data_6843 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6843 _Entry.Title ; Solution structure of the NOD1 Caspase Activating and Recruitment Domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-10-03 _Entry.Accession_date 2005-10-03 _Entry.Last_release_date . _Entry.Original_release_date . _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 F. Manon . . . 6843 2 A. Favier . . . 6843 3 J. Simorre . P. . 6843 4 S. Cusack . . . 6843 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6843 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 419 6843 '15N chemical shifts' 97 6843 '1H chemical shifts' 654 6843 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2006-11-06 . original author 'original release' 6843 1 . . 2007-11-14 . update BMRB 'complete entry citation' 6843 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6843 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17054981 _Citation.Full_citation . _Citation.Title ; Solution Structure of NOD1 CARD and Mutational Analysis of its Interaction with the CARD of Downstream Kinase RICK ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 365 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 160 _Citation.Page_last 174 _Citation.Year 2007 _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 F. Manon . . . 6843 1 2 A. Favier . . . 6843 1 3 G. Nunez . . . 6843 1 4 J. Simorre . P. . 6843 1 5 S. Cusack . . . 6843 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CARD4 6843 1 'Caspase recruitment domain' 6843 1 'greek key' 6843 1 inflammation 6843 1 NF-kB 6843 1 'six-helix bundle' 6843 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CARD4 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CARD4 _Assembly.Entry_ID 6843 _Assembly.ID 1 _Assembly.Name 'Caspase recruitment domain protein 4' _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 'all free' _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 monomer 6843 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 'Caspase recruitment domain protein 4' 1 $NOD1_CARD . . . native . . . . . 6843 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 2B1W . . . . . . 6843 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CARD4 abbreviation 6843 1 'Caspase recruitment domain protein 4' system 6843 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NOD1_CARD _Entity.Sf_category entity _Entity.Sf_framecode NOD1_CARD _Entity.Entry_ID 6843 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Caspase recruitment domain protein 4' _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 ; GAMESHPHIQLLKSNRELLV THIRNTQCLVDNLLKNDYFS AEDAEIVCACPTQPDKVRKI LDLVQSKGEEVSEFFLYLLQ QLADAYVDLRPWLLEIGFSP SLLTQSKVVVNTDPVSRYTQ QLRHHLG ; _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 127 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14502 _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 2B1W . "Solution Structure Of The Nod1 Caspase Activating And Recruitment Domain" . . . . . 100.00 127 100.00 100.00 1.19e-87 . . . . 6843 1 2 no PDB 2DBD . "Solution Structure Of The Card Domain In Human Caspase Recruitment Domain Protein 4 (Nod1 Protein)" . . . . . 74.80 107 98.95 98.95 5.83e-62 . . . . 6843 1 3 no PDB 2NSN . "Crystal Structure Of Caspace Activation And Recruitment Domain (Card) Of Nod1" . . . . . 74.02 95 98.94 98.94 1.28e-60 . . . . 6843 1 4 no PDB 2NZ7 . "Crystal Structure Analysis Of Caspase-Recruitment Domain (Card) Of Nod1" . . . . . 72.44 98 100.00 100.00 1.47e-59 . . . . 6843 1 5 no PDB 4E9M . "Nod1 Card Domain With Three Disulfide-clinched, Domain-swapped Dimers In The Asymmetric Unit" . . . . . 97.64 144 100.00 100.00 1.42e-84 . . . . 6843 1 6 no PDB 4JQW . "Crystal Structure Of A Complex Of Nod1 Card And Ubiquitin" . . . . . 74.02 102 97.87 97.87 4.73e-59 . . . . 6843 1 7 no DBJ BAG51242 . "unnamed protein product [Homo sapiens]" . . . . . 97.64 779 100.00 100.00 1.03e-77 . . . . 6843 1 8 no DBJ BAG62105 . "unnamed protein product [Homo sapiens]" . . . . . 97.64 249 100.00 100.00 5.69e-84 . . . . 6843 1 9 no GB AAD28350 . "Nod1 [Homo sapiens]" . . . . . 97.64 953 100.00 100.00 2.86e-77 . . . . 6843 1 10 no GB AAD29125 . "CARD4 [Homo sapiens]" . . . . . 97.64 953 100.00 100.00 2.86e-77 . . . . 6843 1 11 no GB AAD43922 . "NOD1 protein [Homo sapiens]" . . . . . 97.64 953 100.00 100.00 2.86e-77 . . . . 6843 1 12 no GB AAH40339 . "NOD1 protein [Homo sapiens]" . . . . . 97.64 953 100.00 100.00 2.86e-77 . . . . 6843 1 13 no GB AAS46897 . "unknown [Homo sapiens]" . . . . . 97.64 953 100.00 100.00 2.86e-77 . . . . 6843 1 14 no REF NP_006083 . "nucleotide-binding oligomerization domain-containing protein 1 [Homo sapiens]" . . . . . 97.64 953 100.00 100.00 2.86e-77 . . . . 6843 1 15 no REF XP_001165528 . "PREDICTED: nucleotide-binding oligomerization domain-containing protein 1 isoform X3 [Pan troglodytes]" . . . . . 97.64 953 100.00 100.00 2.64e-77 . . . . 6843 1 16 no REF XP_002818131 . "PREDICTED: nucleotide-binding oligomerization domain-containing protein 1 isoform X1 [Pongo abelii]" . . . . . 97.64 953 100.00 100.00 2.32e-77 . . . . 6843 1 17 no REF XP_003270528 . "PREDICTED: nucleotide-binding oligomerization domain-containing protein 1 [Nomascus leucogenys]" . . . . . 97.64 953 99.19 100.00 7.13e-77 . . . . 6843 1 18 no REF XP_003833425 . "PREDICTED: nucleotide-binding oligomerization domain-containing protein 1 isoform X2 [Pan paniscus]" . . . . . 97.64 953 100.00 100.00 2.75e-77 . . . . 6843 1 19 no SP Q9Y239 . "RecName: Full=Nucleotide-binding oligomerization domain-containing protein 1; AltName: Full=Caspase recruitment domain-containi" . . . . . 97.64 953 100.00 100.00 2.86e-77 . . . . 6843 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CARD4 abbreviation 6843 1 'Caspase recruitment domain protein 4' common 6843 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 12 GLY . 6843 1 2 13 ALA . 6843 1 3 14 MET . 6843 1 4 15 GLU . 6843 1 5 16 SER . 6843 1 6 17 HIS . 6843 1 7 18 PRO . 6843 1 8 19 HIS . 6843 1 9 20 ILE . 6843 1 10 21 GLN . 6843 1 11 22 LEU . 6843 1 12 23 LEU . 6843 1 13 24 LYS . 6843 1 14 25 SER . 6843 1 15 26 ASN . 6843 1 16 27 ARG . 6843 1 17 28 GLU . 6843 1 18 29 LEU . 6843 1 19 30 LEU . 6843 1 20 31 VAL . 6843 1 21 32 THR . 6843 1 22 33 HIS . 6843 1 23 34 ILE . 6843 1 24 35 ARG . 6843 1 25 36 ASN . 6843 1 26 37 THR . 6843 1 27 38 GLN . 6843 1 28 39 CYS . 6843 1 29 40 LEU . 6843 1 30 41 VAL . 6843 1 31 42 ASP . 6843 1 32 43 ASN . 6843 1 33 44 LEU . 6843 1 34 45 LEU . 6843 1 35 46 LYS . 6843 1 36 47 ASN . 6843 1 37 48 ASP . 6843 1 38 49 TYR . 6843 1 39 50 PHE . 6843 1 40 51 SER . 6843 1 41 52 ALA . 6843 1 42 53 GLU . 6843 1 43 54 ASP . 6843 1 44 55 ALA . 6843 1 45 56 GLU . 6843 1 46 57 ILE . 6843 1 47 58 VAL . 6843 1 48 59 CYS . 6843 1 49 60 ALA . 6843 1 50 61 CYS . 6843 1 51 62 PRO . 6843 1 52 63 THR . 6843 1 53 64 GLN . 6843 1 54 65 PRO . 6843 1 55 66 ASP . 6843 1 56 67 LYS . 6843 1 57 68 VAL . 6843 1 58 69 ARG . 6843 1 59 70 LYS . 6843 1 60 71 ILE . 6843 1 61 72 LEU . 6843 1 62 73 ASP . 6843 1 63 74 LEU . 6843 1 64 75 VAL . 6843 1 65 76 GLN . 6843 1 66 77 SER . 6843 1 67 78 LYS . 6843 1 68 79 GLY . 6843 1 69 80 GLU . 6843 1 70 81 GLU . 6843 1 71 82 VAL . 6843 1 72 83 SER . 6843 1 73 84 GLU . 6843 1 74 85 PHE . 6843 1 75 86 PHE . 6843 1 76 87 LEU . 6843 1 77 88 TYR . 6843 1 78 89 LEU . 6843 1 79 90 LEU . 6843 1 80 91 GLN . 6843 1 81 92 GLN . 6843 1 82 93 LEU . 6843 1 83 94 ALA . 6843 1 84 95 ASP . 6843 1 85 96 ALA . 6843 1 86 97 TYR . 6843 1 87 98 VAL . 6843 1 88 99 ASP . 6843 1 89 100 LEU . 6843 1 90 101 ARG . 6843 1 91 102 PRO . 6843 1 92 103 TRP . 6843 1 93 104 LEU . 6843 1 94 105 LEU . 6843 1 95 106 GLU . 6843 1 96 107 ILE . 6843 1 97 108 GLY . 6843 1 98 109 PHE . 6843 1 99 110 SER . 6843 1 100 111 PRO . 6843 1 101 112 SER . 6843 1 102 113 LEU . 6843 1 103 114 LEU . 6843 1 104 115 THR . 6843 1 105 116 GLN . 6843 1 106 117 SER . 6843 1 107 118 LYS . 6843 1 108 119 VAL . 6843 1 109 120 VAL . 6843 1 110 121 VAL . 6843 1 111 122 ASN . 6843 1 112 123 THR . 6843 1 113 124 ASP . 6843 1 114 125 PRO . 6843 1 115 126 VAL . 6843 1 116 127 SER . 6843 1 117 128 ARG . 6843 1 118 129 TYR . 6843 1 119 130 THR . 6843 1 120 131 GLN . 6843 1 121 132 GLN . 6843 1 122 133 LEU . 6843 1 123 134 ARG . 6843 1 124 135 HIS . 6843 1 125 136 HIS . 6843 1 126 137 LEU . 6843 1 127 138 GLY . 6843 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 6843 1 . ALA 2 2 6843 1 . MET 3 3 6843 1 . GLU 4 4 6843 1 . SER 5 5 6843 1 . HIS 6 6 6843 1 . PRO 7 7 6843 1 . HIS 8 8 6843 1 . ILE 9 9 6843 1 . GLN 10 10 6843 1 . LEU 11 11 6843 1 . LEU 12 12 6843 1 . LYS 13 13 6843 1 . SER 14 14 6843 1 . ASN 15 15 6843 1 . ARG 16 16 6843 1 . GLU 17 17 6843 1 . LEU 18 18 6843 1 . LEU 19 19 6843 1 . VAL 20 20 6843 1 . THR 21 21 6843 1 . HIS 22 22 6843 1 . ILE 23 23 6843 1 . ARG 24 24 6843 1 . ASN 25 25 6843 1 . THR 26 26 6843 1 . GLN 27 27 6843 1 . CYS 28 28 6843 1 . LEU 29 29 6843 1 . VAL 30 30 6843 1 . ASP 31 31 6843 1 . ASN 32 32 6843 1 . LEU 33 33 6843 1 . LEU 34 34 6843 1 . LYS 35 35 6843 1 . ASN 36 36 6843 1 . ASP 37 37 6843 1 . TYR 38 38 6843 1 . PHE 39 39 6843 1 . SER 40 40 6843 1 . ALA 41 41 6843 1 . GLU 42 42 6843 1 . ASP 43 43 6843 1 . ALA 44 44 6843 1 . GLU 45 45 6843 1 . ILE 46 46 6843 1 . VAL 47 47 6843 1 . CYS 48 48 6843 1 . ALA 49 49 6843 1 . CYS 50 50 6843 1 . PRO 51 51 6843 1 . THR 52 52 6843 1 . GLN 53 53 6843 1 . PRO 54 54 6843 1 . ASP 55 55 6843 1 . LYS 56 56 6843 1 . VAL 57 57 6843 1 . ARG 58 58 6843 1 . LYS 59 59 6843 1 . ILE 60 60 6843 1 . LEU 61 61 6843 1 . ASP 62 62 6843 1 . LEU 63 63 6843 1 . VAL 64 64 6843 1 . GLN 65 65 6843 1 . SER 66 66 6843 1 . LYS 67 67 6843 1 . GLY 68 68 6843 1 . GLU 69 69 6843 1 . GLU 70 70 6843 1 . VAL 71 71 6843 1 . SER 72 72 6843 1 . GLU 73 73 6843 1 . PHE 74 74 6843 1 . PHE 75 75 6843 1 . LEU 76 76 6843 1 . TYR 77 77 6843 1 . LEU 78 78 6843 1 . LEU 79 79 6843 1 . GLN 80 80 6843 1 . GLN 81 81 6843 1 . LEU 82 82 6843 1 . ALA 83 83 6843 1 . ASP 84 84 6843 1 . ALA 85 85 6843 1 . TYR 86 86 6843 1 . VAL 87 87 6843 1 . ASP 88 88 6843 1 . LEU 89 89 6843 1 . ARG 90 90 6843 1 . PRO 91 91 6843 1 . TRP 92 92 6843 1 . LEU 93 93 6843 1 . LEU 94 94 6843 1 . GLU 95 95 6843 1 . ILE 96 96 6843 1 . GLY 97 97 6843 1 . PHE 98 98 6843 1 . SER 99 99 6843 1 . PRO 100 100 6843 1 . SER 101 101 6843 1 . LEU 102 102 6843 1 . LEU 103 103 6843 1 . THR 104 104 6843 1 . GLN 105 105 6843 1 . SER 106 106 6843 1 . LYS 107 107 6843 1 . VAL 108 108 6843 1 . VAL 109 109 6843 1 . VAL 110 110 6843 1 . ASN 111 111 6843 1 . THR 112 112 6843 1 . ASP 113 113 6843 1 . PRO 114 114 6843 1 . VAL 115 115 6843 1 . SER 116 116 6843 1 . ARG 117 117 6843 1 . TYR 118 118 6843 1 . THR 119 119 6843 1 . GLN 120 120 6843 1 . GLN 121 121 6843 1 . LEU 122 122 6843 1 . ARG 123 123 6843 1 . HIS 124 124 6843 1 . HIS 125 125 6843 1 . LEU 126 126 6843 1 . GLY 127 127 6843 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 6843 _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 $NOD1_CARD . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . cytoplasm . . . . . . . . 6843 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 6843 _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 $NOD1_CARD . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 DE3 . . . . . . . . . . . plasmid . . pET-M11 . . . . . . 6843 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6843 _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 'Caspase recruitment domain protein 4' '[U-95% 13C; U-90% 15N]' . . 1 $NOD1_CARD . . 1.4 1.2 1.6 mM . . . . 6843 1 2 'phosphate buffer' . . . . . . . 25 . . mM . . . . 6843 1 3 NaCl . . . . . . . 100 . . mM . . . . 6843 1 4 DTT . . . . . . . 5 . . mM . . . . 6843 1 5 H2O . . . . . . . 95 . . % . . . . 6843 1 6 D2O . . . . . . . 5 . . % . . . . 6843 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6843 _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 'Caspase recruitment domain protein 4' '[U-90% 15N]' . . 1 $NOD1_CARD . . 1.4 . . mM . . . . 6843 2 2 'phosphate buffer' . . . . . . . 25 . . mM . . . . 6843 2 3 NaCl . . . . . . . 100 . . mM . . . . 6843 2 4 DTT . . . . . . . 5 . . mM . . . . 6843 2 5 H2O . . . . . . . 95 . . % . . . . 6843 2 6 D2O . . . . . . . 5 . . % . . . . 6843 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 6843 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 6843 1 pH 7 0.1 pH 6843 1 pressure 1 . atm 6843 1 temperature 303 0.1 K 6843 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6843 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.3 _Software.Details 'F.Delaglio, S.Grzesiek, G.W.Vuister, G.Zhu, J.Pfeifer, A.Bax.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6843 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 6843 _Software.ID 2 _Software.Name VNMR _Software.Version 6.1C _Software.Details 'B.A.Johnson, R.A.Blevins' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6843 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6843 _Software.ID 3 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6843 3 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 6843 _Software.ID 4 _Software.Name ARIA _Software.Version 2.0 _Software.Details 'M.Habeck, W.Rieping, J.P.Linge, M.Nilges' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6843 4 'structure solution' 6843 4 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 6843 _Software.ID 5 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details F.Delaglio loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6843 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 6843 _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 6843 _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 . . . 6843 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 6843 _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 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6843 1 2 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6843 1 3 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6843 1 4 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6843 1 5 HN(CA)CO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6843 1 6 'H(C)CH-TOCSY3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6843 1 7 '3D_15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6843 1 8 '3D methyl selected NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6843 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 6843 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCO _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 6843 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCA _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 6843 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCACB _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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6843 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name CBCA(CO)NH _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_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6843 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HN(CA)CO _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_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6843 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 'H(C)CH-TOCSY3D 13C-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_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6843 _NMR_spec_expt.ID 7 _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_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6843 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D methyl selected NOESY-HSQC' _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 6843 _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 0.251449530 . . . . . . . . . 6843 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6843 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6843 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 6843 _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 . 6843 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY C C 13 175.98 0.15 . 1 . . . . 12 . . . 6843 1 2 . 1 1 2 2 ALA H H 1 7.90 0.02 . 1 . . . . 13 . . . 6843 1 3 . 1 1 2 2 ALA HA H 1 4.36 0.02 . 1 . . . . 13 . . . 6843 1 4 . 1 1 2 2 ALA HB1 H 1 1.42 0.02 . 1 . . . . 13 . . . 6843 1 5 . 1 1 2 2 ALA HB2 H 1 1.42 0.02 . 1 . . . . 13 . . . 6843 1 6 . 1 1 2 2 ALA HB3 H 1 1.42 0.02 . 1 . . . . 13 . . . 6843 1 7 . 1 1 2 2 ALA C C 13 177.91 0.15 . 1 . . . . 13 . . . 6843 1 8 . 1 1 2 2 ALA CA C 13 52.50 0.15 . 1 . . . . 13 . . . 6843 1 9 . 1 1 2 2 ALA CB C 13 19.29 0.15 . 1 . . . . 13 . . . 6843 1 10 . 1 1 2 2 ALA N N 15 120.69 0.15 . 1 . . . . 13 . . . 6843 1 11 . 1 1 3 3 MET H H 1 8.51 0.02 . 1 . . . . 14 . . . 6843 1 12 . 1 1 3 3 MET HA H 1 4.45 0.02 . 1 . . . . 14 . . . 6843 1 13 . 1 1 3 3 MET HB2 H 1 2.71 0.02 . 2 . . . . 14 . . . 6843 1 14 . 1 1 3 3 MET HB3 H 1 2.62 0.02 . 2 . . . . 14 . . . 6843 1 15 . 1 1 3 3 MET HG2 H 1 2.06 0.02 . 2 . . . . 14 . . . 6843 1 16 . 1 1 3 3 MET HG3 H 1 2.00 0.02 . 2 . . . . 14 . . . 6843 1 17 . 1 1 3 3 MET C C 13 176.24 0.15 . 1 . . . . 14 . . . 6843 1 18 . 1 1 3 3 MET CA C 13 55.49 0.15 . 1 . . . . 14 . . . 6843 1 19 . 1 1 3 3 MET CB C 13 32.54 0.15 . 1 . . . . 14 . . . 6843 1 20 . 1 1 3 3 MET CG C 13 32.05 0.15 . 1 . . . . 14 . . . 6843 1 21 . 1 1 3 3 MET N N 15 119.28 0.15 . 1 . . . . 14 . . . 6843 1 22 . 1 1 4 4 GLU H H 1 8.35 0.02 . 1 . . . . 15 . . . 6843 1 23 . 1 1 4 4 GLU HA H 1 4.27 0.02 . 1 . . . . 15 . . . 6843 1 24 . 1 1 4 4 GLU HB2 H 1 1.93 0.02 . 1 . . . . 15 . . . 6843 1 25 . 1 1 4 4 GLU HB3 H 1 1.93 0.02 . 1 . . . . 15 . . . 6843 1 26 . 1 1 4 4 GLU HG2 H 1 2.23 0.02 . 2 . . . . 15 . . . 6843 1 27 . 1 1 4 4 GLU HG3 H 1 2.17 0.02 . 2 . . . . 15 . . . 6843 1 28 . 1 1 4 4 GLU C C 13 176.13 0.15 . 1 . . . . 15 . . . 6843 1 29 . 1 1 4 4 GLU CA C 13 56.32 0.15 . 1 . . . . 15 . . . 6843 1 30 . 1 1 4 4 GLU CB C 13 29.55 0.15 . 1 . . . . 15 . . . 6843 1 31 . 1 1 4 4 GLU CG C 13 36.28 0.15 . 1 . . . . 15 . . . 6843 1 32 . 1 1 4 4 GLU N N 15 121.78 0.15 . 1 . . . . 15 . . . 6843 1 33 . 1 1 5 5 SER H H 1 8.20 0.02 . 1 . . . . 16 . . . 6843 1 34 . 1 1 5 5 SER HA H 1 4.36 0.02 . 1 . . . . 16 . . . 6843 1 35 . 1 1 5 5 SER HB2 H 1 3.73 0.02 . 1 . . . . 16 . . . 6843 1 36 . 1 1 5 5 SER HB3 H 1 3.73 0.02 . 1 . . . . 16 . . . 6843 1 37 . 1 1 5 5 SER C C 13 173.72 0.15 . 1 . . . . 16 . . . 6843 1 38 . 1 1 5 5 SER CA C 13 58.20 0.15 . 1 . . . . 16 . . . 6843 1 39 . 1 1 5 5 SER CB C 13 63.58 0.15 . 1 . . . . 16 . . . 6843 1 40 . 1 1 5 5 SER N N 15 116.94 0.15 . 1 . . . . 16 . . . 6843 1 41 . 1 1 6 6 HIS H H 1 8.51 0.02 . 1 . . . . 17 . . . 6843 1 42 . 1 1 6 6 HIS HA H 1 4.73 0.02 . 1 . . . . 17 . . . 6843 1 43 . 1 1 6 6 HIS HB2 H 1 2.81 0.02 . 1 . . . . 17 . . . 6843 1 44 . 1 1 6 6 HIS HB3 H 1 2.81 0.02 . 1 . . . . 17 . . . 6843 1 45 . 1 1 6 6 HIS CA C 13 53.56 0.15 . 1 . . . . 17 . . . 6843 1 46 . 1 1 6 6 HIS CB C 13 29.93 0.15 . 1 . . . . 17 . . . 6843 1 47 . 1 1 6 6 HIS N N 15 120.84 0.15 . 1 . . . . 17 . . . 6843 1 48 . 1 1 7 7 PRO HA H 1 4.24 0.02 . 1 . . . . 18 . . . 6843 1 49 . 1 1 7 7 PRO HB2 H 1 2.19 0.02 . 2 . . . . 18 . . . 6843 1 50 . 1 1 7 7 PRO HB3 H 1 1.65 0.02 . 2 . . . . 18 . . . 6843 1 51 . 1 1 7 7 PRO HG2 H 1 1.95 0.02 . 2 . . . . 18 . . . 6843 1 52 . 1 1 7 7 PRO HG3 H 1 1.81 0.02 . 2 . . . . 18 . . . 6843 1 53 . 1 1 7 7 PRO HD2 H 1 3.73 0.02 . 2 . . . . 18 . . . 6843 1 54 . 1 1 7 7 PRO HD3 H 1 3.48 0.02 . 2 . . . . 18 . . . 6843 1 55 . 1 1 7 7 PRO C C 13 179.62 0.15 . 1 . . . . 18 . . . 6843 1 56 . 1 1 7 7 PRO CA C 13 64.86 0.15 . 1 . . . . 18 . . . 6843 1 57 . 1 1 7 7 PRO CB C 13 32.02 0.15 . 1 . . . . 18 . . . 6843 1 58 . 1 1 7 7 PRO CG C 13 27.16 0.15 . 1 . . . . 18 . . . 6843 1 59 . 1 1 7 7 PRO CD C 13 50.70 0.15 . 1 . . . . 18 . . . 6843 1 60 . 1 1 8 8 HIS H H 1 10.75 0.02 . 1 . . . . 19 . . . 6843 1 61 . 1 1 8 8 HIS HA H 1 4.27 0.02 . 1 . . . . 19 . . . 6843 1 62 . 1 1 8 8 HIS HB2 H 1 3.24 0.02 . 2 . . . . 19 . . . 6843 1 63 . 1 1 8 8 HIS HB3 H 1 2.83 0.02 . 2 . . . . 19 . . . 6843 1 64 . 1 1 8 8 HIS HD2 H 1 7.00 0.02 . 3 . . . . 19 . . . 6843 1 65 . 1 1 8 8 HIS C C 13 177.61 0.15 . 1 . . . . 19 . . . 6843 1 66 . 1 1 8 8 HIS CA C 13 62.29 0.15 . 1 . . . . 19 . . . 6843 1 67 . 1 1 8 8 HIS CB C 13 27.30 0.15 . 1 . . . . 19 . . . 6843 1 68 . 1 1 8 8 HIS CD2 C 13 121.93 0.15 . 1 . . . . 19 . . . 6843 1 69 . 1 1 8 8 HIS N N 15 122.19 0.15 . 1 . . . . 19 . . . 6843 1 70 . 1 1 9 9 ILE H H 1 8.77 0.02 . 1 . . . . 20 . . . 6843 1 71 . 1 1 9 9 ILE HA H 1 3.67 0.02 . 1 . . . . 20 . . . 6843 1 72 . 1 1 9 9 ILE HB H 1 2.04 0.02 . 1 . . . . 20 . . . 6843 1 73 . 1 1 9 9 ILE HG12 H 1 0.94 0.02 . 1 . . . . 20 . . . 6843 1 74 . 1 1 9 9 ILE HG13 H 1 0.94 0.02 . 1 . . . . 20 . . . 6843 1 75 . 1 1 9 9 ILE HG21 H 1 0.73 0.02 . 1 . . . . 20 . . . 6843 1 76 . 1 1 9 9 ILE HG22 H 1 0.73 0.02 . 1 . . . . 20 . . . 6843 1 77 . 1 1 9 9 ILE HG23 H 1 0.73 0.02 . 1 . . . . 20 . . . 6843 1 78 . 1 1 9 9 ILE HD11 H 1 0.91 0.02 . 1 . . . . 20 . . . 6843 1 79 . 1 1 9 9 ILE HD12 H 1 0.91 0.02 . 1 . . . . 20 . . . 6843 1 80 . 1 1 9 9 ILE HD13 H 1 0.91 0.02 . 1 . . . . 20 . . . 6843 1 81 . 1 1 9 9 ILE C C 13 178.57 0.15 . 1 . . . . 20 . . . 6843 1 82 . 1 1 9 9 ILE CA C 13 66.02 0.15 . 1 . . . . 20 . . . 6843 1 83 . 1 1 9 9 ILE CB C 13 37.98 0.15 . 1 . . . . 20 . . . 6843 1 84 . 1 1 9 9 ILE CG1 C 13 28.75 0.15 . 2 . . . . 20 . . . 6843 1 85 . 1 1 9 9 ILE CG2 C 13 17.70 0.15 . 1 . . . . 20 . . . 6843 1 86 . 1 1 9 9 ILE CD1 C 13 13.93 0.15 . 1 . . . . 20 . . . 6843 1 87 . 1 1 9 9 ILE N N 15 122.00 0.15 . 1 . . . . 20 . . . 6843 1 88 . 1 1 10 10 GLN H H 1 7.96 0.02 . 1 . . . . 21 . . . 6843 1 89 . 1 1 10 10 GLN HA H 1 4.05 0.02 . 1 . . . . 21 . . . 6843 1 90 . 1 1 10 10 GLN HB2 H 1 2.15 0.02 . 1 . . . . 21 . . . 6843 1 91 . 1 1 10 10 GLN HB3 H 1 2.15 0.02 . 1 . . . . 21 . . . 6843 1 92 . 1 1 10 10 GLN HG2 H 1 2.49 0.02 . 2 . . . . 21 . . . 6843 1 93 . 1 1 10 10 GLN HG3 H 1 2.45 0.02 . 2 . . . . 21 . . . 6843 1 94 . 1 1 10 10 GLN HE21 H 1 7.55 0.02 . 2 . . . . 21 . . . 6843 1 95 . 1 1 10 10 GLN HE22 H 1 6.92 0.02 . 2 . . . . 21 . . . 6843 1 96 . 1 1 10 10 GLN C C 13 178.91 0.15 . 1 . . . . 21 . . . 6843 1 97 . 1 1 10 10 GLN CA C 13 58.39 0.15 . 1 . . . . 21 . . . 6843 1 98 . 1 1 10 10 GLN CB C 13 27.89 0.15 . 1 . . . . 21 . . . 6843 1 99 . 1 1 10 10 GLN CG C 13 33.70 0.15 . 1 . . . . 21 . . . 6843 1 100 . 1 1 10 10 GLN N N 15 116.53 0.15 . 1 . . . . 21 . . . 6843 1 101 . 1 1 10 10 GLN NE2 N 15 111.31 0.15 . 1 . . . . 21 . . . 6843 1 102 . 1 1 11 11 LEU H H 1 8.03 0.02 . 1 . . . . 22 . . . 6843 1 103 . 1 1 11 11 LEU HA H 1 4.12 0.02 . 1 . . . . 22 . . . 6843 1 104 . 1 1 11 11 LEU HB2 H 1 2.11 0.02 . 2 . . . . 22 . . . 6843 1 105 . 1 1 11 11 LEU HB3 H 1 1.56 0.02 . 2 . . . . 22 . . . 6843 1 106 . 1 1 11 11 LEU HG H 1 1.53 0.02 . 1 . . . . 22 . . . 6843 1 107 . 1 1 11 11 LEU HD11 H 1 0.88 0.02 . 2 . . . . 22 . . . 6843 1 108 . 1 1 11 11 LEU HD12 H 1 0.88 0.02 . 2 . . . . 22 . . . 6843 1 109 . 1 1 11 11 LEU HD13 H 1 0.88 0.02 . 2 . . . . 22 . . . 6843 1 110 . 1 1 11 11 LEU HD21 H 1 0.76 0.02 . 2 . . . . 22 . . . 6843 1 111 . 1 1 11 11 LEU HD22 H 1 0.76 0.02 . 2 . . . . 22 . . . 6843 1 112 . 1 1 11 11 LEU HD23 H 1 0.76 0.02 . 2 . . . . 22 . . . 6843 1 113 . 1 1 11 11 LEU C C 13 180.06 0.15 . 1 . . . . 22 . . . 6843 1 114 . 1 1 11 11 LEU CA C 13 58.13 0.15 . 1 . . . . 22 . . . 6843 1 115 . 1 1 11 11 LEU CB C 13 43.07 0.15 . 1 . . . . 22 . . . 6843 1 116 . 1 1 11 11 LEU CG C 13 24.19 0.15 . 1 . . . . 22 . . . 6843 1 117 . 1 1 11 11 LEU CD1 C 13 25.57 0.15 . 1 . . . . 22 . . . 6843 1 118 . 1 1 11 11 LEU CD2 C 13 18.97 0.15 . 1 . . . . 22 . . . 6843 1 119 . 1 1 11 11 LEU N N 15 121.10 0.15 . 1 . . . . 22 . . . 6843 1 120 . 1 1 12 12 LEU H H 1 7.76 0.02 . 1 . . . . 23 . . . 6843 1 121 . 1 1 12 12 LEU HA H 1 4.02 0.02 . 1 . . . . 23 . . . 6843 1 122 . 1 1 12 12 LEU HB2 H 1 2.07 0.02 . 2 . . . . 23 . . . 6843 1 123 . 1 1 12 12 LEU HB3 H 1 1.44 0.02 . 2 . . . . 23 . . . 6843 1 124 . 1 1 12 12 LEU HG H 1 2.10 0.02 . 1 . . . . 23 . . . 6843 1 125 . 1 1 12 12 LEU HD11 H 1 0.93 0.02 . 2 . . . . 23 . . . 6843 1 126 . 1 1 12 12 LEU HD12 H 1 0.93 0.02 . 2 . . . . 23 . . . 6843 1 127 . 1 1 12 12 LEU HD13 H 1 0.93 0.02 . 2 . . . . 23 . . . 6843 1 128 . 1 1 12 12 LEU HD21 H 1 0.91 0.02 . 2 . . . . 23 . . . 6843 1 129 . 1 1 12 12 LEU HD22 H 1 0.91 0.02 . 2 . . . . 23 . . . 6843 1 130 . 1 1 12 12 LEU HD23 H 1 0.91 0.02 . 2 . . . . 23 . . . 6843 1 131 . 1 1 12 12 LEU C C 13 179.41 0.15 . 1 . . . . 23 . . . 6843 1 132 . 1 1 12 12 LEU CA C 13 58.01 0.15 . 1 . . . . 23 . . . 6843 1 133 . 1 1 12 12 LEU CB C 13 41.14 0.15 . 1 . . . . 23 . . . 6843 1 134 . 1 1 12 12 LEU CG C 13 26.56 0.15 . 1 . . . . 23 . . . 6843 1 135 . 1 1 12 12 LEU CD1 C 13 23.46 0.15 . 1 . . . . 23 . . . 6843 1 136 . 1 1 12 12 LEU CD2 C 13 20.97 0.15 . 1 . . . . 23 . . . 6843 1 137 . 1 1 12 12 LEU N N 15 119.24 0.15 . 1 . . . . 23 . . . 6843 1 138 . 1 1 13 13 LYS H H 1 8.30 0.02 . 1 . . . . 24 . . . 6843 1 139 . 1 1 13 13 LYS HA H 1 4.07 0.02 . 1 . . . . 24 . . . 6843 1 140 . 1 1 13 13 LYS HB2 H 1 1.90 0.02 . 2 . . . . 24 . . . 6843 1 141 . 1 1 13 13 LYS HB3 H 1 1.86 0.02 . 2 . . . . 24 . . . 6843 1 142 . 1 1 13 13 LYS HG2 H 1 1.60 0.02 . 2 . . . . 24 . . . 6843 1 143 . 1 1 13 13 LYS HG3 H 1 1.58 0.02 . 2 . . . . 24 . . . 6843 1 144 . 1 1 13 13 LYS HD2 H 1 1.68 0.02 . 2 . . . . 24 . . . 6843 1 145 . 1 1 13 13 LYS HD3 H 1 1.66 0.02 . 2 . . . . 24 . . . 6843 1 146 . 1 1 13 13 LYS HE2 H 1 2.92 0.02 . 2 . . . . 24 . . . 6843 1 147 . 1 1 13 13 LYS HE3 H 1 2.88 0.02 . 2 . . . . 24 . . . 6843 1 148 . 1 1 13 13 LYS C C 13 180.26 0.15 . 1 . . . . 24 . . . 6843 1 149 . 1 1 13 13 LYS CA C 13 59.65 0.15 . 1 . . . . 24 . . . 6843 1 150 . 1 1 13 13 LYS CB C 13 33.00 0.15 . 1 . . . . 24 . . . 6843 1 151 . 1 1 13 13 LYS CG C 13 25.49 0.15 . 1 . . . . 24 . . . 6843 1 152 . 1 1 13 13 LYS CD C 13 29.77 0.15 . 1 . . . . 24 . . . 6843 1 153 . 1 1 13 13 LYS CE C 13 42.20 0.15 . 1 . . . . 24 . . . 6843 1 154 . 1 1 13 13 LYS N N 15 118.81 0.15 . 1 . . . . 24 . . . 6843 1 155 . 1 1 14 14 SER H H 1 8.60 0.02 . 1 . . . . 25 . . . 6843 1 156 . 1 1 14 14 SER HA H 1 4.37 0.02 . 1 . . . . 25 . . . 6843 1 157 . 1 1 14 14 SER HB2 H 1 4.04 0.02 . 1 . . . . 25 . . . 6843 1 158 . 1 1 14 14 SER HB3 H 1 4.04 0.02 . 1 . . . . 25 . . . 6843 1 159 . 1 1 14 14 SER C C 13 174.92 0.15 . 1 . . . . 25 . . . 6843 1 160 . 1 1 14 14 SER CA C 13 60.65 0.15 . 1 . . . . 25 . . . 6843 1 161 . 1 1 14 14 SER CB C 13 63.62 0.15 . 1 . . . . 25 . . . 6843 1 162 . 1 1 14 14 SER N N 15 112.82 0.15 . 1 . . . . 25 . . . 6843 1 163 . 1 1 15 15 ASN H H 1 7.39 0.02 . 1 . . . . 26 . . . 6843 1 164 . 1 1 15 15 ASN HA H 1 5.18 0.02 . 1 . . . . 26 . . . 6843 1 165 . 1 1 15 15 ASN HB2 H 1 2.58 0.02 . 2 . . . . 26 . . . 6843 1 166 . 1 1 15 15 ASN HB3 H 1 2.54 0.02 . 2 . . . . 26 . . . 6843 1 167 . 1 1 15 15 ASN HD21 H 1 6.88 0.02 . 2 . . . . 26 . . . 6843 1 168 . 1 1 15 15 ASN HD22 H 1 7.58 0.02 . 2 . . . . 26 . . . 6843 1 169 . 1 1 15 15 ASN C C 13 173.64 0.15 . 1 . . . . 26 . . . 6843 1 170 . 1 1 15 15 ASN CA C 13 52.92 0.15 . 1 . . . . 26 . . . 6843 1 171 . 1 1 15 15 ASN CB C 13 39.80 0.15 . 1 . . . . 26 . . . 6843 1 172 . 1 1 15 15 ASN N N 15 117.11 0.15 . 1 . . . . 26 . . . 6843 1 173 . 1 1 15 15 ASN ND2 N 15 112.10 0.15 . 1 . . . . 26 . . . 6843 1 174 . 1 1 16 16 ARG H H 1 7.01 0.02 . 1 . . . . 27 . . . 6843 1 175 . 1 1 16 16 ARG HA H 1 3.71 0.02 . 1 . . . . 27 . . . 6843 1 176 . 1 1 16 16 ARG HB2 H 1 2.05 0.02 . 2 . . . . 27 . . . 6843 1 177 . 1 1 16 16 ARG HB3 H 1 1.78 0.02 . 2 . . . . 27 . . . 6843 1 178 . 1 1 16 16 ARG HG2 H 1 1.59 0.02 . 2 . . . . 27 . . . 6843 1 179 . 1 1 16 16 ARG HG3 H 1 1.46 0.02 . 2 . . . . 27 . . . 6843 1 180 . 1 1 16 16 ARG HD2 H 1 3.30 0.02 . 2 . . . . 27 . . . 6843 1 181 . 1 1 16 16 ARG HD3 H 1 3.21 0.02 . 2 . . . . 27 . . . 6843 1 182 . 1 1 16 16 ARG C C 13 176.63 0.15 . 1 . . . . 27 . . . 6843 1 183 . 1 1 16 16 ARG CA C 13 60.56 0.15 . 1 . . . . 27 . . . 6843 1 184 . 1 1 16 16 ARG CB C 13 31.26 0.15 . 1 . . . . 27 . . . 6843 1 185 . 1 1 16 16 ARG CG C 13 27.75 0.15 . 1 . . . . 27 . . . 6843 1 186 . 1 1 16 16 ARG CD C 13 43.93 0.15 . 1 . . . . 27 . . . 6843 1 187 . 1 1 16 16 ARG N N 15 120.45 0.15 . 1 . . . . 27 . . . 6843 1 188 . 1 1 17 17 GLU H H 1 8.48 0.02 . 1 . . . . 28 . . . 6843 1 189 . 1 1 17 17 GLU HA H 1 3.95 0.02 . 1 . . . . 28 . . . 6843 1 190 . 1 1 17 17 GLU HB2 H 1 2.02 0.02 . 2 . . . . 28 . . . 6843 1 191 . 1 1 17 17 GLU HB3 H 1 1.88 0.02 . 2 . . . . 28 . . . 6843 1 192 . 1 1 17 17 GLU HG2 H 1 2.32 0.02 . 2 . . . . 28 . . . 6843 1 193 . 1 1 17 17 GLU HG3 H 1 2.25 0.02 . 2 . . . . 28 . . . 6843 1 194 . 1 1 17 17 GLU C C 13 179.01 0.15 . 1 . . . . 28 . . . 6843 1 195 . 1 1 17 17 GLU CA C 13 58.94 0.15 . 1 . . . . 28 . . . 6843 1 196 . 1 1 17 17 GLU CB C 13 28.18 0.15 . 1 . . . . 28 . . . 6843 1 197 . 1 1 17 17 GLU CG C 13 36.38 0.15 . 1 . . . . 28 . . . 6843 1 198 . 1 1 17 17 GLU N N 15 114.59 0.15 . 1 . . . . 28 . . . 6843 1 199 . 1 1 18 18 LEU H H 1 7.57 0.02 . 1 . . . . 29 . . . 6843 1 200 . 1 1 18 18 LEU HA H 1 3.96 0.02 . 1 . . . . 29 . . . 6843 1 201 . 1 1 18 18 LEU HB2 H 1 1.53 0.02 . 2 . . . . 29 . . . 6843 1 202 . 1 1 18 18 LEU HB3 H 1 1.49 0.02 . 2 . . . . 29 . . . 6843 1 203 . 1 1 18 18 LEU HG H 1 1.17 0.02 . 1 . . . . 29 . . . 6843 1 204 . 1 1 18 18 LEU HD11 H 1 0.67 0.02 . 2 . . . . 29 . . . 6843 1 205 . 1 1 18 18 LEU HD12 H 1 0.67 0.02 . 2 . . . . 29 . . . 6843 1 206 . 1 1 18 18 LEU HD13 H 1 0.67 0.02 . 2 . . . . 29 . . . 6843 1 207 . 1 1 18 18 LEU HD21 H 1 0.13 0.02 . 2 . . . . 29 . . . 6843 1 208 . 1 1 18 18 LEU HD22 H 1 0.13 0.02 . 2 . . . . 29 . . . 6843 1 209 . 1 1 18 18 LEU HD23 H 1 0.13 0.02 . 2 . . . . 29 . . . 6843 1 210 . 1 1 18 18 LEU C C 13 178.54 0.15 . 1 . . . . 29 . . . 6843 1 211 . 1 1 18 18 LEU CA C 13 57.91 0.15 . 1 . . . . 29 . . . 6843 1 212 . 1 1 18 18 LEU CB C 13 41.82 0.15 . 1 . . . . 29 . . . 6843 1 213 . 1 1 18 18 LEU CG C 13 27.04 0.15 . 1 . . . . 29 . . . 6843 1 214 . 1 1 18 18 LEU CD1 C 13 24.21 0.15 . 1 . . . . 29 . . . 6843 1 215 . 1 1 18 18 LEU CD2 C 13 24.35 0.15 . 1 . . . . 29 . . . 6843 1 216 . 1 1 18 18 LEU N N 15 123.03 0.15 . 1 . . . . 29 . . . 6843 1 217 . 1 1 19 19 LEU H H 1 7.59 0.02 . 1 . . . . 30 . . . 6843 1 218 . 1 1 19 19 LEU HA H 1 3.77 0.02 . 1 . . . . 30 . . . 6843 1 219 . 1 1 19 19 LEU HB2 H 1 1.93 0.02 . 2 . . . . 30 . . . 6843 1 220 . 1 1 19 19 LEU HB3 H 1 1.22 0.02 . 2 . . . . 30 . . . 6843 1 221 . 1 1 19 19 LEU HG H 1 1.47 0.02 . 1 . . . . 30 . . . 6843 1 222 . 1 1 19 19 LEU HD11 H 1 0.53 0.02 . 2 . . . . 30 . . . 6843 1 223 . 1 1 19 19 LEU HD12 H 1 0.53 0.02 . 2 . . . . 30 . . . 6843 1 224 . 1 1 19 19 LEU HD13 H 1 0.53 0.02 . 2 . . . . 30 . . . 6843 1 225 . 1 1 19 19 LEU HD21 H 1 0.80 0.02 . 2 . . . . 30 . . . 6843 1 226 . 1 1 19 19 LEU HD22 H 1 0.80 0.02 . 2 . . . . 30 . . . 6843 1 227 . 1 1 19 19 LEU HD23 H 1 0.80 0.02 . 2 . . . . 30 . . . 6843 1 228 . 1 1 19 19 LEU C C 13 178.12 0.15 . 1 . . . . 30 . . . 6843 1 229 . 1 1 19 19 LEU CA C 13 58.14 0.15 . 1 . . . . 30 . . . 6843 1 230 . 1 1 19 19 LEU CB C 13 41.01 0.15 . 1 . . . . 30 . . . 6843 1 231 . 1 1 19 19 LEU CG C 13 26.68 0.15 . 1 . . . . 30 . . . 6843 1 232 . 1 1 19 19 LEU CD1 C 13 23.62 0.15 . 1 . . . . 30 . . . 6843 1 233 . 1 1 19 19 LEU CD2 C 13 21.77 0.15 . 1 . . . . 30 . . . 6843 1 234 . 1 1 19 19 LEU N N 15 118.81 0.15 . 1 . . . . 30 . . . 6843 1 235 . 1 1 20 20 VAL H H 1 8.38 0.02 . 1 . . . . 31 . . . 6843 1 236 . 1 1 20 20 VAL HA H 1 3.47 0.02 . 1 . . . . 31 . . . 6843 1 237 . 1 1 20 20 VAL HB H 1 2.11 0.02 . 1 . . . . 31 . . . 6843 1 238 . 1 1 20 20 VAL HG11 H 1 0.95 0.02 . 2 . . . . 31 . . . 6843 1 239 . 1 1 20 20 VAL HG12 H 1 0.95 0.02 . 2 . . . . 31 . . . 6843 1 240 . 1 1 20 20 VAL HG13 H 1 0.95 0.02 . 2 . . . . 31 . . . 6843 1 241 . 1 1 20 20 VAL HG21 H 1 0.93 0.02 . 2 . . . . 31 . . . 6843 1 242 . 1 1 20 20 VAL HG22 H 1 0.93 0.02 . 2 . . . . 31 . . . 6843 1 243 . 1 1 20 20 VAL HG23 H 1 0.93 0.02 . 2 . . . . 31 . . . 6843 1 244 . 1 1 20 20 VAL C C 13 176.87 0.15 . 1 . . . . 31 . . . 6843 1 245 . 1 1 20 20 VAL CA C 13 65.86 0.15 . 1 . . . . 31 . . . 6843 1 246 . 1 1 20 20 VAL CB C 13 31.66 0.15 . 1 . . . . 31 . . . 6843 1 247 . 1 1 20 20 VAL CG1 C 13 23.77 0.15 . 1 . . . . 31 . . . 6843 1 248 . 1 1 20 20 VAL CG2 C 13 21.55 0.15 . 1 . . . . 31 . . . 6843 1 249 . 1 1 20 20 VAL N N 15 117.87 0.15 . 1 . . . . 31 . . . 6843 1 250 . 1 1 21 21 THR H H 1 7.61 0.02 . 1 . . . . 32 . . . 6843 1 251 . 1 1 21 21 THR HA H 1 3.90 0.02 . 1 . . . . 32 . . . 6843 1 252 . 1 1 21 21 THR HB H 1 3.99 0.02 . 1 . . . . 32 . . . 6843 1 253 . 1 1 21 21 THR HG21 H 1 0.80 0.02 . 1 . . . . 32 . . . 6843 1 254 . 1 1 21 21 THR HG22 H 1 0.80 0.02 . 1 . . . . 32 . . . 6843 1 255 . 1 1 21 21 THR HG23 H 1 0.80 0.02 . 1 . . . . 32 . . . 6843 1 256 . 1 1 21 21 THR C C 13 175.84 0.15 . 1 . . . . 32 . . . 6843 1 257 . 1 1 21 21 THR CA C 13 65.15 0.15 . 1 . . . . 32 . . . 6843 1 258 . 1 1 21 21 THR CB C 13 69.44 0.15 . 1 . . . . 32 . . . 6843 1 259 . 1 1 21 21 THR CG2 C 13 20.81 0.15 . 1 . . . . 32 . . . 6843 1 260 . 1 1 21 21 THR N N 15 110.90 0.15 . 1 . . . . 32 . . . 6843 1 261 . 1 1 22 22 HIS H H 1 7.45 0.02 . 1 . . . . 33 . . . 6843 1 262 . 1 1 22 22 HIS HA H 1 4.85 0.02 . 1 . . . . 33 . . . 6843 1 263 . 1 1 22 22 HIS HB2 H 1 2.74 0.02 . 1 . . . . 33 . . . 6843 1 264 . 1 1 22 22 HIS HB3 H 1 2.74 0.02 . 1 . . . . 33 . . . 6843 1 265 . 1 1 22 22 HIS HD2 H 1 7.22 0.02 . 3 . . . . 33 . . . 6843 1 266 . 1 1 22 22 HIS C C 13 175.68 0.15 . 1 . . . . 33 . . . 6843 1 267 . 1 1 22 22 HIS CA C 13 57.69 0.15 . 1 . . . . 33 . . . 6843 1 268 . 1 1 22 22 HIS CB C 13 31.95 0.15 . 1 . . . . 33 . . . 6843 1 269 . 1 1 22 22 HIS CD2 C 13 119.76 0.15 . 1 . . . . 33 . . . 6843 1 270 . 1 1 22 22 HIS N N 15 115.32 0.15 . 1 . . . . 33 . . . 6843 1 271 . 1 1 23 23 ILE H H 1 7.95 0.02 . 1 . . . . 34 . . . 6843 1 272 . 1 1 23 23 ILE HA H 1 4.43 0.02 . 1 . . . . 34 . . . 6843 1 273 . 1 1 23 23 ILE HB H 1 3.87 0.02 . 1 . . . . 34 . . . 6843 1 274 . 1 1 23 23 ILE C C 13 174.33 0.15 . 1 . . . . 34 . . . 6843 1 275 . 1 1 23 23 ILE CA C 13 62.67 0.15 . 1 . . . . 34 . . . 6843 1 276 . 1 1 23 23 ILE CB C 13 36.52 0.15 . 1 . . . . 34 . . . 6843 1 277 . 1 1 23 23 ILE CG1 C 13 27.84 0.15 . 2 . . . . 34 . . . 6843 1 278 . 1 1 23 23 ILE CG2 C 13 17.41 0.15 . 1 . . . . 34 . . . 6843 1 279 . 1 1 23 23 ILE CD1 C 13 18.45 0.15 . 1 . . . . 34 . . . 6843 1 280 . 1 1 23 23 ILE N N 15 121.10 0.15 . 1 . . . . 34 . . . 6843 1 281 . 1 1 24 24 ARG H H 1 8.22 0.02 . 1 . . . . 35 . . . 6843 1 282 . 1 1 24 24 ARG HA H 1 4.29 0.02 . 1 . . . . 35 . . . 6843 1 283 . 1 1 24 24 ARG HB2 H 1 1.71 0.02 . 2 . . . . 35 . . . 6843 1 284 . 1 1 24 24 ARG HB3 H 1 1.65 0.02 . 2 . . . . 35 . . . 6843 1 285 . 1 1 24 24 ARG HG2 H 1 1.48 0.02 . 1 . . . . 35 . . . 6843 1 286 . 1 1 24 24 ARG HG3 H 1 1.48 0.02 . 1 . . . . 35 . . . 6843 1 287 . 1 1 24 24 ARG HD2 H 1 3.11 0.02 . 1 . . . . 35 . . . 6843 1 288 . 1 1 24 24 ARG HD3 H 1 3.11 0.02 . 1 . . . . 35 . . . 6843 1 289 . 1 1 24 24 ARG C C 13 175.71 0.15 . 1 . . . . 35 . . . 6843 1 290 . 1 1 24 24 ARG CA C 13 55.82 0.15 . 1 . . . . 35 . . . 6843 1 291 . 1 1 24 24 ARG CB C 13 30.77 0.15 . 1 . . . . 35 . . . 6843 1 292 . 1 1 24 24 ARG CG C 13 26.92 0.15 . 1 . . . . 35 . . . 6843 1 293 . 1 1 24 24 ARG CD C 13 43.21 0.15 . 1 . . . . 35 . . . 6843 1 294 . 1 1 24 24 ARG N N 15 124.96 0.15 . 1 . . . . 35 . . . 6843 1 295 . 1 1 25 25 ASN H H 1 8.18 0.02 . 1 . . . . 36 . . . 6843 1 296 . 1 1 25 25 ASN HA H 1 4.70 0.02 . 1 . . . . 36 . . . 6843 1 297 . 1 1 25 25 ASN HB2 H 1 3.00 0.02 . 2 . . . . 36 . . . 6843 1 298 . 1 1 25 25 ASN HB3 H 1 2.96 0.02 . 2 . . . . 36 . . . 6843 1 299 . 1 1 25 25 ASN C C 13 175.51 0.15 . 1 . . . . 36 . . . 6843 1 300 . 1 1 25 25 ASN CA C 13 57.43 0.15 . 1 . . . . 36 . . . 6843 1 301 . 1 1 25 25 ASN CB C 13 38.55 0.15 . 1 . . . . 36 . . . 6843 1 302 . 1 1 25 25 ASN N N 15 120.88 0.15 . 1 . . . . 36 . . . 6843 1 303 . 1 1 26 26 THR H H 1 7.98 0.02 . 1 . . . . 37 . . . 6843 1 304 . 1 1 26 26 THR HA H 1 4.08 0.02 . 1 . . . . 37 . . . 6843 1 305 . 1 1 26 26 THR CA C 13 61.32 0.15 . 1 . . . . 37 . . . 6843 1 306 . 1 1 26 26 THR CB C 13 70.01 0.15 . 1 . . . . 37 . . . 6843 1 307 . 1 1 26 26 THR N N 15 115.84 0.15 . 1 . . . . 37 . . . 6843 1 308 . 1 1 27 27 GLN H H 1 7.80 0.02 . 1 . . . . 38 . . . 6843 1 309 . 1 1 27 27 GLN HA H 1 3.89 0.02 . 1 . . . . 38 . . . 6843 1 310 . 1 1 27 27 GLN HB2 H 1 2.32 0.02 . 2 . . . . 38 . . . 6843 1 311 . 1 1 27 27 GLN HB3 H 1 2.28 0.02 . 2 . . . . 38 . . . 6843 1 312 . 1 1 27 27 GLN HG2 H 1 2.47 0.02 . 2 . . . . 38 . . . 6843 1 313 . 1 1 27 27 GLN CA C 13 59.39 0.15 . 1 . . . . 38 . . . 6843 1 314 . 1 1 27 27 GLN CB C 13 27.99 0.15 . 1 . . . . 38 . . . 6843 1 315 . 1 1 27 27 GLN CG C 13 33.22 0.15 . 1 . . . . 38 . . . 6843 1 316 . 1 1 28 28 CYS H H 1 8.57 0.02 . 1 . . . . 39 . . . 6843 1 317 . 1 1 28 28 CYS HA H 1 4.34 0.02 . 1 . . . . 39 . . . 6843 1 318 . 1 1 28 28 CYS HB2 H 1 3.04 0.02 . 2 . . . . 39 . . . 6843 1 319 . 1 1 28 28 CYS HB3 H 1 2.88 0.02 . 2 . . . . 39 . . . 6843 1 320 . 1 1 28 28 CYS C C 13 177.83 0.15 . 1 . . . . 39 . . . 6843 1 321 . 1 1 28 28 CYS CA C 13 60.58 0.15 . 1 . . . . 39 . . . 6843 1 322 . 1 1 28 28 CYS CB C 13 26.69 0.15 . 1 . . . . 39 . . . 6843 1 323 . 1 1 28 28 CYS N N 15 115.93 0.15 . 1 . . . . 39 . . . 6843 1 324 . 1 1 29 29 LEU H H 1 7.16 0.02 . 1 . . . . 40 . . . 6843 1 325 . 1 1 29 29 LEU HA H 1 4.08 0.02 . 1 . . . . 40 . . . 6843 1 326 . 1 1 29 29 LEU HB2 H 1 2.13 0.02 . 2 . . . . 40 . . . 6843 1 327 . 1 1 29 29 LEU HB3 H 1 1.35 0.02 . 2 . . . . 40 . . . 6843 1 328 . 1 1 29 29 LEU HG H 1 1.88 0.02 . 1 . . . . 40 . . . 6843 1 329 . 1 1 29 29 LEU HD11 H 1 0.92 0.02 . 2 . . . . 40 . . . 6843 1 330 . 1 1 29 29 LEU HD12 H 1 0.92 0.02 . 2 . . . . 40 . . . 6843 1 331 . 1 1 29 29 LEU HD13 H 1 0.92 0.02 . 2 . . . . 40 . . . 6843 1 332 . 1 1 29 29 LEU HD21 H 1 0.61 0.02 . 2 . . . . 40 . . . 6843 1 333 . 1 1 29 29 LEU HD22 H 1 0.61 0.02 . 2 . . . . 40 . . . 6843 1 334 . 1 1 29 29 LEU HD23 H 1 0.61 0.02 . 2 . . . . 40 . . . 6843 1 335 . 1 1 29 29 LEU C C 13 177.80 0.15 . 1 . . . . 40 . . . 6843 1 336 . 1 1 29 29 LEU CA C 13 57.62 0.15 . 1 . . . . 40 . . . 6843 1 337 . 1 1 29 29 LEU CB C 13 41.63 0.15 . 1 . . . . 40 . . . 6843 1 338 . 1 1 29 29 LEU CG C 13 25.92 0.15 . 1 . . . . 40 . . . 6843 1 339 . 1 1 29 29 LEU CD1 C 13 23.15 0.15 . 1 . . . . 40 . . . 6843 1 340 . 1 1 29 29 LEU CD2 C 13 22.76 0.15 . 1 . . . . 40 . . . 6843 1 341 . 1 1 29 29 LEU N N 15 119.91 0.15 . 1 . . . . 40 . . . 6843 1 342 . 1 1 30 30 VAL H H 1 7.95 0.02 . 1 . . . . 41 . . . 6843 1 343 . 1 1 30 30 VAL HA H 1 3.25 0.02 . 1 . . . . 41 . . . 6843 1 344 . 1 1 30 30 VAL HB H 1 2.24 0.02 . 1 . . . . 41 . . . 6843 1 345 . 1 1 30 30 VAL HG11 H 1 1.11 0.02 . 2 . . . . 41 . . . 6843 1 346 . 1 1 30 30 VAL HG12 H 1 1.11 0.02 . 2 . . . . 41 . . . 6843 1 347 . 1 1 30 30 VAL HG13 H 1 1.11 0.02 . 2 . . . . 41 . . . 6843 1 348 . 1 1 30 30 VAL HG21 H 1 1.10 0.02 . 2 . . . . 41 . . . 6843 1 349 . 1 1 30 30 VAL HG22 H 1 1.10 0.02 . 2 . . . . 41 . . . 6843 1 350 . 1 1 30 30 VAL HG23 H 1 1.10 0.02 . 2 . . . . 41 . . . 6843 1 351 . 1 1 30 30 VAL C C 13 177.56 0.15 . 1 . . . . 41 . . . 6843 1 352 . 1 1 30 30 VAL CA C 13 67.31 0.15 . 1 . . . . 41 . . . 6843 1 353 . 1 1 30 30 VAL CB C 13 31.55 0.15 . 1 . . . . 41 . . . 6843 1 354 . 1 1 30 30 VAL CG1 C 13 23.38 0.15 . 1 . . . . 41 . . . 6843 1 355 . 1 1 30 30 VAL CG2 C 13 21.52 0.15 . 1 . . . . 41 . . . 6843 1 356 . 1 1 30 30 VAL N N 15 119.25 0.15 . 1 . . . . 41 . . . 6843 1 357 . 1 1 31 31 ASP H H 1 8.88 0.02 . 1 . . . . 42 . . . 6843 1 358 . 1 1 31 31 ASP HA H 1 4.45 0.02 . 1 . . . . 42 . . . 6843 1 359 . 1 1 31 31 ASP HB2 H 1 2.76 0.02 . 2 . . . . 42 . . . 6843 1 360 . 1 1 31 31 ASP HB3 H 1 2.63 0.02 . 2 . . . . 42 . . . 6843 1 361 . 1 1 31 31 ASP C C 13 179.46 0.15 . 1 . . . . 42 . . . 6843 1 362 . 1 1 31 31 ASP CA C 13 57.82 0.15 . 1 . . . . 42 . . . 6843 1 363 . 1 1 31 31 ASP CB C 13 40.42 0.15 . 1 . . . . 42 . . . 6843 1 364 . 1 1 31 31 ASP N N 15 118.50 0.15 . 1 . . . . 42 . . . 6843 1 365 . 1 1 32 32 ASN H H 1 7.61 0.02 . 1 . . . . 43 . . . 6843 1 366 . 1 1 32 32 ASN HA H 1 4.56 0.02 . 1 . . . . 43 . . . 6843 1 367 . 1 1 32 32 ASN HB2 H 1 2.94 0.02 . 2 . . . . 43 . . . 6843 1 368 . 1 1 32 32 ASN HB3 H 1 2.60 0.02 . 2 . . . . 43 . . . 6843 1 369 . 1 1 32 32 ASN HD21 H 1 8.07 0.02 . 2 . . . . 43 . . . 6843 1 370 . 1 1 32 32 ASN HD22 H 1 7.85 0.02 . 2 . . . . 43 . . . 6843 1 371 . 1 1 32 32 ASN C C 13 178.04 0.15 . 1 . . . . 43 . . . 6843 1 372 . 1 1 32 32 ASN CA C 13 57.04 0.15 . 1 . . . . 43 . . . 6843 1 373 . 1 1 32 32 ASN CB C 13 41.40 0.15 . 1 . . . . 43 . . . 6843 1 374 . 1 1 32 32 ASN N N 15 116.78 0.15 . 1 . . . . 43 . . . 6843 1 375 . 1 1 32 32 ASN ND2 N 15 115.40 0.15 . 1 . . . . 43 . . . 6843 1 376 . 1 1 33 33 LEU H H 1 8.54 0.02 . 1 . . . . 44 . . . 6843 1 377 . 1 1 33 33 LEU HA H 1 4.19 0.02 . 1 . . . . 44 . . . 6843 1 378 . 1 1 33 33 LEU HB2 H 1 1.48 0.02 . 2 . . . . 44 . . . 6843 1 379 . 1 1 33 33 LEU HB3 H 1 0.72 0.02 . 2 . . . . 44 . . . 6843 1 380 . 1 1 33 33 LEU HG H 1 1.66 0.02 . 1 . . . . 44 . . . 6843 1 381 . 1 1 33 33 LEU HD11 H 1 0.00 0.02 . 2 . . . . 44 . . . 6843 1 382 . 1 1 33 33 LEU HD12 H 1 0.00 0.02 . 2 . . . . 44 . . . 6843 1 383 . 1 1 33 33 LEU HD13 H 1 0.00 0.02 . 2 . . . . 44 . . . 6843 1 384 . 1 1 33 33 LEU HD21 H 1 0.85 0.02 . 2 . . . . 44 . . . 6843 1 385 . 1 1 33 33 LEU HD22 H 1 0.85 0.02 . 2 . . . . 44 . . . 6843 1 386 . 1 1 33 33 LEU HD23 H 1 0.85 0.02 . 2 . . . . 44 . . . 6843 1 387 . 1 1 33 33 LEU C C 13 179.46 0.15 . 1 . . . . 44 . . . 6843 1 388 . 1 1 33 33 LEU CA C 13 59.12 0.15 . 1 . . . . 44 . . . 6843 1 389 . 1 1 33 33 LEU CB C 13 41.20 0.15 . 1 . . . . 44 . . . 6843 1 390 . 1 1 33 33 LEU CG C 13 27.27 0.15 . 1 . . . . 44 . . . 6843 1 391 . 1 1 33 33 LEU CD1 C 13 24.20 0.15 . 1 . . . . 44 . . . 6843 1 392 . 1 1 33 33 LEU CD2 C 13 23.69 0.15 . 1 . . . . 44 . . . 6843 1 393 . 1 1 33 33 LEU N N 15 123.64 0.15 . 1 . . . . 44 . . . 6843 1 394 . 1 1 34 34 LEU H H 1 8.93 0.02 . 1 . . . . 45 . . . 6843 1 395 . 1 1 34 34 LEU HA H 1 4.56 0.02 . 1 . . . . 45 . . . 6843 1 396 . 1 1 34 34 LEU HB2 H 1 2.00 0.02 . 2 . . . . 45 . . . 6843 1 397 . 1 1 34 34 LEU HB3 H 1 1.67 0.02 . 2 . . . . 45 . . . 6843 1 398 . 1 1 34 34 LEU HG H 1 1.68 0.02 . 1 . . . . 45 . . . 6843 1 399 . 1 1 34 34 LEU HD11 H 1 0.88 0.02 . 2 . . . . 45 . . . 6843 1 400 . 1 1 34 34 LEU HD12 H 1 0.88 0.02 . 2 . . . . 45 . . . 6843 1 401 . 1 1 34 34 LEU HD13 H 1 0.88 0.02 . 2 . . . . 45 . . . 6843 1 402 . 1 1 34 34 LEU HD21 H 1 0.90 0.02 . 2 . . . . 45 . . . 6843 1 403 . 1 1 34 34 LEU HD22 H 1 0.90 0.02 . 2 . . . . 45 . . . 6843 1 404 . 1 1 34 34 LEU HD23 H 1 0.90 0.02 . 2 . . . . 45 . . . 6843 1 405 . 1 1 34 34 LEU C C 13 181.05 0.15 . 1 . . . . 45 . . . 6843 1 406 . 1 1 34 34 LEU CA C 13 57.69 0.15 . 1 . . . . 45 . . . 6843 1 407 . 1 1 34 34 LEU CB C 13 43.06 0.15 . 1 . . . . 45 . . . 6843 1 408 . 1 1 34 34 LEU CG C 13 27.10 0.15 . 1 . . . . 45 . . . 6843 1 409 . 1 1 34 34 LEU CD1 C 13 27.30 0.15 . 1 . . . . 45 . . . 6843 1 410 . 1 1 34 34 LEU CD2 C 13 25.73 0.15 . 1 . . . . 45 . . . 6843 1 411 . 1 1 34 34 LEU N N 15 122.79 0.15 . 1 . . . . 45 . . . 6843 1 412 . 1 1 35 35 LYS H H 1 8.24 0.02 . 1 . . . . 46 . . . 6843 1 413 . 1 1 35 35 LYS HA H 1 4.12 0.02 . 1 . . . . 46 . . . 6843 1 414 . 1 1 35 35 LYS HB2 H 1 2.02 0.02 . 2 . . . . 46 . . . 6843 1 415 . 1 1 35 35 LYS HB3 H 1 1.96 0.02 . 2 . . . . 46 . . . 6843 1 416 . 1 1 35 35 LYS HG2 H 1 1.67 0.02 . 2 . . . . 46 . . . 6843 1 417 . 1 1 35 35 LYS HG3 H 1 1.54 0.02 . 2 . . . . 46 . . . 6843 1 418 . 1 1 35 35 LYS HD2 H 1 1.67 0.02 . 2 . . . . 46 . . . 6843 1 419 . 1 1 35 35 LYS HD3 H 1 1.65 0.02 . 2 . . . . 46 . . . 6843 1 420 . 1 1 35 35 LYS HE2 H 1 2.98 0.02 . 1 . . . . 46 . . . 6843 1 421 . 1 1 35 35 LYS HE3 H 1 2.98 0.02 . 1 . . . . 46 . . . 6843 1 422 . 1 1 35 35 LYS C C 13 176.90 0.15 . 1 . . . . 46 . . . 6843 1 423 . 1 1 35 35 LYS CA C 13 59.20 0.15 . 1 . . . . 46 . . . 6843 1 424 . 1 1 35 35 LYS CB C 13 32.41 0.15 . 1 . . . . 46 . . . 6843 1 425 . 1 1 35 35 LYS CG C 13 25.13 0.15 . 1 . . . . 46 . . . 6843 1 426 . 1 1 35 35 LYS CD C 13 28.82 0.15 . 1 . . . . 46 . . . 6843 1 427 . 1 1 35 35 LYS CE C 13 42.00 0.15 . 1 . . . . 46 . . . 6843 1 428 . 1 1 35 35 LYS N N 15 119.67 0.15 . 1 . . . . 46 . . . 6843 1 429 . 1 1 36 36 ASN H H 1 7.02 0.02 . 1 . . . . 47 . . . 6843 1 430 . 1 1 36 36 ASN HA H 1 4.55 0.02 . 1 . . . . 47 . . . 6843 1 431 . 1 1 36 36 ASN HB2 H 1 2.34 0.02 . 2 . . . . 47 . . . 6843 1 432 . 1 1 36 36 ASN HB3 H 1 2.15 0.02 . 2 . . . . 47 . . . 6843 1 433 . 1 1 36 36 ASN HD21 H 1 7.70 0.02 . 1 . . . . 47 . . . 6843 1 434 . 1 1 36 36 ASN HD22 H 1 7.70 0.02 . 1 . . . . 47 . . . 6843 1 435 . 1 1 36 36 ASN C C 13 171.71 0.15 . 1 . . . . 47 . . . 6843 1 436 . 1 1 36 36 ASN CA C 13 53.44 0.15 . 1 . . . . 47 . . . 6843 1 437 . 1 1 36 36 ASN CB C 13 40.62 0.15 . 1 . . . . 47 . . . 6843 1 438 . 1 1 36 36 ASN N N 15 113.19 0.15 . 1 . . . . 47 . . . 6843 1 439 . 1 1 36 36 ASN ND2 N 15 117.17 0.15 . 1 . . . . 47 . . . 6843 1 440 . 1 1 37 37 ASP H H 1 7.99 0.02 . 1 . . . . 48 . . . 6843 1 441 . 1 1 37 37 ASP HA H 1 4.34 0.02 . 1 . . . . 48 . . . 6843 1 442 . 1 1 37 37 ASP HB2 H 1 2.88 0.02 . 2 . . . . 48 . . . 6843 1 443 . 1 1 37 37 ASP HB3 H 1 2.54 0.02 . 2 . . . . 48 . . . 6843 1 444 . 1 1 37 37 ASP C C 13 174.94 0.15 . 1 . . . . 48 . . . 6843 1 445 . 1 1 37 37 ASP CA C 13 56.10 0.15 . 1 . . . . 48 . . . 6843 1 446 . 1 1 37 37 ASP CB C 13 38.92 0.15 . 1 . . . . 48 . . . 6843 1 447 . 1 1 37 37 ASP N N 15 113.61 0.15 . 1 . . . . 48 . . . 6843 1 448 . 1 1 38 38 TYR H H 1 7.87 0.02 . 1 . . . . 49 . . . 6843 1 449 . 1 1 38 38 TYR HA H 1 4.82 0.02 . 1 . . . . 49 . . . 6843 1 450 . 1 1 38 38 TYR HB2 H 1 3.14 0.02 . 2 . . . . 49 . . . 6843 1 451 . 1 1 38 38 TYR HB3 H 1 2.76 0.02 . 2 . . . . 49 . . . 6843 1 452 . 1 1 38 38 TYR HD1 H 1 6.76 0.02 . 1 . . . . 49 . . . 6843 1 453 . 1 1 38 38 TYR HD2 H 1 6.76 0.02 . 1 . . . . 49 . . . 6843 1 454 . 1 1 38 38 TYR HE1 H 1 6.09 0.02 . 1 . . . . 49 . . . 6843 1 455 . 1 1 38 38 TYR HE2 H 1 6.09 0.02 . 1 . . . . 49 . . . 6843 1 456 . 1 1 38 38 TYR C C 13 176.35 0.15 . 1 . . . . 49 . . . 6843 1 457 . 1 1 38 38 TYR CA C 13 57.53 0.15 . 1 . . . . 49 . . . 6843 1 458 . 1 1 38 38 TYR CB C 13 39.48 0.15 . 1 . . . . 49 . . . 6843 1 459 . 1 1 38 38 TYR CD1 C 13 132.03 0.15 . 1 . . . . 49 . . . 6843 1 460 . 1 1 38 38 TYR CD2 C 13 132.03 0.15 . 1 . . . . 49 . . . 6843 1 461 . 1 1 38 38 TYR CE1 C 13 117.88 0.15 . 1 . . . . 49 . . . 6843 1 462 . 1 1 38 38 TYR CE2 C 13 117.88 0.15 . 1 . . . . 49 . . . 6843 1 463 . 1 1 38 38 TYR N N 15 115.75 0.15 . 1 . . . . 49 . . . 6843 1 464 . 1 1 39 39 PHE H H 1 7.39 0.02 . 1 . . . . 50 . . . 6843 1 465 . 1 1 39 39 PHE HA H 1 5.44 0.02 . 1 . . . . 50 . . . 6843 1 466 . 1 1 39 39 PHE HB2 H 1 3.33 0.02 . 2 . . . . 50 . . . 6843 1 467 . 1 1 39 39 PHE HB3 H 1 2.80 0.02 . 2 . . . . 50 . . . 6843 1 468 . 1 1 39 39 PHE HD1 H 1 7.14 0.02 . 1 . . . . 50 . . . 6843 1 469 . 1 1 39 39 PHE HD2 H 1 7.14 0.02 . 1 . . . . 50 . . . 6843 1 470 . 1 1 39 39 PHE HE1 H 1 7.27 0.02 . 1 . . . . 50 . . . 6843 1 471 . 1 1 39 39 PHE HE2 H 1 7.27 0.02 . 1 . . . . 50 . . . 6843 1 472 . 1 1 39 39 PHE C C 13 174.87 0.15 . 1 . . . . 50 . . . 6843 1 473 . 1 1 39 39 PHE CA C 13 52.87 0.15 . 1 . . . . 50 . . . 6843 1 474 . 1 1 39 39 PHE CB C 13 41.48 0.15 . 1 . . . . 50 . . . 6843 1 475 . 1 1 39 39 PHE CD1 C 13 132.27 0.15 . 1 . . . . 50 . . . 6843 1 476 . 1 1 39 39 PHE CD2 C 13 132.27 0.15 . 1 . . . . 50 . . . 6843 1 477 . 1 1 39 39 PHE CE1 C 13 131.31 0.15 . 1 . . . . 50 . . . 6843 1 478 . 1 1 39 39 PHE CE2 C 13 131.31 0.15 . 1 . . . . 50 . . . 6843 1 479 . 1 1 39 39 PHE N N 15 117.53 0.15 . 1 . . . . 50 . . . 6843 1 480 . 1 1 40 40 SER H H 1 9.59 0.02 . 1 . . . . 51 . . . 6843 1 481 . 1 1 40 40 SER HA H 1 4.42 0.02 . 1 . . . . 51 . . . 6843 1 482 . 1 1 40 40 SER HB2 H 1 3.97 0.02 . 1 . . . . 51 . . . 6843 1 483 . 1 1 40 40 SER HB3 H 1 3.97 0.02 . 1 . . . . 51 . . . 6843 1 484 . 1 1 40 40 SER HG H 1 4.75 0.02 . 1 . . . . 51 . . . 6843 1 485 . 1 1 40 40 SER C C 13 175.40 0.15 . 1 . . . . 51 . . . 6843 1 486 . 1 1 40 40 SER CA C 13 55.67 0.15 . 1 . . . . 51 . . . 6843 1 487 . 1 1 40 40 SER CB C 13 66.63 0.15 . 1 . . . . 51 . . . 6843 1 488 . 1 1 40 40 SER N N 15 117.32 0.15 . 1 . . . . 51 . . . 6843 1 489 . 1 1 41 41 ALA H H 1 8.99 0.02 . 1 . . . . 52 . . . 6843 1 490 . 1 1 41 41 ALA HA H 1 4.05 0.02 . 1 . . . . 52 . . . 6843 1 491 . 1 1 41 41 ALA HB1 H 1 1.46 0.02 . 1 . . . . 52 . . . 6843 1 492 . 1 1 41 41 ALA HB2 H 1 1.46 0.02 . 1 . . . . 52 . . . 6843 1 493 . 1 1 41 41 ALA HB3 H 1 1.46 0.02 . 1 . . . . 52 . . . 6843 1 494 . 1 1 41 41 ALA C C 13 180.42 0.15 . 1 . . . . 52 . . . 6843 1 495 . 1 1 41 41 ALA CA C 13 55.12 0.15 . 1 . . . . 52 . . . 6843 1 496 . 1 1 41 41 ALA CB C 13 17.66 0.15 . 1 . . . . 52 . . . 6843 1 497 . 1 1 41 41 ALA N N 15 123.07 0.15 . 1 . . . . 52 . . . 6843 1 498 . 1 1 42 42 GLU H H 1 8.34 0.02 . 1 . . . . 53 . . . 6843 1 499 . 1 1 42 42 GLU HA H 1 3.99 0.02 . 1 . . . . 53 . . . 6843 1 500 . 1 1 42 42 GLU HB2 H 1 2.00 0.02 . 2 . . . . 53 . . . 6843 1 501 . 1 1 42 42 GLU HB3 H 1 1.89 0.02 . 2 . . . . 53 . . . 6843 1 502 . 1 1 42 42 GLU HG2 H 1 2.27 0.02 . 2 . . . . 53 . . . 6843 1 503 . 1 1 42 42 GLU HG3 H 1 2.22 0.02 . 2 . . . . 53 . . . 6843 1 504 . 1 1 42 42 GLU C C 13 178.56 0.15 . 1 . . . . 53 . . . 6843 1 505 . 1 1 42 42 GLU CA C 13 59.75 0.15 . 1 . . . . 53 . . . 6843 1 506 . 1 1 42 42 GLU CB C 13 29.00 0.15 . 1 . . . . 53 . . . 6843 1 507 . 1 1 42 42 GLU CG C 13 36.96 0.15 . 1 . . . . 53 . . . 6843 1 508 . 1 1 42 42 GLU N N 15 118.24 0.15 . 1 . . . . 53 . . . 6843 1 509 . 1 1 43 43 ASP H H 1 7.56 0.02 . 1 . . . . 54 . . . 6843 1 510 . 1 1 43 43 ASP HA H 1 4.04 0.02 . 1 . . . . 54 . . . 6843 1 511 . 1 1 43 43 ASP HB2 H 1 2.68 0.02 . 1 . . . . 54 . . . 6843 1 512 . 1 1 43 43 ASP HB3 H 1 2.68 0.02 . 1 . . . . 54 . . . 6843 1 513 . 1 1 43 43 ASP C C 13 177.59 0.15 . 1 . . . . 54 . . . 6843 1 514 . 1 1 43 43 ASP CA C 13 57.06 0.15 . 1 . . . . 54 . . . 6843 1 515 . 1 1 43 43 ASP CB C 13 40.28 0.15 . 1 . . . . 54 . . . 6843 1 516 . 1 1 43 43 ASP N N 15 120.95 0.15 . 1 . . . . 54 . . . 6843 1 517 . 1 1 44 44 ALA H H 1 7.78 0.02 . 1 . . . . 55 . . . 6843 1 518 . 1 1 44 44 ALA HA H 1 3.99 0.02 . 1 . . . . 55 . . . 6843 1 519 . 1 1 44 44 ALA HB1 H 1 1.61 0.02 . 1 . . . . 55 . . . 6843 1 520 . 1 1 44 44 ALA HB2 H 1 1.61 0.02 . 1 . . . . 55 . . . 6843 1 521 . 1 1 44 44 ALA HB3 H 1 1.61 0.02 . 1 . . . . 55 . . . 6843 1 522 . 1 1 44 44 ALA C C 13 177.09 0.15 . 1 . . . . 55 . . . 6843 1 523 . 1 1 44 44 ALA CA C 13 55.18 0.15 . 1 . . . . 55 . . . 6843 1 524 . 1 1 44 44 ALA CB C 13 18.39 0.15 . 1 . . . . 55 . . . 6843 1 525 . 1 1 44 44 ALA N N 15 118.74 0.15 . 1 . . . . 55 . . . 6843 1 526 . 1 1 45 45 GLU H H 1 8.11 0.02 . 1 . . . . 56 . . . 6843 1 527 . 1 1 45 45 GLU HA H 1 4.00 0.02 . 1 . . . . 56 . . . 6843 1 528 . 1 1 45 45 GLU HB2 H 1 2.10 0.02 . 2 . . . . 56 . . . 6843 1 529 . 1 1 45 45 GLU HB3 H 1 2.20 0.02 . 2 . . . . 56 . . . 6843 1 530 . 1 1 45 45 GLU HG2 H 1 2.36 0.02 . 2 . . . . 56 . . . 6843 1 531 . 1 1 45 45 GLU HG3 H 1 2.29 0.02 . 2 . . . . 56 . . . 6843 1 532 . 1 1 45 45 GLU C C 13 179.30 0.15 . 1 . . . . 56 . . . 6843 1 533 . 1 1 45 45 GLU CA C 13 59.20 0.15 . 1 . . . . 56 . . . 6843 1 534 . 1 1 45 45 GLU CB C 13 29.26 0.15 . 1 . . . . 56 . . . 6843 1 535 . 1 1 45 45 GLU CG C 13 36.09 0.15 . 1 . . . . 56 . . . 6843 1 536 . 1 1 45 45 GLU N N 15 119.81 0.15 . 1 . . . . 56 . . . 6843 1 537 . 1 1 46 46 ILE H H 1 7.89 0.02 . 1 . . . . 57 . . . 6843 1 538 . 1 1 46 46 ILE HA H 1 3.81 0.02 . 1 . . . . 57 . . . 6843 1 539 . 1 1 46 46 ILE HB H 1 2.07 0.02 . 1 . . . . 57 . . . 6843 1 540 . 1 1 46 46 ILE HG12 H 1 1.69 0.02 . 1 . . . . 57 . . . 6843 1 541 . 1 1 46 46 ILE HG13 H 1 1.17 0.02 . 1 . . . . 57 . . . 6843 1 542 . 1 1 46 46 ILE HG21 H 1 0.90 0.02 . 1 . . . . 57 . . . 6843 1 543 . 1 1 46 46 ILE HG22 H 1 0.90 0.02 . 1 . . . . 57 . . . 6843 1 544 . 1 1 46 46 ILE HG23 H 1 0.90 0.02 . 1 . . . . 57 . . . 6843 1 545 . 1 1 46 46 ILE HD11 H 1 0.82 0.02 . 1 . . . . 57 . . . 6843 1 546 . 1 1 46 46 ILE HD12 H 1 0.82 0.02 . 1 . . . . 57 . . . 6843 1 547 . 1 1 46 46 ILE HD13 H 1 0.82 0.02 . 1 . . . . 57 . . . 6843 1 548 . 1 1 46 46 ILE C C 13 179.04 0.15 . 1 . . . . 57 . . . 6843 1 549 . 1 1 46 46 ILE CA C 13 64.25 0.15 . 1 . . . . 57 . . . 6843 1 550 . 1 1 46 46 ILE CB C 13 37.38 0.15 . 1 . . . . 57 . . . 6843 1 551 . 1 1 46 46 ILE CG1 C 13 29.05 0.15 . 2 . . . . 57 . . . 6843 1 552 . 1 1 46 46 ILE CG2 C 13 17.39 0.15 . 1 . . . . 57 . . . 6843 1 553 . 1 1 46 46 ILE CD1 C 13 13.16 0.15 . 1 . . . . 57 . . . 6843 1 554 . 1 1 46 46 ILE N N 15 120.95 0.15 . 1 . . . . 57 . . . 6843 1 555 . 1 1 47 47 VAL H H 1 7.60 0.02 . 1 . . . . 58 . . . 6843 1 556 . 1 1 47 47 VAL HA H 1 3.69 0.02 . 1 . . . . 58 . . . 6843 1 557 . 1 1 47 47 VAL HB H 1 2.31 0.02 . 1 . . . . 58 . . . 6843 1 558 . 1 1 47 47 VAL HG11 H 1 1.05 0.02 . 2 . . . . 58 . . . 6843 1 559 . 1 1 47 47 VAL HG12 H 1 1.05 0.02 . 2 . . . . 58 . . . 6843 1 560 . 1 1 47 47 VAL HG13 H 1 1.05 0.02 . 2 . . . . 58 . . . 6843 1 561 . 1 1 47 47 VAL HG21 H 1 1.00 0.02 . 2 . . . . 58 . . . 6843 1 562 . 1 1 47 47 VAL HG22 H 1 1.00 0.02 . 2 . . . . 58 . . . 6843 1 563 . 1 1 47 47 VAL HG23 H 1 1.00 0.02 . 2 . . . . 58 . . . 6843 1 564 . 1 1 47 47 VAL C C 13 178.54 0.15 . 1 . . . . 58 . . . 6843 1 565 . 1 1 47 47 VAL CA C 13 66.76 0.15 . 1 . . . . 58 . . . 6843 1 566 . 1 1 47 47 VAL CB C 13 31.66 0.15 . 1 . . . . 58 . . . 6843 1 567 . 1 1 47 47 VAL CG1 C 13 23.62 0.15 . 1 . . . . 58 . . . 6843 1 568 . 1 1 47 47 VAL CG2 C 13 21.67 0.15 . 1 . . . . 58 . . . 6843 1 569 . 1 1 47 47 VAL N N 15 120.06 0.15 . 1 . . . . 58 . . . 6843 1 570 . 1 1 48 48 CYS H H 1 8.39 0.02 . 1 . . . . 59 . . . 6843 1 571 . 1 1 48 48 CYS HA H 1 4.05 0.02 . 1 . . . . 59 . . . 6843 1 572 . 1 1 48 48 CYS HB2 H 1 3.08 0.02 . 1 . . . . 59 . . . 6843 1 573 . 1 1 48 48 CYS HB3 H 1 3.08 0.02 . 1 . . . . 59 . . . 6843 1 574 . 1 1 48 48 CYS CA C 13 62.55 0.15 . 1 . . . . 59 . . . 6843 1 575 . 1 1 48 48 CYS CB C 13 26.61 0.15 . 1 . . . . 59 . . . 6843 1 576 . 1 1 48 48 CYS N N 15 117.75 0.15 . 1 . . . . 59 . . . 6843 1 577 . 1 1 49 49 ALA H H 1 7.43 0.02 . 1 . . . . 60 . . . 6843 1 578 . 1 1 49 49 ALA HA H 1 4.23 0.02 . 1 . . . . 60 . . . 6843 1 579 . 1 1 49 49 ALA HB1 H 1 1.51 0.02 . 1 . . . . 60 . . . 6843 1 580 . 1 1 49 49 ALA HB2 H 1 1.51 0.02 . 1 . . . . 60 . . . 6843 1 581 . 1 1 49 49 ALA HB3 H 1 1.51 0.02 . 1 . . . . 60 . . . 6843 1 582 . 1 1 49 49 ALA C C 13 178.56 0.15 . 1 . . . . 60 . . . 6843 1 583 . 1 1 49 49 ALA CA C 13 52.63 0.15 . 1 . . . . 60 . . . 6843 1 584 . 1 1 49 49 ALA CB C 13 18.68 0.15 . 1 . . . . 60 . . . 6843 1 585 . 1 1 49 49 ALA N N 15 118.31 0.15 . 1 . . . . 60 . . . 6843 1 586 . 1 1 50 50 CYS H H 1 7.56 0.02 . 1 . . . . 61 . . . 6843 1 587 . 1 1 50 50 CYS HA H 1 4.69 0.02 . 1 . . . . 61 . . . 6843 1 588 . 1 1 50 50 CYS CA C 13 58.18 0.15 . 1 . . . . 61 . . . 6843 1 589 . 1 1 50 50 CYS CB C 13 27.16 0.15 . 1 . . . . 61 . . . 6843 1 590 . 1 1 50 50 CYS N N 15 120.24 0.15 . 1 . . . . 61 . . . 6843 1 591 . 1 1 51 51 PRO HA H 1 4.46 0.02 . 1 . . . . 62 . . . 6843 1 592 . 1 1 51 51 PRO HB2 H 1 2.13 0.02 . 2 . . . . 62 . . . 6843 1 593 . 1 1 51 51 PRO HB3 H 1 2.39 0.02 . 2 . . . . 62 . . . 6843 1 594 . 1 1 51 51 PRO HG2 H 1 2.14 0.02 . 1 . . . . 62 . . . 6843 1 595 . 1 1 51 51 PRO HG3 H 1 2.14 0.02 . 1 . . . . 62 . . . 6843 1 596 . 1 1 51 51 PRO HD2 H 1 4.00 0.02 . 2 . . . . 62 . . . 6843 1 597 . 1 1 51 51 PRO HD3 H 1 3.86 0.02 . 2 . . . . 62 . . . 6843 1 598 . 1 1 51 51 PRO C C 13 177.32 0.15 . 1 . . . . 62 . . . 6843 1 599 . 1 1 51 51 PRO CA C 13 65.34 0.15 . 1 . . . . 62 . . . 6843 1 600 . 1 1 51 51 PRO CB C 13 32.98 0.15 . 1 . . . . 62 . . . 6843 1 601 . 1 1 51 51 PRO CG C 13 27.51 0.15 . 1 . . . . 62 . . . 6843 1 602 . 1 1 51 51 PRO CD C 13 51.18 0.15 . 1 . . . . 62 . . . 6843 1 603 . 1 1 52 52 THR H H 1 7.27 0.02 . 1 . . . . 63 . . . 6843 1 604 . 1 1 52 52 THR HA H 1 4.95 0.02 . 1 . . . . 63 . . . 6843 1 605 . 1 1 52 52 THR HB H 1 4.48 0.02 . 1 . . . . 63 . . . 6843 1 606 . 1 1 52 52 THR HG21 H 1 1.27 0.02 . 1 . . . . 63 . . . 6843 1 607 . 1 1 52 52 THR HG22 H 1 1.27 0.02 . 1 . . . . 63 . . . 6843 1 608 . 1 1 52 52 THR HG23 H 1 1.27 0.02 . 1 . . . . 63 . . . 6843 1 609 . 1 1 52 52 THR C C 13 174.44 0.15 . 1 . . . . 63 . . . 6843 1 610 . 1 1 52 52 THR CA C 13 58.98 0.15 . 1 . . . . 63 . . . 6843 1 611 . 1 1 52 52 THR CB C 13 72.53 0.15 . 1 . . . . 63 . . . 6843 1 612 . 1 1 52 52 THR CG2 C 13 21.36 0.15 . 1 . . . . 63 . . . 6843 1 613 . 1 1 52 52 THR N N 15 106.00 0.15 . 1 . . . . 63 . . . 6843 1 614 . 1 1 53 53 GLN H H 1 9.36 0.02 . 1 . . . . 64 . . . 6843 1 615 . 1 1 53 53 GLN HA H 1 4.74 0.02 . 1 . . . . 64 . . . 6843 1 616 . 1 1 53 53 GLN CA C 13 60.41 0.15 . 1 . . . . 64 . . . 6843 1 617 . 1 1 53 53 GLN CB C 13 25.70 0.15 . 1 . . . . 64 . . . 6843 1 618 . 1 1 53 53 GLN N N 15 120.66 0.15 . 1 . . . . 64 . . . 6843 1 619 . 1 1 54 54 PRO HA H 1 4.32 0.02 . 1 . . . . 65 . . . 6843 1 620 . 1 1 54 54 PRO HB2 H 1 2.02 0.02 . 2 . . . . 65 . . . 6843 1 621 . 1 1 54 54 PRO HB3 H 1 1.72 0.02 . 2 . . . . 65 . . . 6843 1 622 . 1 1 54 54 PRO HG2 H 1 2.07 0.02 . 2 . . . . 65 . . . 6843 1 623 . 1 1 54 54 PRO HG3 H 1 1.96 0.02 . 2 . . . . 65 . . . 6843 1 624 . 1 1 54 54 PRO HD2 H 1 3.79 0.02 . 1 . . . . 65 . . . 6843 1 625 . 1 1 54 54 PRO HD3 H 1 3.79 0.02 . 1 . . . . 65 . . . 6843 1 626 . 1 1 54 54 PRO C C 13 178.69 0.15 . 1 . . . . 65 . . . 6843 1 627 . 1 1 54 54 PRO CA C 13 66.22 0.15 . 1 . . . . 65 . . . 6843 1 628 . 1 1 54 54 PRO CB C 13 31.12 0.15 . 1 . . . . 65 . . . 6843 1 629 . 1 1 54 54 PRO CG C 13 28.44 0.15 . 1 . . . . 65 . . . 6843 1 630 . 1 1 54 54 PRO CD C 13 49.73 0.15 . 1 . . . . 65 . . . 6843 1 631 . 1 1 55 55 ASP H H 1 7.13 0.02 . 1 . . . . 66 . . . 6843 1 632 . 1 1 55 55 ASP HA H 1 4.44 0.02 . 1 . . . . 66 . . . 6843 1 633 . 1 1 55 55 ASP HB2 H 1 2.81 0.02 . 2 . . . . 66 . . . 6843 1 634 . 1 1 55 55 ASP HB3 H 1 2.70 0.02 . 2 . . . . 66 . . . 6843 1 635 . 1 1 55 55 ASP C C 13 179.13 0.15 . 1 . . . . 66 . . . 6843 1 636 . 1 1 55 55 ASP CA C 13 57.38 0.15 . 1 . . . . 66 . . . 6843 1 637 . 1 1 55 55 ASP CB C 13 41.34 0.15 . 1 . . . . 66 . . . 6843 1 638 . 1 1 55 55 ASP N N 15 114.04 0.15 . 1 . . . . 66 . . . 6843 1 639 . 1 1 56 56 LYS H H 1 8.26 0.02 . 1 . . . . 67 . . . 6843 1 640 . 1 1 56 56 LYS HA H 1 4.13 0.02 . 1 . . . . 67 . . . 6843 1 641 . 1 1 56 56 LYS HB2 H 1 2.34 0.02 . 2 . . . . 67 . . . 6843 1 642 . 1 1 56 56 LYS HB3 H 1 1.65 0.02 . 2 . . . . 67 . . . 6843 1 643 . 1 1 56 56 LYS HG2 H 1 1.56 0.02 . 2 . . . . 67 . . . 6843 1 644 . 1 1 56 56 LYS HG3 H 1 0.88 0.02 . 2 . . . . 67 . . . 6843 1 645 . 1 1 56 56 LYS HD2 H 1 1.66 0.02 . 1 . . . . 67 . . . 6843 1 646 . 1 1 56 56 LYS HD3 H 1 1.66 0.02 . 1 . . . . 67 . . . 6843 1 647 . 1 1 56 56 LYS HE2 H 1 3.04 0.02 . 2 . . . . 67 . . . 6843 1 648 . 1 1 56 56 LYS HE3 H 1 2.87 0.02 . 2 . . . . 67 . . . 6843 1 649 . 1 1 56 56 LYS C C 13 178.38 0.15 . 1 . . . . 67 . . . 6843 1 650 . 1 1 56 56 LYS CA C 13 60.65 0.15 . 1 . . . . 67 . . . 6843 1 651 . 1 1 56 56 LYS CB C 13 33.65 0.15 . 1 . . . . 67 . . . 6843 1 652 . 1 1 56 56 LYS CG C 13 25.15 0.15 . 1 . . . . 67 . . . 6843 1 653 . 1 1 56 56 LYS CD C 13 29.00 0.15 . 1 . . . . 67 . . . 6843 1 654 . 1 1 56 56 LYS CE C 13 43.09 0.15 . 1 . . . . 67 . . . 6843 1 655 . 1 1 56 56 LYS N N 15 121.79 0.15 . 1 . . . . 67 . . . 6843 1 656 . 1 1 57 57 VAL H H 1 8.46 0.02 . 1 . . . . 68 . . . 6843 1 657 . 1 1 57 57 VAL HA H 1 3.40 0.02 . 1 . . . . 68 . . . 6843 1 658 . 1 1 57 57 VAL HB H 1 2.19 0.02 . 1 . . . . 68 . . . 6843 1 659 . 1 1 57 57 VAL HG11 H 1 1.08 0.02 . 2 . . . . 68 . . . 6843 1 660 . 1 1 57 57 VAL HG12 H 1 1.08 0.02 . 2 . . . . 68 . . . 6843 1 661 . 1 1 57 57 VAL HG13 H 1 1.08 0.02 . 2 . . . . 68 . . . 6843 1 662 . 1 1 57 57 VAL HG21 H 1 0.82 0.02 . 2 . . . . 68 . . . 6843 1 663 . 1 1 57 57 VAL HG22 H 1 0.82 0.02 . 2 . . . . 68 . . . 6843 1 664 . 1 1 57 57 VAL HG23 H 1 0.82 0.02 . 2 . . . . 68 . . . 6843 1 665 . 1 1 57 57 VAL C C 13 177.70 0.15 . 1 . . . . 68 . . . 6843 1 666 . 1 1 57 57 VAL CA C 13 67.40 0.15 . 1 . . . . 68 . . . 6843 1 667 . 1 1 57 57 VAL CB C 13 31.28 0.15 . 1 . . . . 68 . . . 6843 1 668 . 1 1 57 57 VAL CG1 C 13 23.53 0.15 . 1 . . . . 68 . . . 6843 1 669 . 1 1 57 57 VAL CG2 C 13 22.50 0.15 . 1 . . . . 68 . . . 6843 1 670 . 1 1 57 57 VAL N N 15 118.17 0.15 . 1 . . . . 68 . . . 6843 1 671 . 1 1 58 58 ARG H H 1 8.21 0.02 . 1 . . . . 69 . . . 6843 1 672 . 1 1 58 58 ARG HA H 1 3.55 0.02 . 1 . . . . 69 . . . 6843 1 673 . 1 1 58 58 ARG HB2 H 1 1.90 0.02 . 2 . . . . 69 . . . 6843 1 674 . 1 1 58 58 ARG HB3 H 1 1.86 0.02 . 2 . . . . 69 . . . 6843 1 675 . 1 1 58 58 ARG HG2 H 1 1.36 0.02 . 1 . . . . 69 . . . 6843 1 676 . 1 1 58 58 ARG HG3 H 1 1.36 0.02 . 1 . . . . 69 . . . 6843 1 677 . 1 1 58 58 ARG HD2 H 1 3.26 0.02 . 2 . . . . 69 . . . 6843 1 678 . 1 1 58 58 ARG HD3 H 1 3.16 0.02 . 2 . . . . 69 . . . 6843 1 679 . 1 1 58 58 ARG C C 13 177.22 0.15 . 1 . . . . 69 . . . 6843 1 680 . 1 1 58 58 ARG CA C 13 60.87 0.15 . 1 . . . . 69 . . . 6843 1 681 . 1 1 58 58 ARG CB C 13 30.40 0.15 . 1 . . . . 69 . . . 6843 1 682 . 1 1 58 58 ARG CG C 13 26.44 0.15 . 1 . . . . 69 . . . 6843 1 683 . 1 1 58 58 ARG CD C 13 43.25 0.15 . 1 . . . . 69 . . . 6843 1 684 . 1 1 58 58 ARG N N 15 117.72 0.15 . 1 . . . . 69 . . . 6843 1 685 . 1 1 59 59 LYS H H 1 7.86 0.02 . 1 . . . . 70 . . . 6843 1 686 . 1 1 59 59 LYS HA H 1 4.16 0.02 . 1 . . . . 70 . . . 6843 1 687 . 1 1 59 59 LYS HB2 H 1 2.11 0.02 . 2 . . . . 70 . . . 6843 1 688 . 1 1 59 59 LYS HB3 H 1 2.04 0.02 . 2 . . . . 70 . . . 6843 1 689 . 1 1 59 59 LYS HG2 H 1 1.42 0.02 . 2 . . . . 70 . . . 6843 1 690 . 1 1 59 59 LYS HG3 H 1 1.31 0.02 . 2 . . . . 70 . . . 6843 1 691 . 1 1 59 59 LYS HD2 H 1 1.64 0.02 . 2 . . . . 70 . . . 6843 1 692 . 1 1 59 59 LYS HD3 H 1 1.80 0.02 . 2 . . . . 70 . . . 6843 1 693 . 1 1 59 59 LYS HE2 H 1 2.93 0.02 . 1 . . . . 70 . . . 6843 1 694 . 1 1 59 59 LYS HE3 H 1 2.93 0.02 . 1 . . . . 70 . . . 6843 1 695 . 1 1 59 59 LYS C C 13 178.49 0.15 . 1 . . . . 70 . . . 6843 1 696 . 1 1 59 59 LYS CA C 13 56.85 0.15 . 1 . . . . 70 . . . 6843 1 697 . 1 1 59 59 LYS CB C 13 30.72 0.15 . 1 . . . . 70 . . . 6843 1 698 . 1 1 59 59 LYS CG C 13 24.42 0.15 . 1 . . . . 70 . . . 6843 1 699 . 1 1 59 59 LYS CD C 13 26.56 0.15 . 1 . . . . 70 . . . 6843 1 700 . 1 1 59 59 LYS CE C 13 42.00 0.15 . 1 . . . . 70 . . . 6843 1 701 . 1 1 59 59 LYS N N 15 117.25 0.15 . 1 . . . . 70 . . . 6843 1 702 . 1 1 60 60 ILE H H 1 8.71 0.02 . 1 . . . . 71 . . . 6843 1 703 . 1 1 60 60 ILE HA H 1 3.62 0.02 . 1 . . . . 71 . . . 6843 1 704 . 1 1 60 60 ILE HB H 1 2.04 0.02 . 1 . . . . 71 . . . 6843 1 705 . 1 1 60 60 ILE HG12 H 1 1.66 0.02 . 1 . . . . 71 . . . 6843 1 706 . 1 1 60 60 ILE HG13 H 1 1.66 0.02 . 1 . . . . 71 . . . 6843 1 707 . 1 1 60 60 ILE HG21 H 1 0.74 0.02 . 1 . . . . 71 . . . 6843 1 708 . 1 1 60 60 ILE HG22 H 1 0.74 0.02 . 1 . . . . 71 . . . 6843 1 709 . 1 1 60 60 ILE HG23 H 1 0.74 0.02 . 1 . . . . 71 . . . 6843 1 710 . 1 1 60 60 ILE HD11 H 1 0.87 0.02 . 1 . . . . 71 . . . 6843 1 711 . 1 1 60 60 ILE HD12 H 1 0.87 0.02 . 1 . . . . 71 . . . 6843 1 712 . 1 1 60 60 ILE HD13 H 1 0.87 0.02 . 1 . . . . 71 . . . 6843 1 713 . 1 1 60 60 ILE C C 13 177.27 0.15 . 1 . . . . 71 . . . 6843 1 714 . 1 1 60 60 ILE CA C 13 66.41 0.15 . 1 . . . . 71 . . . 6843 1 715 . 1 1 60 60 ILE CB C 13 38.17 0.15 . 1 . . . . 71 . . . 6843 1 716 . 1 1 60 60 ILE CG1 C 13 26.62 0.15 . 2 . . . . 71 . . . 6843 1 717 . 1 1 60 60 ILE CG2 C 13 17.63 0.15 . 1 . . . . 71 . . . 6843 1 718 . 1 1 60 60 ILE CD1 C 13 14.50 0.15 . 1 . . . . 71 . . . 6843 1 719 . 1 1 60 60 ILE N N 15 119.44 0.15 . 1 . . . . 71 . . . 6843 1 720 . 1 1 61 61 LEU H H 1 8.48 0.02 . 1 . . . . 72 . . . 6843 1 721 . 1 1 61 61 LEU HA H 1 3.54 0.02 . 1 . . . . 72 . . . 6843 1 722 . 1 1 61 61 LEU HB2 H 1 1.86 0.02 . 2 . . . . 72 . . . 6843 1 723 . 1 1 61 61 LEU HB3 H 1 1.29 0.02 . 2 . . . . 72 . . . 6843 1 724 . 1 1 61 61 LEU HG H 1 0.73 0.02 . 1 . . . . 72 . . . 6843 1 725 . 1 1 61 61 LEU HD11 H 1 0.82 0.02 . 2 . . . . 72 . . . 6843 1 726 . 1 1 61 61 LEU HD12 H 1 0.82 0.02 . 2 . . . . 72 . . . 6843 1 727 . 1 1 61 61 LEU HD13 H 1 0.82 0.02 . 2 . . . . 72 . . . 6843 1 728 . 1 1 61 61 LEU HD21 H 1 0.63 0.02 . 2 . . . . 72 . . . 6843 1 729 . 1 1 61 61 LEU HD22 H 1 0.63 0.02 . 2 . . . . 72 . . . 6843 1 730 . 1 1 61 61 LEU HD23 H 1 0.63 0.02 . 2 . . . . 72 . . . 6843 1 731 . 1 1 61 61 LEU C C 13 178.62 0.15 . 1 . . . . 72 . . . 6843 1 732 . 1 1 61 61 LEU CA C 13 57.74 0.15 . 1 . . . . 72 . . . 6843 1 733 . 1 1 61 61 LEU CB C 13 40.58 0.15 . 1 . . . . 72 . . . 6843 1 734 . 1 1 61 61 LEU CG C 13 26.80 0.15 . 1 . . . . 72 . . . 6843 1 735 . 1 1 61 61 LEU CD1 C 13 27.18 0.15 . 1 . . . . 72 . . . 6843 1 736 . 1 1 61 61 LEU CD2 C 13 23.69 0.15 . 1 . . . . 72 . . . 6843 1 737 . 1 1 61 61 LEU N N 15 118.44 0.15 . 1 . . . . 72 . . . 6843 1 738 . 1 1 62 62 ASP H H 1 8.30 0.02 . 1 . . . . 73 . . . 6843 1 739 . 1 1 62 62 ASP HA H 1 4.23 0.02 . 1 . . . . 73 . . . 6843 1 740 . 1 1 62 62 ASP HB2 H 1 2.90 0.02 . 2 . . . . 73 . . . 6843 1 741 . 1 1 62 62 ASP HB3 H 1 2.66 0.02 . 2 . . . . 73 . . . 6843 1 742 . 1 1 62 62 ASP C C 13 179.92 0.15 . 1 . . . . 73 . . . 6843 1 743 . 1 1 62 62 ASP CA C 13 57.35 0.15 . 1 . . . . 73 . . . 6843 1 744 . 1 1 62 62 ASP CB C 13 39.92 0.15 . 1 . . . . 73 . . . 6843 1 745 . 1 1 62 62 ASP N N 15 120.06 0.15 . 1 . . . . 73 . . . 6843 1 746 . 1 1 63 63 LEU H H 1 8.55 0.02 . 1 . . . . 74 . . . 6843 1 747 . 1 1 63 63 LEU HA H 1 4.00 0.02 . 1 . . . . 74 . . . 6843 1 748 . 1 1 63 63 LEU HB2 H 1 2.08 0.02 . 2 . . . . 74 . . . 6843 1 749 . 1 1 63 63 LEU HB3 H 1 0.87 0.02 . 2 . . . . 74 . . . 6843 1 750 . 1 1 63 63 LEU HG H 1 1.68 0.02 . 1 . . . . 74 . . . 6843 1 751 . 1 1 63 63 LEU HD11 H 1 0.45 0.02 . 2 . . . . 74 . . . 6843 1 752 . 1 1 63 63 LEU HD12 H 1 0.45 0.02 . 2 . . . . 74 . . . 6843 1 753 . 1 1 63 63 LEU HD13 H 1 0.45 0.02 . 2 . . . . 74 . . . 6843 1 754 . 1 1 63 63 LEU HD21 H 1 0.65 0.02 . 2 . . . . 74 . . . 6843 1 755 . 1 1 63 63 LEU HD22 H 1 0.65 0.02 . 2 . . . . 74 . . . 6843 1 756 . 1 1 63 63 LEU HD23 H 1 0.65 0.02 . 2 . . . . 74 . . . 6843 1 757 . 1 1 63 63 LEU C C 13 180.10 0.15 . 1 . . . . 74 . . . 6843 1 758 . 1 1 63 63 LEU CA C 13 57.58 0.15 . 1 . . . . 74 . . . 6843 1 759 . 1 1 63 63 LEU CB C 13 43.04 0.15 . 1 . . . . 74 . . . 6843 1 760 . 1 1 63 63 LEU CG C 13 26.45 0.15 . 1 . . . . 74 . . . 6843 1 761 . 1 1 63 63 LEU CD1 C 13 26.13 0.15 . 1 . . . . 74 . . . 6843 1 762 . 1 1 63 63 LEU CD2 C 13 22.47 0.15 . 1 . . . . 74 . . . 6843 1 763 . 1 1 63 63 LEU N N 15 121.67 0.15 . 1 . . . . 74 . . . 6843 1 764 . 1 1 64 64 VAL H H 1 9.07 0.02 . 1 . . . . 75 . . . 6843 1 765 . 1 1 64 64 VAL HA H 1 3.46 0.02 . 1 . . . . 75 . . . 6843 1 766 . 1 1 64 64 VAL HB H 1 1.87 0.02 . 1 . . . . 75 . . . 6843 1 767 . 1 1 64 64 VAL HG11 H 1 0.68 0.02 . 2 . . . . 75 . . . 6843 1 768 . 1 1 64 64 VAL HG12 H 1 0.68 0.02 . 2 . . . . 75 . . . 6843 1 769 . 1 1 64 64 VAL HG13 H 1 0.68 0.02 . 2 . . . . 75 . . . 6843 1 770 . 1 1 64 64 VAL HG21 H 1 0.69 0.02 . 2 . . . . 75 . . . 6843 1 771 . 1 1 64 64 VAL HG22 H 1 0.69 0.02 . 2 . . . . 75 . . . 6843 1 772 . 1 1 64 64 VAL HG23 H 1 0.69 0.02 . 2 . . . . 75 . . . 6843 1 773 . 1 1 64 64 VAL C C 13 177.37 0.15 . 1 . . . . 75 . . . 6843 1 774 . 1 1 64 64 VAL CA C 13 67.21 0.15 . 1 . . . . 75 . . . 6843 1 775 . 1 1 64 64 VAL CB C 13 31.56 0.15 . 1 . . . . 75 . . . 6843 1 776 . 1 1 64 64 VAL CG1 C 13 22.99 0.15 . 1 . . . . 75 . . . 6843 1 777 . 1 1 64 64 VAL CG2 C 13 22.06 0.15 . 1 . . . . 75 . . . 6843 1 778 . 1 1 64 64 VAL N N 15 119.95 0.15 . 1 . . . . 75 . . . 6843 1 779 . 1 1 65 65 GLN H H 1 8.30 0.02 . 1 . . . . 76 . . . 6843 1 780 . 1 1 65 65 GLN HA H 1 3.83 0.02 . 1 . . . . 76 . . . 6843 1 781 . 1 1 65 65 GLN HB2 H 1 2.09 0.02 . 2 . . . . 76 . . . 6843 1 782 . 1 1 65 65 GLN HB3 H 1 2.02 0.02 . 2 . . . . 76 . . . 6843 1 783 . 1 1 65 65 GLN HG2 H 1 2.46 0.02 . 2 . . . . 76 . . . 6843 1 784 . 1 1 65 65 GLN HG3 H 1 2.27 0.02 . 2 . . . . 76 . . . 6843 1 785 . 1 1 65 65 GLN C C 13 179.17 0.15 . 1 . . . . 76 . . . 6843 1 786 . 1 1 65 65 GLN CA C 13 58.69 0.15 . 1 . . . . 76 . . . 6843 1 787 . 1 1 65 65 GLN CB C 13 28.69 0.15 . 1 . . . . 76 . . . 6843 1 788 . 1 1 65 65 GLN CG C 13 35.24 0.15 . 1 . . . . 76 . . . 6843 1 789 . 1 1 65 65 GLN N N 15 115.61 0.15 . 1 . . . . 76 . . . 6843 1 790 . 1 1 66 66 SER H H 1 7.74 0.02 . 1 . . . . 77 . . . 6843 1 791 . 1 1 66 66 SER HA H 1 4.25 0.02 . 1 . . . . 77 . . . 6843 1 792 . 1 1 66 66 SER HB2 H 1 4.04 0.02 . 1 . . . . 77 . . . 6843 1 793 . 1 1 66 66 SER HB3 H 1 4.04 0.02 . 1 . . . . 77 . . . 6843 1 794 . 1 1 66 66 SER C C 13 175.73 0.15 . 1 . . . . 77 . . . 6843 1 795 . 1 1 66 66 SER CA C 13 60.73 0.15 . 1 . . . . 77 . . . 6843 1 796 . 1 1 66 66 SER CB C 13 63.08 0.15 . 1 . . . . 77 . . . 6843 1 797 . 1 1 66 66 SER N N 15 113.64 0.15 . 1 . . . . 77 . . . 6843 1 798 . 1 1 67 67 LYS H H 1 7.82 0.02 . 1 . . . . 78 . . . 6843 1 799 . 1 1 67 67 LYS HA H 1 4.27 0.02 . 1 . . . . 78 . . . 6843 1 800 . 1 1 67 67 LYS HB2 H 1 2.18 0.02 . 2 . . . . 78 . . . 6843 1 801 . 1 1 67 67 LYS HB3 H 1 1.88 0.02 . 2 . . . . 78 . . . 6843 1 802 . 1 1 67 67 LYS HG2 H 1 1.47 0.02 . 1 . . . . 78 . . . 6843 1 803 . 1 1 67 67 LYS HG3 H 1 1.47 0.02 . 1 . . . . 78 . . . 6843 1 804 . 1 1 67 67 LYS HD2 H 1 1.94 0.02 . 1 . . . . 78 . . . 6843 1 805 . 1 1 67 67 LYS HD3 H 1 1.94 0.02 . 1 . . . . 78 . . . 6843 1 806 . 1 1 67 67 LYS HE2 H 1 3.10 0.02 . 1 . . . . 78 . . . 6843 1 807 . 1 1 67 67 LYS HE3 H 1 3.10 0.02 . 1 . . . . 78 . . . 6843 1 808 . 1 1 67 67 LYS C C 13 178.19 0.15 . 1 . . . . 78 . . . 6843 1 809 . 1 1 67 67 LYS CA C 13 57.24 0.15 . 1 . . . . 78 . . . 6843 1 810 . 1 1 67 67 LYS CB C 13 33.07 0.15 . 1 . . . . 78 . . . 6843 1 811 . 1 1 67 67 LYS CG C 13 26.44 0.15 . 1 . . . . 78 . . . 6843 1 812 . 1 1 67 67 LYS CD C 13 29.77 0.15 . 1 . . . . 78 . . . 6843 1 813 . 1 1 67 67 LYS CE C 13 42.50 0.15 . 1 . . . . 78 . . . 6843 1 814 . 1 1 67 67 LYS N N 15 121.78 0.15 . 1 . . . . 78 . . . 6843 1 815 . 1 1 68 68 GLY H H 1 7.54 0.02 . 1 . . . . 79 . . . 6843 1 816 . 1 1 68 68 GLY HA2 H 1 4.71 0.02 . 2 . . . . 79 . . . 6843 1 817 . 1 1 68 68 GLY HA3 H 1 3.78 0.02 . 2 . . . . 79 . . . 6843 1 818 . 1 1 68 68 GLY C C 13 174.66 0.15 . 1 . . . . 79 . . . 6843 1 819 . 1 1 68 68 GLY CA C 13 44.56 0.15 . 1 . . . . 79 . . . 6843 1 820 . 1 1 68 68 GLY N N 15 106.16 0.15 . 1 . . . . 79 . . . 6843 1 821 . 1 1 69 69 GLU H H 1 8.97 0.02 . 1 . . . . 80 . . . 6843 1 822 . 1 1 69 69 GLU HA H 1 4.34 0.02 . 1 . . . . 80 . . . 6843 1 823 . 1 1 69 69 GLU HB2 H 1 2.10 0.02 . 2 . . . . 80 . . . 6843 1 824 . 1 1 69 69 GLU HB3 H 1 1.96 0.02 . 2 . . . . 80 . . . 6843 1 825 . 1 1 69 69 GLU HG2 H 1 2.65 0.02 . 2 . . . . 80 . . . 6843 1 826 . 1 1 69 69 GLU HG3 H 1 2.46 0.02 . 2 . . . . 80 . . . 6843 1 827 . 1 1 69 69 GLU C C 13 177.83 0.15 . 1 . . . . 80 . . . 6843 1 828 . 1 1 69 69 GLU CA C 13 59.06 0.15 . 1 . . . . 80 . . . 6843 1 829 . 1 1 69 69 GLU CB C 13 30.30 0.15 . 1 . . . . 80 . . . 6843 1 830 . 1 1 69 69 GLU CG C 13 34.90 0.15 . 1 . . . . 80 . . . 6843 1 831 . 1 1 69 69 GLU N N 15 123.80 0.15 . 1 . . . . 80 . . . 6843 1 832 . 1 1 70 70 GLU H H 1 8.69 0.02 . 1 . . . . 81 . . . 6843 1 833 . 1 1 70 70 GLU HA H 1 4.15 0.02 . 1 . . . . 81 . . . 6843 1 834 . 1 1 70 70 GLU HB2 H 1 2.40 0.02 . 2 . . . . 81 . . . 6843 1 835 . 1 1 70 70 GLU HB3 H 1 2.24 0.02 . 2 . . . . 81 . . . 6843 1 836 . 1 1 70 70 GLU HG2 H 1 1.99 0.02 . 1 . . . . 81 . . . 6843 1 837 . 1 1 70 70 GLU HG3 H 1 1.99 0.02 . 1 . . . . 81 . . . 6843 1 838 . 1 1 70 70 GLU C C 13 179.34 0.15 . 1 . . . . 81 . . . 6843 1 839 . 1 1 70 70 GLU CA C 13 59.39 0.15 . 1 . . . . 81 . . . 6843 1 840 . 1 1 70 70 GLU CB C 13 28.85 0.15 . 1 . . . . 81 . . . 6843 1 841 . 1 1 70 70 GLU CG C 13 36.14 0.15 . 1 . . . . 81 . . . 6843 1 842 . 1 1 70 70 GLU N N 15 120.14 0.15 . 1 . . . . 81 . . . 6843 1 843 . 1 1 71 71 VAL H H 1 7.38 0.02 . 1 . . . . 82 . . . 6843 1 844 . 1 1 71 71 VAL HA H 1 3.22 0.02 . 1 . . . . 82 . . . 6843 1 845 . 1 1 71 71 VAL HB H 1 1.93 0.02 . 1 . . . . 82 . . . 6843 1 846 . 1 1 71 71 VAL HG11 H 1 0.79 0.02 . 2 . . . . 82 . . . 6843 1 847 . 1 1 71 71 VAL HG12 H 1 0.79 0.02 . 2 . . . . 82 . . . 6843 1 848 . 1 1 71 71 VAL HG13 H 1 0.79 0.02 . 2 . . . . 82 . . . 6843 1 849 . 1 1 71 71 VAL HG21 H 1 0.89 0.02 . 2 . . . . 82 . . . 6843 1 850 . 1 1 71 71 VAL HG22 H 1 0.89 0.02 . 2 . . . . 82 . . . 6843 1 851 . 1 1 71 71 VAL HG23 H 1 0.89 0.02 . 2 . . . . 82 . . . 6843 1 852 . 1 1 71 71 VAL C C 13 178.12 0.15 . 1 . . . . 82 . . . 6843 1 853 . 1 1 71 71 VAL CA C 13 65.51 0.15 . 1 . . . . 82 . . . 6843 1 854 . 1 1 71 71 VAL CB C 13 30.15 0.15 . 1 . . . . 82 . . . 6843 1 855 . 1 1 71 71 VAL CG1 C 13 23.43 0.15 . 1 . . . . 82 . . . 6843 1 856 . 1 1 71 71 VAL CG2 C 13 21.98 0.15 . 1 . . . . 82 . . . 6843 1 857 . 1 1 71 71 VAL N N 15 118.85 0.15 . 1 . . . . 82 . . . 6843 1 858 . 1 1 72 72 SER H H 1 8.08 0.02 . 1 . . . . 83 . . . 6843 1 859 . 1 1 72 72 SER HA H 1 3.98 0.02 . 1 . . . . 83 . . . 6843 1 860 . 1 1 72 72 SER HB2 H 1 3.43 0.02 . 1 . . . . 83 . . . 6843 1 861 . 1 1 72 72 SER HB3 H 1 3.43 0.02 . 1 . . . . 83 . . . 6843 1 862 . 1 1 72 72 SER C C 13 174.99 0.15 . 1 . . . . 83 . . . 6843 1 863 . 1 1 72 72 SER CA C 13 63.45 0.15 . 1 . . . . 83 . . . 6843 1 864 . 1 1 72 72 SER CB C 13 62.59 0.15 . 1 . . . . 83 . . . 6843 1 865 . 1 1 72 72 SER N N 15 117.87 0.15 . 1 . . . . 83 . . . 6843 1 866 . 1 1 73 73 GLU H H 1 8.41 0.02 . 1 . . . . 84 . . . 6843 1 867 . 1 1 73 73 GLU HA H 1 3.57 0.02 . 1 . . . . 84 . . . 6843 1 868 . 1 1 73 73 GLU HB2 H 1 1.99 0.02 . 2 . . . . 84 . . . 6843 1 869 . 1 1 73 73 GLU HB3 H 1 1.53 0.02 . 2 . . . . 84 . . . 6843 1 870 . 1 1 73 73 GLU HG2 H 1 2.34 0.02 . 2 . . . . 84 . . . 6843 1 871 . 1 1 73 73 GLU HG3 H 1 2.10 0.02 . 2 . . . . 84 . . . 6843 1 872 . 1 1 73 73 GLU C C 13 177.94 0.15 . 1 . . . . 84 . . . 6843 1 873 . 1 1 73 73 GLU CA C 13 60.46 0.15 . 1 . . . . 84 . . . 6843 1 874 . 1 1 73 73 GLU CB C 13 29.10 0.15 . 1 . . . . 84 . . . 6843 1 875 . 1 1 73 73 GLU CG C 13 33.79 0.15 . 1 . . . . 84 . . . 6843 1 876 . 1 1 73 73 GLU N N 15 122.17 0.15 . 1 . . . . 84 . . . 6843 1 877 . 1 1 74 74 PHE H H 1 7.97 0.02 . 1 . . . . 85 . . . 6843 1 878 . 1 1 74 74 PHE HA H 1 4.24 0.02 . 1 . . . . 85 . . . 6843 1 879 . 1 1 74 74 PHE HB2 H 1 3.19 0.02 . 2 . . . . 85 . . . 6843 1 880 . 1 1 74 74 PHE HB3 H 1 2.90 0.02 . 2 . . . . 85 . . . 6843 1 881 . 1 1 74 74 PHE HD1 H 1 7.12 0.02 . 1 . . . . 85 . . . 6843 1 882 . 1 1 74 74 PHE HD2 H 1 7.12 0.02 . 1 . . . . 85 . . . 6843 1 883 . 1 1 74 74 PHE HE1 H 1 6.97 0.02 . 1 . . . . 85 . . . 6843 1 884 . 1 1 74 74 PHE HE2 H 1 6.97 0.02 . 1 . . . . 85 . . . 6843 1 885 . 1 1 74 74 PHE C C 13 176.64 0.15 . 1 . . . . 85 . . . 6843 1 886 . 1 1 74 74 PHE CA C 13 61.16 0.15 . 1 . . . . 85 . . . 6843 1 887 . 1 1 74 74 PHE CB C 13 38.56 0.15 . 1 . . . . 85 . . . 6843 1 888 . 1 1 74 74 PHE CD1 C 13 129.76 0.15 . 1 . . . . 85 . . . 6843 1 889 . 1 1 74 74 PHE CD2 C 13 129.76 0.15 . 1 . . . . 85 . . . 6843 1 890 . 1 1 74 74 PHE CE1 C 13 130.79 0.15 . 1 . . . . 85 . . . 6843 1 891 . 1 1 74 74 PHE CE2 C 13 130.79 0.15 . 1 . . . . 85 . . . 6843 1 892 . 1 1 74 74 PHE N N 15 118.67 0.15 . 1 . . . . 85 . . . 6843 1 893 . 1 1 75 75 PHE H H 1 8.86 0.02 . 1 . . . . 86 . . . 6843 1 894 . 1 1 75 75 PHE HA H 1 3.77 0.02 . 1 . . . . 86 . . . 6843 1 895 . 1 1 75 75 PHE HB2 H 1 3.33 0.02 . 2 . . . . 86 . . . 6843 1 896 . 1 1 75 75 PHE HB3 H 1 3.06 0.02 . 2 . . . . 86 . . . 6843 1 897 . 1 1 75 75 PHE HD1 H 1 7.04 0.02 . 1 . . . . 86 . . . 6843 1 898 . 1 1 75 75 PHE HD2 H 1 7.04 0.02 . 1 . . . . 86 . . . 6843 1 899 . 1 1 75 75 PHE HE1 H 1 7.26 0.02 . 1 . . . . 86 . . . 6843 1 900 . 1 1 75 75 PHE HE2 H 1 7.26 0.02 . 1 . . . . 86 . . . 6843 1 901 . 1 1 75 75 PHE C C 13 176.37 0.15 . 1 . . . . 86 . . . 6843 1 902 . 1 1 75 75 PHE CA C 13 62.03 0.15 . 1 . . . . 86 . . . 6843 1 903 . 1 1 75 75 PHE CB C 13 39.98 0.15 . 1 . . . . 86 . . . 6843 1 904 . 1 1 75 75 PHE CD1 C 13 131.56 0.15 . 1 . . . . 86 . . . 6843 1 905 . 1 1 75 75 PHE CD2 C 13 131.56 0.15 . 1 . . . . 86 . . . 6843 1 906 . 1 1 75 75 PHE CE1 C 13 130.76 0.15 . 1 . . . . 86 . . . 6843 1 907 . 1 1 75 75 PHE CE2 C 13 130.76 0.15 . 1 . . . . 86 . . . 6843 1 908 . 1 1 75 75 PHE N N 15 119.59 0.15 . 1 . . . . 86 . . . 6843 1 909 . 1 1 76 76 LEU H H 1 7.40 0.02 . 1 . . . . 87 . . . 6843 1 910 . 1 1 76 76 LEU HA H 1 4.29 0.02 . 1 . . . . 87 . . . 6843 1 911 . 1 1 76 76 LEU HB2 H 1 1.64 0.02 . 2 . . . . 87 . . . 6843 1 912 . 1 1 76 76 LEU HB3 H 1 1.54 0.02 . 2 . . . . 87 . . . 6843 1 913 . 1 1 76 76 LEU HG H 1 1.72 0.02 . 1 . . . . 87 . . . 6843 1 914 . 1 1 76 76 LEU HD11 H 1 0.87 0.02 . 2 . . . . 87 . . . 6843 1 915 . 1 1 76 76 LEU HD12 H 1 0.87 0.02 . 2 . . . . 87 . . . 6843 1 916 . 1 1 76 76 LEU HD13 H 1 0.87 0.02 . 2 . . . . 87 . . . 6843 1 917 . 1 1 76 76 LEU HD21 H 1 0.80 0.02 . 2 . . . . 87 . . . 6843 1 918 . 1 1 76 76 LEU HD22 H 1 0.80 0.02 . 2 . . . . 87 . . . 6843 1 919 . 1 1 76 76 LEU HD23 H 1 0.80 0.02 . 2 . . . . 87 . . . 6843 1 920 . 1 1 76 76 LEU C C 13 177.41 0.15 . 1 . . . . 87 . . . 6843 1 921 . 1 1 76 76 LEU CA C 13 57.76 0.15 . 1 . . . . 87 . . . 6843 1 922 . 1 1 76 76 LEU CB C 13 41.42 0.15 . 1 . . . . 87 . . . 6843 1 923 . 1 1 76 76 LEU CG C 13 31.92 0.15 . 1 . . . . 87 . . . 6843 1 924 . 1 1 76 76 LEU CD1 C 13 26.97 0.15 . 1 . . . . 87 . . . 6843 1 925 . 1 1 76 76 LEU CD2 C 13 23.75 0.15 . 1 . . . . 87 . . . 6843 1 926 . 1 1 76 76 LEU N N 15 117.56 0.15 . 1 . . . . 87 . . . 6843 1 927 . 1 1 77 77 TYR H H 1 7.93 0.02 . 1 . . . . 88 . . . 6843 1 928 . 1 1 77 77 TYR HA H 1 4.17 0.02 . 1 . . . . 88 . . . 6843 1 929 . 1 1 77 77 TYR HB2 H 1 3.21 0.02 . 2 . . . . 88 . . . 6843 1 930 . 1 1 77 77 TYR HB3 H 1 2.92 0.02 . 2 . . . . 88 . . . 6843 1 931 . 1 1 77 77 TYR HD1 H 1 7.08 0.02 . 1 . . . . 88 . . . 6843 1 932 . 1 1 77 77 TYR HD2 H 1 7.08 0.02 . 1 . . . . 88 . . . 6843 1 933 . 1 1 77 77 TYR HE1 H 1 6.72 0.02 . 1 . . . . 88 . . . 6843 1 934 . 1 1 77 77 TYR HE2 H 1 6.72 0.02 . 1 . . . . 88 . . . 6843 1 935 . 1 1 77 77 TYR C C 13 177.03 0.15 . 1 . . . . 88 . . . 6843 1 936 . 1 1 77 77 TYR CA C 13 60.24 0.15 . 1 . . . . 88 . . . 6843 1 937 . 1 1 77 77 TYR CB C 13 38.37 0.15 . 1 . . . . 88 . . . 6843 1 938 . 1 1 77 77 TYR CD1 C 13 132.32 0.15 . 1 . . . . 88 . . . 6843 1 939 . 1 1 77 77 TYR CD2 C 13 132.32 0.15 . 1 . . . . 88 . . . 6843 1 940 . 1 1 77 77 TYR CE1 C 13 117.67 0.15 . 1 . . . . 88 . . . 6843 1 941 . 1 1 77 77 TYR CE2 C 13 117.67 0.15 . 1 . . . . 88 . . . 6843 1 942 . 1 1 77 77 TYR N N 15 120.43 0.15 . 1 . . . . 88 . . . 6843 1 943 . 1 1 78 78 LEU H H 1 8.20 0.02 . 1 . . . . 89 . . . 6843 1 944 . 1 1 78 78 LEU HA H 1 3.34 0.02 . 1 . . . . 89 . . . 6843 1 945 . 1 1 78 78 LEU HB2 H 1 1.39 0.02 . 2 . . . . 89 . . . 6843 1 946 . 1 1 78 78 LEU HB3 H 1 1.00 0.02 . 2 . . . . 89 . . . 6843 1 947 . 1 1 78 78 LEU HG H 1 1.81 0.02 . 1 . . . . 89 . . . 6843 1 948 . 1 1 78 78 LEU HD11 H 1 0.72 0.02 . 2 . . . . 89 . . . 6843 1 949 . 1 1 78 78 LEU HD12 H 1 0.72 0.02 . 2 . . . . 89 . . . 6843 1 950 . 1 1 78 78 LEU HD13 H 1 0.72 0.02 . 2 . . . . 89 . . . 6843 1 951 . 1 1 78 78 LEU HD21 H 1 0.66 0.02 . 2 . . . . 89 . . . 6843 1 952 . 1 1 78 78 LEU HD22 H 1 0.66 0.02 . 2 . . . . 89 . . . 6843 1 953 . 1 1 78 78 LEU HD23 H 1 0.66 0.02 . 2 . . . . 89 . . . 6843 1 954 . 1 1 78 78 LEU C C 13 178.07 0.15 . 1 . . . . 89 . . . 6843 1 955 . 1 1 78 78 LEU CA C 13 57.57 0.15 . 1 . . . . 89 . . . 6843 1 956 . 1 1 78 78 LEU CB C 13 41.00 0.15 . 1 . . . . 89 . . . 6843 1 957 . 1 1 78 78 LEU CG C 13 32.36 0.15 . 1 . . . . 89 . . . 6843 1 958 . 1 1 78 78 LEU CD1 C 13 25.75 0.15 . 1 . . . . 89 . . . 6843 1 959 . 1 1 78 78 LEU CD2 C 13 24.19 0.15 . 1 . . . . 89 . . . 6843 1 960 . 1 1 78 78 LEU N N 15 120.22 0.15 . 1 . . . . 89 . . . 6843 1 961 . 1 1 79 79 LEU H H 1 7.09 0.02 . 1 . . . . 90 . . . 6843 1 962 . 1 1 79 79 LEU HA H 1 3.59 0.02 . 1 . . . . 90 . . . 6843 1 963 . 1 1 79 79 LEU HB2 H 1 0.95 0.02 . 1 . . . . 90 . . . 6843 1 964 . 1 1 79 79 LEU HB3 H 1 0.95 0.02 . 1 . . . . 90 . . . 6843 1 965 . 1 1 79 79 LEU HG H 1 0.72 0.02 . 1 . . . . 90 . . . 6843 1 966 . 1 1 79 79 LEU HD11 H 1 0.66 0.02 . 2 . . . . 90 . . . 6843 1 967 . 1 1 79 79 LEU HD12 H 1 0.66 0.02 . 2 . . . . 90 . . . 6843 1 968 . 1 1 79 79 LEU HD13 H 1 0.66 0.02 . 2 . . . . 90 . . . 6843 1 969 . 1 1 79 79 LEU HD21 H 1 0.72 0.02 . 2 . . . . 90 . . . 6843 1 970 . 1 1 79 79 LEU HD22 H 1 0.72 0.02 . 2 . . . . 90 . . . 6843 1 971 . 1 1 79 79 LEU HD23 H 1 0.72 0.02 . 2 . . . . 90 . . . 6843 1 972 . 1 1 79 79 LEU C C 13 177.98 0.15 . 1 . . . . 90 . . . 6843 1 973 . 1 1 79 79 LEU CA C 13 56.97 0.15 . 1 . . . . 90 . . . 6843 1 974 . 1 1 79 79 LEU CB C 13 40.92 0.15 . 1 . . . . 90 . . . 6843 1 975 . 1 1 79 79 LEU CG C 13 26.90 0.15 . 1 . . . . 90 . . . 6843 1 976 . 1 1 79 79 LEU CD1 C 13 24.71 0.15 . 1 . . . . 90 . . . 6843 1 977 . 1 1 79 79 LEU CD2 C 13 24.71 0.15 . 1 . . . . 90 . . . 6843 1 978 . 1 1 79 79 LEU N N 15 115.60 0.15 . 1 . . . . 90 . . . 6843 1 979 . 1 1 80 80 GLN H H 1 7.68 0.02 . 1 . . . . 91 . . . 6843 1 980 . 1 1 80 80 GLN HA H 1 3.76 0.02 . 1 . . . . 91 . . . 6843 1 981 . 1 1 80 80 GLN HB2 H 1 2.32 0.02 . 2 . . . . 91 . . . 6843 1 982 . 1 1 80 80 GLN HB3 H 1 2.10 0.02 . 2 . . . . 91 . . . 6843 1 983 . 1 1 80 80 GLN HG2 H 1 2.11 0.02 . 2 . . . . 91 . . . 6843 1 984 . 1 1 80 80 GLN HG3 H 1 1.93 0.02 . 2 . . . . 91 . . . 6843 1 985 . 1 1 80 80 GLN HE21 H 1 6.80 0.02 . 2 . . . . 91 . . . 6843 1 986 . 1 1 80 80 GLN HE22 H 1 7.56 0.02 . 2 . . . . 91 . . . 6843 1 987 . 1 1 80 80 GLN C C 13 178.72 0.15 . 1 . . . . 91 . . . 6843 1 988 . 1 1 80 80 GLN CA C 13 58.34 0.15 . 1 . . . . 91 . . . 6843 1 989 . 1 1 80 80 GLN CB C 13 29.69 0.15 . 1 . . . . 91 . . . 6843 1 990 . 1 1 80 80 GLN CG C 13 34.53 0.15 . 1 . . . . 91 . . . 6843 1 991 . 1 1 80 80 GLN N N 15 115.96 0.15 . 1 . . . . 91 . . . 6843 1 992 . 1 1 80 80 GLN NE2 N 15 111.62 0.15 . 1 . . . . 91 . . . 6843 1 993 . 1 1 81 81 GLN H H 1 8.46 0.02 . 1 . . . . 92 . . . 6843 1 994 . 1 1 81 81 GLN HA H 1 3.86 0.02 . 1 . . . . 92 . . . 6843 1 995 . 1 1 81 81 GLN HB2 H 1 1.85 0.02 . 2 . . . . 92 . . . 6843 1 996 . 1 1 81 81 GLN HB3 H 1 1.60 0.02 . 2 . . . . 92 . . . 6843 1 997 . 1 1 81 81 GLN HG2 H 1 2.23 0.02 . 2 . . . . 92 . . . 6843 1 998 . 1 1 81 81 GLN HG3 H 1 2.04 0.02 . 2 . . . . 92 . . . 6843 1 999 . 1 1 81 81 GLN HE21 H 1 7.50 0.02 . 2 . . . . 92 . . . 6843 1 1000 . 1 1 81 81 GLN HE22 H 1 6.87 0.02 . 2 . . . . 92 . . . 6843 1 1001 . 1 1 81 81 GLN C C 13 178.07 0.15 . 1 . . . . 92 . . . 6843 1 1002 . 1 1 81 81 GLN CA C 13 56.78 0.15 . 1 . . . . 92 . . . 6843 1 1003 . 1 1 81 81 GLN CB C 13 29.49 0.15 . 1 . . . . 92 . . . 6843 1 1004 . 1 1 81 81 GLN CG C 13 33.93 0.15 . 1 . . . . 92 . . . 6843 1 1005 . 1 1 81 81 GLN N N 15 116.78 0.15 . 1 . . . . 92 . . . 6843 1 1006 . 1 1 81 81 GLN NE2 N 15 111.62 0.15 . 1 . . . . 92 . . . 6843 1 1007 . 1 1 82 82 LEU H H 1 7.99 0.02 . 1 . . . . 93 . . . 6843 1 1008 . 1 1 82 82 LEU HA H 1 4.54 0.02 . 1 . . . . 93 . . . 6843 1 1009 . 1 1 82 82 LEU HB2 H 1 1.59 0.02 . 2 . . . . 93 . . . 6843 1 1010 . 1 1 82 82 LEU HB3 H 1 1.73 0.02 . 2 . . . . 93 . . . 6843 1 1011 . 1 1 82 82 LEU HG H 1 1.69 0.02 . 1 . . . . 93 . . . 6843 1 1012 . 1 1 82 82 LEU HD11 H 1 1.87 0.02 . 2 . . . . 93 . . . 6843 1 1013 . 1 1 82 82 LEU HD12 H 1 1.87 0.02 . 2 . . . . 93 . . . 6843 1 1014 . 1 1 82 82 LEU HD13 H 1 1.87 0.02 . 2 . . . . 93 . . . 6843 1 1015 . 1 1 82 82 LEU HD21 H 1 0.75 0.02 . 2 . . . . 93 . . . 6843 1 1016 . 1 1 82 82 LEU HD22 H 1 0.75 0.02 . 2 . . . . 93 . . . 6843 1 1017 . 1 1 82 82 LEU HD23 H 1 0.75 0.02 . 2 . . . . 93 . . . 6843 1 1018 . 1 1 82 82 LEU C C 13 177.06 0.15 . 1 . . . . 93 . . . 6843 1 1019 . 1 1 82 82 LEU CA C 13 53.56 0.15 . 1 . . . . 93 . . . 6843 1 1020 . 1 1 82 82 LEU CB C 13 39.72 0.15 . 1 . . . . 93 . . . 6843 1 1021 . 1 1 82 82 LEU CG C 13 26.90 0.15 . 1 . . . . 93 . . . 6843 1 1022 . 1 1 82 82 LEU CD2 C 13 25.65 0.15 . 1 . . . . 93 . . . 6843 1 1023 . 1 1 82 82 LEU N N 15 122.25 0.15 . 1 . . . . 93 . . . 6843 1 1024 . 1 1 83 83 ALA H H 1 7.14 0.02 . 1 . . . . 94 . . . 6843 1 1025 . 1 1 83 83 ALA HA H 1 3.95 0.02 . 1 . . . . 94 . . . 6843 1 1026 . 1 1 83 83 ALA HB1 H 1 1.41 0.02 . 1 . . . . 94 . . . 6843 1 1027 . 1 1 83 83 ALA HB2 H 1 1.41 0.02 . 1 . . . . 94 . . . 6843 1 1028 . 1 1 83 83 ALA HB3 H 1 1.41 0.02 . 1 . . . . 94 . . . 6843 1 1029 . 1 1 83 83 ALA C C 13 178.12 0.15 . 1 . . . . 94 . . . 6843 1 1030 . 1 1 83 83 ALA CA C 13 54.83 0.15 . 1 . . . . 94 . . . 6843 1 1031 . 1 1 83 83 ALA CB C 13 19.11 0.15 . 1 . . . . 94 . . . 6843 1 1032 . 1 1 83 83 ALA N N 15 121.68 0.15 . 1 . . . . 94 . . . 6843 1 1033 . 1 1 84 84 ASP H H 1 8.25 0.02 . 1 . . . . 95 . . . 6843 1 1034 . 1 1 84 84 ASP HA H 1 4.41 0.02 . 1 . . . . 95 . . . 6843 1 1035 . 1 1 84 84 ASP HB2 H 1 2.65 0.02 . 2 . . . . 95 . . . 6843 1 1036 . 1 1 84 84 ASP HB3 H 1 2.59 0.02 . 2 . . . . 95 . . . 6843 1 1037 . 1 1 84 84 ASP C C 13 177.24 0.15 . 1 . . . . 95 . . . 6843 1 1038 . 1 1 84 84 ASP CA C 13 55.73 0.15 . 1 . . . . 95 . . . 6843 1 1039 . 1 1 84 84 ASP CB C 13 40.22 0.15 . 1 . . . . 95 . . . 6843 1 1040 . 1 1 84 84 ASP N N 15 115.37 0.15 . 1 . . . . 95 . . . 6843 1 1041 . 1 1 85 85 ALA H H 1 7.83 0.02 . 1 . . . . 96 . . . 6843 1 1042 . 1 1 85 85 ALA HA H 1 4.11 0.02 . 1 . . . . 96 . . . 6843 1 1043 . 1 1 85 85 ALA HB1 H 1 0.92 0.02 . 1 . . . . 96 . . . 6843 1 1044 . 1 1 85 85 ALA HB2 H 1 0.92 0.02 . 1 . . . . 96 . . . 6843 1 1045 . 1 1 85 85 ALA HB3 H 1 0.92 0.02 . 1 . . . . 96 . . . 6843 1 1046 . 1 1 85 85 ALA C C 13 178.75 0.15 . 1 . . . . 96 . . . 6843 1 1047 . 1 1 85 85 ALA CA C 13 53.06 0.15 . 1 . . . . 96 . . . 6843 1 1048 . 1 1 85 85 ALA CB C 13 18.70 0.15 . 1 . . . . 96 . . . 6843 1 1049 . 1 1 85 85 ALA N N 15 121.00 0.15 . 1 . . . . 96 . . . 6843 1 1050 . 1 1 86 86 TYR H H 1 7.61 0.02 . 1 . . . . 97 . . . 6843 1 1051 . 1 1 86 86 TYR HA H 1 5.16 0.02 . 1 . . . . 97 . . . 6843 1 1052 . 1 1 86 86 TYR HB2 H 1 3.18 0.02 . 2 . . . . 97 . . . 6843 1 1053 . 1 1 86 86 TYR HB3 H 1 2.98 0.02 . 2 . . . . 97 . . . 6843 1 1054 . 1 1 86 86 TYR HD1 H 1 6.91 0.02 . 2 . . . . 97 . . . 6843 1 1055 . 1 1 86 86 TYR HE1 H 1 6.70 0.02 . 2 . . . . 97 . . . 6843 1 1056 . 1 1 86 86 TYR C C 13 177.54 0.15 . 1 . . . . 97 . . . 6843 1 1057 . 1 1 86 86 TYR CA C 13 55.85 0.15 . 1 . . . . 97 . . . 6843 1 1058 . 1 1 86 86 TYR CB C 13 37.56 0.15 . 1 . . . . 97 . . . 6843 1 1059 . 1 1 86 86 TYR CD1 C 13 133.25 0.15 . 2 . . . . 97 . . . 6843 1 1060 . 1 1 86 86 TYR CE1 C 13 118.03 0.15 . 2 . . . . 97 . . . 6843 1 1061 . 1 1 86 86 TYR N N 15 117.41 0.15 . 1 . . . . 97 . . . 6843 1 1062 . 1 1 87 87 VAL H H 1 7.53 0.02 . 1 . . . . 98 . . . 6843 1 1063 . 1 1 87 87 VAL HA H 1 4.35 0.02 . 1 . . . . 98 . . . 6843 1 1064 . 1 1 87 87 VAL HB H 1 1.43 0.02 . 1 . . . . 98 . . . 6843 1 1065 . 1 1 87 87 VAL CA C 13 65.07 0.15 . 1 . . . . 98 . . . 6843 1 1066 . 1 1 87 87 VAL CB C 13 31.37 0.15 . 1 . . . . 98 . . . 6843 1 1067 . 1 1 87 87 VAL N N 15 121.72 0.15 . 1 . . . . 98 . . . 6843 1 1068 . 1 1 88 88 ASP H H 1 8.57 0.02 . 1 . . . . 99 . . . 6843 1 1069 . 1 1 88 88 ASP HA H 1 4.59 0.02 . 1 . . . . 99 . . . 6843 1 1070 . 1 1 88 88 ASP CA C 13 55.66 0.15 . 1 . . . . 99 . . . 6843 1 1071 . 1 1 88 88 ASP CB C 13 40.55 0.15 . 1 . . . . 99 . . . 6843 1 1072 . 1 1 88 88 ASP N N 15 119.52 0.15 . 1 . . . . 99 . . . 6843 1 1073 . 1 1 91 91 PRO HA H 1 4.29 0.02 . 1 . . . . 102 . . . 6843 1 1074 . 1 1 91 91 PRO HB2 H 1 2.11 0.02 . 1 . . . . 102 . . . 6843 1 1075 . 1 1 91 91 PRO HB3 H 1 2.11 0.02 . 1 . . . . 102 . . . 6843 1 1076 . 1 1 91 91 PRO HG2 H 1 1.94 0.02 . 1 . . . . 102 . . . 6843 1 1077 . 1 1 91 91 PRO HG3 H 1 1.94 0.02 . 1 . . . . 102 . . . 6843 1 1078 . 1 1 91 91 PRO HD2 H 1 3.86 0.02 . 1 . . . . 102 . . . 6843 1 1079 . 1 1 91 91 PRO HD3 H 1 3.86 0.02 . 1 . . . . 102 . . . 6843 1 1080 . 1 1 91 91 PRO C C 13 179.09 0.15 . 1 . . . . 102 . . . 6843 1 1081 . 1 1 91 91 PRO CA C 13 66.25 0.15 . 1 . . . . 102 . . . 6843 1 1082 . 1 1 91 91 PRO CB C 13 30.55 0.15 . 1 . . . . 102 . . . 6843 1 1083 . 1 1 91 91 PRO CG C 13 26.71 0.15 . 1 . . . . 102 . . . 6843 1 1084 . 1 1 91 91 PRO CD C 13 50.17 0.15 . 1 . . . . 102 . . . 6843 1 1085 . 1 1 92 92 TRP H H 1 7.44 0.02 . 1 . . . . 103 . . . 6843 1 1086 . 1 1 92 92 TRP HA H 1 4.37 0.02 . 1 . . . . 103 . . . 6843 1 1087 . 1 1 92 92 TRP HB2 H 1 3.29 0.02 . 2 . . . . 103 . . . 6843 1 1088 . 1 1 92 92 TRP HB3 H 1 3.24 0.02 . 2 . . . . 103 . . . 6843 1 1089 . 1 1 92 92 TRP HD1 H 1 7.24 0.02 . 1 . . . . 103 . . . 6843 1 1090 . 1 1 92 92 TRP HE3 H 1 7.32 0.02 . 3 . . . . 103 . . . 6843 1 1091 . 1 1 92 92 TRP HZ2 H 1 7.19 0.02 . 3 . . . . 103 . . . 6843 1 1092 . 1 1 92 92 TRP HZ3 H 1 6.70 0.02 . 3 . . . . 103 . . . 6843 1 1093 . 1 1 92 92 TRP HH2 H 1 6.78 0.02 . 1 . . . . 103 . . . 6843 1 1094 . 1 1 92 92 TRP C C 13 176.92 0.15 . 1 . . . . 103 . . . 6843 1 1095 . 1 1 92 92 TRP CA C 13 60.78 0.15 . 1 . . . . 103 . . . 6843 1 1096 . 1 1 92 92 TRP CB C 13 27.61 0.15 . 1 . . . . 103 . . . 6843 1 1097 . 1 1 92 92 TRP CD1 C 13 127.37 0.15 . 2 . . . . 103 . . . 6843 1 1098 . 1 1 92 92 TRP CE3 C 13 119.91 0.15 . 2 . . . . 103 . . . 6843 1 1099 . 1 1 92 92 TRP CZ2 C 13 113.41 0.15 . 2 . . . . 103 . . . 6843 1 1100 . 1 1 92 92 TRP CZ3 C 13 121.11 0.15 . 2 . . . . 103 . . . 6843 1 1101 . 1 1 92 92 TRP CH2 C 13 122.86 0.15 . 1 . . . . 103 . . . 6843 1 1102 . 1 1 92 92 TRP N N 15 120.22 0.15 . 1 . . . . 103 . . . 6843 1 1103 . 1 1 93 93 LEU H H 1 8.12 0.02 . 1 . . . . 104 . . . 6843 1 1104 . 1 1 93 93 LEU HA H 1 3.44 0.02 . 1 . . . . 104 . . . 6843 1 1105 . 1 1 93 93 LEU HB2 H 1 2.03 0.02 . 2 . . . . 104 . . . 6843 1 1106 . 1 1 93 93 LEU HB3 H 1 2.02 0.02 . 2 . . . . 104 . . . 6843 1 1107 . 1 1 93 93 LEU HD11 H 1 0.88 0.02 . 2 . . . . 104 . . . 6843 1 1108 . 1 1 93 93 LEU HD12 H 1 0.88 0.02 . 2 . . . . 104 . . . 6843 1 1109 . 1 1 93 93 LEU HD13 H 1 0.88 0.02 . 2 . . . . 104 . . . 6843 1 1110 . 1 1 93 93 LEU C C 13 179.75 0.15 . 1 . . . . 104 . . . 6843 1 1111 . 1 1 93 93 LEU CA C 13 57.30 0.15 . 1 . . . . 104 . . . 6843 1 1112 . 1 1 93 93 LEU CB C 13 42.02 0.15 . 1 . . . . 104 . . . 6843 1 1113 . 1 1 93 93 LEU CG C 13 28.36 0.15 . 1 . . . . 104 . . . 6843 1 1114 . 1 1 93 93 LEU CD1 C 13 24.82 0.15 . 2 . . . . 104 . . . 6843 1 1115 . 1 1 93 93 LEU N N 15 117.72 0.15 . 1 . . . . 104 . . . 6843 1 1116 . 1 1 94 94 LEU H H 1 7.75 0.02 . 1 . . . . 105 . . . 6843 1 1117 . 1 1 94 94 LEU HA H 1 4.16 0.02 . 1 . . . . 105 . . . 6843 1 1118 . 1 1 94 94 LEU HB2 H 1 1.61 0.02 . 1 . . . . 105 . . . 6843 1 1119 . 1 1 94 94 LEU HB3 H 1 1.61 0.02 . 1 . . . . 105 . . . 6843 1 1120 . 1 1 94 94 LEU C C 13 179.79 0.15 . 1 . . . . 105 . . . 6843 1 1121 . 1 1 94 94 LEU CA C 13 57.11 0.15 . 1 . . . . 105 . . . 6843 1 1122 . 1 1 94 94 LEU CB C 13 41.73 0.15 . 1 . . . . 105 . . . 6843 1 1123 . 1 1 94 94 LEU N N 15 117.56 0.15 . 1 . . . . 105 . . . 6843 1 1124 . 1 1 95 95 GLU H H 1 8.01 0.02 . 1 . . . . 106 . . . 6843 1 1125 . 1 1 95 95 GLU HA H 1 4.00 0.02 . 1 . . . . 106 . . . 6843 1 1126 . 1 1 95 95 GLU HB2 H 1 2.14 0.02 . 1 . . . . 106 . . . 6843 1 1127 . 1 1 95 95 GLU HB3 H 1 2.14 0.02 . 1 . . . . 106 . . . 6843 1 1128 . 1 1 95 95 GLU HG2 H 1 1.88 0.02 . 1 . . . . 106 . . . 6843 1 1129 . 1 1 95 95 GLU HG3 H 1 1.88 0.02 . 1 . . . . 106 . . . 6843 1 1130 . 1 1 95 95 GLU C C 13 178.88 0.15 . 1 . . . . 106 . . . 6843 1 1131 . 1 1 95 95 GLU CA C 13 58.69 0.15 . 1 . . . . 106 . . . 6843 1 1132 . 1 1 95 95 GLU CB C 13 29.57 0.15 . 1 . . . . 106 . . . 6843 1 1133 . 1 1 95 95 GLU CG C 13 36.03 0.15 . 1 . . . . 106 . . . 6843 1 1134 . 1 1 95 95 GLU N N 15 122.45 0.15 . 1 . . . . 106 . . . 6843 1 1135 . 1 1 96 96 ILE H H 1 7.71 0.02 . 1 . . . . 107 . . . 6843 1 1136 . 1 1 96 96 ILE HA H 1 4.06 0.02 . 1 . . . . 107 . . . 6843 1 1137 . 1 1 96 96 ILE HB H 1 1.87 0.02 . 1 . . . . 107 . . . 6843 1 1138 . 1 1 96 96 ILE HG12 H 1 0.98 0.02 . 1 . . . . 107 . . . 6843 1 1139 . 1 1 96 96 ILE HG13 H 1 0.79 0.02 . 1 . . . . 107 . . . 6843 1 1140 . 1 1 96 96 ILE HG21 H 1 0.40 0.02 . 1 . . . . 107 . . . 6843 1 1141 . 1 1 96 96 ILE HG22 H 1 0.40 0.02 . 1 . . . . 107 . . . 6843 1 1142 . 1 1 96 96 ILE HG23 H 1 0.40 0.02 . 1 . . . . 107 . . . 6843 1 1143 . 1 1 96 96 ILE HD11 H 1 0.08 0.02 . 1 . . . . 107 . . . 6843 1 1144 . 1 1 96 96 ILE HD12 H 1 0.08 0.02 . 1 . . . . 107 . . . 6843 1 1145 . 1 1 96 96 ILE HD13 H 1 0.08 0.02 . 1 . . . . 107 . . . 6843 1 1146 . 1 1 96 96 ILE C C 13 176.90 0.15 . 1 . . . . 107 . . . 6843 1 1147 . 1 1 96 96 ILE CA C 13 62.03 0.15 . 1 . . . . 107 . . . 6843 1 1148 . 1 1 96 96 ILE CB C 13 37.40 0.15 . 1 . . . . 107 . . . 6843 1 1149 . 1 1 96 96 ILE CG1 C 13 25.32 0.15 . 2 . . . . 107 . . . 6843 1 1150 . 1 1 96 96 ILE CG2 C 13 17.02 0.15 . 1 . . . . 107 . . . 6843 1 1151 . 1 1 96 96 ILE CD1 C 13 14.98 0.15 . 1 . . . . 107 . . . 6843 1 1152 . 1 1 96 96 ILE N N 15 111.58 0.15 . 1 . . . . 107 . . . 6843 1 1153 . 1 1 97 97 GLY H H 1 7.63 0.02 . 1 . . . . 108 . . . 6843 1 1154 . 1 1 97 97 GLY HA2 H 1 3.85 0.02 . 2 . . . . 108 . . . 6843 1 1155 . 1 1 97 97 GLY HA3 H 1 3.77 0.02 . 2 . . . . 108 . . . 6843 1 1156 . 1 1 97 97 GLY C C 13 174.43 0.15 . 1 . . . . 108 . . . 6843 1 1157 . 1 1 97 97 GLY CA C 13 45.90 0.15 . 1 . . . . 108 . . . 6843 1 1158 . 1 1 97 97 GLY N N 15 110.22 0.15 . 1 . . . . 108 . . . 6843 1 1159 . 1 1 98 98 PHE H H 1 7.58 0.02 . 1 . . . . 109 . . . 6843 1 1160 . 1 1 98 98 PHE HA H 1 4.40 0.02 . 1 . . . . 109 . . . 6843 1 1161 . 1 1 98 98 PHE HB2 H 1 3.85 0.02 . 2 . . . . 109 . . . 6843 1 1162 . 1 1 98 98 PHE HB3 H 1 3.77 0.02 . 2 . . . . 109 . . . 6843 1 1163 . 1 1 98 98 PHE C C 13 174.97 0.15 . 1 . . . . 109 . . . 6843 1 1164 . 1 1 98 98 PHE CA C 13 58.42 0.15 . 1 . . . . 109 . . . 6843 1 1165 . 1 1 98 98 PHE CB C 13 39.61 0.15 . 1 . . . . 109 . . . 6843 1 1166 . 1 1 98 98 PHE N N 15 119.46 0.15 . 1 . . . . 109 . . . 6843 1 1167 . 1 1 99 99 SER H H 1 8.30 0.02 . 1 . . . . 110 . . . 6843 1 1168 . 1 1 99 99 SER CA C 13 54.68 0.15 . 1 . . . . 110 . . . 6843 1 1169 . 1 1 99 99 SER CB C 13 63.58 0.15 . 1 . . . . 110 . . . 6843 1 1170 . 1 1 99 99 SER N N 15 122.87 0.15 . 1 . . . . 110 . . . 6843 1 stop_ save_