1 . . . . . . . . 6868 1 222 . 1 1 42 42 ALA C C 13 178.440 0.060 . 1 . . . . . . . . 6868 1 223 . 1 1 43 43 GLU N N 15 114.803 0.50 . 1 . . . . . . . . 6868 1 224 . 1 1 43 43 GLU H H 1 7.670 0.030 . 1 . . . . . . . . 6868 1 225 . 1 1 43 43 GLU CA C 13 59.170 0.060 . 1 . . . . . . . . 6868 1 226 . 1 1 43 43 GLU HA H 1 4.090 0.030 . 1 . . . . . . . . 6868 1 227 . 1 1 43 43 GLU CB C 13 30.220 0.060 . 1 . . . . . . . . 6868 1 228 . 1 1 43 43 GLU HB2 H 1 1.942 0.030 . 1 . . . . . . . . 6868 1 229 . 1 1 43 43 GLU HB3 H 1 2.163 0.030 . 1 . . . . . . . . 6868 1 230 . 1 1 43 43 GLU CG C 13 30.220 0.060 . 1 . . . . . . . . 6868 1 231 . 1 1 43 43 GLU HG2 H 1 1.948 0.030 . 1 . . . . . . . . 6868 1 232 . 1 1 43 43 GLU HG3 H 1 2.171 0.030 . 1 . . . . . . . . 6868 1 233 . 1 1 43 43 GLU C C 13 178.600 0.060 . 1 . . . . . . . . 6868 1 234 . 1 1 44 44 GLN N N 15 116.288 0.50 . 1 . . . . . . . . 6868 1 235 . 1 1 44 44 GLN H H 1 7.813 0.030 . 1 . . . . . . . . 6868 1 236 . 1 1 44 44 GLN CA C 13 59.130 0.060 . 1 . . . . . . . . 6868 1 237 . 1 1 44 44 GLN HA H 1 4.242 0.030 . 1 . . . . . . . . 6868 1 238 . 1 1 44 44 GLN CB C 13 30.220 0.060 . 1 . . . . . . . . 6868 1 239 . 1 1 44 44 GLN HB2 H 1 2.011 0.030 . 1 . . . . . . . . 6868 1 240 . 1 1 44 44 GLN HB3 H 1 2.121 0.030 . 1 . . . . . . . . 6868 1 241 . 1 1 44 44 GLN CG C 13 34.545 0.060 . 1 . . . . . . . . 6868 1 242 . 1 1 44 44 GLN HG2 H 1 2.152 0.030 . 1 . . . . . . . . 6868 1 243 . 1 1 44 44 GLN HG3 H 1 2.214 0.030 . 1 . . . . . . . . 6868 1 244 . 1 1 44 44 GLN NE2 N 15 111.880 0.50 . 1 . . . . . . . . 6868 1 245 . 1 1 44 44 GLN HE21 H 1 7.500 0.030 . 1 . . . . . . . . 6868 1 246 . 1 1 44 44 GLN HE22 H 1 6.860 0.030 . 1 . . . . . . . . 6868 1 247 . 1 1 44 44 GLN C C 13 178.270 0.060 . 1 . . . . . . . . 6868 1 248 . 1 1 45 45 LEU N N 15 114.100 0.50 . 1 . . . . . . . . 6868 1 249 . 1 1 45 45 LEU H H 1 8.367 0.030 . 1 . . . . . . . . 6868 1 250 . 1 1 45 45 LEU CA C 13 54.725 0.060 . 1 . . . . . . . . 6868 1 251 . 1 1 45 45 LEU HA H 1 4.824 0.030 . 1 . . . . . . . . 6868 1 252 . 1 1 45 45 LEU CB C 13 40.514 0.060 . 1 . . . . . . . . 6868 1 253 . 1 1 45 45 LEU HB2 H 1 1.836 0.030 . 1 . . . . . . . . 6868 1 254 . 1 1 45 45 LEU HB3 H 1 1.683 0.030 . 1 . . . . . . . . 6868 1 255 . 1 1 45 45 LEU CG C 13 27.138 0.060 . 1 . . . . . . . . 6868 1 256 . 1 1 45 45 LEU HG H 1 1.663 0.030 . 1 . . . . . . . . 6868 1 257 . 1 1 45 45 LEU CD1 C 13 22.878 0.060 . 1 . . . . . . . . 6868 1 258 . 1 1 45 45 LEU HD11 H 1 1.056 0.030 . 1 . . . . . . . . 6868 1 259 . 1 1 45 45 LEU HD12 H 1 1.056 0.030 . 1 . . . . . . . . 6868 1 260 . 1 1 45 45 LEU HD13 H 1 1.056 0.030 . 1 . . . . . . . . 6868 1 261 . 1 1 45 45 LEU CD2 C 13 20.919 0.060 . 1 . . . . . . . . 6868 1 262 . 1 1 45 45 LEU HD21 H 1 0.728 0.030 . 1 . . . . . . . . 6868 1 263 . 1 1 45 45 LEU HD22 H 1 0.728 0.030 . 1 . . . . . . . . 6868 1 264 . 1 1 45 45 LEU HD23 H 1 0.728 0.030 . 1 . . . . . . . . 6868 1 265 . 1 1 45 45 LEU C C 13 176.447 0.060 . 1 . . . . . . . . 6868 1 266 . 1 1 46 46 LYS N N 15 122.768 0.50 . 1 . . . . . . . . 6868 1 267 . 1 1 46 46 LYS H H 1 7.120 0.030 . 1 . . . . . . . . 6868 1 268 . 1 1 46 46 LYS CA C 13 62.069 0.060 . 1 . . . . . . . . 6868 1 269 . 1 1 46 46 LYS HA H 1 3.865 0.030 . 1 . . . . . . . . 6868 1 270 . 1 1 46 46 LYS CB C 13 28.750 0.060 . 1 . . . . . . . . 6868 1 271 . 1 1 46 46 LYS HB2 H 1 1.912 0.030 . 1 . . . . . . . . 6868 1 272 . 1 1 46 46 LYS HB3 H 1 2.196 0.030 . 1 . . . . . . . . 6868 1 273 . 1 1 46 46 LYS CG C 13 25.818 0.060 . 1 . . . . . . . . 6868 1 274 . 1 1 46 46 LYS HG2 H 1 1.684 0.030 . 1 . . . . . . . . 6868 1 275 . 1 1 46 46 LYS HG3 H 1 1.232 0.030 . 1 . . . . . . . . 6868 1 276 . 1 1 46 46 LYS CD C 13 29.738 0.060 . 1 . . . . . . . . 6868 1 277 . 1 1 46 46 LYS HD2 H 1 1.225 0.030 . 1 . . . . . . . . 6868 1 278 . 1 1 46 46 LYS HD3 H 1 1.730 0.030 . 1 . . . . . . . . 6868 1 279 . 1 1 46 46 LYS CE C 13 37.575 0.060 . 1 . . . . . . . . 6868 1 280 . 1 1 46 46 LYS HE2 H 1 3.015 0.030 . 1 . . . . . . . . 6868 1 281 . 1 1 46 46 LYS HE3 H 1 2.941 0.030 . 1 . . . . . . . . 6868 1 282 . 1 1 47 47 PRO CA C 13 65.988 0.060 . 1 . . . . . . . . 6868 1 283 . 1 1 47 47 PRO HA H 1 4.502 0.030 . 1 . . . . . . . . 6868 1 284 . 1 1 47 47 PRO CB C 13 31.198 0.060 . 1 . . . . . . . . 6868 1 285 . 1 1 47 47 PRO HB2 H 1 2.464 0.030 . 1 . . . . . . . . 6868 1 286 . 1 1 47 47 PRO HB3 H 1 2.376 0.030 . 1 . . . . . . . . 6868 1 287 . 1 1 47 47 PRO CG C 13 29.737 0.060 . 1 . . . . . . . . 6868 1 288 . 1 1 47 47 PRO HG2 H 1 2.157 0.030 . 1 . . . . . . . . 6868 1 289 . 1 1 47 47 PRO HG3 H 1 2.015 0.030 . 1 . . . . . . . . 6868 1 290 . 1 1 47 47 PRO CD C 13 50.300 0.060 . 1 . . . . . . . . 6868 1 291 . 1 1 47 47 PRO HD3 H 1 3.704 0.030 . 1 . . . . . . . . 6868 1 292 . 1 1 47 47 PRO C C 13 178.491 0.060 . 1 . . . . . . . . 6868 1 293 . 1 1 48 48 LEU N N 15 120.203 0.50 . 1 . . . . . . . . 6868 1 294 . 1 1 48 48 LEU H H 1 7.263 0.030 . 1 . . . . . . . . 6868 1 295 . 1 1 48 48 LEU CA C 13 58.300 0.060 . 1 . . . . . . . . 6868 1 296 . 1 1 48 48 LEU HA H 1 4.385 0.030 . 1 . . . . . . . . 6868 1 297 . 1 1 48 48 LEU CB C 13 41.490 0.060 . 1 . . . . . . . . 6868 1 298 . 1 1 48 48 LEU HB2 H 1 1.952 0.030 . 1 . . . . . . . . 6868 1 299 . 1 1 48 48 LEU HB3 H 1 2.343 0.030 . 1 . . . . . . . . 6868 1 300 . 1 1 48 48 LEU CG C 13 28.267 0.060 . 1 . . . . . . . . 6868 1 301 . 1 1 48 48 LEU HG H 1 1.372 0.030 . 1 . . . . . . . . 6868 1 302 . 1 1 48 48 LEU CD1 C 13 26.310 0.060 . 1 . . . . . . . . 6868 1 303 . 1 1 48 48 LEU HD11 H 1 1.245 0.030 . 1 . . . . . . . . 6868 1 304 . 1 1 48 48 LEU HD12 H 1 1.245 0.030 . 1 . . . . . . . . 6868 1 305 . 1 1 48 48 LEU HD13 H 1 1.245 0.030 . 1 . . . . . . . . 6868 1 306 . 1 1 48 48 LEU CD2 C 13 22.883 0.060 . 1 . . . . . . . . 6868 1 307 . 1 1 48 48 LEU HD21 H 1 1.088 0.030 . 1 . . . . . . . . 6868 1 308 . 1 1 48 48 LEU HD22 H 1 1.088 0.030 . 1 . . . . . . . . 6868 1 309 . 1 1 48 48 LEU HD23 H 1 1.088 0.030 . 1 . . . . . . . . 6868 1 310 . 1 1 48 48 LEU C C 13 179.699 0.060 . 1 . . . . . . . . 6868 1 311 . 1 1 49 49 ALA N N 15 123.260 0.50 . 1 . . . . . . . . 6868 1 312 . 1 1 49 49 ALA H H 1 8.563 0.030 . 1 . . . . . . . . 6868 1 313 . 1 1 49 49 ALA CA C 13 56.191 0.060 . 1 . . . . . . . . 6868 1 314 . 1 1 49 49 ALA HA H 1 4.643 0.030 . 1 . . . . . . . . 6868 1 315 . 1 1 49 49 ALA CB C 13 18.959 0.060 . 1 . . . . . . . . 6868 1 316 . 1 1 49 49 ALA HB1 H 1 1.661 0.030 . 1 . . . . . . . . 6868 1 317 . 1 1 49 49 ALA HB2 H 1 1.661 0.030 . 1 . . . . . . . . 6868 1 318 . 1 1 49 49 ALA HB3 H 1 1.661 0.030 . 1 . . . . . . . . 6868 1 319 . 1 1 49 49 ALA C C 13 180.539 0.060 . 1 . . . . . . . . 6868 1 320 . 1 1 50 50 GLU N N 15 117.349 0.50 . 1 . . . . . . . . 6868 1 321 . 1 1 50 50 GLU H H 1 8.656 0.030 . 1 . . . . . . . . 6868 1 322 . 1 1 50 50 GLU CA C 13 60.100 0.060 . 1 . . . . . . . . 6868 1 323 . 1 1 50 50 GLU HA H 1 3.931 0.030 . 1 . . . . . . . . 6868 1 324 . 1 1 50 50 GLU CB C 13 29.247 0.060 . 1 . . . . . . . . 6868 1 325 . 1 1 50 50 GLU HB2 H 1 2.089 0.030 . 1 . . . . . . . . 6868 1 326 . 1 1 50 50 GLU HB3 H 1 2.174 0.030 . 1 . . . . . . . . 6868 1 327 . 1 1 50 50 GLU CG C 13 37.432 0.060 . 1 . . . . . . . . 6868 1 328 . 1 1 50 50 GLU HG2 H 1 2.133 0.030 . 1 . . . . . . . . 6868 1 329 . 1 1 50 50 GLU HG3 H 1 2.521 0.030 . 1 . . . . . . . . 6868 1 330 . 1 1 50 50 GLU C C 13 179.573 0.060 . 1 . . . . . . . . 6868 1 331 . 1 1 51 51 SER N N 15 114.703 0.50 . 1 . . . . . . . . 6868 1 332 . 1 1 51 51 SER H H 1 7.815 0.030 . 1 . . . . . . . . 6868 1 333 . 1 1 51 51 SER CA C 13 62.069 0.060 . 1 . . . . . . . . 6868 1 334 . 1 1 51 51 SER HA H 1 4.165 0.030 . 1 . . . . . . . . 6868 1 335 . 1 1 51 51 SER CB C 13 63.539 0.060 . 1 . . . . . . . . 6868 1 336 . 1 1 51 51 SER HB2 H 1 4.198 0.030 . 1 . . . . . . . . 6868 1 337 . 1 1 51 51 SER HB3 H 1 4.357 0.030 . 1 . . . . . . . . 6868 1 338 . 1 1 51 51 SER C C 13 177.799 0.060 . 1 . . . . . . . . 6868 1 339 . 1 1 52 52 ILE N N 15 126.923 0.50 . 1 . . . . . . . . 6868 1 340 . 1 1 52 52 ILE H H 1 8.167 0.030 . 1 . . . . . . . . 6868 1 341 . 1 1 52 52 ILE CA C 13 65.000 0.060 . 1 . . . . . . . . 6868 1 342 . 1 1 52 52 ILE HA H 1 3.770 0.030 . 1 . . . . . . . . 6868 1 343 . 1 1 52 52 ILE CB C 13 38.060 0.060 . 1 . . . . . . . . 6868 1 344 . 1 1 52 52 ILE HB H 1 1.779 0.030 . 1 . . . . . . . . 6868 1 345 . 1 1 52 52 ILE CG1 C 13 30.227 0.060 . 1 . . . . . . . . 6868 1 346 . 1 1 52 52 ILE HG12 H 1 1.090 0.030 . 1 . . . . . . . . 6868 1 347 . 1 1 52 52 ILE HG13 H 1 2.123 0.030 . 1 . . . . . . . . 6868 1 348 . 1 1 52 52 ILE CD1 C 13 17.489 0.060 . 1 . . . . . . . . 6868 1 349 . 1 1 52 52 ILE HD11 H 1 -0.147 0.030 . 1 . . . . . . . . 6868 1 350 . 1 1 52 52 ILE HD12 H 1 -0.147 0.030 . 1 . . . . . . . . 6868 1 351 . 1 1 52 52 ILE HD13 H 1 -0.147 0.030 . 1 . . . . . . . . 6868 1 352 . 1 1 52 52 ILE CG2 C 13 15.530 0.060 . 1 . . . . . . . . 6868 1 353 . 1 1 52 52 ILE HG21 H 1 0.761 0.030 . 1 . . . . . . . . 6868 1 354 . 1 1 52 52 ILE HG22 H 1 0.761 0.030 . 1 . . . . . . . . 6868 1 355 . 1 1 52 52 ILE HG23 H 1 0.761 0.030 . 1 . . . . . . . . 6868 1 356 . 1 1 52 52 ILE C C 13 175.916 0.060 . 1 . . . . . . . . 6868 1 357 . 1 1 53 53 ASN N N 15 111.428 0.50 . 1 . . . . . . . . 6868 1 358 . 1 1 53 53 ASN H H 1 6.610 0.030 . 1 . . . . . . . . 6868 1 359 . 1 1 53 53 ASN CA C 13 55.210 0.060 . 1 . . . . . . . . 6868 1 360 . 1 1 53 53 ASN HA H 1 4.627 0.030 . 1 . . . . . . . . 6868 1 361 . 1 1 53 53 ASN CB C 13 38.962 0.060 . 1 . . . . . . . . 6868 1 362 . 1 1 53 53 ASN HB2 H 1 3.045 0.030 . 1 . . . . . . . . 6868 1 363 . 1 1 53 53 ASN HB3 H 1 2.949 0.030 . 1 . . . . . . . . 6868 1 364 . 1 1 53 53 ASN ND2 N 15 111.884 0.50 . 1 . . . . . . . . 6868 1 365 . 1 1 53 53 ASN HD21 H 1 7.844 0.030 . 1 . . . . . . . . 6868 1 366 . 1 1 53 53 ASN HD22 H 1 7.300 0.030 . 1 . . . . . . . . 6868 1 367 . 1 1 53 53 ASN C C 13 176.946 0.060 . 1 . . . . . . . . 6868 1 368 . 1 1 54 54 GLN N N 15 115.200 0.50 . 1 . . . . . . . . 6868 1 369 . 1 1 54 54 GLN H H 1 7.336 0.030 . 1 . . . . . . . . 6868 1 370 . 1 1 54 54 GLN CA C 13 55.210 0.060 . 1 . . . . . . . . 6868 1 371 . 1 1 54 54 GLN HA H 1 4.570 0.030 . 1 . . . . . . . . 6868 1 372 . 1 1 54 54 GLN CB C 13 29.248 0.060 . 1 . . . . . . . . 6868 1 373 . 1 1 54 54 GLN HB2 H 1 2.108 0.030 . 1 . . . . . . . . 6868 1 374 . 1 1 54 54 GLN HB3 H 1 2.507 0.030 . 1 . . . . . . . . 6868 1 375 . 1 1 54 54 GLN CG C 13 34.600 0.060 . 1 . . . . . . . . 6868 1 376 . 1 1 54 54 GLN HG3 H 1 2.500 0.030 . 1 . . . . . . . . 6868 1 377 . 1 1 54 54 GLN NE2 N 15 110.804 0.50 . 1 . . . . . . . . 6868 1 378 . 1 1 54 54 GLN HE21 H 1 7.490 0.030 . 1 . . . . . . . . 6868 1 379 . 1 1 54 54 GLN HE22 H 1 6.850 0.030 . 1 . . . . . . . . 6868 1 380 . 1 1 54 54 GLN C C 13 176.726 0.060 . 1 . . . . . . . . 6868 1 381 . 1 1 55 55 GLU N N 15 122.215 0.50 . 1 . . . . . . . . 6868 1 382 . 1 1 55 55 GLU H H 1 7.730 0.030 . 1 . . . . . . . . 6868 1 383 . 1 1 55 55 GLU CA C 13 62.559 0.060 . 1 . . . . . . . . 6868 1 384 . 1 1 55 55 GLU HA H 1 4.030 0.030 . 1 . . . . . . . . 6868 1 385 . 1 1 55 55 GLU CB C 13 27.777 0.060 . 1 . . . . . . . . 6868 1 386 . 1 1 55 55 GLU HB2 H 1 2.357 0.030 . 1 . . . . . . . . 6868 1 387 . 1 1 55 55 GLU HB3 H 1 2.177 0.030 . 1 . . . . . . . . 6868 1 388 . 1 1 56 56 PRO CA C 13 63.944 0.060 . 1 . . . . . . . . 6868 1 389 . 1 1 56 56 PRO HA H 1 4.517 0.030 . 1 . . . . . . . . 6868 1 390 . 1 1 56 56 PRO CB C 13 32.423 0.060 . 1 . . . . . . . . 6868 1 391 . 1 1 56 56 PRO HB2 H 1 2.448 0.030 . 1 . . . . . . . . 6868 1 392 . 1 1 56 56 PRO HB3 H 1 2.152 0.030 . 1 . . . . . . . . 6868 1 393 . 1 1 56 56 PRO CG C 13 28.267 0.060 . 1 . . . . . . . . 6868 1 394 . 1 1 56 56 PRO HG2 H 1 2.153 0.030 . 1 . . . . . . . . 6868 1 395 . 1 1 56 56 PRO HG3 H 1 2.353 0.030 . 1 . . . . . . . . 6868 1 396 . 1 1 56 56 PRO CD C 13 51.290 0.060 . 1 . . . . . . . . 6868 1 397 . 1 1 56 56 PRO HD2 H 1 4.133 0.030 . 1 . . . . . . . . 6868 1 398 . 1 1 56 56 PRO HD3 H 1 4.027 0.030 . 1 . . . . . . . . 6868 1 399 . 1 1 56 56 PRO C C 13 178.022 0.060 . 1 . . . . . . . . 6868 1 400 . 1 1 57 57 GLY N N 15 110.850 0.50 . 1 . . . . . . . . 6868 1 401 . 1 1 57 57 GLY H H 1 8.805 0.030 . 1 . . . . . . . . 6868 1 402 . 1 1 57 57 GLY CA C 13 46.959 0.060 . 1 . . . . . . . . 6868 1 403 . 1 1 57 57 GLY HA2 H 1 4.114 0.030 . 1 . . . . . . . . 6868 1 404 . 1 1 57 57 GLY HA3 H 1 4.026 0.030 . 1 . . . . . . . . 6868 1 405 . 1 1 57 57 GLY C C 13 173.433 0.060 . 1 . . . . . . . . 6868 1 406 . 1 1 58 58 PHE N N 15 120.470 0.50 . 1 . . . . . . . . 6868 1 407 . 1 1 58 58 PHE H H 1 7.612 0.030 . 1 . . . . . . . . 6868 1 408 . 1 1 58 58 PHE CA C 13 60.652 0.060 . 1 . . . . . . . . 6868 1 409 . 1 1 58 58 PHE HA H 1 4.600 0.030 . 1 . . . . . . . . 6868 1 410 . 1 1 58 58 PHE CB C 13 41.910 0.060 . 1 . . . . . . . . 6868 1 411 . 1 1 58 58 PHE HB2 H 1 2.840 0.030 . 1 . . . . . . . . 6868 1 412 . 1 1 58 58 PHE HB3 H 1 2.935 0.030 . 1 . . . . . . . . 6868 1 413 . 1 1 58 58 PHE CD1 C 13 130.604 0.060 . 3 . . . . . . . . 6868 1 414 . 1 1 58 58 PHE HD1 H 1 6.547 0.030 . 3 . . . . . . . . 6868 1 415 . 1 1 58 58 PHE CE1 C 13 131.404 0.060 . 3 . . . . . . . . 6868 1 416 . 1 1 58 58 PHE HE1 H 1 7.200 0.030 . 3 . . . . . . . . 6868 1 417 . 1 1 58 58 PHE C C 13 174.988 0.060 . 1 . . . . . . . . 6868 1 418 . 1 1 59 59 LEU N N 15 126.953 0.50 . 1 . . . . . . . . 6868 1 419 . 1 1 59 59 LEU H H 1 7.514 0.030 . 1 . . . . . . . . 6868 1 420 . 1 1 59 59 LEU CA C 13 56.190 0.060 . 1 . . . . . . . . 6868 1 421 . 1 1 59 59 LEU HA H 1 4.310 0.030 . 1 . . . . . . . . 6868 1 422 . 1 1 59 59 LEU CB C 13 43.450 0.060 . 1 . . . . . . . . 6868 1 423 . 1 1 59 59 LEU HB2 H 1 1.540 0.030 . 1 . . . . . . . . 6868 1 424 . 1 1 59 59 LEU HB3 H 1 1.405 0.030 . 1 . . . . . . . . 6868 1 425 . 1 1 59 59 LEU CG C 13 25.820 0.060 . 1 . . . . . . . . 6868 1 426 . 1 1 59 59 LEU HG H 1 1.295 0.030 . 1 . . . . . . . . 6868 1 427 . 1 1 59 59 LEU CD1 C 13 22.883 0.060 . 1 . . . . . . . . 6868 1 428 . 1 1 59 59 LEU HD11 H 1 0.742 0.030 . 1 . . . . . . . . 6868 1 429 . 1 1 59 59 LEU HD12 H 1 0.742 0.030 . 1 . . . . . . . . 6868 1 430 . 1 1 59 59 LEU HD13 H 1 0.742 0.030 . 1 . . . . . . . . 6868 1 431 . 1 1 59 59 LEU CD2 C 13 24.830 0.060 . 1 . . . . . . . . 6868 1 432 . 1 1 59 59 LEU HD21 H 1 0.497 0.030 . 1 . . . . . . . . 6868 1 433 . 1 1 59 59 LEU HD22 H 1 0.497 0.030 . 1 . . . . . . . . 6868 1 434 . 1 1 59 59 LEU HD23 H 1 0.497 0.030 . 1 . . . . . . . . 6868 1 435 . 1 1 59 59 LEU C C 13 175.208 0.060 . 1 . . . . . . . . 6868 1 436 . 1 1 60 60 TRP N N 15 108.999 0.50 . 1 . . . . . . . . 6868 1 437 . 1 1 60 60 TRP H H 1 6.041 0.030 . 1 . . . . . . . . 6868 1 438 . 1 1 60 60 TRP CA C 13 57.542 0.060 . 1 . . . . . . . . 6868 1 439 . 1 1 60 60 TRP HA H 1 4.724 0.030 . 1 . . . . . . . . 6868 1 440 . 1 1 60 60 TRP CB C 13 31.694 0.060 . 1 . . . . . . . . 6868 1 441 . 1 1 60 60 TRP HB2 H 1 2.790 0.030 . 1 . . . . . . . . 6868 1 442 . 1 1 60 60 TRP HB3 H 1 3.555 0.030 . 1 . . . . . . . . 6868 1 443 . 1 1 60 60 TRP CD1 C 13 128.051 0.060 . 1 . . . . . . . . 6868 1 444 . 1 1 60 60 TRP HD1 H 1 6.680 0.030 . 1 . . . . . . . . 6868 1 445 . 1 1 60 60 TRP NE1 N 15 131.330 0.50 . 1 . . . . . . . . 6868 1 446 . 1 1 60 60 TRP HE1 H 1 10.118 0.030 . 1 . . . . . . . . 6868 1 447 . 1 1 60 60 TRP CZ2 C 13 113.005 0.060 . 1 . . . . . . . . 6868 1 448 . 1 1 60 60 TRP HZ2 H 1 7.476 0.030 . 1 . . . . . . . . 6868 1 449 . 1 1 60 60 TRP CH2 C 13 124.204 0.060 . 1 . . . . . . . . 6868 1 450 . 1 1 60 60 TRP HH2 H 1 8.219 0.030 . 1 . . . . . . . . 6868 1 451 . 1 1 60 60 TRP CZ3 C 13 122.604 0.060 . 1 . . . . . . . . 6868 1 452 . 1 1 60 60 TRP HZ3 H 1 7.257 0.030 . 1 . . . . . . . . 6868 1 453 . 1 1 60 60 TRP CE3 C 13 122.600 0.060 . 1 . . . . . . . . 6868 1 454 . 1 1 60 60 TRP HE3 H 1 7.060 0.030 . 1 . . . . . . . . 6868 1 455 . 1 1 60 60 TRP C C 13 175.132 0.060 . 1 . . . . . . . . 6868 1 456 . 1 1 61 61 LYS N N 15 117.368 0.50 . 1 . . . . . . . . 6868 1 457 . 1 1 61 61 LYS H H 1 8.060 0.030 . 1 . . . . . . . . 6868 1 458 . 1 1 61 61 LYS CA C 13 56.190 0.060 . 1 . . . . . . . . 6868 1 459 . 1 1 61 61 LYS HA H 1 3.729 0.030 . 1 . . . . . . . . 6868 1 460 . 1 1 61 61 LYS CB C 13 40.024 0.060 . 1 . . . . . . . . 6868 1 461 . 1 1 61 61 LYS HB2 H 1 2.371 0.030 . 1 . . . . . . . . 6868 1 462 . 1 1 61 61 LYS HB3 H 1 2.170 0.030 . 1 . . . . . . . . 6868 1 463 . 1 1 61 61 LYS CG C 13 24.348 0.060 . 1 . . . . . . . . 6868 1 464 . 1 1 61 61 LYS HG2 H 1 2.034 0.030 . 1 . . . . . . . . 6868 1 465 . 1 1 61 61 LYS HD2 H 1 1.977 0.030 . 1 . . . . . . . . 6868 1 466 . 1 1 61 61 LYS HD3 H 1 1.558 0.030 . 1 . . . . . . . . 6868 1 467 . 1 1 61 61 LYS HE2 H 1 3.547 0.030 . 1 . . . . . . . . 6868 1 468 . 1 1 61 61 LYS HE3 H 1 3.494 0.030 . 1 . . . . . . . . 6868 1 469 . 1 1 61 61 LYS C C 13 175.197 0.060 . 1 . . . . . . . . 6868 1 470 . 1 1 62 62 VAL N N 15 122.811 0.50 . 1 . . . . . . . . 6868 1 471 . 1 1 62 62 VAL H H 1 9.235 0.030 . 1 . . . . . . . . 6868 1 472 . 1 1 62 62 VAL CA C 13 61.579 0.060 . 1 . . . . . . . . 6868 1 473 . 1 1 62 62 VAL HA H 1 4.316 0.030 . 1 . . . . . . . . 6868 1 474 . 1 1 62 62 VAL CB C 13 34.146 0.060 . 1 . . . . . . . . 6868 1 475 . 1 1 62 62 VAL HB H 1 2.030 0.030 . 1 . . . . . . . . 6868 1 476 . 1 1 62 62 VAL CG2 C 13 22.859 0.060 . 1 . . . . . . . . 6868 1 477 . 1 1 62 62 VAL HG21 H 1 1.090 0.030 . 1 . . . . . . . . 6868 1 478 . 1 1 62 62 VAL HG22 H 1 1.090 0.030 . 1 . . . . . . . . 6868 1 479 . 1 1 62 62 VAL HG23 H 1 1.090 0.030 . 1 . . . . . . . . 6868 1 480 . 1 1 62 62 VAL CG1 C 13 23.368 0.060 . 1 . . . . . . . . 6868 1 481 . 1 1 62 62 VAL HG11 H 1 0.859 0.030 . 1 . . . . . . . . 6868 1 482 . 1 1 62 62 VAL HG12 H 1 0.859 0.030 . 1 . . . . . . . . 6868 1 483 . 1 1 62 62 VAL HG13 H 1 0.859 0.030 . 1 . . . . . . . . 6868 1 484 . 1 1 62 62 VAL C C 13 175.854 0.060 . 1 . . . . . . . . 6868 1 485 . 1 1 63 63 TRP N N 15 129.735 0.50 . 1 . . . . . . . . 6868 1 486 . 1 1 63 63 TRP H H 1 8.691 0.030 . 1 . . . . . . . . 6868 1 487 . 1 1 63 63 TRP CA C 13 57.660 0.060 . 1 . . . . . . . . 6868 1 488 . 1 1 63 63 TRP HA H 1 4.790 0.030 . 1 . . . . . . . . 6868 1 489 . 1 1 63 63 TRP CB C 13 28.950 0.060 . 1 . . . . . . . . 6868 1 490 . 1 1 63 63 TRP HB2 H 1 3.419 0.030 . 1 . . . . . . . . 6868 1 491 . 1 1 63 63 TRP HB3 H 1 3.270 0.030 . 1 . . . . . . . . 6868 1 492 . 1 1 63 63 TRP CD1 C 13 127.230 0.060 . 1 . . . . . . . . 6868 1 493 . 1 1 63 63 TRP HD1 H 1 7.176 0.030 . 1 . . . . . . . . 6868 1 494 . 1 1 63 63 TRP NE1 N 15 123.770 0.50 . 1 . . . . . . . . 6868 1 495 . 1 1 63 63 TRP HE1 H 1 9.669 0.030 . 1 . . . . . . . . 6868 1 496 . 1 1 63 63 TRP CZ2 C 13 113.004 0.060 . 1 . . . . . . . . 6868 1 497 . 1 1 63 63 TRP HZ2 H 1 6.887 0.030 . 1 . . . . . . . . 6868 1 498 . 1 1 63 63 TRP CZ3 C 13 122.600 0.060 . 1 . . . . . . . . 6868 1 499 . 1 1 63 63 TRP HZ3 H 1 6.699 0.030 . 1 . . . . . . . . 6868 1 500 . 1 1 63 63 TRP C C 13 175.066 0.060 . 1 . . . . . . . . 6868 1 501 . 1 1 64 64 THR N N 15 115.410 0.50 . 1 . . . . . . . . 6868 1 502 . 1 1 64 64 THR H H 1 8.140 0.030 . 1 . . . . . . . . 6868 1 503 . 1 1 64 64 THR CA C 13 59.004 0.060 . 1 . . . . . . . . 6868 1 504 . 1 1 64 64 THR HA H 1 5.162 0.030 . 1 . . . . . . . . 6868 1 505 . 1 1 64 64 THR CB C 13 69.416 0.060 . 1 . . . . . . . . 6868 1 506 . 1 1 64 64 THR HB H 1 3.391 0.030 . 1 . . . . . . . . 6868 1 507 . 1 1 64 64 THR CG2 C 13 24.308 0.060 . 1 . . . . . . . . 6868 1 508 . 1 1 64 64 THR HG21 H 1 0.899 0.030 . 1 . . . . . . . . 6868 1 509 . 1 1 64 64 THR HG22 H 1 0.899 0.030 . 1 . . . . . . . . 6868 1 510 . 1 1 64 64 THR HG23 H 1 0.899 0.030 . 1 . . . . . . . . 6868 1 511 . 1 1 64 64 THR C C 13 175.240 0.060 . 1 . . . . . . . . 6868 1 512 . 1 1 65 65 GLU N N 15 116.293 0.50 . 1 . . . . . . . . 6868 1 513 . 1 1 65 65 GLU H H 1 9.138 0.030 . 1 . . . . . . . . 6868 1 514 . 1 1 65 65 GLU CA C 13 56.190 0.060 . 1 . . . . . . . . 6868 1 515 . 1 1 65 65 GLU HA H 1 5.197 0.030 . 1 . . . . . . . . 6868 1 516 . 1 1 65 65 GLU CB C 13 34.748 0.060 . 1 . . . . . . . . 6868 1 517 . 1 1 65 65 GLU HB3 H 1 2.195 0.030 . 1 . . . . . . . . 6868 1 518 . 1 1 65 65 GLU CG C 13 33.795 0.060 . 1 . . . . . . . . 6868 1 519 . 1 1 65 65 GLU HG2 H 1 2.559 0.030 . 1 . . . . . . . . 6868 1 520 . 1 1 65 65 GLU HG3 H 1 2.722 0.030 . 1 . . . . . . . . 6868 1 521 . 1 1 65 65 GLU C C 13 174.765 0.060 . 1 . . . . . . . . 6868 1 522 . 1 1 66 66 SER N N 15 114.360 0.50 . 1 . . . . . . . . 6868 1 523 . 1 1 66 66 SER H H 1 9.160 0.030 . 1 . . . . . . . . 6868 1 524 . 1 1 66 66 SER CA C 13 56.900 0.060 . 1 . . . . . . . . 6868 1 525 . 1 1 66 66 SER HA H 1 4.948 0.030 . 1 . . . . . . . . 6868 1 526 . 1 1 66 66 SER CB C 13 63.866 0.060 . 1 . . . . . . . . 6868 1 527 . 1 1 66 66 SER HB2 H 1 4.117 0.030 . 1 . . . . . . . . 6868 1 528 . 1 1 66 66 SER HB3 H 1 3.932 0.030 . 1 . . . . . . . . 6868 1 529 . 1 1 66 66 SER C C 13 174.721 0.060 . 1 . . . . . . . . 6868 1 530 . 1 1 67 67 GLU N N 15 133.917 0.50 . 1 . . . . . . . . 6868 1 531 . 1 1 67 67 GLU H H 1 9.500 0.030 . 1 . . . . . . . . 6868 1 532 . 1 1 67 67 GLU CA C 13 59.130 0.060 . 1 . . . . . . . . 6868 1 533 . 1 1 67 67 GLU HA H 1 3.954 0.030 . 1 . . . . . . . . 6868 1 534 . 1 1 67 67 GLU CB C 13 30.227 0.060 . 1 . . . . . . . . 6868 1 535 . 1 1 67 67 GLU HB2 H 1 2.159 0.030 . 1 . . . . . . . . 6868 1 536 . 1 1 67 67 GLU HB3 H 1 1.972 0.030 . 1 . . . . . . . . 6868 1 537 . 1 1 67 67 GLU CG C 13 36.595 0.060 . 1 . . . . . . . . 6868 1 538 . 1 1 67 67 GLU HG2 H 1 2.422 0.030 . 1 . . . . . . . . 6868 1 539 . 1 1 67 67 GLU HG3 H 1 2.576 0.030 . 1 . . . . . . . . 6868 1 540 . 1 1 67 67 GLU C C 13 179.301 0.060 . 1 . . . . . . . . 6868 1 541 . 1 1 68 68 LYS N N 15 116.578 0.50 . 1 . . . . . . . . 6868 1 542 . 1 1 68 68 LYS H H 1 8.238 0.030 . 1 . . . . . . . . 6868 1 543 . 1 1 68 68 LYS CA C 13 58.640 0.060 . 1 . . . . . . . . 6868 1 544 . 1 1 68 68 LYS HA H 1 3.983 0.030 . 1 . . . . . . . . 6868 1 545 . 1 1 68 68 LYS CB C 13 32.676 0.060 . 1 . . . . . . . . 6868 1 546 . 1 1 68 68 LYS HB2 H 1 1.749 0.030 . 1 . . . . . . . . 6868 1 547 . 1 1 68 68 LYS HB3 H 1 1.932 0.030 . 1 . . . . . . . . 6868 1 548 . 1 1 68 68 LYS CG C 13 25.300 0.060 . 1 . . . . . . . . 6868 1 549 . 1 1 68 68 LYS HG2 H 1 1.369 0.030 . 1 . . . . . . . . 6868 1 550 . 1 1 68 68 LYS HG3 H 1 1.574 0.030 . 1 . . . . . . . . 6868 1 551 . 1 1 68 68 LYS CD C 13 29.750 0.060 . 1 . . . . . . . . 6868 1 552 . 1 1 68 68 LYS HD2 H 1 1.435 0.030 . 1 . . . . . . . . 6868 1 553 . 1 1 68 68 LYS HD3 H 1 1.711 0.030 . 1 . . . . . . . . 6868 1 554 . 1 1 68 68 LYS CE C 13 41.984 0.060 . 1 . . . . . . . . 6868 1 555 . 1 1 68 68 LYS HE2 H 1 2.993 0.030 . 1 . . . . . . . . 6868 1 556 . 1 1 68 68 LYS HE3 H 1 2.958 0.030 . 1 . . . . . . . . 6868 1 557 . 1 1 68 68 LYS C C 13 180.642 0.060 . 1 . . . . . . . . 6868 1 558 . 1 1 69 69 ASN N N 15 114.050 0.50 . 1 . . . . . . . . 6868 1 559 . 1 1 69 69 ASN H H 1 7.371 0.030 . 1 . . . . . . . . 6868 1 560 . 1 1 69 69 ASN CA C 13 53.089 0.060 . 1 . . . . . . . . 6868 1 561 . 1 1 69 69 ASN HA H 1 4.943 0.030 . 1 . . . . . . . . 6868 1 562 . 1 1 69 69 ASN CB C 13 39.850 0.060 . 1 . . . . . . . . 6868 1 563 . 1 1 69 69 ASN HB2 H 1 2.944 0.030 . 1 . . . . . . . . 6868 1 564 . 1 1 69 69 ASN HB3 H 1 2.630 0.030 . 1 . . . . . . . . 6868 1 565 . 1 1 69 69 ASN ND2 N 15 114.045 0.50 . 1 . . . . . . . . 6868 1 566 . 1 1 69 69 ASN HD21 H 1 7.546 0.030 . 1 . . . . . . . . 6868 1 567 . 1 1 69 69 ASN HD22 H 1 6.750 0.030 . 1 . . . . . . . . 6868 1 568 . 1 1 69 69 ASN C C 13 174.565 0.060 . 1 . . . . . . . . 6868 1 569 . 1 1 70 70 HIS N N 15 118.900 0.50 . 1 . . . . . . . . 6868 1 570 . 1 1 70 70 HIS H H 1 8.134 0.030 . 1 . . . . . . . . 6868 1 571 . 1 1 70 70 HIS CA C 13 58.703 0.060 . 1 . . . . . . . . 6868 1 572 . 1 1 70 70 HIS HA H 1 4.538 0.030 . 1 . . . . . . . . 6868 1 573 . 1 1 70 70 HIS CB C 13 26.310 0.060 . 1 . . . . . . . . 6868 1 574 . 1 1 70 70 HIS HB2 H 1 3.770 0.030 . 1 . . . . . . . . 6868 1 575 . 1 1 70 70 HIS HB3 H 1 3.675 0.030 . 1 . . . . . . . . 6868 1 576 . 1 1 70 70 HIS CD2 C 13 119.261 0.060 . 1 . . . . . . . . 6868 1 577 . 1 1 70 70 HIS HD2 H 1 7.632 0.030 . 1 . . . . . . . . 6868 1 578 . 1 1 70 70 HIS C C 13 173.657 0.060 . 1 . . . . . . . . 6868 1 579 . 1 1 71 71 GLU N N 15 118.370 0.50 . 1 . . . . . . . . 6868 1 580 . 1 1 71 71 GLU H H 1 8.400 0.030 . 1 . . . . . . . . 6868 1 581 . 1 1 71 71 GLU CA C 13 55.482 0.060 . 1 . . . . . . . . 6868 1 582 . 1 1 71 71 GLU HA H 1 5.760 0.030 . 1 . . . . . . . . 6868 1 583 . 1 1 71 71 GLU CB C 13 37.220 0.060 . 1 . . . . . . . . 6868 1 584 . 1 1 71 71 GLU HB2 H 1 2.186 0.030 . 1 . . . . . . . . 6868 1 585 . 1 1 71 71 GLU HB3 H 1 2.113 0.030 . 1 . . . . . . . . 6868 1 586 . 1 1 71 71 GLU CG C 13 37.080 0.060 . 1 . . . . . . . . 6868 1 587 . 1 1 71 71 GLU HG2 H 1 2.564 0.030 . 1 . . . . . . . . 6868 1 588 . 1 1 71 71 GLU HG3 H 1 2.420 0.030 . 1 . . . . . . . . 6868 1 589 . 1 1 71 71 GLU C C 13 174.549 0.060 . 1 . . . . . . . . 6868 1 590 . 1 1 72 72 ALA N N 15 122.114 0.50 . 1 . . . . . . . . 6868 1 591 . 1 1 72 72 ALA H H 1 9.014 0.030 . 1 . . . . . . . . 6868 1 592 . 1 1 72 72 ALA CA C 13 50.311 0.060 . 1 . . . . . . . . 6868 1 593 . 1 1 72 72 ALA HA H 1 5.718 0.030 . 1 . . . . . . . . 6868 1 594 . 1 1 72 72 ALA CB C 13 22.900 0.060 . 1 . . . . . . . . 6868 1 595 . 1 1 72 72 ALA HB1 H 1 1.238 0.030 . 1 . . . . . . . . 6868 1 596 . 1 1 72 72 ALA HB2 H 1 1.238 0.030 . 1 . . . . . . . . 6868 1 597 . 1 1 72 72 ALA HB3 H 1 1.238 0.030 . 1 . . . . . . . . 6868 1 598 . 1 1 72 72 ALA C C 13 172.896 0.060 . 1 . . . . . . . . 6868 1 599 . 1 1 73 73 GLY N N 15 103.734 0.50 . 1 . . . . . . . . 6868 1 600 . 1 1 73 73 GLY H H 1 7.660 0.030 . 1 . . . . . . . . 6868 1 601 . 1 1 73 73 GLY CA C 13 47.130 0.060 . 1 . . . . . . . . 6868 1 602 . 1 1 73 73 GLY HA2 H 1 4.067 0.030 . 1 . . . . . . . . 6868 1 603 . 1 1 73 73 GLY HA3 H 1 3.539 0.030 . 1 . . . . . . . . 6868 1 604 . 1 1 73 73 GLY C C 13 174.376 0.060 . 1 . . . . . . . . 6868 1 605 . 1 1 74 74 GLY N N 15 109.881 0.50 . 1 . . . . . . . . 6868 1 606 . 1 1 74 74 GLY H H 1 8.720 0.030 . 1 . . . . . . . . 6868 1 607 . 1 1 74 74 GLY CA C 13 46.883 0.060 . 1 . . . . . . . . 6868 1 608 . 1 1 74 74 GLY HA2 H 1 4.388 0.030 . 1 . . . . . . . . 6868 1 609 . 1 1 74 74 GLY HA3 H 1 4.442 0.030 . 1 . . . . . . . . 6868 1 610 . 1 1 74 74 GLY C C 13 176.470 0.060 . 1 . . . . . . . . 6868 1 611 . 1 1 75 75 ILE N N 15 121.066 0.50 . 1 . . . . . . . . 6868 1 612 . 1 1 75 75 ILE H H 1 8.620 0.030 . 1 . . . . . . . . 6868 1 613 . 1 1 75 75 ILE CA C 13 57.796 0.060 . 1 . . . . . . . . 6868 1 614 . 1 1 75 75 ILE HA H 1 5.229 0.030 . 1 . . . . . . . . 6868 1 615 . 1 1 75 75 ILE CB C 13 38.060 0.060 . 1 . . . . . . . . 6868 1 616 . 1 1 75 75 ILE HB H 1 2.314 0.030 . 1 . . . . . . . . 6868 1 617 . 1 1 75 75 ILE CG1 C 13 26.308 0.060 . 1 . . . . . . . . 6868 1 618 . 1 1 75 75 ILE HG12 H 1 1.880 0.030 . 1 . . . . . . . . 6868 1 619 . 1 1 75 75 ILE HG13 H 1 1.670 0.030 . 1 . . . . . . . . 6868 1 620 . 1 1 75 75 ILE CD1 C 13 10.750 0.060 . 1 . . . . . . . . 6868 1 621 . 1 1 75 75 ILE HD11 H 1 1.171 0.030 . 1 . . . . . . . . 6868 1 622 . 1 1 75 75 ILE HD12 H 1 1.171 0.030 . 1 . . . . . . . . 6868 1 623 . 1 1 75 75 ILE HD13 H 1 1.171 0.030 . 1 . . . . . . . . 6868 1 624 . 1 1 75 75 ILE CG2 C 13 18.950 0.060 . 1 . . . . . . . . 6868 1 625 . 1 1 75 75 ILE C C 13 175.410 0.060 . 1 . . . . . . . . 6868 1 626 . 1 1 76 76 TYR N N 15 118.700 0.50 . 1 . . . . . . . . 6868 1 627 . 1 1 76 76 TYR H H 1 8.398 0.030 . 1 . . . . . . . . 6868 1 628 . 1 1 76 76 TYR CA C 13 54.230 0.060 . 1 . . . . . . . . 6868 1 629 . 1 1 76 76 TYR HA H 1 4.621 0.030 . 1 . . . . . . . . 6868 1 630 . 1 1 76 76 TYR CB C 13 39.860 0.060 . 1 . . . . . . . . 6868 1 631 . 1 1 76 76 TYR HB2 H 1 3.164 0.030 . 1 . . . . . . . . 6868 1 632 . 1 1 76 76 TYR HB3 H 1 3.088 0.030 . 1 . . . . . . . . 6868 1 633 . 1 1 76 76 TYR CD1 C 13 133.804 0.060 . 3 . . . . . . . . 6868 1 634 . 1 1 76 76 TYR HD1 H 1 7.083 0.030 . 3 . . . . . . . . 6868 1 635 . 1 1 76 76 TYR CE1 C 13 118.324 0.060 . 3 . . . . . . . . 6868 1 636 . 1 1 76 76 TYR HE1 H 1 6.894 0.030 . 3 . . . . . . . . 6868 1 637 . 1 1 76 76 TYR C C 13 175.048 0.060 . 1 . . . . . . . . 6868 1 638 . 1 1 77 77 LEU N N 15 121.680 0.50 . 1 . . . . . . . . 6868 1 639 . 1 1 77 77 LEU H H 1 8.081 0.030 . 1 . . . . . . . . 6868 1 640 . 1 1 77 77 LEU CA C 13 52.760 0.060 . 1 . . . . . . . . 6868 1 641 . 1 1 77 77 LEU HA H 1 4.804 0.030 . 1 . . . . . . . . 6868 1 642 . 1 1 77 77 LEU CB C 13 42.200 0.060 . 1 . . . . . . . . 6868 1 643 . 1 1 77 77 LEU HB2 H 1 -0.878 0.030 . 1 . . . . . . . . 6868 1 644 . 1 1 77 77 LEU HB3 H 1 0.131 0.030 . 1 . . . . . . . . 6868 1 645 . 1 1 77 77 LEU CG C 13 24.830 0.060 . 1 . . . . . . . . 6868 1 646 . 1 1 77 77 LEU HG H 1 0.657 0.030 . 1 . . . . . . . . 6868 1 647 . 1 1 77 77 LEU CD1 C 13 22.880 0.060 . 1 . . . . . . . . 6868 1 648 . 1 1 77 77 LEU HD11 H 1 0.746 0.030 . 1 . . . . . . . . 6868 1 649 . 1 1 77 77 LEU HD12 H 1 0.746 0.030 . 1 . . . . . . . . 6868 1 650 . 1 1 77 77 LEU HD13 H 1 0.746 0.030 . 1 . . . . . . . . 6868 1 651 . 1 1 77 77 LEU CD2 C 13 24.830 0.060 . 1 . . . . . . . . 6868 1 652 . 1 1 77 77 LEU HD21 H 1 0.504 0.030 . 1 . . . . . . . . 6868 1 653 . 1 1 77 77 LEU HD22 H 1 0.504 0.030 . 1 . . . . . . . . 6868 1 654 . 1 1 77 77 LEU HD23 H 1 0.504 0.030 . 1 . . . . . . . . 6868 1 655 . 1 1 77 77 LEU C C 13 174.218 0.060 . 1 . . . . . . . . 6868 1 656 . 1 1 78 78 PHE N N 15 123.770 0.50 . 1 . . . . . . . . 6868 1 657 . 1 1 78 78 PHE H H 1 9.062 0.030 . 1 . . . . . . . . 6868 1 658 . 1 1 78 78 PHE CA C 13 55.700 0.060 . 1 . . . . . . . . 6868 1 659 . 1 1 78 78 PHE HA H 1 5.308 0.030 . 1 . . . . . . . . 6868 1 660 . 1 1 78 78 PHE CB C 13 45.919 0.060 . 1 . . . . . . . . 6868 1 661 . 1 1 78 78 PHE HB2 H 1 2.736 0.030 . 1 . . . . . . . . 6868 1 662 . 1 1 78 78 PHE HB3 H 1 3.202 0.030 . 1 . . . . . . . . 6868 1 663 . 1 1 78 78 PHE CD1 C 13 131.404 0.060 . 3 . . . . . . . . 6868 1 664 . 1 1 78 78 PHE HD1 H 1 7.071 0.030 . 3 . . . . . . . . 6868 1 665 . 1 1 78 78 PHE C C 13 176.756 0.060 . 1 . . . . . . . . 6868 1 666 . 1 1 79 79 THR N N 15 110.255 0.50 . 1 . . . . . . . . 6868 1 667 . 1 1 79 79 THR H H 1 9.738 0.030 . 1 . . . . . . . . 6868 1 668 . 1 1 79 79 THR CA C 13 64.850 0.060 . 1 . . . . . . . . 6868 1 669 . 1 1 79 79 THR HA H 1 3.888 0.030 . 1 . . . . . . . . 6868 1 670 . 1 1 79 79 THR CB C 13 70.202 0.060 . 1 . . . . . . . . 6868 1 671 . 1 1 79 79 THR HB H 1 4.353 0.030 . 1 . . . . . . . . 6868 1 672 . 1 1 79 79 THR CG2 C 13 22.883 0.060 . 1 . . . . . . . . 6868 1 673 . 1 1 79 79 THR HG21 H 1 1.296 0.030 . 1 . . . . . . . . 6868 1 674 . 1 1 79 79 THR HG22 H 1 1.296 0.030 . 1 . . . . . . . . 6868 1 675 . 1 1 79 79 THR HG23 H 1 1.296 0.030 . 1 . . . . . . . . 6868 1 676 . 1 1 79 79 THR C C 13 174.041 0.060 . 1 . . . . . . . . 6868 1 677 . 1 1 80 80 ASP N N 15 111.485 0.50 . 1 . . . . . . . . 6868 1 678 . 1 1 80 80 ASP H H 1 7.260 0.030 . 1 . . . . . . . . 6868 1 679 . 1 1 80 80 ASP CA C 13 53.250 0.060 . 1 . . . . . . . . 6868 1 680 . 1 1 80 80 ASP HA H 1 5.109 0.030 . 1 . . . . . . . . 6868 1 681 . 1 1 80 80 ASP CB C 13 43.474 0.060 . 1 . . . . . . . . 6868 1 682 . 1 1 80 80 ASP HB2 H 1 2.943 0.030 . 1 . . . . . . . . 6868 1 683 . 1 1 80 80 ASP HB3 H 1 2.988 0.030 . 1 . . . . . . . . 6868 1 684 . 1 1 80 80 ASP C C 13 169.848 0.060 . 1 . . . . . . . . 6868 1 685 . 1 1 81 81 GLU N N 15 121.720 0.50 . 1 . . . . . . . . 6868 1 686 . 1 1 81 81 GLU H H 1 8.608 0.030 . 1 . . . . . . . . 6868 1 687 . 1 1 81 81 GLU CA C 13 59.616 0.060 . 1 . . . . . . . . 6868 1 688 . 1 1 81 81 GLU HA H 1 3.942 0.030 . 1 . . . . . . . . 6868 1 689 . 1 1 81 81 GLU CB C 13 31.209 0.060 . 1 . . . . . . . . 6868 1 690 . 1 1 81 81 GLU HB2 H 1 2.058 0.030 . 1 . . . . . . . . 6868 1 691 . 1 1 81 81 GLU HB3 H 1 2.134 0.030 . 1 . . . . . . . . 6868 1 692 . 1 1 81 81 GLU CG C 13 37.432 0.060 . 1 . . . . . . . . 6868 1 693 . 1 1 81 81 GLU HG2 H 1 2.088 0.030 . 1 . . . . . . . . 6868 1 694 . 1 1 81 81 GLU HG3 H 1 2.195 0.030 . 1 . . . . . . . . 6868 1 695 . 1 1 81 81 GLU C C 13 177.874 0.060 . 1 . . . . . . . . 6868 1 696 . 1 1 82 82 LYS N N 15 119.861 0.50 . 1 . . . . . . . . 6868 1 697 . 1 1 82 82 LYS H H 1 8.260 0.030 . 1 . . . . . . . . 6868 1 698 . 1 1 82 82 LYS CA C 13 60.650 0.060 . 1 . . . . . . . . 6868 1 699 . 1 1 82 82 LYS HA H 1 3.957 0.030 . 1 . . . . . . . . 6868 1 700 . 1 1 82 82 LYS CB C 13 32.580 0.060 . 1 . . . . . . . . 6868 1 701 . 1 1 82 82 LYS HB2 H 1 1.791 0.030 . 1 . . . . . . . . 6868 1 702 . 1 1 82 82 LYS HB3 H 1 1.638 0.030 . 1 . . . . . . . . 6868 1 703 . 1 1 82 82 LYS CG C 13 25.308 0.060 . 1 . . . . . . . . 6868 1 704 . 1 1 82 82 LYS HG2 H 1 1.563 0.030 . 1 . . . . . . . . 6868 1 705 . 1 1 82 82 LYS HG3 H 1 1.441 0.030 . 1 . . . . . . . . 6868 1 706 . 1 1 82 82 LYS CD C 13 28.757 0.060 . 1 . . . . . . . . 6868 1 707 . 1 1 82 82 LYS HD2 H 1 1.365 0.030 . 1 . . . . . . . . 6868 1 708 . 1 1 82 82 LYS HD3 H 1 1.319 0.030 . 1 . . . . . . . . 6868 1 709 . 1 1 82 82 LYS CE C 13 41.490 0.060 . 1 . . . . . . . . 6868 1 710 . 1 1 82 82 LYS HE2 H 1 3.074 0.030 . 1 . . . . . . . . 6868 1 711 . 1 1 82 82 LYS HE3 H 1 2.990 0.030 . 1 . . . . . . . . 6868 1 712 . 1 1 82 82 LYS C C 13 180.428 0.060 . 1 . . . . . . . . 6868 1 713 . 1 1 83 83 SER N N 15 117.256 0.50 . 1 . . . . . . . . 6868 1 714 . 1 1 83 83 SER H H 1 8.480 0.030 . 1 . . . . . . . . 6868 1 715 . 1 1 83 83 SER CA C 13 62.617 0.060 . 1 . . . . . . . . 6868 1 716 . 1 1 83 83 SER HA H 1 4.194 0.030 . 1 . . . . . . . . 6868 1 717 . 1 1 83 83 SER CB C 13 62.576 0.060 . 1 . . . . . . . . 6868 1 718 . 1 1 83 83 SER HB2 H 1 3.866 0.030 . 1 . . . . . . . . 6868 1 719 . 1 1 83 83 SER HB3 H 1 3.932 0.030 . 1 . . . . . . . . 6868 1 720 . 1 1 83 83 SER C C 13 176.759 0.060 . 1 . . . . . . . . 6868 1 721 . 1 1 84 84 ALA N N 15 126.000 0.50 . 1 . . . . . . . . 6868 1 722 . 1 1 84 84 ALA H H 1 7.248 0.030 . 1 . . . . . . . . 6868 1 723 . 1 1 84 84 ALA CA C 13 54.818 0.060 . 1 . . . . . . . . 6868 1 724 . 1 1 84 84 ALA HA H 1 2.240 0.030 . 1 . . . . . . . . 6868 1 725 . 1 1 84 84 ALA CB C 13 18.960 0.060 . 1 . . . . . . . . 6868 1 726 . 1 1 84 84 ALA HB1 H 1 1.120 0.030 . 1 . . . . . . . . 6868 1 727 . 1 1 84 84 ALA HB2 H 1 1.120 0.030 . 1 . . . . . . . . 6868 1 728 . 1 1 84 84 ALA HB3 H 1 1.120 0.030 . 1 . . . . . . . . 6868 1 729 . 1 1 84 84 ALA C C 13 176.759 0.060 . 1 . . . . . . . . 6868 1 730 . 1 1 85 85 LEU N N 15 116.790 0.50 . 1 . . . . . . . . 6868 1 731 . 1 1 85 85 LEU H H 1 8.485 0.030 . 1 . . . . . . . . 6868 1 732 . 1 1 85 85 LEU CA C 13 57.770 0.060 . 1 . . . . . . . . 6868 1 733 . 1 1 85 85 LEU HA H 1 3.920 0.030 . 1 . . . . . . . . 6868 1 734 . 1 1 85 85 LEU CB C 13 41.490 0.060 . 1 . . . . . . . . 6868 1 735 . 1 1 85 85 LEU HB2 H 1 2.043 0.030 . 1 . . . . . . . . 6868 1 736 . 1 1 85 85 LEU HB3 H 1 1.837 0.030 . 1 . . . . . . . . 6868 1 737 . 1 1 85 85 LEU CG C 13 25.608 0.060 . 1 . . . . . . . . 6868 1 738 . 1 1 85 85 LEU HG H 1 1.437 0.030 . 1 . . . . . . . . 6868 1 739 . 1 1 85 85 LEU CD1 C 13 22.883 0.060 . 1 . . . . . . . . 6868 1 740 . 1 1 85 85 LEU HD11 H 1 0.810 0.030 . 1 . . . . . . . . 6868 1 741 . 1 1 85 85 LEU HD12 H 1 0.810 0.030 . 1 . . . . . . . . 6868 1 742 . 1 1 85 85 LEU HD13 H 1 0.810 0.030 . 1 . . . . . . . . 6868 1 743 . 1 1 85 85 LEU CD2 C 13 22.883 0.060 . 1 . . . . . . . . 6868 1 744 . 1 1 85 85 LEU HD21 H 1 0.964 0.030 . 1 . . . . . . . . 6868 1 745 . 1 1 85 85 LEU HD22 H 1 0.964 0.030 . 1 . . . . . . . . 6868 1 746 . 1 1 85 85 LEU HD23 H 1 0.964 0.030 . 1 . . . . . . . . 6868 1 747 . 1 1 85 85 LEU C C 13 174.107 0.060 . 1 . . . . . . . . 6868 1 748 . 1 1 86 86 ALA N N 15 123.169 0.50 . 1 . . . . . . . . 6868 1 749 . 1 1 86 86 ALA H H 1 8.022 0.030 . 1 . . . . . . . . 6868 1 750 . 1 1 86 86 ALA CA C 13 55.617 0.060 . 1 . . . . . . . . 6868 1 751 . 1 1 86 86 ALA HA H 1 4.130 0.030 . 1 . . . . . . . . 6868 1 752 . 1 1 86 86 ALA CB C 13 18.468 0.060 . 1 . . . . . . . . 6868 1 753 . 1 1 86 86 ALA HB1 H 1 1.503 0.030 . 1 . . . . . . . . 6868 1 754 . 1 1 86 86 ALA HB2 H 1 1.503 0.030 . 1 . . . . . . . . 6868 1 755 . 1 1 86 86 ALA HB3 H 1 1.503 0.030 . 1 . . . . . . . . 6868 1 756 . 1 1 86 86 ALA C C 13 180.893 0.060 . 1 . . . . . . . . 6868 1 757 . 1 1 87 87 TYR N N 15 119.450 0.50 . 1 . . . . . . . . 6868 1 758 . 1 1 87 87 TYR H H 1 7.400 0.030 . 1 . . . . . . . . 6868 1 759 . 1 1 87 87 TYR CA C 13 62.084 0.060 . 1 . . . . . . . . 6868 1 760 . 1 1 87 87 TYR HA H 1 4.086 0.030 . 1 . . . . . . . . 6868 1 761 . 1 1 87 87 TYR CB C 13 38.620 0.060 . 1 . . . . . . . . 6868 1 762 . 1 1 87 87 TYR HB2 H 1 2.465 0.030 . 1 . . . . . . . . 6868 1 763 . 1 1 87 87 TYR HB3 H 1 3.031 0.030 . 1 . . . . . . . . 6868 1 764 . 1 1 87 87 TYR CD1 C 13 132.200 0.060 . 3 . . . . . . . . 6868 1 765 . 1 1 87 87 TYR HD1 H 1 7.410 0.030 . 3 . . . . . . . . 6868 1 766 . 1 1 87 87 TYR CE1 C 13 119.404 0.060 . 3 . . . . . . . . 6868 1 767 . 1 1 87 87 TYR HE1 H 1 7.060 0.030 . 3 . . . . . . . . 6868 1 768 . 1 1 87 87 TYR C C 13 176.744 0.060 . 1 . . . . . . . . 6868 1 769 . 1 1 88 88 LEU N N 15 120.125 0.50 . 1 . . . . . . . . 6868 1 770 . 1 1 88 88 LEU H H 1 8.448 0.030 . 1 . . . . . . . . 6868 1 771 . 1 1 88 88 LEU CA C 13 58.150 0.060 . 1 . . . . . . . . 6868 1 772 . 1 1 88 88 LEU HA H 1 3.650 0.030 . 1 . . . . . . . . 6868 1 773 . 1 1 88 88 LEU CB C 13 41.490 0.060 . 1 . . . . . . . . 6868 1 774 . 1 1 88 88 LEU HB2 H 1 2.015 0.030 . 1 . . . . . . . . 6868 1 775 . 1 1 88 88 LEU HB3 H 1 1.510 0.030 . 1 . . . . . . . . 6868 1 776 . 1 1 88 88 LEU CG C 13 25.820 0.060 . 1 . . . . . . . . 6868 1 777 . 1 1 88 88 LEU HG H 1 1.436 0.030 . 1 . . . . . . . . 6868 1 778 . 1 1 88 88 LEU CD1 C 13 25.328 0.060 . 1 . . . . . . . . 6868 1 779 . 1 1 88 88 LEU HD11 H 1 0.765 0.030 . 1 . . . . . . . . 6868 1 780 . 1 1 88 88 LEU HD12 H 1 0.765 0.030 . 1 . . . . . . . . 6868 1 781 . 1 1 88 88 LEU HD13 H 1 0.765 0.030 . 1 . . . . . . . . 6868 1 782 . 1 1 88 88 LEU CD2 C 13 23.360 0.060 . 1 . . . . . . . . 6868 1 783 . 1 1 88 88 LEU HD21 H 1 0.806 0.030 . 1 . . . . . . . . 6868 1 784 . 1 1 88 88 LEU HD22 H 1 0.806 0.030 . 1 . . . . . . . . 6868 1 785 . 1 1 88 88 LEU HD23 H 1 0.806 0.030 . 1 . . . . . . . . 6868 1 786 . 1 1 88 88 LEU C C 13 179.250 0.060 . 1 . . . . . . . . 6868 1 787 . 1 1 89 89 GLU N N 15 120.068 0.50 . 1 . . . . . . . . 6868 1 788 . 1 1 89 89 GLU H H 1 7.833 0.030 . 1 . . . . . . . . 6868 1 789 . 1 1 89 89 GLU CA C 13 60.355 0.060 . 1 . . . . . . . . 6868 1 790 . 1 1 89 89 GLU HA H 1 3.913 0.030 . 1 . . . . . . . . 6868 1 791 . 1 1 89 89 GLU CB C 13 30.176 0.060 . 1 . . . . . . . . 6868 1 792 . 1 1 89 89 GLU HB2 H 1 2.132 0.030 . 1 . . . . . . . . 6868 1 793 . 1 1 89 89 GLU HB3 H 1 2.244 0.030 . 1 . . . . . . . . 6868 1 794 . 1 1 89 89 GLU CG C 13 36.220 0.060 . 1 . . . . . . . . 6868 1 795 . 1 1 89 89 GLU HG2 H 1 2.413 0.030 . 1 . . . . . . . . 6868 1 796 . 1 1 89 89 GLU HG3 H 1 2.573 0.030 . 1 . . . . . . . . 6868 1 797 . 1 1 89 89 GLU C C 13 180.346 0.060 . 1 . . . . . . . . 6868 1 798 . 1 1 90 90 LYS N N 15 120.203 0.50 . 1 . . . . . . . . 6868 1 799 . 1 1 90 90 LYS H H 1 7.246 0.030 . 1 . . . . . . . . 6868 1 800 . 1 1 90 90 LYS CA C 13 58.650 0.060 . 1 . . . . . . . . 6868 1 801 . 1 1 90 90 LYS HA H 1 3.990 0.030 . 1 . . . . . . . . 6868 1 802 . 1 1 90 90 LYS CB C 13 32.580 0.060 . 1 . . . . . . . . 6868 1 803 . 1 1 90 90 LYS HB2 H 1 1.757 0.030 . 1 . . . . . . . . 6868 1 804 . 1 1 90 90 LYS HB3 H 1 1.938 0.030 . 1 . . . . . . . . 6868 1 805 . 1 1 90 90 LYS CG C 13 25.308 0.060 . 1 . . . . . . . . 6868 1 806 . 1 1 90 90 LYS HG2 H 1 1.138 0.030 . 1 . . . . . . . . 6868 1 807 . 1 1 90 90 LYS HG3 H 1 1.460 0.030 . 1 . . . . . . . . 6868 1 808 . 1 1 90 90 LYS CD C 13 30.180 0.060 . 1 . . . . . . . . 6868 1 809 . 1 1 90 90 LYS CE C 13 42.049 0.060 . 1 . . . . . . . . 6868 1 810 . 1 1 90 90 LYS HE2 H 1 2.898 0.030 . 1 . . . . . . . . 6868 1 811 . 1 1 90 90 LYS HE3 H 1 2.928 0.030 . 1 . . . . . . . . 6868 1 812 . 1 1 90 90 LYS C C 13 179.371 0.060 . 1 . . . . . . . . 6868 1 813 . 1 1 91 91 HIS N N 15 120.971 0.50 . 1 . . . . . . . . 6868 1 814 . 1 1 91 91 HIS H H 1 9.380 0.030 . 1 . . . . . . . . 6868 1 815 . 1 1 91 91 HIS CA C 13 58.615 0.060 . 1 . . . . . . . . 6868 1 816 . 1 1 91 91 HIS HA H 1 4.210 0.030 . 1 . . . . . . . . 6868 1 817 . 1 1 91 91 HIS CB C 13 35.125 0.060 . 1 . . . . . . . . 6868 1 818 . 1 1 91 91 HIS HB2 H 1 2.587 0.030 . 1 . . . . . . . . 6868 1 819 . 1 1 91 91 HIS HB3 H 1 2.420 0.030 . 1 . . . . . . . . 6868 1 820 . 1 1 91 91 HIS CD2 C 13 117.004 0.060 . 1 . . . . . . . . 6868 1 821 . 1 1 91 91 HIS HD2 H 1 6.598 0.030 . 1 . . . . . . . . 6868 1 822 . 1 1 91 91 HIS CE1 C 13 137.005 0.060 . 1 . . . . . . . . 6868 1 823 . 1 1 91 91 HIS HE1 H 1 7.474 0.030 . 1 . . . . . . . . 6868 1 824 . 1 1 91 91 HIS C C 13 177.168 0.060 . 1 . . . . . . . . 6868 1 825 . 1 1 92 92 THR N N 15 114.020 0.50 . 1 . . . . . . . . 6868 1 826 . 1 1 92 92 THR H H 1 8.407 0.030 . 1 . . . . . . . . 6868 1 827 . 1 1 92 92 THR CA C 13 68.430 0.060 . 1 . . . . . . . . 6868 1 828 . 1 1 92 92 THR HA H 1 4.130 0.030 . 1 . . . . . . . . 6868 1 829 . 1 1 92 92 THR CB C 13 67.743 0.060 . 1 . . . . . . . . 6868 1 830 . 1 1 92 92 THR HB H 1 3.518 0.030 . 1 . . . . . . . . 6868 1 831 . 1 1 92 92 THR CG2 C 13 21.409 0.060 . 1 . . . . . . . . 6868 1 832 . 1 1 92 92 THR HG21 H 1 1.154 0.030 . 1 . . . . . . . . 6868 1 833 . 1 1 92 92 THR HG22 H 1 1.154 0.030 . 1 . . . . . . . . 6868 1 834 . 1 1 92 92 THR HG23 H 1 1.154 0.030 . 1 . . . . . . . . 6868 1 835 . 1 1 92 92 THR C C 13 176.308 0.060 . 1 . . . . . . . . 6868 1 836 . 1 1 93 93 ALA N N 15 121.958 0.50 . 1 . . . . . . . . 6868 1 837 . 1 1 93 93 ALA H H 1 6.813 0.030 . 1 . . . . . . . . 6868 1 838 . 1 1 93 93 ALA CA C 13 55.210 0.060 . 1 . . . . . . . . 6868 1 839 . 1 1 93 93 ALA HA H 1 4.130 0.030 . 1 . . . . . . . . 6868 1 840 . 1 1 93 93 ALA CB C 13 17.970 0.060 . 1 . . . . . . . . 6868 1 841 . 1 1 93 93 ALA HB1 H 1 1.491 0.030 . 1 . . . . . . . . 6868 1 842 . 1 1 93 93 ALA HB2 H 1 1.491 0.030 . 1 . . . . . . . . 6868 1 843 . 1 1 93 93 ALA HB3 H 1 1.491 0.030 . 1 . . . . . . . . 6868 1 844 . 1 1 93 93 ALA C C 13 179.861 0.060 . 1 . . . . . . . . 6868 1 845 . 1 1 94 94 ARG N N 15 118.527 0.50 . 1 . . . . . . . . 6868 1 846 . 1 1 94 94 ARG H H 1 7.500 0.030 . 1 . . . . . . . . 6868 1 847 . 1 1 94 94 ARG CA C 13 59.397 0.060 . 1 . . . . . . . . 6868 1 848 . 1 1 94 94 ARG HA H 1 4.070 0.030 . 1 . . . . . . . . 6868 1 849 . 1 1 94 94 ARG CB C 13 30.443 0.060 . 1 . . . . . . . . 6868 1 850 . 1 1 94 94 ARG HB2 H 1 1.758 0.030 . 1 . . . . . . . . 6868 1 851 . 1 1 94 94 ARG HB3 H 1 1.916 0.030 . 1 . . . . . . . . 6868 1 852 . 1 1 94 94 ARG CG C 13 26.798 0.060 . 1 . . . . . . . . 6868 1 853 . 1 1 94 94 ARG HG2 H 1 1.667 0.030 . 1 . . . . . . . . 6868 1 854 . 1 1 94 94 ARG HG3 H 1 1.529 0.030 . 1 . . . . . . . . 6868 1 855 . 1 1 94 94 ARG CD C 13 44.000 0.060 . 1 . . . . . . . . 6868 1 856 . 1 1 94 94 ARG HD2 H 1 3.277 0.030 . 1 . . . . . . . . 6868 1 857 . 1 1 94 94 ARG HD3 H 1 3.242 0.030 . 1 . . . . . . . . 6868 1 858 . 1 1 94 94 ARG C C 13 173.954 0.060 . 1 . . . . . . . . 6868 1 859 . 1 1 95 95 LEU N N 15 121.060 0.50 . 1 . . . . . . . . 6868 1 860 . 1 1 95 95 LEU H H 1 8.327 0.030 . 1 . . . . . . . . 6868 1 861 . 1 1 95 95 LEU CA C 13 58.172 0.060 . 1 . . . . . . . . 6868 1 862 . 1 1 95 95 LEU HA H 1 3.767 0.030 . 1 . . . . . . . . 6868 1 863 . 1 1 95 95 LEU CB C 13 40.911 0.060 . 1 . . . . . . . . 6868 1 864 . 1 1 95 95 LEU HB2 H 1 1.505 0.030 . 1 . . . . . . . . 6868 1 865 . 1 1 95 95 LEU HB3 H 1 0.778 0.030 . 1 . . . . . . . . 6868 1 866 . 1 1 95 95 LEU CG C 13 26.463 0.060 . 1 . . . . . . . . 6868 1 867 . 1 1 95 95 LEU HG H 1 0.680 0.030 . 1 . . . . . . . . 6868 1 868 . 1 1 95 95 LEU CD1 C 13 21.800 0.060 . 1 . . . . . . . . 6868 1 869 . 1 1 95 95 LEU HD11 H 1 0.248 0.030 . 1 . . . . . . . . 6868 1 870 . 1 1 95 95 LEU HD12 H 1 0.248 0.030 . 1 . . . . . . . . 6868 1 871 . 1 1 95 95 LEU HD13 H 1 0.248 0.030 . 1 . . . . . . . . 6868 1 872 . 1 1 95 95 LEU CD2 C 13 26.308 0.060 . 1 . . . . . . . . 6868 1 873 . 1 1 95 95 LEU HD21 H 1 0.083 0.030 . 1 . . . . . . . . 6868 1 874 . 1 1 95 95 LEU HD22 H 1 0.083 0.030 . 1 . . . . . . . . 6868 1 875 . 1 1 95 95 LEU HD23 H 1 0.083 0.030 . 1 . . . . . . . . 6868 1 876 . 1 1 95 95 LEU C C 13 179.398 0.060 . 1 . . . . . . . . 6868 1 877 . 1 1 96 96 LYS N N 15 120.180 0.50 . 1 . . . . . . . . 6868 1 878 . 1 1 96 96 LYS H H 1 7.659 0.030 . 1 . . . . . . . . 6868 1 879 . 1 1 96 96 LYS CA C 13 59.130 0.060 . 1 . . . . . . . . 6868 1 880 . 1 1 96 96 LYS HA H 1 4.243 0.030 . 1 . . . . . . . . 6868 1 881 . 1 1 96 96 LYS CB C 13 31.370 0.060 . 1 . . . . . . . . 6868 1 882 . 1 1 96 96 LYS HB2 H 1 1.933 0.030 . 1 . . . . . . . . 6868 1 883 . 1 1 96 96 LYS HB3 H 1 1.634 0.030 . 1 . . . . . . . . 6868 1 884 . 1 1 96 96 LYS CG C 13 24.095 0.060 . 1 . . . . . . . . 6868 1 885 . 1 1 96 96 LYS HG2 H 1 1.422 0.030 . 1 . . . . . . . . 6868 1 886 . 1 1 96 96 LYS HG3 H 1 1.573 0.030 . 1 . . . . . . . . 6868 1 887 . 1 1 96 96 LYS CD C 13 28.757 0.060 . 1 . . . . . . . . 6868 1 888 . 1 1 96 96 LYS HD3 H 1 1.738 0.030 . 1 . . . . . . . . 6868 1 889 . 1 1 96 96 LYS CE C 13 42.282 0.060 . 1 . . . . . . . . 6868 1 890 . 1 1 96 96 LYS HE2 H 1 2.906 0.030 . 1 . . . . . . . . 6868 1 891 . 1 1 96 96 LYS HE3 H 1 3.007 0.030 . 1 . . . . . . . . 6868 1 892 . 1 1 96 96 LYS C C 13 180.965 0.060 . 1 . . . . . . . . 6868 1 893 . 1 1 97 97 ASN N N 15 118.178 0.50 . 1 . . . . . . . . 6868 1 894 . 1 1 97 97 ASN H H 1 7.669 0.030 . 1 . . . . . . . . 6868 1 895 . 1 1 97 97 ASN CA C 13 55.700 0.060 . 1 . . . . . . . . 6868 1 896 . 1 1 97 97 ASN HA H 1 4.575 0.030 . 1 . . . . . . . . 6868 1 897 . 1 1 97 97 ASN CB C 13 38.650 0.060 . 1 . . . . . . . . 6868 1 898 . 1 1 97 97 ASN HB2 H 1 3.003 0.030 . 1 . . . . . . . . 6868 1 899 . 1 1 97 97 ASN HB3 H 1 2.922 0.030 . 1 . . . . . . . . 6868 1 900 . 1 1 97 97 ASN ND2 N 15 111.884 0.50 . 1 . . . . . . . . 6868 1 901 . 1 1 97 97 ASN HD21 H 1 7.580 0.030 . 1 . . . . . . . . 6868 1 902 . 1 1 97 97 ASN HD22 H 1 6.955 0.030 . 1 . . . . . . . . 6868 1 903 . 1 1 97 97 ASN C C 13 176.309 0.060 . 1 . . . . . . . . 6868 1 904 . 1 1 98 98 LEU N N 15 119.430 0.50 . 1 . . . . . . . . 6868 1 905 . 1 1 98 98 LEU H H 1 7.605 0.030 . 1 . . . . . . . . 6868 1 906 . 1 1 98 98 LEU CA C 13 55.210 0.060 . 1 . . . . . . . . 6868 1 907 . 1 1 98 98 LEU HA H 1 4.517 0.030 . 1 . . . . . . . . 6868 1 908 . 1 1 98 98 LEU CB C 13 42.474 0.060 . 1 . . . . . . . . 6868 1 909 . 1 1 98 98 LEU HB2 H 1 1.931 0.030 . 1 . . . . . . . . 6868 1 910 . 1 1 98 98 LEU HB3 H 1 1.901 0.030 . 1 . . . . . . . . 6868 1 911 . 1 1 98 98 LEU CG C 13 24.348 0.060 . 1 . . . . . . . . 6868 1 912 . 1 1 98 98 LEU HG H 1 1.534 0.030 . 1 . . . . . . . . 6868 1 913 . 1 1 98 98 LEU CD1 C 13 22.880 0.060 . 1 . . . . . . . . 6868 1 914 . 1 1 98 98 LEU HD11 H 1 0.990 0.030 . 1 . . . . . . . . 6868 1 915 . 1 1 98 98 LEU HD12 H 1 0.990 0.030 . 1 . . . . . . . . 6868 1 916 . 1 1 98 98 LEU HD13 H 1 0.990 0.030 . 1 . . . . . . . . 6868 1 917 . 1 1 98 98 LEU HD21 H 1 0.936 0.030 . 1 . . . . . . . . 6868 1 918 . 1 1 98 98 LEU HD22 H 1 0.936 0.030 . 1 . . . . . . . . 6868 1 919 . 1 1 98 98 LEU HD23 H 1 0.936 0.030 . 1 . . . . . . . . 6868 1 920 . 1 1 98 98 LEU C C 13 177.000 0.060 . 1 . . . . . . . . 6868 1 921 . 1 1 99 99 GLY N N 15 107.020 0.50 . 1 . . . . . . . . 6868 1 922 . 1 1 99 99 GLY H H 1 7.736 0.030 . 1 . . . . . . . . 6868 1 923 . 1 1 99 99 GLY CA C 13 45.919 0.060 . 1 . . . . . . . . 6868 1 924 . 1 1 99 99 GLY HA2 H 1 3.806 0.030 . 1 . . . . . . . . 6868 1 925 . 1 1 99 99 GLY HA3 H 1 4.360 0.030 . 1 . . . . . . . . 6868 1 926 . 1 1 99 99 GLY C C 13 174.077 0.060 . 1 . . . . . . . . 6868 1 927 . 1 1 100 100 VAL N N 15 122.498 0.50 . 1 . . . . . . . . 6868 1 928 . 1 1 100 100 VAL H H 1 7.720 0.030 . 1 . . . . . . . . 6868 1 929 . 1 1 100 100 VAL CA C 13 62.917 0.060 . 1 . . . . . . . . 6868 1 930 . 1 1 100 100 VAL HA H 1 4.168 0.030 . 1 . . . . . . . . 6868 1 931 . 1 1 100 100 VAL CB C 13 31.206 0.060 . 1 . . . . . . . . 6868 1 932 . 1 1 100 100 VAL HB H 1 1.623 0.030 . 1 . . . . . . . . 6868 1 933 . 1 1 100 100 VAL CG2 C 13 20.430 0.060 . 1 . . . . . . . . 6868 1 934 . 1 1 100 100 VAL HG21 H 1 0.879 0.030 . 1 . . . . . . . . 6868 1 935 . 1 1 100 100 VAL HG22 H 1 0.879 0.030 . 1 . . . . . . . . 6868 1 936 . 1 1 100 100 VAL HG23 H 1 0.879 0.030 . 1 . . . . . . . . 6868 1 937 . 1 1 100 100 VAL CG1 C 13 22.271 0.060 . 1 . . . . . . . . 6868 1 938 . 1 1 100 100 VAL HG11 H 1 0.713 0.030 . 1 . . . . . . . . 6868 1 939 . 1 1 100 100 VAL HG12 H 1 0.713 0.030 . 1 . . . . . . . . 6868 1 940 . 1 1 100 100 VAL HG13 H 1 0.713 0.030 . 1 . . . . . . . . 6868 1 941 . 1 1 100 100 VAL C C 13 175.522 0.060 . 1 . . . . . . . . 6868 1 942 . 1 1 101 101 GLU N N 15 125.900 0.50 . 1 . . . . . . . . 6868 1 943 . 1 1 101 101 GLU H H 1 8.540 0.030 . 1 . . . . . . . . 6868 1 944 . 1 1 101 101 GLU CA C 13 57.660 0.060 . 1 . . . . . . . . 6868 1 945 . 1 1 101 101 GLU HA H 1 4.294 0.030 . 1 . . . . . . . . 6868 1 946 . 1 1 101 101 GLU CB C 13 31.370 0.060 . 1 . . . . . . . . 6868 1 947 . 1 1 101 101 GLU HB2 H 1 2.059 0.030 . 1 . . . . . . . . 6868 1 948 . 1 1 101 101 GLU HB3 H 1 1.934 0.030 . 1 . . . . . . . . 6868 1 949 . 1 1 101 101 GLU CG C 13 37.132 0.060 . 1 . . . . . . . . 6868 1 950 . 1 1 101 101 GLU HG2 H 1 2.407 0.030 . 1 . . . . . . . . 6868 1 951 . 1 1 101 101 GLU HG3 H 1 2.276 0.030 . 1 . . . . . . . . 6868 1 952 . 1 1 101 101 GLU C C 13 175.927 0.060 . 1 . . . . . . . . 6868 1 953 . 1 1 102 102 GLU N N 15 117.250 0.50 . 1 . . . . . . . . 6868 1 954 . 1 1 102 102 GLU H H 1 7.699 0.030 . 1 . . . . . . . . 6868 1 955 . 1 1 102 102 GLU CA C 13 55.700 0.060 . 1 . . . . . . . . 6868 1 956 . 1 1 102 102 GLU HA H 1 4.566 0.030 . 1 . . . . . . . . 6868 1 957 . 1 1 102 102 GLU CB C 13 32.299 0.060 . 1 . . . . . . . . 6868 1 958 . 1 1 102 102 GLU HB2 H 1 2.211 0.030 . 1 . . . . . . . . 6868 1 959 . 1 1 102 102 GLU HB3 H 1 2.211 0.030 . 1 . . . . . . . . 6868 1 960 . 1 1 102 102 GLU CG C 13 36.220 0.060 . 1 . . . . . . . . 6868 1 961 . 1 1 102 102 GLU HG2 H 1 2.260 0.030 . 1 . . . . . . . . 6868 1 962 . 1 1 102 102 GLU HG3 H 1 2.210 0.030 . 1 . . . . . . . . 6868 1 963 . 1 1 102 102 GLU C C 13 174.387 0.060 . 1 . . . . . . . . 6868 1 964 . 1 1 103 103 VAL N N 15 121.784 0.50 . 1 . . . . . . . . 6868 1 965 . 1 1 103 103 VAL H H 1 8.523 0.030 . 1 . . . . . . . . 6868 1 966 . 1 1 103 103 VAL CA C 13 61.573 0.060 . 1 . . . . . . . . 6868 1 967 . 1 1 103 103 VAL HA H 1 4.510 0.030 . 1 . . . . . . . . 6868 1 968 . 1 1 103 103 VAL CB C 13 34.150 0.060 . 1 . . . . . . . . 6868 1 969 . 1 1 103 103 VAL HB H 1 1.999 0.030 . 1 . . . . . . . . 6868 1 970 . 1 1 103 103 VAL CG2 C 13 21.900 0.060 . 1 . . . . . . . . 6868 1 971 . 1 1 103 103 VAL HG21 H 1 0.825 0.030 . 1 . . . . . . . . 6868 1 972 . 1 1 103 103 VAL HG22 H 1 0.825 0.030 . 1 . . . . . . . . 6868 1 973 . 1 1 103 103 VAL HG23 H 1 0.825 0.030 . 1 . . . . . . . . 6868 1 974 . 1 1 103 103 VAL CG1 C 13 21.490 0.060 . 1 . . . . . . . . 6868 1 975 . 1 1 103 103 VAL HG11 H 1 0.795 0.030 . 1 . . . . . . . . 6868 1 976 . 1 1 103 103 VAL HG12 H 1 0.795 0.030 . 1 . . . . . . . . 6868 1 977 . 1 1 103 103 VAL HG13 H 1 0.795 0.030 . 1 . . . . . . . . 6868 1 978 . 1 1 103 103 VAL C C 13 175.153 0.060 . 1 . . . . . . . . 6868 1 979 . 1 1 104 104 VAL N N 15 128.928 0.50 . 1 . . . . . . . . 6868 1 980 . 1 1 104 104 VAL H H 1 8.884 0.030 . 1 . . . . . . . . 6868 1 981 . 1 1 104 104 VAL CA C 13 63.100 0.060 . 1 . . . . . . . . 6868 1 982 . 1 1 104 104 VAL HA H 1 4.095 0.030 . 1 . . . . . . . . 6868 1 983 . 1 1 104 104 VAL CB C 13 31.206 0.060 . 1 . . . . . . . . 6868 1 984 . 1 1 104 104 VAL HB H 1 1.204 0.030 . 1 . . . . . . . . 6868 1 985 . 1 1 104 104 VAL CG2 C 13 20.429 0.060 . 1 . . . . . . . . 6868 1 986 . 1 1 104 104 VAL HG21 H 1 0.852 0.030 . 1 . . . . . . . . 6868 1 987 . 1 1 104 104 VAL HG22 H 1 0.852 0.030 . 1 . . . . . . . . 6868 1 988 . 1 1 104 104 VAL HG23 H 1 0.852 0.030 . 1 . . . . . . . . 6868 1 989 . 1 1 104 104 VAL CG1 C 13 21.900 0.060 . 1 . . . . . . . . 6868 1 990 . 1 1 104 104 VAL HG11 H 1 0.907 0.030 . 1 . . . . . . . . 6868 1 991 . 1 1 104 104 VAL HG12 H 1 0.907 0.030 . 1 . . . . . . . . 6868 1 992 . 1 1 104 104 VAL HG13 H 1 0.907 0.030 . 1 . . . . . . . . 6868 1 993 . 1 1 104 104 VAL C C 13 174.365 0.060 . 1 . . . . . . . . 6868 1 994 . 1 1 105 105 ALA N N 15 129.250 0.50 . 1 . . . . . . . . 6868 1 995 . 1 1 105 105 ALA H H 1 8.436 0.030 . 1 . . . . . . . . 6868 1 996 . 1 1 105 105 ALA CA C 13 51.290 0.060 . 1 . . . . . . . . 6868 1 997 . 1 1 105 105 ALA HA H 1 5.687 0.030 . 1 . . . . . . . . 6868 1 998 . 1 1 105 105 ALA CB C 13 22.878 0.060 . 1 . . . . . . . . 6868 1 999 . 1 1 105 105 ALA HB1 H 1 1.242 0.030 . 1 . . . . . . . . 6868 1 1000 . 1 1 105 105 ALA HB2 H 1 1.242 0.030 . 1 . . . . . . . . 6868 1 1001 . 1 1 105 105 ALA HB3 H 1 1.242 0.030 . 1 . . . . . . . . 6868 1 1002 . 1 1 105 105 ALA C C 13 176.843 0.060 . 1 . . . . . . . . 6868 1 1003 . 1 1 106 106 LYS N N 15 121.097 0.50 . 1 . . . . . . . . 6868 1 1004 . 1 1 106 106 LYS H H 1 8.894 0.030 . 1 . . . . . . . . 6868 1 1005 . 1 1 106 106 LYS CA C 13 52.760 0.060 . 1 . . . . . . . . 6868 1 1006 . 1 1 106 106 LYS HA H 1 4.417 0.030 . 1 . . . . . . . . 6868 1 1007 . 1 1 106 106 LYS CB C 13 36.105 0.060 . 1 . . . . . . . . 6868 1 1008 . 1 1 106 106 LYS HB2 H 1 1.414 0.030 . 1 . . . . . . . . 6868 1 1009 . 1 1 106 106 LYS HB3 H 1 1.098 0.030 . 1 . . . . . . . . 6868 1 1010 . 1 1 106 106 LYS CG C 13 23.368 0.060 . 1 . . . . . . . . 6868 1 1011 . 1 1 106 106 LYS HG2 H 1 1.117 0.030 . 1 . . . . . . . . 6868 1 1012 . 1 1 106 106 LYS CD C 13 27.777 0.060 . 1 . . . . . . . . 6868 1 1013 . 1 1 106 106 LYS HD3 H 1 1.364 0.030 . 1 . . . . . . . . 6868 1 1014 . 1 1 106 106 LYS HE2 H 1 2.997 0.030 . 1 . . . . . . . . 6868 1 1015 . 1 1 106 106 LYS C C 13 173.657 0.060 . 1 . . . . . . . . 6868 1 1016 . 1 1 107 107 VAL N N 15 121.000 0.50 . 1 . . . . . . . . 6868 1 1017 . 1 1 107 107 VAL H H 1 7.935 0.030 . 1 . . . . . . . . 6868 1 1018 . 1 1 107 107 VAL CA C 13 61.089 0.060 . 1 . . . . . . . . 6868 1 1019 . 1 1 107 107 VAL HA H 1 4.813 0.030 . 1 . . . . . . . . 6868 1 1020 . 1 1 107 107 VAL CB C 13 34.260 0.060 . 1 . . . . . . . . 6868 1 1021 . 1 1 107 107 VAL HB H 1 1.756 0.030 . 1 . . . . . . . . 6868 1 1022 . 1 1 107 107 VAL CG2 C 13 20.919 0.060 . 1 . . . . . . . . 6868 1 1023 . 1 1 107 107 VAL HG21 H 1 0.726 0.030 . 1 . . . . . . . . 6868 1 1024 . 1 1 107 107 VAL HG22 H 1 0.726 0.030 . 1 . . . . . . . . 6868 1 1025 . 1 1 107 107 VAL HG23 H 1 0.726 0.030 . 1 . . . . . . . . 6868 1 1026 . 1 1 107 107 VAL CG1 C 13 21.671 0.060 . 1 . . . . . . . . 6868 1 1027 . 1 1 107 107 VAL HG11 H 1 0.778 0.030 . 1 . . . . . . . . 6868 1 1028 . 1 1 107 107 VAL HG12 H 1 0.778 0.030 . 1 . . . . . . . . 6868 1 1029 . 1 1 107 107 VAL HG13 H 1 0.778 0.030 . 1 . . . . . . . . 6868 1 1030 . 1 1 107 107 VAL C C 13 175.085 0.060 . 1 . . . . . . . . 6868 1 1031 . 1 1 108 108 PHE N N 15 124.475 0.50 . 1 . . . . . . . . 6868 1 1032 . 1 1 108 108 PHE H H 1 9.351 0.030 . 1 . . . . . . . . 6868 1 1033 . 1 1 108 108 PHE CA C 13 57.170 0.060 . 1 . . . . . . . . 6868 1 1034 . 1 1 108 108 PHE HA H 1 4.988 0.030 . 1 . . . . . . . . 6868 1 1035 . 1 1 108 108 PHE CB C 13 45.471 0.060 . 1 . . . . . . . . 6868 1 1036 . 1 1 108 108 PHE HB2 H 1 2.557 0.030 . 1 . . . . . . . . 6868 1 1037 . 1 1 108 108 PHE HB3 H 1 3.653 0.030 . 1 . . . . . . . . 6868 1 1038 . 1 1 108 108 PHE CD1 C 13 131.404 0.060 . 3 . . . . . . . . 6868 1 1039 . 1 1 108 108 PHE HD1 H 1 6.893 0.030 . 3 . . . . . . . . 6868 1 1040 . 1 1 108 108 PHE C C 13 175.715 0.060 . 1 . . . . . . . . 6868 1 1041 . 1 1 109 109 ASP N N 15 119.100 0.50 . 1 . . . . . . . . 6868 1 1042 . 1 1 109 109 ASP H H 1 8.732 0.030 . 1 . . . . . . . . 6868 1 1043 . 1 1 109 109 ASP CA C 13 55.211 0.060 . 1 . . . . . . . . 6868 1 1044 . 1 1 109 109 ASP HA H 1 5.124 0.030 . 1 . . . . . . . . 6868 1 1045 . 1 1 109 109 ASP CB C 13 42.474 0.060 . 1 . . . . . . . . 6868 1 1046 . 1 1 109 109 ASP HB2 H 1 2.921 0.030 . 1 . . . . . . . . 6868 1 1047 . 1 1 109 109 ASP HB3 H 1 2.968 0.030 . 1 . . . . . . . . 6868 1 1048 . 1 1 109 109 ASP C C 13 175.555 0.060 . 1 . . . . . . . . 6868 1 1049 . 1 1 110 110 VAL N N 15 119.000 0.50 . 1 . . . . . . . . 6868 1 1050 . 1 1 110 110 VAL H H 1 7.828 0.030 . 1 . . . . . . . . 6868 1 1051 . 1 1 110 110 VAL CA C 13 61.455 0.060 . 1 . . . . . . . . 6868 1 1052 . 1 1 110 110 VAL HA H 1 4.691 0.030 . 1 . . . . . . . . 6868 1 1053 . 1 1 110 110 VAL CB C 13 33.655 0.060 . 1 . . . . . . . . 6868 1 1054 . 1 1 110 110 VAL HB H 1 1.770 0.030 . 1 . . . . . . . . 6868 1 1055 . 1 1 110 110 VAL CG2 C 13 21.671 0.060 . 1 . . . . . . . . 6868 1 1056 . 1 1 110 110 VAL HG21 H 1 0.759 0.030 . 1 . . . . . . . . 6868 1 1057 . 1 1 110 110 VAL HG22 H 1 0.759 0.030 . 1 . . . . . . . . 6868 1 1058 . 1 1 110 110 VAL HG23 H 1 0.759 0.030 . 1 . . . . . . . . 6868 1 1059 . 1 1 110 110 VAL CG1 C 13 23.595 0.060 . 1 . . . . . . . . 6868 1 1060 . 1 1 110 110 VAL HG11 H 1 0.785 0.030 . 1 . . . . . . . . 6868 1 1061 . 1 1 110 110 VAL HG12 H 1 0.785 0.030 . 1 . . . . . . . . 6868 1 1062 . 1 1 110 110 VAL HG13 H 1 0.785 0.030 . 1 . . . . . . . . 6868 1 1063 . 1 1 110 110 VAL C C 13 176.147 0.060 . 1 . . . . . . . . 6868 1 1064 . 1 1 111 111 ASN N N 15 125.454 0.50 . 1 . . . . . . . . 6868 1 1065 . 1 1 111 111 ASN H H 1 8.508 0.030 . 1 . . . . . . . . 6868 1 1066 . 1 1 111 111 ASN CA C 13 53.741 0.060 . 1 . . . . . . . . 6868 1 1067 . 1 1 111 111 ASN HA H 1 4.970 0.030 . 1 . . . . . . . . 6868 1 1068 . 1 1 111 111 ASN CB C 13 39.446 0.060 . 1 . . . . . . . . 6868 1 1069 . 1 1 111 111 ASN HB2 H 1 2.909 0.030 . 1 . . . . . . . . 6868 1 1070 . 1 1 111 111 ASN HB3 H 1 2.852 0.030 . 1 . . . . . . . . 6868 1 1071 . 1 1 111 111 ASN ND2 N 15 109.723 0.50 . 1 . . . . . . . . 6868 1 1072 . 1 1 111 111 ASN HD21 H 1 8.110 0.030 . 1 . . . . . . . . 6868 1 1073 . 1 1 111 111 ASN HD22 H 1 7.760 0.030 . 1 . . . . . . . . 6868 1 1074 . 1 1 111 111 ASN C C 13 175.872 0.060 . 1 . . . . . . . . 6868 1 1075 . 1 1 112 112 GLU N N 15 133.022 0.50 . 1 . . . . . . . . 6868 1 1076 . 1 1 112 112 GLU H H 1 9.623 0.030 . 1 . . . . . . . . 6868 1 1077 . 1 1 112 112 GLU CA C 13 62.682 0.060 . 1 . . . . . . . . 6868 1 1078 . 1 1 112 112 GLU HA H 1 3.922 0.030 . 1 . . . . . . . . 6868 1 1079 . 1 1 112 112 GLU CB C 13 27.287 0.060 . 1 . . . . . . . . 6868 1 1080 . 1 1 112 112 GLU HB2 H 1 2.215 0.030 . 1 . . . . . . . . 6868 1 1081 . 1 1 112 112 GLU HB3 H 1 2.170 0.030 . 1 . . . . . . . . 6868 1 1082 . 1 1 112 112 GLU HG2 H 1 2.490 0.030 . 1 . . . . . . . . 6868 1 1083 . 1 1 113 113 PRO CA C 13 66.470 0.060 . 1 . . . . . . . . 6868 1 1084 . 1 1 113 113 PRO HA H 1 4.318 0.030 . 1 . . . . . . . . 6868 1 1085 . 1 1 113 113 PRO CB C 13 32.670 0.060 . 1 . . . . . . . . 6868 1 1086 . 1 1 113 113 PRO HB2 H 1 2.371 0.030 . 1 . . . . . . . . 6868 1 1087 . 1 1 113 113 PRO HB3 H 1 2.074 0.030 . 1 . . . . . . . . 6868 1 1088 . 1 1 113 113 PRO CG C 13 28.945 0.060 . 1 . . . . . . . . 6868 1 1089 . 1 1 113 113 PRO HG2 H 1 1.732 0.030 . 1 . . . . . . . . 6868 1 1090 . 1 1 113 113 PRO HG3 H 1 1.570 0.030 . 1 . . . . . . . . 6868 1 1091 . 1 1 113 113 PRO CD C 13 50.110 0.060 . 1 . . . . . . . . 6868 1 1092 . 1 1 113 113 PRO HD2 H 1 3.746 0.030 . 1 . . . . . . . . 6868 1 1093 . 1 1 113 113 PRO HD3 H 1 3.929 0.030 . 1 . . . . . . . . 6868 1 1094 . 1 1 113 113 PRO C C 13 177.460 0.060 . 1 . . . . . . . . 6868 1 1095 . 1 1 114 114 LEU N N 15 114.200 0.50 . 1 . . . . . . . . 6868 1 1096 . 1 1 114 114 LEU H H 1 7.335 0.030 . 1 . . . . . . . . 6868 1 1097 . 1 1 114 114 LEU CA C 13 57.660 0.060 . 1 . . . . . . . . 6868 1 1098 . 1 1 114 114 LEU HA H 1 3.753 0.030 . 1 . . . . . . . . 6868 1 1099 . 1 1 114 114 LEU CB C 13 38.905 0.060 . 1 . . . . . . . . 6868 1 1100 . 1 1 114 114 LEU HB2 H 1 0.571 0.030 . 1 . . . . . . . . 6868 1 1101 . 1 1 114 114 LEU HB3 H 1 -0.939 0.030 . 1 . . . . . . . . 6868 1 1102 . 1 1 114 114 LEU CG C 13 25.308 0.060 . 1 . . . . . . . . 6868 1 1103 . 1 1 114 114 LEU HG H 1 -0.317 0.030 . 1 . . . . . . . . 6868 1 1104 . 1 1 114 114 LEU CD1 C 13 21.670 0.060 . 1 . . . . . . . . 6868 1 1105 . 1 1 114 114 LEU HD11 H 1 0.229 0.030 . 1 . . . . . . . . 6868 1 1106 . 1 1 114 114 LEU HD12 H 1 0.229 0.030 . 1 . . . . . . . . 6868 1 1107 . 1 1 114 114 LEU HD13 H 1 0.229 0.030 . 1 . . . . . . . . 6868 1 1108 . 1 1 114 114 LEU CD2 C 13 25.328 0.060 . 1 . . . . . . . . 6868 1 1109 . 1 1 114 114 LEU HD21 H 1 1.030 0.030 . 1 . . . . . . . . 6868 1 1110 . 1 1 114 114 LEU HD22 H 1 1.030 0.030 . 1 . . . . . . . . 6868 1 1111 . 1 1 114 114 LEU HD23 H 1 1.030 0.030 . 1 . . . . . . . . 6868 1 1112 . 1 1 114 114 LEU C C 13 178.440 0.060 . 1 . . . . . . . . 6868 1 1113 . 1 1 115 115 SER N N 15 114.803 0.50 . 1 . . . . . . . . 6868 1 1114 . 1 1 115 115 SER H H 1 7.696 0.030 . 1 . . . . . . . . 6868 1 1115 . 1 1 115 115 SER CA C 13 62.559 0.060 . 1 . . . . . . . . 6868 1 1116 . 1 1 115 115 SER HA H 1 5.030 0.030 . 1 . . . . . . . . 6868 1 1117 . 1 1 115 115 SER CB C 13 62.550 0.060 . 1 . . . . . . . . 6868 1 1118 . 1 1 115 115 SER HB2 H 1 4.325 0.030 . 1 . . . . . . . . 6868 1 1119 . 1 1 115 115 SER HB3 H 1 4.101 0.030 . 1 . . . . . . . . 6868 1 1120 . 1 1 115 115 SER C C 13 174.930 0.060 . 1 . . . . . . . . 6868 1 1121 . 1 1 116 116 GLN N N 15 120.491 0.50 . 1 . . . . . . . . 6868 1 1122 . 1 1 116 116 GLN H H 1 8.670 0.030 . 1 . . . . . . . . 6868 1 1123 . 1 1 116 116 GLN CA C 13 59.130 0.060 . 1 . . . . . . . . 6868 1 1124 . 1 1 116 116 GLN HA H 1 4.568 0.030 . 1 . . . . . . . . 6868 1 1125 . 1 1 116 116 GLN CB C 13 29.247 0.060 . 1 . . . . . . . . 6868 1 1126 . 1 1 116 116 GLN HB2 H 1 2.467 0.030 . 1 . . . . . . . . 6868 1 1127 . 1 1 116 116 GLN HB3 H 1 2.177 0.030 . 1 . . . . . . . . 6868 1 1128 . 1 1 116 116 GLN CG C 13 34.600 0.060 . 1 . . . . . . . . 6868 1 1129 . 1 1 116 116 GLN HG2 H 1 2.755 0.030 . 1 . . . . . . . . 6868 1 1130 . 1 1 116 116 GLN HG3 H 1 2.684 0.030 . 1 . . . . . . . . 6868 1 1131 . 1 1 116 116 GLN C C 13 181.046 0.060 . 1 . . . . . . . . 6868 1 1132 . 1 1 117 117 ILE N N 15 121.760 0.50 . 1 . . . . . . . . 6868 1 1133 . 1 1 117 117 ILE H H 1 7.605 0.030 . 1 . . . . . . . . 6868 1 1134 . 1 1 117 117 ILE CA C 13 65.498 0.060 . 1 . . . . . . . . 6868 1 1135 . 1 1 117 117 ILE HA H 1 3.850 0.030 . 1 . . . . . . . . 6868 1 1136 . 1 1 117 117 ILE CB C 13 38.065 0.060 . 1 . . . . . . . . 6868 1 1137 . 1 1 117 117 ILE HB H 1 2.093 0.030 . 1 . . . . . . . . 6868 1 1138 . 1 1 117 117 ILE CG1 C 13 29.247 0.060 . 1 . . . . . . . . 6868 1 1139 . 1 1 117 117 ILE HG13 H 1 1.237 0.030 . 1 . . . . . . . . 6868 1 1140 . 1 1 117 117 ILE CD1 C 13 14.060 0.060 . 1 . . . . . . . . 6868 1 1141 . 1 1 117 117 ILE HD11 H 1 0.895 0.030 . 1 . . . . . . . . 6868 1 1142 . 1 1 117 117 ILE HD12 H 1 0.895 0.030 . 1 . . . . . . . . 6868 1 1143 . 1 1 117 117 ILE HD13 H 1 0.895 0.030 . 1 . . . . . . . . 6868 1 1144 . 1 1 117 117 ILE CG2 C 13 17.021 0.060 . 1 . . . . . . . . 6868 1 1145 . 1 1 117 117 ILE HG21 H 1 0.912 0.030 . 1 . . . . . . . . 6868 1 1146 . 1 1 117 117 ILE HG22 H 1 0.912 0.030 . 1 . . . . . . . . 6868 1 1147 . 1 1 117 117 ILE HG23 H 1 0.912 0.030 . 1 . . . . . . . . 6868 1 1148 . 1 1 117 117 ILE C C 13 178.951 0.060 . 1 . . . . . . . . 6868 1 1149 . 1 1 118 118 ASN N N 15 116.288 0.50 . 1 . . . . . . . . 6868 1 1150 . 1 1 118 118 ASN H H 1 7.813 0.030 . 1 . . . . . . . . 6868 1 1151 . 1 1 118 118 ASN CA C 13 55.211 0.060 . 1 . . . . . . . . 6868 1 1152 . 1 1 118 118 ASN HA H 1 5.830 0.030 . 1 . . . . . . . . 6868 1 1153 . 1 1 118 118 ASN CB C 13 41.070 0.060 . 1 . . . . . . . . 6868 1 1154 . 1 1 118 118 ASN HB2 H 1 3.119 0.030 . 1 . . . . . . . . 6868 1 1155 . 1 1 118 118 ASN HB3 H 1 4.017 0.030 . 1 . . . . . . . . 6868 1 1156 . 1 1 118 118 ASN ND2 N 15 108.100 0.50 . 1 . . . . . . . . 6868 1 1157 . 1 1 118 118 ASN HD21 H 1 7.728 0.030 . 1 . . . . . . . . 6868 1 1158 . 1 1 118 118 ASN HD22 H 1 5.990 0.030 . 1 . . . . . . . . 6868 1 1159 . 1 1 118 118 ASN C C 13 172.970 0.060 . 1 . . . . . . . . 6868 1 1160 . 1 1 119 119 GLN N N 15 105.950 0.50 . 1 . . . . . . . . 6868 1 1161 . 1 1 119 119 GLN H H 1 7.419 0.030 . 1 . . . . . . . . 6868 1 1162 . 1 1 119 119 GLN CA C 13 58.150 0.060 . 1 . . . . . . . . 6868 1 1163 . 1 1 119 119 GLN HA H 1 4.130 0.030 . 1 . . . . . . . . 6868 1 1164 . 1 1 119 119 GLN CB C 13 25.340 0.060 . 1 . . . . . . . . 6868 1 1165 . 1 1 119 119 GLN HB2 H 1 2.842 0.030 . 1 . . . . . . . . 6868 1 1166 . 1 1 119 119 GLN HB3 H 1 2.385 0.030 . 1 . . . . . . . . 6868 1 1167 . 1 1 119 119 GLN CG C 13 35.207 0.060 . 1 . . . . . . . . 6868 1 1168 . 1 1 119 119 GLN HG2 H 1 2.401 0.030 . 1 . . . . . . . . 6868 1 1169 . 1 1 119 119 GLN HG3 H 1 2.586 0.030 . 1 . . . . . . . . 6868 1 1170 . 1 1 119 119 GLN NE2 N 15 111.348 0.50 . 1 . . . . . . . . 6868 1 1171 . 1 1 119 119 GLN HE21 H 1 7.273 0.030 . 1 . . . . . . . . 6868 1 1172 . 1 1 119 119 GLN HE22 H 1 7.240 0.030 . 1 . . . . . . . . 6868 1 1173 . 1 1 119 119 GLN C C 13 173.954 0.060 . 1 . . . . . . . . 6868 1 1174 . 1 1 120 120 ALA N N 15 120.888 0.50 . 1 . . . . . . . . 6868 1 1175 . 1 1 120 120 ALA H H 1 8.268 0.030 . 1 . . . . . . . . 6868 1 1176 . 1 1 120 120 ALA CA C 13 52.781 0.060 . 1 . . . . . . . . 6868 1 1177 . 1 1 120 120 ALA HA H 1 4.168 0.030 . 1 . . . . . . . . 6868 1 1178 . 1 1 120 120 ALA CB C 13 20.739 0.060 . 1 . . . . . . . . 6868 1 1179 . 1 1 120 120 ALA HB1 H 1 1.171 0.030 . 1 . . . . . . . . 6868 1 1180 . 1 1 120 120 ALA HB2 H 1 1.171 0.030 . 1 . . . . . . . . 6868 1 1181 . 1 1 120 120 ALA HB3 H 1 1.171 0.030 . 1 . . . . . . . . 6868 1 1182 . 1 1 120 120 ALA C C 13 176.462 0.060 . 1 . . . . . . . . 6868 1 1183 . 1 1 121 121 LYS N N 15 121.580 0.50 . 1 . . . . . . . . 6868 1 1184 . 1 1 121 121 LYS H H 1 7.499 0.030 . 1 . . . . . . . . 6868 1 1185 . 1 1 121 121 LYS CA C 13 55.700 0.060 . 1 . . . . . . . . 6868 1 1186 . 1 1 121 121 LYS HA H 1 4.230 0.030 . 1 . . . . . . . . 6868 1 1187 . 1 1 121 121 LYS CB C 13 34.048 0.060 . 1 . . . . . . . . 6868 1 1188 . 1 1 121 121 LYS HB2 H 1 1.230 0.030 . 1 . . . . . . . . 6868 1 1189 . 1 1 121 121 LYS HB3 H 1 1.184 0.030 . 1 . . . . . . . . 6868 1 1190 . 1 1 121 121 LYS CG C 13 25.910 0.060 . 1 . . . . . . . . 6868 1 1191 . 1 1 121 121 LYS HG2 H 1 1.804 0.030 . 1 . . . . . . . . 6868 1 1192 . 1 1 121 121 LYS HG3 H 1 1.741 0.030 . 1 . . . . . . . . 6868 1 1193 . 1 1 121 121 LYS CD C 13 31.206 0.060 . 1 . . . . . . . . 6868 1 1194 . 1 1 121 121 LYS HD2 H 1 1.815 0.030 . 1 . . . . . . . . 6868 1 1195 . 1 1 121 121 LYS HD3 H 1 1.952 0.030 . 1 . . . . . . . . 6868 1 1196 . 1 1 121 121 LYS CE C 13 41.984 0.060 . 1 . . . . . . . . 6868 1 1197 . 1 1 121 121 LYS HE2 H 1 3.250 0.030 . 1 . . . . . . . . 6868 1 1198 . 1 1 121 121 LYS HE3 H 1 2.880 0.030 . 1 . . . . . . . . 6868 1 1199 . 1 1 121 121 LYS C C 13 175.354 0.060 . 1 . . . . . . . . 6868 1 1200 . 1 1 122 122 LEU N N 15 129.250 0.50 . 1 . . . . . . . . 6868 1 1201 . 1 1 122 122 LEU H H 1 8.421 0.030 . 1 . . . . . . . . 6868 1 1202 . 1 1 122 122 LEU CA C 13 54.200 0.060 . 1 . . . . . . . . 6868 1 1203 . 1 1 122 122 LEU HA H 1 4.560 0.030 . 1 . . . . . . . . 6868 1 1204 . 1 1 122 122 LEU CB C 13 41.980 0.060 . 1 . . . . . . . . 6868 1 1205 . 1 1 122 122 LEU HB2 H 1 1.641 0.030 . 1 . . . . . . . . 6868 1 1206 . 1 1 122 122 LEU HB3 H 1 1.683 0.030 . 1 . . . . . . . . 6868 1 1207 . 1 1 122 122 LEU CG C 13 26.308 0.060 . 1 . . . . . . . . 6868 1 1208 . 1 1 122 122 LEU HG H 1 1.883 0.030 . 1 . . . . . . . . 6868 1 1209 . 1 1 122 122 LEU CD1 C 13 24.838 0.060 . 1 . . . . . . . . 6868 1 1210 . 1 1 122 122 LEU HD11 H 1 0.916 0.030 . 1 . . . . . . . . 6868 1 1211 . 1 1 122 122 LEU HD12 H 1 0.916 0.030 . 1 . . . . . . . . 6868 1 1212 . 1 1 122 122 LEU HD13 H 1 0.916 0.030 . 1 . . . . . . . . 6868 1 1213 . 1 1 122 122 LEU CD2 C 13 22.878 0.060 . 1 . . . . . . . . 6868 1 1214 . 1 1 122 122 LEU HD21 H 1 0.854 0.030 . 1 . . . . . . . . 6868 1 1215 . 1 1 122 122 LEU HD22 H 1 0.854 0.030 . 1 . . . . . . . . 6868 1 1216 . 1 1 122 122 LEU HD23 H 1 0.854 0.030 . 1 . . . . . . . . 6868 1 1217 . 1 1 122 122 LEU C C 13 174.973 0.060 . 1 . . . . . . . . 6868 1 1218 . 1 1 123 123 ALA N N 15 121.148 0.50 . 1 . . . . . . . . 6868 1 1219 . 1 1 123 123 ALA H H 1 7.826 0.030 . 1 . . . . . . . . 6868 1 1220 . 1 1 123 123 ALA CA C 13 52.270 0.060 . 1 . . . . . . . . 6868 1 1221 . 1 1 123 123 ALA HA H 1 3.507 0.030 . 1 . . . . . . . . 6868 1 1222 . 1 1 123 123 ALA CB C 13 21.670 0.060 . 1 . . . . . . . . 6868 1 1223 . 1 1 123 123 ALA HB1 H 1 1.164 0.030 . 1 . . . . . . . . 6868 1 1224 . 1 1 123 123 ALA HB2 H 1 1.164 0.030 . 1 . . . . . . . . 6868 1 1225 . 1 1 123 123 ALA HB3 H 1 1.164 0.030 . 1 . . . . . . . . 6868 1 stop_ save_