data_5312 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5312 _Entry.Title ; 1H, 13C and 15N chemical shift assignments of aIF2beta from Methanobacterium themoautotrophicum ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-03-07 _Entry.Accession_date 2002-03-07 _Entry.Last_release_date 2003-02-20 _Entry.Original_release_date 2003-02-20 _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 Pablo Gutierrez . A. Sanchez 5312 2 Stephane Coillet-Matillon . . . 5312 3 Cheryl Arrowsmith . . . 5312 4 Kalle Gehring . B. . 5312 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5312 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 518 5312 '13C chemical shifts' 296 5312 '15N chemical shifts' 122 5312 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2003-02-20 2002-03-07 original author . 5312 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5312 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22057822 _Citation.DOI . _Citation.PubMed_ID 12062427 _Citation.Full_citation . _Citation.Title ; Zinc is required for Structural Stability of the C-terminus of Archaeal Translation Initiation Factor aIF2beta ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 517 _Citation.Journal_issue 1-3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 155 _Citation.Page_last 158 _Citation.Year 2002 _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 Pablo Gutierrez . A. Sanchez 5312 1 2 Stephane Coillet-Matillon . . . 5312 1 3 Cheryl Arrowsmith . . . 5312 1 4 Kalle Gehring . B. . 5312 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID aIF2beta 5312 1 'Zinc Finger' 5312 1 'Translation initiation' 5312 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_aIF2beta _Assembly.Sf_category assembly _Assembly.Sf_framecode system_aIF2beta _Assembly.Entry_ID 5312 _Assembly.ID 1 _Assembly.Name aIF2beta _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 other bound' _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 5312 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 aIF2beta 1 $aIF2beta . . . native . . . . . 5312 1 2 'Zinc ion' 2 $ZN . . . native . . . . . 5312 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 102 102 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5312 1 2 coordination single . 1 . 1 CYS 105 105 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5312 1 3 coordination single . 1 . 1 CYS 123 123 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5312 1 4 coordination single . 1 . 1 CYS 126 126 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5312 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID aIF2beta system 5312 1 aIF2beta abbreviation 5312 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Recognition of initiation codon' 5312 1 'Interactions with mRNA' 5312 1 'GAP for aIF2' 5312 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_aIF2beta _Entity.Sf_category entity _Entity.Sf_framecode aIF2beta _Entity.Entry_ID 5312 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'translation initiation factor 2 beta' _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 ; MDDYEKLLERAIDQLPPEVF ETKRFEVPKAYSVIQGNRTF IQNFREVADALNRDPQHLLK FLLRELGTAGNLEGGRAILQ GKFTHFLINERIEDYVNKFV ICHECNRPDTRIIREGRISL LKCEACGAKAPLKNV ; _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 135 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 16200 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . REF NP_276875 . 'translation initiation factor IF-2 subunit beta [Methanothermobacter thermautotrophicus str. Delta H]' . . . . . 100.00 135 100.00 100.00 2.59e-73 . . . . 5312 1 . . SWISS-PROT O27797 . 'Translation initiation factor 2 subunit beta (eIF-2-beta) (aIF2-beta)' . . . . . 100.00 135 100.00 100.00 2.59e-73 . . . . 5312 1 . . PDB 1NEE . 'Structure Of Archaeal Translation Factor Aif2beta From Methanobacterium Thermoautrophicum' . . . . . 100.00 138 100.00 100.00 2.26e-73 . . . . 5312 1 . . GenBank AAB86235 . 'translation initiation factor eIF-2, beta subunit [Methanothermobacter thermautotrophicus str. Delta H]' . . . . . 100.00 135 100.00 100.00 2.59e-73 . . . . 5312 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'translation initiation factor 2 beta' common 5312 1 aIF2Beta abbreviation 5312 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 . MET . 5312 1 2 . ASP . 5312 1 3 . ASP . 5312 1 4 . TYR . 5312 1 5 . GLU . 5312 1 6 . LYS . 5312 1 7 . LEU . 5312 1 8 . LEU . 5312 1 9 . GLU . 5312 1 10 . ARG . 5312 1 11 . ALA . 5312 1 12 . ILE . 5312 1 13 . ASP . 5312 1 14 . GLN . 5312 1 15 . LEU . 5312 1 16 . PRO . 5312 1 17 . PRO . 5312 1 18 . GLU . 5312 1 19 . VAL . 5312 1 20 . PHE . 5312 1 21 . GLU . 5312 1 22 . THR . 5312 1 23 . LYS . 5312 1 24 . ARG . 5312 1 25 . PHE . 5312 1 26 . GLU . 5312 1 27 . VAL . 5312 1 28 . PRO . 5312 1 29 . LYS . 5312 1 30 . ALA . 5312 1 31 . TYR . 5312 1 32 . SER . 5312 1 33 . VAL . 5312 1 34 . ILE . 5312 1 35 . GLN . 5312 1 36 . GLY . 5312 1 37 . ASN . 5312 1 38 . ARG . 5312 1 39 . THR . 5312 1 40 . PHE . 5312 1 41 . ILE . 5312 1 42 . GLN . 5312 1 43 . ASN . 5312 1 44 . PHE . 5312 1 45 . ARG . 5312 1 46 . GLU . 5312 1 47 . VAL . 5312 1 48 . ALA . 5312 1 49 . ASP . 5312 1 50 . ALA . 5312 1 51 . LEU . 5312 1 52 . ASN . 5312 1 53 . ARG . 5312 1 54 . ASP . 5312 1 55 . PRO . 5312 1 56 . GLN . 5312 1 57 . HIS . 5312 1 58 . LEU . 5312 1 59 . LEU . 5312 1 60 . LYS . 5312 1 61 . PHE . 5312 1 62 . LEU . 5312 1 63 . LEU . 5312 1 64 . ARG . 5312 1 65 . GLU . 5312 1 66 . LEU . 5312 1 67 . GLY . 5312 1 68 . THR . 5312 1 69 . ALA . 5312 1 70 . GLY . 5312 1 71 . ASN . 5312 1 72 . LEU . 5312 1 73 . GLU . 5312 1 74 . GLY . 5312 1 75 . GLY . 5312 1 76 . ARG . 5312 1 77 . ALA . 5312 1 78 . ILE . 5312 1 79 . LEU . 5312 1 80 . GLN . 5312 1 81 . GLY . 5312 1 82 . LYS . 5312 1 83 . PHE . 5312 1 84 . THR . 5312 1 85 . HIS . 5312 1 86 . PHE . 5312 1 87 . LEU . 5312 1 88 . ILE . 5312 1 89 . ASN . 5312 1 90 . GLU . 5312 1 91 . ARG . 5312 1 92 . ILE . 5312 1 93 . GLU . 5312 1 94 . ASP . 5312 1 95 . TYR . 5312 1 96 . VAL . 5312 1 97 . ASN . 5312 1 98 . LYS . 5312 1 99 . PHE . 5312 1 100 . VAL . 5312 1 101 . ILE . 5312 1 102 . CYS . 5312 1 103 . HIS . 5312 1 104 . GLU . 5312 1 105 . CYS . 5312 1 106 . ASN . 5312 1 107 . ARG . 5312 1 108 . PRO . 5312 1 109 . ASP . 5312 1 110 . THR . 5312 1 111 . ARG . 5312 1 112 . ILE . 5312 1 113 . ILE . 5312 1 114 . ARG . 5312 1 115 . GLU . 5312 1 116 . GLY . 5312 1 117 . ARG . 5312 1 118 . ILE . 5312 1 119 . SER . 5312 1 120 . LEU . 5312 1 121 . LEU . 5312 1 122 . LYS . 5312 1 123 . CYS . 5312 1 124 . GLU . 5312 1 125 . ALA . 5312 1 126 . CYS . 5312 1 127 . GLY . 5312 1 128 . ALA . 5312 1 129 . LYS . 5312 1 130 . ALA . 5312 1 131 . PRO . 5312 1 132 . LEU . 5312 1 133 . LYS . 5312 1 134 . ASN . 5312 1 135 . VAL . 5312 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5312 1 . ASP 2 2 5312 1 . ASP 3 3 5312 1 . TYR 4 4 5312 1 . GLU 5 5 5312 1 . LYS 6 6 5312 1 . LEU 7 7 5312 1 . LEU 8 8 5312 1 . GLU 9 9 5312 1 . ARG 10 10 5312 1 . ALA 11 11 5312 1 . ILE 12 12 5312 1 . ASP 13 13 5312 1 . GLN 14 14 5312 1 . LEU 15 15 5312 1 . PRO 16 16 5312 1 . PRO 17 17 5312 1 . GLU 18 18 5312 1 . VAL 19 19 5312 1 . PHE 20 20 5312 1 . GLU 21 21 5312 1 . THR 22 22 5312 1 . LYS 23 23 5312 1 . ARG 24 24 5312 1 . PHE 25 25 5312 1 . GLU 26 26 5312 1 . VAL 27 27 5312 1 . PRO 28 28 5312 1 . LYS 29 29 5312 1 . ALA 30 30 5312 1 . TYR 31 31 5312 1 . SER 32 32 5312 1 . VAL 33 33 5312 1 . ILE 34 34 5312 1 . GLN 35 35 5312 1 . GLY 36 36 5312 1 . ASN 37 37 5312 1 . ARG 38 38 5312 1 . THR 39 39 5312 1 . PHE 40 40 5312 1 . ILE 41 41 5312 1 . GLN 42 42 5312 1 . ASN 43 43 5312 1 . PHE 44 44 5312 1 . ARG 45 45 5312 1 . GLU 46 46 5312 1 . VAL 47 47 5312 1 . ALA 48 48 5312 1 . ASP 49 49 5312 1 . ALA 50 50 5312 1 . LEU 51 51 5312 1 . ASN 52 52 5312 1 . ARG 53 53 5312 1 . ASP 54 54 5312 1 . PRO 55 55 5312 1 . GLN 56 56 5312 1 . HIS 57 57 5312 1 . LEU 58 58 5312 1 . LEU 59 59 5312 1 . LYS 60 60 5312 1 . PHE 61 61 5312 1 . LEU 62 62 5312 1 . LEU 63 63 5312 1 . ARG 64 64 5312 1 . GLU 65 65 5312 1 . LEU 66 66 5312 1 . GLY 67 67 5312 1 . THR 68 68 5312 1 . ALA 69 69 5312 1 . GLY 70 70 5312 1 . ASN 71 71 5312 1 . LEU 72 72 5312 1 . GLU 73 73 5312 1 . GLY 74 74 5312 1 . GLY 75 75 5312 1 . ARG 76 76 5312 1 . ALA 77 77 5312 1 . ILE 78 78 5312 1 . LEU 79 79 5312 1 . GLN 80 80 5312 1 . GLY 81 81 5312 1 . LYS 82 82 5312 1 . PHE 83 83 5312 1 . THR 84 84 5312 1 . HIS 85 85 5312 1 . PHE 86 86 5312 1 . LEU 87 87 5312 1 . ILE 88 88 5312 1 . ASN 89 89 5312 1 . GLU 90 90 5312 1 . ARG 91 91 5312 1 . ILE 92 92 5312 1 . GLU 93 93 5312 1 . ASP 94 94 5312 1 . TYR 95 95 5312 1 . VAL 96 96 5312 1 . ASN 97 97 5312 1 . LYS 98 98 5312 1 . PHE 99 99 5312 1 . VAL 100 100 5312 1 . ILE 101 101 5312 1 . CYS 102 102 5312 1 . HIS 103 103 5312 1 . GLU 104 104 5312 1 . CYS 105 105 5312 1 . ASN 106 106 5312 1 . ARG 107 107 5312 1 . PRO 108 108 5312 1 . ASP 109 109 5312 1 . THR 110 110 5312 1 . ARG 111 111 5312 1 . ILE 112 112 5312 1 . ILE 113 113 5312 1 . ARG 114 114 5312 1 . GLU 115 115 5312 1 . GLY 116 116 5312 1 . ARG 117 117 5312 1 . ILE 118 118 5312 1 . SER 119 119 5312 1 . LEU 120 120 5312 1 . LEU 121 121 5312 1 . LYS 122 122 5312 1 . CYS 123 123 5312 1 . GLU 124 124 5312 1 . ALA 125 125 5312 1 . CYS 126 126 5312 1 . GLY 127 127 5312 1 . ALA 128 128 5312 1 . LYS 129 129 5312 1 . ALA 130 130 5312 1 . PRO 131 131 5312 1 . LEU 132 132 5312 1 . LYS 133 133 5312 1 . ASN 134 134 5312 1 . VAL 135 135 5312 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5312 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 5312 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5312 _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 $aIF2beta . 145262 organism . 'Methanobacterium thermoautotrophicum' 'Methanothermobacter thermautotrophicus' . . Archaea . Methanobacterium thermoautotrophicum . . . . . . . . . . . . . . . . . . . . . 5312 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 5312 _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 $aIF2beta . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5312 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 5312 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 14:23:33 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Zn+2] SMILES ACDLabs 10.04 5312 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5312 ZN [Zn++] SMILES CACTVS 3.341 5312 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5312 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5312 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 5312 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 5312 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 5312 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5312 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5312 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5312 _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 'translation initiation factor 2 beta' '[U-13C; U-15N]' . . 1 $aIF2beta . . . 1.0 2.0 mM . . . . 5312 1 2 'ZINC (II) ION' . . . 2 $ZN . . 51 . . mM . . . . 5312 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5312 _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 'translation initiation factor 2 beta' [U-15N] . . 1 $aIF2beta . . . 1.0 2.0 mM . . . . 5312 2 2 'ZINC (II) ION' . . . 2 $ZN . . 51 . . mM . . . . 5312 2 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5312 _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 pH 6.0 0.2 na 5312 1 temperature 310 1 K 5312 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5312 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5312 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITYplus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5312 _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_1 Bruker DRX . 500 . . . 5312 1 2 NMR_spectrometer_2 Varian UNITYplus . 800 . . . 5312 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 5312 _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 '1H-15N NOESY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5312 1 2 '1H-15N TOCSY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5312 1 3 HNCA . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5312 1 4 HNCACB . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5312 1 5 CBCA(CO)NH . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5312 1 6 '1H-13C NOESY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5312 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 5312 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5312 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-15N TOCSY' _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 5312 _NMR_spec_expt.ID 3 _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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5312 _NMR_spec_expt.ID 4 _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_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5312 _NMR_spec_expt.ID 5 _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_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5312 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '1H-13C NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5312 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 5312 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5312 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5312 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_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_1 _Assigned_chem_shift_list.Entry_ID 5312 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_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 '1H-15N NOESY' . . . 5312 1 2 '1H-15N TOCSY' . . . 5312 1 3 HNCA . . . 5312 1 4 HNCACB . . . 5312 1 5 CBCA(CO)NH . . . 5312 1 6 '1H-13C NOESY' . . . 5312 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 MET CA C 13 55.7 0.20 . 1 . . . . . . . . 5312 1 2 . 1 1 1 1 MET CB C 13 33.2 0.20 . 1 . . . . . . . . 5312 1 3 . 1 1 2 2 ASP CA C 13 54.7 0.20 . 1 . . . . . . . . 5312 1 4 . 1 1 2 2 ASP CB C 13 41.4 0.20 . 1 . . . . . . . . 5312 1 5 . 1 1 3 3 ASP CA C 13 54.9 0.20 . 1 . . . . . . . . 5312 1 6 . 1 1 3 3 ASP CB C 13 41.1 0.20 . 1 . . . . . . . . 5312 1 7 . 1 1 4 4 TYR N N 15 121.0 0.25 . 1 . . . . . . . . 5312 1 8 . 1 1 4 4 TYR H H 1 8.06 0.01 . 1 . . . . . . . . 5312 1 9 . 1 1 4 4 TYR CA C 13 59.7 0.20 . 1 . . . . . . . . 5312 1 10 . 1 1 4 4 TYR HA H 1 4.33 0.01 . 1 . . . . . . . . 5312 1 11 . 1 1 4 4 TYR CB C 13 38.4 0.20 . 1 . . . . . . . . 5312 1 12 . 1 1 4 4 TYR HB2 H 1 3.06 0.01 . 2 . . . . . . . . 5312 1 13 . 1 1 5 5 GLU N N 15 120.9 0.25 . 1 . . . . . . . . 5312 1 14 . 1 1 5 5 GLU H H 1 8.24 0.01 . 1 . . . . . . . . 5312 1 15 . 1 1 5 5 GLU CA C 13 58.4 0.20 . 1 . . . . . . . . 5312 1 16 . 1 1 5 5 GLU HA H 1 4.05 0.01 . 1 . . . . . . . . 5312 1 17 . 1 1 5 5 GLU CB C 13 29.3 0.20 . 1 . . . . . . . . 5312 1 18 . 1 1 6 6 LYS CA C 13 57.1 0.20 . 1 . . . . . . . . 5312 1 19 . 1 1 6 6 LYS CB C 13 32.6 0.20 . 1 . . . . . . . . 5312 1 20 . 1 1 7 7 LEU N N 15 121.8 0.25 . 1 . . . . . . . . 5312 1 21 . 1 1 7 7 LEU H H 1 7.88 0.01 . 1 . . . . . . . . 5312 1 22 . 1 1 7 7 LEU CA C 13 56.0 0.20 . 1 . . . . . . . . 5312 1 23 . 1 1 7 7 LEU HA H 1 4.08 0.01 . 1 . . . . . . . . 5312 1 24 . 1 1 7 7 LEU CB C 13 42.0 0.20 . 1 . . . . . . . . 5312 1 25 . 1 1 8 8 LEU N N 15 121.8 0.25 . 1 . . . . . . . . 5312 1 26 . 1 1 8 8 LEU H H 1 7.88 0.01 . 1 . . . . . . . . 5312 1 27 . 1 1 8 8 LEU CA C 13 55.4 0.20 . 1 . . . . . . . . 5312 1 28 . 1 1 8 8 LEU HA H 1 4.22 0.01 . 1 . . . . . . . . 5312 1 29 . 1 1 8 8 LEU CB C 13 42.3 0.20 . 1 . . . . . . . . 5312 1 30 . 1 1 8 8 LEU HB2 H 1 1.65 0.01 . 2 . . . . . . . . 5312 1 31 . 1 1 8 8 LEU HD11 H 1 0.86 0.01 . 2 . . . . . . . . 5312 1 32 . 1 1 8 8 LEU HD12 H 1 0.86 0.01 . 2 . . . . . . . . 5312 1 33 . 1 1 8 8 LEU HD13 H 1 0.86 0.01 . 2 . . . . . . . . 5312 1 34 . 1 1 9 9 GLU N N 15 121.8 0.25 . 1 . . . . . . . . 5312 1 35 . 1 1 9 9 GLU H H 1 8.36 0.01 . 1 . . . . . . . . 5312 1 36 . 1 1 9 9 GLU CA C 13 56.6 0.20 . 1 . . . . . . . . 5312 1 37 . 1 1 9 9 GLU HA H 1 4.35 0.01 . 1 . . . . . . . . 5312 1 38 . 1 1 9 9 GLU CB C 13 30.2 0.20 . 1 . . . . . . . . 5312 1 39 . 1 1 10 10 ARG N N 15 121.1 0.25 . 1 . . . . . . . . 5312 1 40 . 1 1 10 10 ARG H H 1 8.20 0.01 . 1 . . . . . . . . 5312 1 41 . 1 1 10 10 ARG CA C 13 56.1 0.20 . 1 . . . . . . . . 5312 1 42 . 1 1 10 10 ARG HA H 1 4.34 0.01 . 1 . . . . . . . . 5312 1 43 . 1 1 10 10 ARG CB C 13 30.8 0.20 . 1 . . . . . . . . 5312 1 44 . 1 1 11 11 ALA N N 15 125.3 0.25 . 1 . . . . . . . . 5312 1 45 . 1 1 11 11 ALA H H 1 8.14 0.01 . 1 . . . . . . . . 5312 1 46 . 1 1 11 11 ALA CA C 13 52.5 0.20 . 1 . . . . . . . . 5312 1 47 . 1 1 11 11 ALA HA H 1 4.32 0.01 . 1 . . . . . . . . 5312 1 48 . 1 1 11 11 ALA CB C 13 13.5 0.20 . 1 . . . . . . . . 5312 1 49 . 1 1 11 11 ALA HB1 H 1 1.40 0.01 . 1 . . . . . . . . 5312 1 50 . 1 1 11 11 ALA HB2 H 1 1.40 0.01 . 1 . . . . . . . . 5312 1 51 . 1 1 11 11 ALA HB3 H 1 1.40 0.01 . 1 . . . . . . . . 5312 1 52 . 1 1 12 12 ILE N N 15 119.3 0.25 . 1 . . . . . . . . 5312 1 53 . 1 1 12 12 ILE H H 1 7.95 0.01 . 1 . . . . . . . . 5312 1 54 . 1 1 12 12 ILE CA C 13 61.7 0.20 . 1 . . . . . . . . 5312 1 55 . 1 1 12 12 ILE HA H 1 4.14 0.01 . 1 . . . . . . . . 5312 1 56 . 1 1 12 12 ILE CB C 13 38.8 0.20 . 1 . . . . . . . . 5312 1 57 . 1 1 12 12 ILE HB H 1 1.88 0.01 . 1 . . . . . . . . 5312 1 58 . 1 1 12 12 ILE HG21 H 1 1.21 0.01 . 1 . . . . . . . . 5312 1 59 . 1 1 12 12 ILE HG22 H 1 1.21 0.01 . 1 . . . . . . . . 5312 1 60 . 1 1 12 12 ILE HG23 H 1 1.21 0.01 . 1 . . . . . . . . 5312 1 61 . 1 1 12 12 ILE HG12 H 1 0.92 0.01 . 2 . . . . . . . . 5312 1 62 . 1 1 13 13 ASP N N 15 122.7 0.25 . 1 . . . . . . . . 5312 1 63 . 1 1 13 13 ASP H H 1 8.25 0.01 . 1 . . . . . . . . 5312 1 64 . 1 1 13 13 ASP CA C 13 54.4 0.20 . 1 . . . . . . . . 5312 1 65 . 1 1 13 13 ASP HA H 1 4.43 0.01 . 1 . . . . . . . . 5312 1 66 . 1 1 13 13 ASP CB C 13 40.9 0.20 . 1 . . . . . . . . 5312 1 67 . 1 1 14 14 GLN CA C 13 55.3 0.20 . 1 . . . . . . . . 5312 1 68 . 1 1 14 14 GLN CB C 13 29.5 0.20 . 1 . . . . . . . . 5312 1 69 . 1 1 15 15 LEU CA C 13 53.1 0.20 . 1 . . . . . . . . 5312 1 70 . 1 1 15 15 LEU HA H 1 4.59 0.01 . 1 . . . . . . . . 5312 1 71 . 1 1 15 15 LEU CB C 13 41.8 0.20 . 1 . . . . . . . . 5312 1 72 . 1 1 15 15 LEU HB2 H 1 1.47 0.01 . 2 . . . . . . . . 5312 1 73 . 1 1 15 15 LEU HB3 H 1 1.66 0.01 . 2 . . . . . . . . 5312 1 74 . 1 1 15 15 LEU CD1 C 13 17.8 0.20 . 2 . . . . . . . . 5312 1 75 . 1 1 15 15 LEU HD11 H 1 0.88 0.01 . 2 . . . . . . . . 5312 1 76 . 1 1 15 15 LEU HD12 H 1 0.88 0.01 . 2 . . . . . . . . 5312 1 77 . 1 1 15 15 LEU HD13 H 1 0.88 0.01 . 2 . . . . . . . . 5312 1 78 . 1 1 16 16 PRO CD C 13 50.5 0.20 . 1 . . . . . . . . 5312 1 79 . 1 1 16 16 PRO CA C 13 61.5 0.20 . 1 . . . . . . . . 5312 1 80 . 1 1 16 16 PRO HA H 1 4.71 0.01 . 1 . . . . . . . . 5312 1 81 . 1 1 16 16 PRO CB C 13 31.103 0.20 . 1 . . . . . . . . 5312 1 82 . 1 1 16 16 PRO HB2 H 1 2.37 0.01 . 2 . . . . . . . . 5312 1 83 . 1 1 16 16 PRO CG C 13 21.7 0.20 . 1 . . . . . . . . 5312 1 84 . 1 1 16 16 PRO HG2 H 1 1.97 0.01 . 2 . . . . . . . . 5312 1 85 . 1 1 16 16 PRO HG3 H 1 2.05 0.01 . 2 . . . . . . . . 5312 1 86 . 1 1 16 16 PRO HD2 H 1 3.58 0.01 . 2 . . . . . . . . 5312 1 87 . 1 1 16 16 PRO HD3 H 1 3.86 0.01 . 2 . . . . . . . . 5312 1 88 . 1 1 17 17 PRO CA C 13 63.4 0.20 . 1 . . . . . . . . 5312 1 89 . 1 1 17 17 PRO CB C 13 32.2 0.20 . 1 . . . . . . . . 5312 1 90 . 1 1 17 17 PRO HD2 H 1 3.71 0.01 . 2 . . . . . . . . 5312 1 91 . 1 1 17 17 PRO HD3 H 1 3.83 0.01 . 2 . . . . . . . . 5312 1 92 . 1 1 18 18 GLU N N 15 120.2 0.25 . 1 . . . . . . . . 5312 1 93 . 1 1 18 18 GLU H H 1 8.51 0.01 . 1 . . . . . . . . 5312 1 94 . 1 1 18 18 GLU CA C 13 57.1 0.20 . 1 . . . . . . . . 5312 1 95 . 1 1 18 18 GLU HA H 1 4.22 0.01 . 1 . . . . . . . . 5312 1 96 . 1 1 18 18 GLU CB C 13 29.8 0.20 . 1 . . . . . . . . 5312 1 97 . 1 1 18 18 GLU HB2 H 1 1.89 0.01 . 2 . . . . . . . . 5312 1 98 . 1 1 19 19 VAL N N 15 120.2 0.25 . 1 . . . . . . . . 5312 1 99 . 1 1 19 19 VAL H H 1 7.87 0.01 . 1 . . . . . . . . 5312 1 100 . 1 1 19 19 VAL CA C 13 62.7 0.20 . 1 . . . . . . . . 5312 1 101 . 1 1 19 19 VAL HA H 1 4.06 0.01 . 1 . . . . . . . . 5312 1 102 . 1 1 19 19 VAL CB C 13 27.1 0.20 . 1 . . . . . . . . 5312 1 103 . 1 1 19 19 VAL HB H 1 1.98 0.01 . 1 . . . . . . . . 5312 1 104 . 1 1 19 19 VAL CG1 C 13 15.0 0.20 . 1 . . . . . . . . 5312 1 105 . 1 1 19 19 VAL HG11 H 1 0.82 0.01 . 2 . . . . . . . . 5312 1 106 . 1 1 19 19 VAL HG12 H 1 0.82 0.01 . 2 . . . . . . . . 5312 1 107 . 1 1 19 19 VAL HG13 H 1 0.82 0.01 . 2 . . . . . . . . 5312 1 108 . 1 1 19 19 VAL CG2 C 13 15.5 0.20 . 1 . . . . . . . . 5312 1 109 . 1 1 19 19 VAL HG21 H 1 0.78 0.01 . 2 . . . . . . . . 5312 1 110 . 1 1 19 19 VAL HG22 H 1 0.78 0.01 . 2 . . . . . . . . 5312 1 111 . 1 1 19 19 VAL HG23 H 1 0.78 0.01 . 2 . . . . . . . . 5312 1 112 . 1 1 20 20 PHE N N 15 123.5 0.25 . 1 . . . . . . . . 5312 1 113 . 1 1 20 20 PHE H H 1 8.05 0.01 . 1 . . . . . . . . 5312 1 114 . 1 1 20 20 PHE CA C 13 57.8 0.20 . 1 . . . . . . . . 5312 1 115 . 1 1 20 20 PHE HA H 1 4.63 0.01 . 1 . . . . . . . . 5312 1 116 . 1 1 20 20 PHE CB C 13 39.7 0.20 . 1 . . . . . . . . 5312 1 117 . 1 1 20 20 PHE HB2 H 1 3.16 0.01 . 2 . . . . . . . . 5312 1 118 . 1 1 20 20 PHE HB3 H 1 2.96 0.01 . 2 . . . . . . . . 5312 1 119 . 1 1 21 21 GLU N N 15 122.7 0.25 . 1 . . . . . . . . 5312 1 120 . 1 1 21 21 GLU H H 1 8.17 0.01 . 1 . . . . . . . . 5312 1 121 . 1 1 21 21 GLU CA C 13 56.6 0.20 . 1 . . . . . . . . 5312 1 122 . 1 1 21 21 GLU HA H 1 4.33 0.01 . 1 . . . . . . . . 5312 1 123 . 1 1 21 21 GLU CB C 13 30.6 0.20 . 1 . . . . . . . . 5312 1 124 . 1 1 21 21 GLU HB2 H 1 1.97 0.01 . 2 . . . . . . . . 5312 1 125 . 1 1 21 21 GLU HB3 H 1 1.89 0.01 . 2 . . . . . . . . 5312 1 126 . 1 1 22 22 THR N N 15 115.9 0.25 . 1 . . . . . . . . 5312 1 127 . 1 1 22 22 THR H H 1 8.08 0.01 . 1 . . . . . . . . 5312 1 128 . 1 1 22 22 THR CA C 13 69.5 0.20 . 1 . . . . . . . . 5312 1 129 . 1 1 22 22 THR HA H 1 4.34 0.01 . 1 . . . . . . . . 5312 1 130 . 1 1 22 22 THR CB C 13 69.7 0.20 . 1 . . . . . . . . 5312 1 131 . 1 1 22 22 THR HB H 1 4.15 0.01 . 1 . . . . . . . . 5312 1 132 . 1 1 22 22 THR CG2 C 13 16.0 0.20 . 1 . . . . . . . . 5312 1 133 . 1 1 22 22 THR HG21 H 1 1.21 0.01 . 1 . . . . . . . . 5312 1 134 . 1 1 22 22 THR HG22 H 1 1.21 0.01 . 1 . . . . . . . . 5312 1 135 . 1 1 22 22 THR HG23 H 1 1.21 0.01 . 1 . . . . . . . . 5312 1 136 . 1 1 23 23 LYS N N 15 125.1 0.25 . 1 . . . . . . . . 5312 1 137 . 1 1 23 23 LYS H H 1 8.28 0.01 . 1 . . . . . . . . 5312 1 138 . 1 1 23 23 LYS CA C 13 56.1 0.20 . 1 . . . . . . . . 5312 1 139 . 1 1 23 23 LYS HA H 1 4.32 0.01 . 1 . . . . . . . . 5312 1 140 . 1 1 23 23 LYS CB C 13 33.0 0.20 . 1 . . . . . . . . 5312 1 141 . 1 1 23 23 LYS HB2 H 1 1.79 0.01 . 2 . . . . . . . . 5312 1 142 . 1 1 24 24 ARG N N 15 123.7 0.25 . 1 . . . . . . . . 5312 1 143 . 1 1 24 24 ARG H H 1 8.32 0.01 . 1 . . . . . . . . 5312 1 144 . 1 1 24 24 ARG CA C 13 56.0 0.20 . 1 . . . . . . . . 5312 1 145 . 1 1 24 24 ARG HA H 1 4.34 0.01 . 1 . . . . . . . . 5312 1 146 . 1 1 24 24 ARG CB C 13 31.1 0.20 . 1 . . . . . . . . 5312 1 147 . 1 1 25 25 PHE N N 15 124.3 0.25 . 1 . . . . . . . . 5312 1 148 . 1 1 25 25 PHE H H 1 8.37 0.01 . 1 . . . . . . . . 5312 1 149 . 1 1 25 25 PHE CA C 13 58.0 0.20 . 1 . . . . . . . . 5312 1 150 . 1 1 25 25 PHE HA H 1 4.55 0.01 . 1 . . . . . . . . 5312 1 151 . 1 1 25 25 PHE CB C 13 39.9 0.20 . 1 . . . . . . . . 5312 1 152 . 1 1 25 25 PHE HB2 H 1 3.07 0.01 . 2 . . . . . . . . 5312 1 153 . 1 1 25 25 PHE HB3 H 1 2.87 0.01 . 2 . . . . . . . . 5312 1 154 . 1 1 25 25 PHE HD1 H 1 7.18 0.01 . 3 . . . . . . . . 5312 1 155 . 1 1 26 26 GLU N N 15 127.8 0.25 . 1 . . . . . . . . 5312 1 156 . 1 1 26 26 GLU H H 1 7.73 0.01 . 1 . . . . . . . . 5312 1 157 . 1 1 26 26 GLU CA C 13 54.5 0.20 . 1 . . . . . . . . 5312 1 158 . 1 1 26 26 GLU HA H 1 4.22 0.01 . 1 . . . . . . . . 5312 1 159 . 1 1 26 26 GLU CB C 13 31.1 0.20 . 1 . . . . . . . . 5312 1 160 . 1 1 26 26 GLU HB2 H 1 2.06 0.01 . 2 . . . . . . . . 5312 1 161 . 1 1 26 26 GLU HB3 H 1 1.70 0.01 . 2 . . . . . . . . 5312 1 162 . 1 1 27 27 VAL N N 15 126.1 0.25 . 1 . . . . . . . . 5312 1 163 . 1 1 27 27 VAL H H 1 8.17 0.01 . 1 . . . . . . . . 5312 1 164 . 1 1 27 27 VAL CA C 13 60.4 0.20 . 1 . . . . . . . . 5312 1 165 . 1 1 27 27 VAL HA H 1 3.75 0.01 . 1 . . . . . . . . 5312 1 166 . 1 1 27 27 VAL CB C 13 26.3 0.20 . 1 . . . . . . . . 5312 1 167 . 1 1 27 27 VAL HB H 1 1.97 0.01 . 1 . . . . . . . . 5312 1 168 . 1 1 29 29 LYS N N 15 120.0 0.25 . 1 . . . . . . . . 5312 1 169 . 1 1 29 29 LYS H H 1 7.89 0.01 . 1 . . . . . . . . 5312 1 170 . 1 1 29 29 LYS HA H 1 4.31 0.01 . 1 . . . . . . . . 5312 1 171 . 1 1 30 30 ALA N N 15 126.1 0.25 . 1 . . . . . . . . 5312 1 172 . 1 1 30 30 ALA H H 1 9.29 0.01 . 1 . . . . . . . . 5312 1 173 . 1 1 30 30 ALA CA C 13 51.7 0.20 . 1 . . . . . . . . 5312 1 174 . 1 1 30 30 ALA HA H 1 4.92 0.01 . 1 . . . . . . . . 5312 1 175 . 1 1 30 30 ALA CB C 13 13.7 0.20 . 1 . . . . . . . . 5312 1 176 . 1 1 30 30 ALA HB1 H 1 1.53 0.01 . 1 . . . . . . . . 5312 1 177 . 1 1 30 30 ALA HB2 H 1 1.53 0.01 . 1 . . . . . . . . 5312 1 178 . 1 1 30 30 ALA HB3 H 1 1.53 0.01 . 1 . . . . . . . . 5312 1 179 . 1 1 31 31 TYR N N 15 126.1 0.25 . 1 . . . . . . . . 5312 1 180 . 1 1 31 31 TYR H H 1 9.27 0.01 . 1 . . . . . . . . 5312 1 181 . 1 1 31 31 TYR CA C 13 56.9 0.20 . 1 . . . . . . . . 5312 1 182 . 1 1 31 31 TYR HA H 1 4.82 0.01 . 1 . . . . . . . . 5312 1 183 . 1 1 31 31 TYR CB C 13 38.9 0.20 . 1 . . . . . . . . 5312 1 184 . 1 1 31 31 TYR HB2 H 1 4.15 0.01 . 2 . . . . . . . . 5312 1 185 . 1 1 31 31 TYR HB3 H 1 2.99 0.01 . 2 . . . . . . . . 5312 1 186 . 1 1 32 32 SER N N 15 120.1 0.25 . 1 . . . . . . . . 5312 1 187 . 1 1 32 32 SER H H 1 8.11 0.01 . 1 . . . . . . . . 5312 1 188 . 1 1 32 32 SER CA C 13 56.299 0.20 . 1 . . . . . . . . 5312 1 189 . 1 1 32 32 SER HA H 1 5.89 0.01 . 1 . . . . . . . . 5312 1 190 . 1 1 32 32 SER CB C 13 67.5 0.20 . 1 . . . . . . . . 5312 1 191 . 1 1 32 32 SER HB2 H 1 3.35 0.01 . 2 . . . . . . . . 5312 1 192 . 1 1 32 32 SER HB3 H 1 3.75 0.01 . 2 . . . . . . . . 5312 1 193 . 1 1 33 33 VAL N N 15 118.4 0.25 . 1 . . . . . . . . 5312 1 194 . 1 1 33 33 VAL H H 1 8.76 0.01 . 1 . . . . . . . . 5312 1 195 . 1 1 33 33 VAL CA C 13 60.2 0.20 . 1 . . . . . . . . 5312 1 196 . 1 1 33 33 VAL HA H 1 4.58 0.01 . 1 . . . . . . . . 5312 1 197 . 1 1 33 33 VAL CB C 13 36.3 0.20 . 1 . . . . . . . . 5312 1 198 . 1 1 33 33 VAL HB H 1 2.09 0.01 . 1 . . . . . . . . 5312 1 199 . 1 1 33 33 VAL CG1 C 13 14.7 0.20 . 1 . . . . . . . . 5312 1 200 . 1 1 33 33 VAL HG11 H 1 0.93 0.01 . 2 . . . . . . . . 5312 1 201 . 1 1 33 33 VAL HG12 H 1 0.93 0.01 . 2 . . . . . . . . 5312 1 202 . 1 1 33 33 VAL HG13 H 1 0.93 0.01 . 2 . . . . . . . . 5312 1 203 . 1 1 33 33 VAL CG2 C 13 15.4 0.20 . 1 . . . . . . . . 5312 1 204 . 1 1 33 33 VAL HG21 H 1 1.00 0.01 . 2 . . . . . . . . 5312 1 205 . 1 1 33 33 VAL HG22 H 1 1.00 0.01 . 2 . . . . . . . . 5312 1 206 . 1 1 33 33 VAL HG23 H 1 1.00 0.01 . 2 . . . . . . . . 5312 1 207 . 1 1 34 34 ILE N N 15 127.0 0.25 . 1 . . . . . . . . 5312 1 208 . 1 1 34 34 ILE H H 1 8.51 0.01 . 1 . . . . . . . . 5312 1 209 . 1 1 34 34 ILE CA C 13 61.1 0.20 . 1 . . . . . . . . 5312 1 210 . 1 1 34 34 ILE HA H 1 4.82 0.01 . 1 . . . . . . . . 5312 1 211 . 1 1 34 34 ILE CB C 13 39.4 0.20 . 1 . . . . . . . . 5312 1 212 . 1 1 34 34 ILE HB H 1 1.69 0.01 . 1 . . . . . . . . 5312 1 213 . 1 1 34 34 ILE CG2 C 13 11.8 0.20 . 2 . . . . . . . . 5312 1 214 . 1 1 34 34 ILE HG21 H 1 0.91 0.01 . 1 . . . . . . . . 5312 1 215 . 1 1 34 34 ILE HG22 H 1 0.91 0.01 . 1 . . . . . . . . 5312 1 216 . 1 1 34 34 ILE HG23 H 1 0.91 0.01 . 1 . . . . . . . . 5312 1 217 . 1 1 34 34 ILE CD1 C 13 8.7 0.20 . 1 . . . . . . . . 5312 1 218 . 1 1 34 34 ILE HD11 H 1 0.73 0.01 . 1 . . . . . . . . 5312 1 219 . 1 1 34 34 ILE HD12 H 1 0.73 0.01 . 1 . . . . . . . . 5312 1 220 . 1 1 34 34 ILE HD13 H 1 0.73 0.01 . 1 . . . . . . . . 5312 1 221 . 1 1 35 35 GLN N N 15 129.4 0.25 . 1 . . . . . . . . 5312 1 222 . 1 1 35 35 GLN H H 1 8.91 0.01 . 1 . . . . . . . . 5312 1 223 . 1 1 35 35 GLN CA C 13 55.0 0.20 . 1 . . . . . . . . 5312 1 224 . 1 1 35 35 GLN HA H 1 4.62 0.01 . 1 . . . . . . . . 5312 1 225 . 1 1 35 35 GLN CB C 13 30.9 0.20 . 1 . . . . . . . . 5312 1 226 . 1 1 35 35 GLN HB2 H 1 2.18 0.01 . 2 . . . . . . . . 5312 1 227 . 1 1 36 36 GLY N N 15 118.5 0.25 . 1 . . . . . . . . 5312 1 228 . 1 1 36 36 GLY H H 1 9.02 0.01 . 1 . . . . . . . . 5312 1 229 . 1 1 36 36 GLY CA C 13 47.4 0.20 . 1 . . . . . . . . 5312 1 230 . 1 1 36 36 GLY HA2 H 1 3.96 0.01 . 2 . . . . . . . . 5312 1 231 . 1 1 36 36 GLY HA3 H 1 3.65 0.01 . 2 . . . . . . . . 5312 1 232 . 1 1 37 37 ASN N N 15 125.3 0.25 . 1 . . . . . . . . 5312 1 233 . 1 1 37 37 ASN H H 1 8.66 0.01 . 1 . . . . . . . . 5312 1 234 . 1 1 37 37 ASN CA C 13 52.0 0.20 . 1 . . . . . . . . 5312 1 235 . 1 1 37 37 ASN HA H 1 4.83 0.01 . 1 . . . . . . . . 5312 1 236 . 1 1 37 37 ASN CB C 13 38.7 0.20 . 1 . . . . . . . . 5312 1 237 . 1 1 37 37 ASN HB2 H 1 2.67 0.01 . 2 . . . . . . . . 5312 1 238 . 1 1 37 37 ASN HB3 H 1 2.97 0.01 . 2 . . . . . . . . 5312 1 239 . 1 1 38 38 ARG N N 15 118.4 0.25 . 1 . . . . . . . . 5312 1 240 . 1 1 38 38 ARG H H 1 7.65 0.01 . 1 . . . . . . . . 5312 1 241 . 1 1 38 38 ARG CA C 13 55.3 0.20 . 1 . . . . . . . . 5312 1 242 . 1 1 38 38 ARG HA H 1 5.18 0.01 . 1 . . . . . . . . 5312 1 243 . 1 1 38 38 ARG CB C 13 35.3 0.20 . 1 . . . . . . . . 5312 1 244 . 1 1 38 38 ARG HB2 H 1 1.79 0.01 . 2 . . . . . . . . 5312 1 245 . 1 1 38 38 ARG HB3 H 1 2.96 0.01 . 2 . . . . . . . . 5312 1 246 . 1 1 38 38 ARG CG C 13 21.8 0.20 . 1 . . . . . . . . 5312 1 247 . 1 1 38 38 ARG HG2 H 1 1.66 0.01 . 2 . . . . . . . . 5312 1 248 . 1 1 38 38 ARG CD C 13 44.1 0.20 . 1 . . . . . . . . 5312 1 249 . 1 1 38 38 ARG HD2 H 1 3.20 0.01 . 2 . . . . . . . . 5312 1 250 . 1 1 38 38 ARG HD3 H 1 2.96 0.01 . 2 . . . . . . . . 5312 1 251 . 1 1 39 39 THR N N 15 115.9 0.25 . 1 . . . . . . . . 5312 1 252 . 1 1 39 39 THR H H 1 8.82 0.01 . 1 . . . . . . . . 5312 1 253 . 1 1 39 39 THR CA C 13 62.4 0.20 . 1 . . . . . . . . 5312 1 254 . 1 1 39 39 THR HA H 1 5.01 0.01 . 1 . . . . . . . . 5312 1 255 . 1 1 39 39 THR CB C 13 71.6 0.20 . 1 . . . . . . . . 5312 1 256 . 1 1 39 39 THR HB H 1 3.95 0.01 . 1 . . . . . . . . 5312 1 257 . 1 1 39 39 THR CG2 C 13 21.034 0.20 . 1 . . . . . . . . 5312 1 258 . 1 1 39 39 THR HG21 H 1 1.30 0.01 . 1 . . . . . . . . 5312 1 259 . 1 1 39 39 THR HG22 H 1 1.30 0.01 . 1 . . . . . . . . 5312 1 260 . 1 1 39 39 THR HG23 H 1 1.30 0.01 . 1 . . . . . . . . 5312 1 261 . 1 1 40 40 PHE N N 15 126.9 0.25 . 1 . . . . . . . . 5312 1 262 . 1 1 40 40 PHE H H 1 9.61 0.01 . 1 . . . . . . . . 5312 1 263 . 1 1 40 40 PHE CA C 13 55.5 0.20 . 1 . . . . . . . . 5312 1 264 . 1 1 40 40 PHE HA H 1 5.21 0.01 . 1 . . . . . . . . 5312 1 265 . 1 1 40 40 PHE CB C 13 40.7 0.20 . 1 . . . . . . . . 5312 1 266 . 1 1 40 40 PHE HB2 H 1 2.77 0.01 . 2 . . . . . . . . 5312 1 267 . 1 1 40 40 PHE HB3 H 1 3.16 0.01 . 2 . . . . . . . . 5312 1 268 . 1 1 40 40 PHE HD2 H 1 7.12 0.01 . 3 . . . . . . . . 5312 1 269 . 1 1 41 41 ILE N N 15 122.7 0.25 . 1 . . . . . . . . 5312 1 270 . 1 1 41 41 ILE H H 1 9.55 0.01 . 1 . . . . . . . . 5312 1 271 . 1 1 41 41 ILE CA C 13 61.5 0.20 . 1 . . . . . . . . 5312 1 272 . 1 1 41 41 ILE HA H 1 4.62 0.01 . 1 . . . . . . . . 5312 1 273 . 1 1 41 41 ILE CB C 13 37.1 0.20 . 1 . . . . . . . . 5312 1 274 . 1 1 41 41 ILE HB H 1 2.00 0.01 . 1 . . . . . . . . 5312 1 275 . 1 1 41 41 ILE CG2 C 13 13.2 0.20 . 2 . . . . . . . . 5312 1 276 . 1 1 41 41 ILE HG21 H 1 1.11 0.01 . 1 . . . . . . . . 5312 1 277 . 1 1 41 41 ILE HG22 H 1 1.11 0.01 . 1 . . . . . . . . 5312 1 278 . 1 1 41 41 ILE HG23 H 1 1.11 0.01 . 1 . . . . . . . . 5312 1 279 . 1 1 41 41 ILE HG12 H 1 0.91 0.01 . 2 . . . . . . . . 5312 1 280 . 1 1 41 41 ILE CD1 C 13 8.7 0.20 . 1 . . . . . . . . 5312 1 281 . 1 1 41 41 ILE HD11 H 1 0.72 0.01 . 1 . . . . . . . . 5312 1 282 . 1 1 41 41 ILE HD12 H 1 0.72 0.01 . 1 . . . . . . . . 5312 1 283 . 1 1 41 41 ILE HD13 H 1 0.72 0.01 . 1 . . . . . . . . 5312 1 284 . 1 1 42 42 GLN N N 15 126.1 0.25 . 1 . . . . . . . . 5312 1 285 . 1 1 42 42 GLN H H 1 8.91 0.01 . 1 . . . . . . . . 5312 1 286 . 1 1 42 42 GLN CA C 13 58.7 0.20 . 1 . . . . . . . . 5312 1 287 . 1 1 42 42 GLN HA H 1 4.42 0.01 . 1 . . . . . . . . 5312 1 288 . 1 1 42 42 GLN CB C 13 30.1 0.20 . 1 . . . . . . . . 5312 1 289 . 1 1 43 43 ASN N N 15 116.8 0.25 . 1 . . . . . . . . 5312 1 290 . 1 1 43 43 ASN H H 1 8.53 0.01 . 1 . . . . . . . . 5312 1 291 . 1 1 43 43 ASN CA C 13 51.6 0.20 . 1 . . . . . . . . 5312 1 292 . 1 1 43 43 ASN HA H 1 5.41 0.01 . 1 . . . . . . . . 5312 1 293 . 1 1 43 43 ASN CB C 13 37.5 0.20 . 1 . . . . . . . . 5312 1 294 . 1 1 43 43 ASN HB2 H 1 3.26 0.01 . 2 . . . . . . . . 5312 1 295 . 1 1 43 43 ASN HB3 H 1 2.69 0.01 . 2 . . . . . . . . 5312 1 296 . 1 1 44 44 PHE N N 15 120.1 0.25 . 1 . . . . . . . . 5312 1 297 . 1 1 44 44 PHE H H 1 7.05 0.01 . 1 . . . . . . . . 5312 1 298 . 1 1 44 44 PHE CA C 13 63.9 0.20 . 1 . . . . . . . . 5312 1 299 . 1 1 44 44 PHE HA H 1 3.67 0.01 . 1 . . . . . . . . 5312 1 300 . 1 1 44 44 PHE CB C 13 40.7 0.20 . 1 . . . . . . . . 5312 1 301 . 1 1 44 44 PHE HB2 H 1 2.95 0.01 . 2 . . . . . . . . 5312 1 302 . 1 1 44 44 PHE HB3 H 1 3.05 0.01 . 2 . . . . . . . . 5312 1 303 . 1 1 45 45 ARG N N 15 117.6 0.25 . 1 . . . . . . . . 5312 1 304 . 1 1 45 45 ARG H H 1 8.34 0.01 . 1 . . . . . . . . 5312 1 305 . 1 1 45 45 ARG CA C 13 59.6 0.20 . 1 . . . . . . . . 5312 1 306 . 1 1 45 45 ARG HA H 1 3.74 0.01 . 1 . . . . . . . . 5312 1 307 . 1 1 45 45 ARG CB C 13 24.0 0.20 . 1 . . . . . . . . 5312 1 308 . 1 1 45 45 ARG HB2 H 1 2.06 0.01 . 2 . . . . . . . . 5312 1 309 . 1 1 45 45 ARG CG C 13 27.47 0.20 . 1 . . . . . . . . 5312 1 310 . 1 1 45 45 ARG HG2 H 1 1.74 0.01 . 2 . . . . . . . . 5312 1 311 . 1 1 45 45 ARG CD C 13 43.1 0.20 . 1 . . . . . . . . 5312 1 312 . 1 1 45 45 ARG HD2 H 1 3.29 0.01 . 2 . . . . . . . . 5312 1 313 . 1 1 46 46 GLU N N 15 120.0 0.25 . 1 . . . . . . . . 5312 1 314 . 1 1 46 46 GLU H H 1 7.99 0.01 . 1 . . . . . . . . 5312 1 315 . 1 1 46 46 GLU CA C 13 60.0 0.20 . 1 . . . . . . . . 5312 1 316 . 1 1 46 46 GLU HA H 1 4.09 0.01 . 1 . . . . . . . . 5312 1 317 . 1 1 46 46 GLU CB C 13 23.6 0.20 . 1 . . . . . . . . 5312 1 318 . 1 1 46 46 GLU HB2 H 1 2.17 0.01 . 2 . . . . . . . . 5312 1 319 . 1 1 46 46 GLU CG C 13 37.0 0.20 . 1 . . . . . . . . 5312 1 320 . 1 1 46 46 GLU HG2 H 1 2.37 0.01 . 2 . . . . . . . . 5312 1 321 . 1 1 47 47 VAL N N 15 121.8 0.25 . 1 . . . . . . . . 5312 1 322 . 1 1 47 47 VAL H H 1 7.71 0.01 . 1 . . . . . . . . 5312 1 323 . 1 1 47 47 VAL CA C 13 66.7 0.20 . 1 . . . . . . . . 5312 1 324 . 1 1 47 47 VAL HA H 1 3.33 0.01 . 1 . . . . . . . . 5312 1 325 . 1 1 47 47 VAL CB C 13 25.3 0.20 . 1 . . . . . . . . 5312 1 326 . 1 1 47 47 VAL HB H 1 1.89 0.01 . 1 . . . . . . . . 5312 1 327 . 1 1 47 47 VAL CG1 C 13 15.1 0.20 . 1 . . . . . . . . 5312 1 328 . 1 1 47 47 VAL HG11 H 1 0.53 0.01 . 2 . . . . . . . . 5312 1 329 . 1 1 47 47 VAL HG12 H 1 0.53 0.01 . 2 . . . . . . . . 5312 1 330 . 1 1 47 47 VAL HG13 H 1 0.53 0.01 . 2 . . . . . . . . 5312 1 331 . 1 1 47 47 VAL CG2 C 13 16.4 0.20 . 1 . . . . . . . . 5312 1 332 . 1 1 47 47 VAL HG21 H 1 0.72 0.01 . 2 . . . . . . . . 5312 1 333 . 1 1 47 47 VAL HG22 H 1 0.72 0.01 . 2 . . . . . . . . 5312 1 334 . 1 1 47 47 VAL HG23 H 1 0.72 0.01 . 2 . . . . . . . . 5312 1 335 . 1 1 48 48 ALA N N 15 121.0 0.25 . 1 . . . . . . . . 5312 1 336 . 1 1 48 48 ALA H H 1 7.56 0.01 . 1 . . . . . . . . 5312 1 337 . 1 1 48 48 ALA CA C 13 55.9 0.20 . 1 . . . . . . . . 5312 1 338 . 1 1 48 48 ALA HA H 1 3.55 0.01 . 1 . . . . . . . . 5312 1 339 . 1 1 48 48 ALA CB C 13 11.3 0.20 . 1 . . . . . . . . 5312 1 340 . 1 1 48 48 ALA HB1 H 1 1.19 0.01 . 1 . . . . . . . . 5312 1 341 . 1 1 48 48 ALA HB2 H 1 1.19 0.01 . 1 . . . . . . . . 5312 1 342 . 1 1 48 48 ALA HB3 H 1 1.19 0.01 . 1 . . . . . . . . 5312 1 343 . 1 1 49 49 ASP N N 15 118.4 0.25 . 1 . . . . . . . . 5312 1 344 . 1 1 49 49 ASP H H 1 8.93 0.01 . 1 . . . . . . . . 5312 1 345 . 1 1 49 49 ASP CA C 13 57.2 0.20 . 1 . . . . . . . . 5312 1 346 . 1 1 49 49 ASP HA H 1 4.53 0.01 . 1 . . . . . . . . 5312 1 347 . 1 1 49 49 ASP CB C 13 40.1 0.20 . 1 . . . . . . . . 5312 1 348 . 1 1 49 49 ASP HB2 H 1 2.64 0.01 . 2 . . . . . . . . 5312 1 349 . 1 1 49 49 ASP HB3 H 1 2.78 0.01 . 2 . . . . . . . . 5312 1 350 . 1 1 50 50 ALA N N 15 124.4 0.25 . 1 . . . . . . . . 5312 1 351 . 1 1 50 50 ALA H H 1 7.95 0.01 . 1 . . . . . . . . 5312 1 352 . 1 1 50 50 ALA CA C 13 54.7 0.20 . 1 . . . . . . . . 5312 1 353 . 1 1 50 50 ALA HA H 1 4.23 0.01 . 1 . . . . . . . . 5312 1 354 . 1 1 50 50 ALA CB C 13 12.5 0.20 . 1 . . . . . . . . 5312 1 355 . 1 1 50 50 ALA HB1 H 1 1.60 0.01 . 1 . . . . . . . . 5312 1 356 . 1 1 50 50 ALA HB2 H 1 1.60 0.01 . 1 . . . . . . . . 5312 1 357 . 1 1 50 50 ALA HB3 H 1 1.60 0.01 . 1 . . . . . . . . 5312 1 358 . 1 1 51 51 LEU N N 15 115.1 0.25 . 1 . . . . . . . . 5312 1 359 . 1 1 51 51 LEU H H 1 7.41 0.01 . 1 . . . . . . . . 5312 1 360 . 1 1 51 51 LEU CA C 13 54.1 0.20 . 1 . . . . . . . . 5312 1 361 . 1 1 51 51 LEU HA H 1 4.33 0.01 . 1 . . . . . . . . 5312 1 362 . 1 1 51 51 LEU CB C 13 42.3 0.20 . 1 . . . . . . . . 5312 1 363 . 1 1 51 51 LEU HB2 H 1 1.88 0.01 . 2 . . . . . . . . 5312 1 364 . 1 1 51 51 LEU CG C 13 21.4 0.20 . 1 . . . . . . . . 5312 1 365 . 1 1 51 51 LEU HG H 1 1.60 0.01 . 1 . . . . . . . . 5312 1 366 . 1 1 51 51 LEU CD1 C 13 18.4 0.20 . 2 . . . . . . . . 5312 1 367 . 1 1 51 51 LEU HD11 H 1 1.01 0.01 . 2 . . . . . . . . 5312 1 368 . 1 1 51 51 LEU HD12 H 1 1.01 0.01 . 2 . . . . . . . . 5312 1 369 . 1 1 51 51 LEU HD13 H 1 1.01 0.01 . 2 . . . . . . . . 5312 1 370 . 1 1 51 51 LEU CD2 C 13 20.5 0.20 . 2 . . . . . . . . 5312 1 371 . 1 1 51 51 LEU HD21 H 1 1.20 0.01 . 2 . . . . . . . . 5312 1 372 . 1 1 51 51 LEU HD22 H 1 1.20 0.01 . 2 . . . . . . . . 5312 1 373 . 1 1 51 51 LEU HD23 H 1 1.20 0.01 . 2 . . . . . . . . 5312 1 374 . 1 1 52 52 ASN N N 15 117.6 0.25 . 1 . . . . . . . . 5312 1 375 . 1 1 52 52 ASN H H 1 8.18 0.01 . 1 . . . . . . . . 5312 1 376 . 1 1 52 52 ASN CA C 13 54.0 0.20 . 1 . . . . . . . . 5312 1 377 . 1 1 52 52 ASN HA H 1 4.43 0.01 . 1 . . . . . . . . 5312 1 378 . 1 1 52 52 ASN CB C 13 37.3 0.20 . 1 . . . . . . . . 5312 1 379 . 1 1 52 52 ASN HB2 H 1 3.25 0.01 . 2 . . . . . . . . 5312 1 380 . 1 1 52 52 ASN HB3 H 1 2.86 0.01 . 2 . . . . . . . . 5312 1 381 . 1 1 53 53 ARG N N 15 118.5 0.25 . 1 . . . . . . . . 5312 1 382 . 1 1 53 53 ARG H H 1 8.05 0.01 . 1 . . . . . . . . 5312 1 383 . 1 1 53 53 ARG CA C 13 51.9 0.20 . 1 . . . . . . . . 5312 1 384 . 1 1 53 53 ARG HA H 1 4.86 0.01 . 1 . . . . . . . . 5312 1 385 . 1 1 53 53 ARG CB C 13 33.9 0.20 . 1 . . . . . . . . 5312 1 386 . 1 1 54 54 ASP N N 15 123.5 0.25 . 1 . . . . . . . . 5312 1 387 . 1 1 54 54 ASP H H 1 8.48 0.01 . 1 . . . . . . . . 5312 1 388 . 1 1 54 54 ASP CA C 13 51.5 0.20 . 1 . . . . . . . . 5312 1 389 . 1 1 54 54 ASP HA H 1 4.74 0.01 . 1 . . . . . . . . 5312 1 390 . 1 1 54 54 ASP CB C 13 42.0 0.20 . 1 . . . . . . . . 5312 1 391 . 1 1 55 55 PRO CA C 13 65.4 0.20 . 1 . . . . . . . . 5312 1 392 . 1 1 55 55 PRO HA H 1 4.00 0.01 . 1 . . . . . . . . 5312 1 393 . 1 1 55 55 PRO CB C 13 26.8 0.20 . 1 . . . . . . . . 5312 1 394 . 1 1 55 55 PRO HB2 H 1 2.15 0.01 . 2 . . . . . . . . 5312 1 395 . 1 1 56 56 GLN N N 15 115.9 0.25 . 1 . . . . . . . . 5312 1 396 . 1 1 56 56 GLN H H 1 8.73 0.01 . 1 . . . . . . . . 5312 1 397 . 1 1 56 56 GLN CA C 13 59.0 0.20 . 1 . . . . . . . . 5312 1 398 . 1 1 56 56 GLN CB C 13 28.3 0.20 . 1 . . . . . . . . 5312 1 399 . 1 1 56 56 GLN HB2 H 1 2.18 0.01 . 2 . . . . . . . . 5312 1 400 . 1 1 56 56 GLN HB3 H 1 2.09 0.01 . 2 . . . . . . . . 5312 1 401 . 1 1 56 56 GLN HG2 H 1 2.56 0.01 . 2 . . . . . . . . 5312 1 402 . 1 1 56 56 GLN HG3 H 1 2.38 0.01 . 2 . . . . . . . . 5312 1 403 . 1 1 57 57 HIS N N 15 122.7 0.25 . 1 . . . . . . . . 5312 1 404 . 1 1 57 57 HIS H H 1 7.67 0.01 . 1 . . . . . . . . 5312 1 405 . 1 1 57 57 HIS CA C 13 61.7 0.20 . 1 . . . . . . . . 5312 1 406 . 1 1 57 57 HIS HA H 1 4.04 0.01 . 1 . . . . . . . . 5312 1 407 . 1 1 57 57 HIS CB C 13 25.7 0.20 . 1 . . . . . . . . 5312 1 408 . 1 1 57 57 HIS HB2 H 1 3.26 0.01 . 2 . . . . . . . . 5312 1 409 . 1 1 58 58 LEU N N 15 119.4 0.25 . 1 . . . . . . . . 5312 1 410 . 1 1 58 58 LEU H H 1 7.05 0.01 . 1 . . . . . . . . 5312 1 411 . 1 1 58 58 LEU CA C 13 57.8 0.20 . 1 . . . . . . . . 5312 1 412 . 1 1 58 58 LEU HA H 1 3.67 0.01 . 1 . . . . . . . . 5312 1 413 . 1 1 58 58 LEU CB C 13 41.0 0.20 . 1 . . . . . . . . 5312 1 414 . 1 1 58 58 LEU HB2 H 1 1.61 0.01 . 2 . . . . . . . . 5312 1 415 . 1 1 58 58 LEU CG C 13 21.6 0.20 . 1 . . . . . . . . 5312 1 416 . 1 1 58 58 LEU HG H 1 1.11 0.01 . 1 . . . . . . . . 5312 1 417 . 1 1 58 58 LEU CD1 C 13 25.322 0.20 . 2 . . . . . . . . 5312 1 418 . 1 1 58 58 LEU HD11 H 1 -0.07 0.01 . 2 . . . . . . . . 5312 1 419 . 1 1 58 58 LEU HD12 H 1 -0.07 0.01 . 2 . . . . . . . . 5312 1 420 . 1 1 58 58 LEU HD13 H 1 -0.07 0.01 . 2 . . . . . . . . 5312 1 421 . 1 1 58 58 LEU CD2 C 13 19.5 0.20 . 2 . . . . . . . . 5312 1 422 . 1 1 58 58 LEU HD21 H 1 0.06 0.01 . 2 . . . . . . . . 5312 1 423 . 1 1 58 58 LEU HD22 H 1 0.06 0.01 . 2 . . . . . . . . 5312 1 424 . 1 1 58 58 LEU HD23 H 1 0.06 0.01 . 2 . . . . . . . . 5312 1 425 . 1 1 59 59 LEU N N 15 118.5 0.25 . 1 . . . . . . . . 5312 1 426 . 1 1 59 59 LEU H H 1 8.62 0.01 . 1 . . . . . . . . 5312 1 427 . 1 1 59 59 LEU CA C 13 58.5 0.20 . 1 . . . . . . . . 5312 1 428 . 1 1 59 59 LEU CB C 13 41.2 0.20 . 1 . . . . . . . . 5312 1 429 . 1 1 60 60 LYS N N 15 118.4 0.25 . 1 . . . . . . . . 5312 1 430 . 1 1 60 60 LYS H H 1 8.05 0.01 . 1 . . . . . . . . 5312 1 431 . 1 1 60 60 LYS CA C 13 60.5 0.20 . 1 . . . . . . . . 5312 1 432 . 1 1 60 60 LYS CB C 13 32.1 0.20 . 1 . . . . . . . . 5312 1 433 . 1 1 61 61 PHE N N 15 119.3 0.25 . 1 . . . . . . . . 5312 1 434 . 1 1 61 61 PHE H H 1 7.54 0.01 . 1 . . . . . . . . 5312 1 435 . 1 1 61 61 PHE CA C 13 61.7 0.20 . 1 . . . . . . . . 5312 1 436 . 1 1 61 61 PHE HA H 1 4.13 0.01 . 1 . . . . . . . . 5312 1 437 . 1 1 61 61 PHE CB C 13 38.9 0.20 . 1 . . . . . . . . 5312 1 438 . 1 1 61 61 PHE HB2 H 1 3.27 0.01 . 2 . . . . . . . . 5312 1 439 . 1 1 61 61 PHE HB3 H 1 2.97 0.01 . 2 . . . . . . . . 5312 1 440 . 1 1 61 61 PHE HD1 H 1 6.21 0.01 . 3 . . . . . . . . 5312 1 441 . 1 1 62 62 LEU N N 15 120.1 0.25 . 1 . . . . . . . . 5312 1 442 . 1 1 62 62 LEU H H 1 8.15 0.01 . 1 . . . . . . . . 5312 1 443 . 1 1 62 62 LEU CA C 13 58.5 0.20 . 1 . . . . . . . . 5312 1 444 . 1 1 62 62 LEU HA H 1 4.06 0.01 . 1 . . . . . . . . 5312 1 445 . 1 1 62 62 LEU CB C 13 42.0 0.20 . 1 . . . . . . . . 5312 1 446 . 1 1 63 63 LEU N N 15 116.9 0.25 . 1 . . . . . . . . 5312 1 447 . 1 1 63 63 LEU H H 1 8.82 0.01 . 1 . . . . . . . . 5312 1 448 . 1 1 63 63 LEU CA C 13 58.2 0.20 . 1 . . . . . . . . 5312 1 449 . 1 1 63 63 LEU CB C 13 39.5 0.20 . 1 . . . . . . . . 5312 1 450 . 1 1 64 64 ARG N N 15 118.5 0.25 . 1 . . . . . . . . 5312 1 451 . 1 1 64 64 ARG H H 1 7.57 0.01 . 1 . . . . . . . . 5312 1 452 . 1 1 64 64 ARG CA C 13 58.6 0.20 . 1 . . . . . . . . 5312 1 453 . 1 1 64 64 ARG HA H 1 4.10 0.01 . 1 . . . . . . . . 5312 1 454 . 1 1 64 64 ARG CB C 13 30.0 0.20 . 1 . . . . . . . . 5312 1 455 . 1 1 64 64 ARG HB2 H 1 1.90 0.01 . 2 . . . . . . . . 5312 1 456 . 1 1 65 65 GLU N N 15 118.5 0.25 . 1 . . . . . . . . 5312 1 457 . 1 1 65 65 GLU H H 1 8.09 0.01 . 1 . . . . . . . . 5312 1 458 . 1 1 65 65 GLU CA C 13 58.3 0.20 . 1 . . . . . . . . 5312 1 459 . 1 1 65 65 GLU HA H 1 3.80 0.01 . 1 . . . . . . . . 5312 1 460 . 1 1 65 65 GLU CB C 13 29.8 0.20 . 1 . . . . . . . . 5312 1 461 . 1 1 66 66 LEU N N 15 116.8 0.25 . 1 . . . . . . . . 5312 1 462 . 1 1 66 66 LEU H H 1 8.24 0.01 . 1 . . . . . . . . 5312 1 463 . 1 1 66 66 LEU CA C 13 55.1 0.20 . 1 . . . . . . . . 5312 1 464 . 1 1 66 66 LEU HA H 1 4.14 0.01 . 1 . . . . . . . . 5312 1 465 . 1 1 66 66 LEU CB C 13 41.3 0.20 . 1 . . . . . . . . 5312 1 466 . 1 1 66 66 LEU HB2 H 1 0.93 0.01 . 2 . . . . . . . . 5312 1 467 . 1 1 66 66 LEU HB3 H 1 1.26 0.01 . 2 . . . . . . . . 5312 1 468 . 1 1 66 66 LEU CG C 13 21.2 0.20 . 1 . . . . . . . . 5312 1 469 . 1 1 66 66 LEU HG H 1 1.38 0.01 . 1 . . . . . . . . 5312 1 470 . 1 1 66 66 LEU CD1 C 13 19.3 0.20 . 2 . . . . . . . . 5312 1 471 . 1 1 66 66 LEU HD11 H 1 -0.07 0.01 . 2 . . . . . . . . 5312 1 472 . 1 1 66 66 LEU HD12 H 1 -0.07 0.01 . 2 . . . . . . . . 5312 1 473 . 1 1 66 66 LEU HD13 H 1 -0.07 0.01 . 2 . . . . . . . . 5312 1 474 . 1 1 66 66 LEU CD2 C 13 16.4 0.20 . 2 . . . . . . . . 5312 1 475 . 1 1 66 66 LEU HD21 H 1 0.42 0.01 . 2 . . . . . . . . 5312 1 476 . 1 1 66 66 LEU HD22 H 1 0.42 0.01 . 2 . . . . . . . . 5312 1 477 . 1 1 66 66 LEU HD23 H 1 0.42 0.01 . 2 . . . . . . . . 5312 1 478 . 1 1 67 67 GLY N N 15 110.0 0.25 . 1 . . . . . . . . 5312 1 479 . 1 1 67 67 GLY H H 1 7.47 0.01 . 1 . . . . . . . . 5312 1 480 . 1 1 67 67 GLY CA C 13 46.9 0.20 . 1 . . . . . . . . 5312 1 481 . 1 1 67 67 GLY HA2 H 1 3.86 0.01 . 2 . . . . . . . . 5312 1 482 . 1 1 68 68 THR N N 15 113.3 0.25 . 1 . . . . . . . . 5312 1 483 . 1 1 68 68 THR H H 1 7.84 0.01 . 1 . . . . . . . . 5312 1 484 . 1 1 68 68 THR CA C 13 57.9 0.20 . 1 . . . . . . . . 5312 1 485 . 1 1 68 68 THR HA H 1 4.92 0.01 . 1 . . . . . . . . 5312 1 486 . 1 1 68 68 THR CB C 13 71.0 0.20 . 1 . . . . . . . . 5312 1 487 . 1 1 68 68 THR HB H 1 3.93 0.01 . 1 . . . . . . . . 5312 1 488 . 1 1 68 68 THR CG2 C 13 18.982 0.20 . 1 . . . . . . . . 5312 1 489 . 1 1 68 68 THR HG21 H 1 1.01 0.01 . 1 . . . . . . . . 5312 1 490 . 1 1 68 68 THR HG22 H 1 1.01 0.01 . 1 . . . . . . . . 5312 1 491 . 1 1 68 68 THR HG23 H 1 1.01 0.01 . 1 . . . . . . . . 5312 1 492 . 1 1 69 69 ALA N N 15 124.4 0.25 . 1 . . . . . . . . 5312 1 493 . 1 1 69 69 ALA H H 1 8.33 0.01 . 1 . . . . . . . . 5312 1 494 . 1 1 69 69 ALA CA C 13 50.3 0.20 . 1 . . . . . . . . 5312 1 495 . 1 1 69 69 ALA HA H 1 4.82 0.01 . 1 . . . . . . . . 5312 1 496 . 1 1 69 69 ALA CB C 13 16.4 0.20 . 1 . . . . . . . . 5312 1 497 . 1 1 69 69 ALA HB1 H 1 1.40 0.01 . 1 . . . . . . . . 5312 1 498 . 1 1 69 69 ALA HB2 H 1 1.40 0.01 . 1 . . . . . . . . 5312 1 499 . 1 1 69 69 ALA HB3 H 1 1.40 0.01 . 1 . . . . . . . . 5312 1 500 . 1 1 70 70 GLY N N 15 106.6 0.25 . 1 . . . . . . . . 5312 1 501 . 1 1 70 70 GLY H H 1 7.86 0.01 . 1 . . . . . . . . 5312 1 502 . 1 1 70 70 GLY CA C 13 46.8 0.20 . 1 . . . . . . . . 5312 1 503 . 1 1 70 70 GLY HA2 H 1 4.43 0.01 . 2 . . . . . . . . 5312 1 504 . 1 1 70 70 GLY HA3 H 1 4.23 0.01 . 2 . . . . . . . . 5312 1 505 . 1 1 71 71 ASN N N 15 113.4 0.25 . 1 . . . . . . . . 5312 1 506 . 1 1 71 71 ASN H H 1 8.59 0.01 . 1 . . . . . . . . 5312 1 507 . 1 1 71 71 ASN CA C 13 52.9 0.20 . 1 . . . . . . . . 5312 1 508 . 1 1 71 71 ASN HA H 1 4.87 0.01 . 1 . . . . . . . . 5312 1 509 . 1 1 71 71 ASN CB C 13 42.4 0.20 . 1 . . . . . . . . 5312 1 510 . 1 1 71 71 ASN HB2 H 1 2.72 0.01 . 2 . . . . . . . . 5312 1 511 . 1 1 71 71 ASN HB3 H 1 2.65 0.01 . 2 . . . . . . . . 5312 1 512 . 1 1 72 72 LEU N N 15 121.0 0.25 . 1 . . . . . . . . 5312 1 513 . 1 1 72 72 LEU H H 1 8.54 0.01 . 1 . . . . . . . . 5312 1 514 . 1 1 72 72 LEU CA C 13 54.0 0.20 . 1 . . . . . . . . 5312 1 515 . 1 1 72 72 LEU HA H 1 4.82 0.01 . 1 . . . . . . . . 5312 1 516 . 1 1 72 72 LEU CB C 13 43.6 0.20 . 1 . . . . . . . . 5312 1 517 . 1 1 72 72 LEU HB2 H 1 1.59 0.01 . 2 . . . . . . . . 5312 1 518 . 1 1 72 72 LEU CD1 C 13 19.6 0.20 . 2 . . . . . . . . 5312 1 519 . 1 1 72 72 LEU HD11 H 1 0.62 0.01 . 2 . . . . . . . . 5312 1 520 . 1 1 72 72 LEU HD12 H 1 0.62 0.01 . 2 . . . . . . . . 5312 1 521 . 1 1 72 72 LEU HD13 H 1 0.62 0.01 . 2 . . . . . . . . 5312 1 522 . 1 1 73 73 GLU N N 15 125.3 0.25 . 1 . . . . . . . . 5312 1 523 . 1 1 73 73 GLU H H 1 8.46 0.01 . 1 . . . . . . . . 5312 1 524 . 1 1 73 73 GLU CA C 13 55.1 0.20 . 1 . . . . . . . . 5312 1 525 . 1 1 73 73 GLU HA H 1 4.43 0.01 . 1 . . . . . . . . 5312 1 526 . 1 1 73 73 GLU CB C 13 32.1 0.20 . 1 . . . . . . . . 5312 1 527 . 1 1 73 73 GLU HB2 H 1 1.88 0.01 . 2 . . . . . . . . 5312 1 528 . 1 1 73 73 GLU HB3 H 1 1.71 0.01 . 2 . . . . . . . . 5312 1 529 . 1 1 74 74 GLY N N 15 118.4 0.25 . 1 . . . . . . . . 5312 1 530 . 1 1 74 74 GLY H H 1 9.08 0.01 . 1 . . . . . . . . 5312 1 531 . 1 1 74 74 GLY CA C 13 47.2 0.20 . 1 . . . . . . . . 5312 1 532 . 1 1 74 74 GLY HA2 H 1 3.94 0.01 . 2 . . . . . . . . 5312 1 533 . 1 1 74 74 GLY HA3 H 1 3.64 0.01 . 2 . . . . . . . . 5312 1 534 . 1 1 75 75 GLY N N 15 115.0 0.25 . 1 . . . . . . . . 5312 1 535 . 1 1 75 75 GLY H H 1 9.01 0.01 . 1 . . . . . . . . 5312 1 536 . 1 1 75 75 GLY CA C 13 45.9 0.20 . 1 . . . . . . . . 5312 1 537 . 1 1 75 75 GLY HA2 H 1 4.24 0.01 . 2 . . . . . . . . 5312 1 538 . 1 1 75 75 GLY HA3 H 1 4.03 0.01 . 2 . . . . . . . . 5312 1 539 . 1 1 76 76 ARG N N 15 119.3 0.25 . 1 . . . . . . . . 5312 1 540 . 1 1 76 76 ARG H H 1 8.20 0.01 . 1 . . . . . . . . 5312 1 541 . 1 1 76 76 ARG CA C 13 54.6 0.20 . 1 . . . . . . . . 5312 1 542 . 1 1 76 76 ARG HA H 1 5.21 0.01 . 1 . . . . . . . . 5312 1 543 . 1 1 76 76 ARG CB C 13 33.74 0.20 . 1 . . . . . . . . 5312 1 544 . 1 1 76 76 ARG HB2 H 1 2.08 0.01 . 2 . . . . . . . . 5312 1 545 . 1 1 76 76 ARG HB3 H 1 1.78 0.01 . 2 . . . . . . . . 5312 1 546 . 1 1 76 76 ARG HG2 H 1 1.61 0.01 . 2 . . . . . . . . 5312 1 547 . 1 1 76 76 ARG CD C 13 40.8 0.20 . 1 . . . . . . . . 5312 1 548 . 1 1 76 76 ARG HD2 H 1 2.96 0.01 . 2 . . . . . . . . 5312 1 549 . 1 1 76 76 ARG HD3 H 1 3.22 0.01 . 2 . . . . . . . . 5312 1 550 . 1 1 77 77 ALA N N 15 121.0 0.25 . 1 . . . . . . . . 5312 1 551 . 1 1 77 77 ALA H H 1 7.80 0.01 . 1 . . . . . . . . 5312 1 552 . 1 1 77 77 ALA CA C 13 50.3 0.20 . 1 . . . . . . . . 5312 1 553 . 1 1 77 77 ALA HA H 1 4.84 0.01 . 1 . . . . . . . . 5312 1 554 . 1 1 77 77 ALA CB C 13 16.0 0.20 . 1 . . . . . . . . 5312 1 555 . 1 1 77 77 ALA HB1 H 1 0.32 0.01 . 1 . . . . . . . . 5312 1 556 . 1 1 77 77 ALA HB2 H 1 0.32 0.01 . 1 . . . . . . . . 5312 1 557 . 1 1 77 77 ALA HB3 H 1 0.32 0.01 . 1 . . . . . . . . 5312 1 558 . 1 1 78 78 ILE N N 15 122.7 0.25 . 1 . . . . . . . . 5312 1 559 . 1 1 78 78 ILE H H 1 8.71 0.01 . 1 . . . . . . . . 5312 1 560 . 1 1 78 78 ILE CA C 13 60.8 0.20 . 1 . . . . . . . . 5312 1 561 . 1 1 78 78 ILE HA H 1 4.34 0.01 . 1 . . . . . . . . 5312 1 562 . 1 1 78 78 ILE CB C 13 39.5 0.20 . 1 . . . . . . . . 5312 1 563 . 1 1 78 78 ILE HB H 1 1.59 0.01 . 1 . . . . . . . . 5312 1 564 . 1 1 78 78 ILE CG2 C 13 12.5 0.20 . 2 . . . . . . . . 5312 1 565 . 1 1 78 78 ILE HG21 H 1 0.33 0.01 . 1 . . . . . . . . 5312 1 566 . 1 1 78 78 ILE HG22 H 1 0.33 0.01 . 1 . . . . . . . . 5312 1 567 . 1 1 78 78 ILE HG23 H 1 0.33 0.01 . 1 . . . . . . . . 5312 1 568 . 1 1 78 78 ILE HG12 H 1 1.20 0.01 . 2 . . . . . . . . 5312 1 569 . 1 1 78 78 ILE CD1 C 13 8.8 0.20 . 1 . . . . . . . . 5312 1 570 . 1 1 78 78 ILE HD11 H 1 0.71 0.01 . 1 . . . . . . . . 5312 1 571 . 1 1 78 78 ILE HD12 H 1 0.71 0.01 . 1 . . . . . . . . 5312 1 572 . 1 1 78 78 ILE HD13 H 1 0.71 0.01 . 1 . . . . . . . . 5312 1 573 . 1 1 79 79 LEU N N 15 126.1 0.25 . 1 . . . . . . . . 5312 1 574 . 1 1 79 79 LEU H H 1 9.30 0.01 . 1 . . . . . . . . 5312 1 575 . 1 1 79 79 LEU CA C 13 53.1 0.20 . 1 . . . . . . . . 5312 1 576 . 1 1 79 79 LEU HA H 1 4.92 0.01 . 1 . . . . . . . . 5312 1 577 . 1 1 79 79 LEU CB C 13 44.0 0.20 . 1 . . . . . . . . 5312 1 578 . 1 1 79 79 LEU HB2 H 1 1.77 0.01 . 2 . . . . . . . . 5312 1 579 . 1 1 79 79 LEU HB3 H 1 1.40 0.01 . 2 . . . . . . . . 5312 1 580 . 1 1 79 79 LEU CD1 C 13 18.6 0.20 . 2 . . . . . . . . 5312 1 581 . 1 1 79 79 LEU HD11 H 1 0.35 0.01 . 2 . . . . . . . . 5312 1 582 . 1 1 79 79 LEU HD12 H 1 0.35 0.01 . 2 . . . . . . . . 5312 1 583 . 1 1 79 79 LEU HD13 H 1 0.35 0.01 . 2 . . . . . . . . 5312 1 584 . 1 1 79 79 LEU CD2 C 13 19.5 0.20 . 2 . . . . . . . . 5312 1 585 . 1 1 79 79 LEU HD21 H 1 0.42 0.01 . 2 . . . . . . . . 5312 1 586 . 1 1 79 79 LEU HD22 H 1 0.42 0.01 . 2 . . . . . . . . 5312 1 587 . 1 1 79 79 LEU HD23 H 1 0.42 0.01 . 2 . . . . . . . . 5312 1 588 . 1 1 80 80 GLN N N 15 121.1 0.25 . 1 . . . . . . . . 5312 1 589 . 1 1 80 80 GLN H H 1 8.54 0.01 . 1 . . . . . . . . 5312 1 590 . 1 1 80 80 GLN CA C 13 56.3 0.20 . 1 . . . . . . . . 5312 1 591 . 1 1 80 80 GLN HA H 1 4.33 0.01 . 1 . . . . . . . . 5312 1 592 . 1 1 80 80 GLN CB C 13 27.4 0.20 . 1 . . . . . . . . 5312 1 593 . 1 1 80 80 GLN HB2 H 1 1.99 0.01 . 2 . . . . . . . . 5312 1 594 . 1 1 80 80 GLN HB3 H 1 2.20 0.01 . 2 . . . . . . . . 5312 1 595 . 1 1 81 81 GLY N N 15 115.9 0.25 . 1 . . . . . . . . 5312 1 596 . 1 1 81 81 GLY H H 1 8.28 0.01 . 1 . . . . . . . . 5312 1 597 . 1 1 81 81 GLY CA C 13 43.9 0.20 . 1 . . . . . . . . 5312 1 598 . 1 1 81 81 GLY HA2 H 1 4.14 0.01 . 2 . . . . . . . . 5312 1 599 . 1 1 81 81 GLY HA3 H 1 3.55 0.01 . 2 . . . . . . . . 5312 1 600 . 1 1 82 82 LYS N N 15 117.7 0.25 . 1 . . . . . . . . 5312 1 601 . 1 1 82 82 LYS H H 1 7.45 0.01 . 1 . . . . . . . . 5312 1 602 . 1 1 82 82 LYS CA C 13 55.3 0.20 . 1 . . . . . . . . 5312 1 603 . 1 1 82 82 LYS HA H 1 3.84 0.01 . 1 . . . . . . . . 5312 1 604 . 1 1 82 82 LYS CB C 13 32.9 0.20 . 1 . . . . . . . . 5312 1 605 . 1 1 82 82 LYS HB2 H 1 1.572 0.01 . 2 . . . . . . . . 5312 1 606 . 1 1 83 83 PHE N N 15 122.7 0.25 . 1 . . . . . . . . 5312 1 607 . 1 1 83 83 PHE H H 1 8.20 0.01 . 1 . . . . . . . . 5312 1 608 . 1 1 83 83 PHE CA C 13 55.9 0.20 . 1 . . . . . . . . 5312 1 609 . 1 1 83 83 PHE HA H 1 4.92 0.01 . 1 . . . . . . . . 5312 1 610 . 1 1 83 83 PHE CB C 13 42.2 0.20 . 1 . . . . . . . . 5312 1 611 . 1 1 83 83 PHE HB2 H 1 2.57 0.01 . 2 . . . . . . . . 5312 1 612 . 1 1 83 83 PHE HB3 H 1 2.94 0.01 . 2 . . . . . . . . 5312 1 613 . 1 1 84 84 THR N N 15 111.7 0.25 . 1 . . . . . . . . 5312 1 614 . 1 1 84 84 THR H H 1 8.13 0.01 . 1 . . . . . . . . 5312 1 615 . 1 1 84 84 THR CA C 13 60.7 0.20 . 1 . . . . . . . . 5312 1 616 . 1 1 84 84 THR HA H 1 4.33 0.01 . 1 . . . . . . . . 5312 1 617 . 1 1 84 84 THR CB C 13 71.6 0.20 . 1 . . . . . . . . 5312 1 618 . 1 1 84 84 THR HB H 1 4.62 0.01 . 1 . . . . . . . . 5312 1 619 . 1 1 84 84 THR CG2 C 13 16.2 0.20 . 1 . . . . . . . . 5312 1 620 . 1 1 84 84 THR HG21 H 1 1.46 0.01 . 1 . . . . . . . . 5312 1 621 . 1 1 84 84 THR HG22 H 1 1.46 0.01 . 1 . . . . . . . . 5312 1 622 . 1 1 84 84 THR HG23 H 1 1.46 0.01 . 1 . . . . . . . . 5312 1 623 . 1 1 85 85 HIS CA C 13 59.1 0.20 . 1 . . . . . . . . 5312 1 624 . 1 1 85 85 HIS HA H 1 4.31 0.01 . 1 . . . . . . . . 5312 1 625 . 1 1 85 85 HIS CB C 13 24.2 0.20 . 1 . . . . . . . . 5312 1 626 . 1 1 85 85 HIS HB2 H 1 3.27 0.01 . 2 . . . . . . . . 5312 1 627 . 1 1 85 85 HIS HB3 H 1 3.20 0.01 . 2 . . . . . . . . 5312 1 628 . 1 1 86 86 PHE N N 15 119.3 0.25 . 1 . . . . . . . . 5312 1 629 . 1 1 86 86 PHE H H 1 6.95 0.01 . 1 . . . . . . . . 5312 1 630 . 1 1 86 86 PHE HA H 1 4.62 0.01 . 1 . . . . . . . . 5312 1 631 . 1 1 86 86 PHE CB C 13 38.7 0.20 . 1 . . . . . . . . 5312 1 632 . 1 1 86 86 PHE HB2 H 1 3.16 0.01 . 2 . . . . . . . . 5312 1 633 . 1 1 86 86 PHE HB3 H 1 2.96 0.01 . 2 . . . . . . . . 5312 1 634 . 1 1 87 87 LEU N N 15 122.7 0.25 . 1 . . . . . . . . 5312 1 635 . 1 1 87 87 LEU H H 1 7.37 0.01 . 1 . . . . . . . . 5312 1 636 . 1 1 87 87 LEU CA C 13 58.0 0.20 . 1 . . . . . . . . 5312 1 637 . 1 1 87 87 LEU HA H 1 4.20 0.01 . 1 . . . . . . . . 5312 1 638 . 1 1 87 87 LEU CB C 13 42.2 0.20 . 1 . . . . . . . . 5312 1 639 . 1 1 88 88 ILE N N 15 118.0 0.25 . 1 . . . . . . . . 5312 1 640 . 1 1 88 88 ILE H H 1 7.93 0.01 . 1 . . . . . . . . 5312 1 641 . 1 1 88 88 ILE CA C 13 64.8 0.20 . 1 . . . . . . . . 5312 1 642 . 1 1 88 88 ILE HA H 1 3.37 0.01 . 1 . . . . . . . . 5312 1 643 . 1 1 88 88 ILE CB C 13 37.4 0.20 . 1 . . . . . . . . 5312 1 644 . 1 1 88 88 ILE HB H 1 1.89 0.01 . 1 . . . . . . . . 5312 1 645 . 1 1 88 88 ILE CG2 C 13 17.37 0.20 . 2 . . . . . . . . 5312 1 646 . 1 1 88 88 ILE HG21 H 1 0.72 0.01 . 1 . . . . . . . . 5312 1 647 . 1 1 88 88 ILE HG22 H 1 0.72 0.01 . 1 . . . . . . . . 5312 1 648 . 1 1 88 88 ILE HG23 H 1 0.72 0.01 . 1 . . . . . . . . 5312 1 649 . 1 1 88 88 ILE CD1 C 13 12.47 0.20 . 1 . . . . . . . . 5312 1 650 . 1 1 88 88 ILE HD11 H 1 0.64 0.01 . 1 . . . . . . . . 5312 1 651 . 1 1 88 88 ILE HD12 H 1 0.64 0.01 . 1 . . . . . . . . 5312 1 652 . 1 1 88 88 ILE HD13 H 1 0.64 0.01 . 1 . . . . . . . . 5312 1 653 . 1 1 89 89 ASN N N 15 117.6 0.25 . 1 . . . . . . . . 5312 1 654 . 1 1 89 89 ASN H H 1 8.12 0.01 . 1 . . . . . . . . 5312 1 655 . 1 1 89 89 ASN CA C 13 58.3 0.20 . 1 . . . . . . . . 5312 1 656 . 1 1 89 89 ASN HA H 1 4.33 0.01 . 1 . . . . . . . . 5312 1 657 . 1 1 89 89 ASN CB C 13 38.8 0.20 . 1 . . . . . . . . 5312 1 658 . 1 1 89 89 ASN HB2 H 1 2.77 0.01 . 2 . . . . . . . . 5312 1 659 . 1 1 90 90 GLU N N 15 122.9 0.25 . 1 . . . . . . . . 5312 1 660 . 1 1 90 90 GLU H H 1 8.22 0.01 . 1 . . . . . . . . 5312 1 661 . 1 1 90 90 GLU CA C 13 60.2 0.20 . 1 . . . . . . . . 5312 1 662 . 1 1 90 90 GLU CB C 13 29.4 0.20 . 1 . . . . . . . . 5312 1 663 . 1 1 91 91 ARG N N 15 117.6 0.25 . 1 . . . . . . . . 5312 1 664 . 1 1 91 91 ARG H H 1 7.93 0.01 . 1 . . . . . . . . 5312 1 665 . 1 1 91 91 ARG CA C 13 57.8 0.20 . 1 . . . . . . . . 5312 1 666 . 1 1 91 91 ARG CB C 13 31.3 0.20 . 1 . . . . . . . . 5312 1 667 . 1 1 92 92 ILE N N 15 121.9 0.25 . 1 . . . . . . . . 5312 1 668 . 1 1 92 92 ILE H H 1 8.28 0.01 . 1 . . . . . . . . 5312 1 669 . 1 1 92 92 ILE CA C 13 65.6 0.20 . 1 . . . . . . . . 5312 1 670 . 1 1 92 92 ILE HA H 1 3.74 0.01 . 1 . . . . . . . . 5312 1 671 . 1 1 92 92 ILE CB C 13 37.1 0.20 . 1 . . . . . . . . 5312 1 672 . 1 1 92 92 ILE HB H 1 2.19 0.01 . 1 . . . . . . . . 5312 1 673 . 1 1 92 92 ILE CD1 C 13 13.17 0.20 . 1 . . . . . . . . 5312 1 674 . 1 1 92 92 ILE HD11 H 1 0.74 0.01 . 1 . . . . . . . . 5312 1 675 . 1 1 92 92 ILE HD12 H 1 0.74 0.01 . 1 . . . . . . . . 5312 1 676 . 1 1 92 92 ILE HD13 H 1 0.74 0.01 . 1 . . . . . . . . 5312 1 677 . 1 1 93 93 GLU N N 15 121.8 0.25 . 1 . . . . . . . . 5312 1 678 . 1 1 93 93 GLU H H 1 8.20 0.01 . 1 . . . . . . . . 5312 1 679 . 1 1 93 93 GLU CA C 13 60.8 0.20 . 1 . . . . . . . . 5312 1 680 . 1 1 93 93 GLU CB C 13 28.7 0.20 . 1 . . . . . . . . 5312 1 681 . 1 1 94 94 ASP N N 15 120.3 0.25 . 1 . . . . . . . . 5312 1 682 . 1 1 94 94 ASP H H 1 7.76 0.01 . 1 . . . . . . . . 5312 1 683 . 1 1 94 94 ASP CA C 13 57.7 0.20 . 1 . . . . . . . . 5312 1 684 . 1 1 95 95 TYR N N 15 121.1 0.25 . 1 . . . . . . . . 5312 1 685 . 1 1 95 95 TYR H H 1 8.36 0.01 . 1 . . . . . . . . 5312 1 686 . 1 1 95 95 TYR CA C 13 62.1 0.20 . 1 . . . . . . . . 5312 1 687 . 1 1 95 95 TYR CB C 13 37.1 0.20 . 1 . . . . . . . . 5312 1 688 . 1 1 96 96 VAL N N 15 121.0 0.25 . 1 . . . . . . . . 5312 1 689 . 1 1 96 96 VAL H H 1 8.69 0.01 . 1 . . . . . . . . 5312 1 690 . 1 1 96 96 VAL CA C 13 66.2 0.20 . 1 . . . . . . . . 5312 1 691 . 1 1 96 96 VAL HA H 1 3.84 0.01 . 1 . . . . . . . . 5312 1 692 . 1 1 96 96 VAL CB C 13 31.7 0.20 . 1 . . . . . . . . 5312 1 693 . 1 1 97 97 ASN N N 15 119.4 0.25 . 1 . . . . . . . . 5312 1 694 . 1 1 97 97 ASN H H 1 8.05 0.01 . 1 . . . . . . . . 5312 1 695 . 1 1 97 97 ASN CA C 13 56.1 0.20 . 1 . . . . . . . . 5312 1 696 . 1 1 97 97 ASN HA H 1 4.43 0.01 . 1 . . . . . . . . 5312 1 697 . 1 1 97 97 ASN CB C 13 38.8 0.20 . 1 . . . . . . . . 5312 1 698 . 1 1 98 98 LYS N N 15 118.5 0.25 . 1 . . . . . . . . 5312 1 699 . 1 1 98 98 LYS H H 1 7.78 0.01 . 1 . . . . . . . . 5312 1 700 . 1 1 98 98 LYS CA C 13 58.5 0.20 . 1 . . . . . . . . 5312 1 701 . 1 1 98 98 LYS HA H 1 4.04 0.01 . 1 . . . . . . . . 5312 1 702 . 1 1 98 98 LYS CB C 13 35.4 0.20 . 1 . . . . . . . . 5312 1 703 . 1 1 98 98 LYS HB2 H 1 1.23 0.01 . 2 . . . . . . . . 5312 1 704 . 1 1 99 99 PHE N N 15 112.5 0.25 . 1 . . . . . . . . 5312 1 705 . 1 1 99 99 PHE H H 1 8.63 0.01 . 1 . . . . . . . . 5312 1 706 . 1 1 99 99 PHE CA C 13 58.2 0.20 . 1 . . . . . . . . 5312 1 707 . 1 1 99 99 PHE HA H 1 4.53 0.01 . 1 . . . . . . . . 5312 1 708 . 1 1 99 99 PHE CB C 13 40.1 0.20 . 1 . . . . . . . . 5312 1 709 . 1 1 100 100 VAL N N 15 118.5 0.25 . 1 . . . . . . . . 5312 1 710 . 1 1 100 100 VAL H H 1 7.54 0.01 . 1 . . . . . . . . 5312 1 711 . 1 1 100 100 VAL CA C 13 64.3 0.20 . 1 . . . . . . . . 5312 1 712 . 1 1 100 100 VAL HA H 1 3.95 0.01 . 1 . . . . . . . . 5312 1 713 . 1 1 100 100 VAL CB C 13 33.9 0.20 . 1 . . . . . . . . 5312 1 714 . 1 1 101 101 ILE N N 15 120.2 0.25 . 1 . . . . . . . . 5312 1 715 . 1 1 101 101 ILE H H 1 7.75 0.01 . 1 . . . . . . . . 5312 1 716 . 1 1 101 101 ILE CA C 13 60.7 0.20 . 1 . . . . . . . . 5312 1 717 . 1 1 101 101 ILE HA H 1 4.43 0.01 . 1 . . . . . . . . 5312 1 718 . 1 1 101 101 ILE CB C 13 37.6 0.20 . 1 . . . . . . . . 5312 1 719 . 1 1 101 101 ILE HB H 1 2.38 0.01 . 1 . . . . . . . . 5312 1 720 . 1 1 102 102 CYS N N 15 128.7 0.25 . 1 . . . . . . . . 5312 1 721 . 1 1 102 102 CYS H H 1 8.24 0.01 . 1 . . . . . . . . 5312 1 722 . 1 1 102 102 CYS CA C 13 59.5 0.20 . 1 . . . . . . . . 5312 1 723 . 1 1 102 102 CYS HA H 1 4.63 0.01 . 1 . . . . . . . . 5312 1 724 . 1 1 102 102 CYS CB C 13 31.2 0.20 . 1 . . . . . . . . 5312 1 725 . 1 1 103 103 HIS N N 15 127.8 0.25 . 1 . . . . . . . . 5312 1 726 . 1 1 103 103 HIS H H 1 9.04 0.01 . 1 . . . . . . . . 5312 1 727 . 1 1 103 103 HIS CA C 13 57.2 0.20 . 1 . . . . . . . . 5312 1 728 . 1 1 103 103 HIS HA H 1 4.47 0.01 . 1 . . . . . . . . 5312 1 729 . 1 1 103 103 HIS CB C 13 28.0 0.20 . 1 . . . . . . . . 5312 1 730 . 1 1 103 103 HIS HB2 H 1 3.36 0.01 . 2 . . . . . . . . 5312 1 731 . 1 1 104 104 GLU N N 15 121.9 0.25 . 1 . . . . . . . . 5312 1 732 . 1 1 104 104 GLU H H 1 9.31 0.01 . 1 . . . . . . . . 5312 1 733 . 1 1 104 104 GLU CA C 13 57.9 0.20 . 1 . . . . . . . . 5312 1 734 . 1 1 104 104 GLU HA H 1 4.43 0.01 . 1 . . . . . . . . 5312 1 735 . 1 1 104 104 GLU CB C 13 30.1 0.20 . 1 . . . . . . . . 5312 1 736 . 1 1 104 104 GLU HB2 H 1 1.88 0.01 . 2 . . . . . . . . 5312 1 737 . 1 1 104 104 GLU HG2 H 1 2.09 0.01 . 2 . . . . . . . . 5312 1 738 . 1 1 105 105 CYS N N 15 119.3 0.25 . 1 . . . . . . . . 5312 1 739 . 1 1 105 105 CYS H H 1 8.58 0.01 . 1 . . . . . . . . 5312 1 740 . 1 1 105 105 CYS CA C 13 58.8 0.20 . 1 . . . . . . . . 5312 1 741 . 1 1 105 105 CYS HA H 1 4.92 0.01 . 1 . . . . . . . . 5312 1 742 . 1 1 105 105 CYS CB C 13 37.6 0.20 . 1 . . . . . . . . 5312 1 743 . 1 1 105 105 CYS HB2 H 1 3.15 0.01 . 2 . . . . . . . . 5312 1 744 . 1 1 105 105 CYS HB3 H 1 2.58 0.01 . 2 . . . . . . . . 5312 1 745 . 1 1 106 106 ASN N N 15 118.5 0.25 . 1 . . . . . . . . 5312 1 746 . 1 1 106 106 ASN H H 1 7.96 0.01 . 1 . . . . . . . . 5312 1 747 . 1 1 106 106 ASN CA C 13 55.2 0.20 . 1 . . . . . . . . 5312 1 748 . 1 1 106 106 ASN HA H 1 4.47 0.01 . 1 . . . . . . . . 5312 1 749 . 1 1 106 106 ASN CB C 13 37.6 0.20 . 1 . . . . . . . . 5312 1 750 . 1 1 106 106 ASN HB2 H 1 2.87 0.01 . 2 . . . . . . . . 5312 1 751 . 1 1 107 107 ARG N N 15 118.4 0.25 . 1 . . . . . . . . 5312 1 752 . 1 1 107 107 ARG H H 1 7.99 0.01 . 1 . . . . . . . . 5312 1 753 . 1 1 107 107 ARG CA C 13 54.0 0.20 . 1 . . . . . . . . 5312 1 754 . 1 1 107 107 ARG HA H 1 4.72 0.01 . 1 . . . . . . . . 5312 1 755 . 1 1 107 107 ARG CB C 13 30.6 0.20 . 1 . . . . . . . . 5312 1 756 . 1 1 108 108 PRO CA C 13 62.7 0.20 . 1 . . . . . . . . 5312 1 757 . 1 1 108 108 PRO CB C 13 30.7 0.20 . 1 . . . . . . . . 5312 1 758 . 1 1 109 109 ASP N N 15 123.6 0.25 . 1 . . . . . . . . 5312 1 759 . 1 1 109 109 ASP H H 1 6.93 0.01 . 1 . . . . . . . . 5312 1 760 . 1 1 109 109 ASP CA C 13 53.5 0.20 . 1 . . . . . . . . 5312 1 761 . 1 1 109 109 ASP HA H 1 4.81 0.01 . 1 . . . . . . . . 5312 1 762 . 1 1 109 109 ASP CB C 13 39.8 0.20 . 1 . . . . . . . . 5312 1 763 . 1 1 109 109 ASP HB2 H 1 2.76 0.01 . 2 . . . . . . . . 5312 1 764 . 1 1 109 109 ASP HB3 H 1 2.38 0.01 . 2 . . . . . . . . 5312 1 765 . 1 1 110 110 THR N N 15 110.0 0.25 . 1 . . . . . . . . 5312 1 766 . 1 1 110 110 THR H H 1 8.23 0.01 . 1 . . . . . . . . 5312 1 767 . 1 1 110 110 THR CA C 13 59.0 0.20 . 1 . . . . . . . . 5312 1 768 . 1 1 110 110 THR HA H 1 5.42 0.01 . 1 . . . . . . . . 5312 1 769 . 1 1 110 110 THR CB C 13 73.0 0.20 . 1 . . . . . . . . 5312 1 770 . 1 1 110 110 THR HB H 1 3.86 0.01 . 1 . . . . . . . . 5312 1 771 . 1 1 110 110 THR HG21 H 1 1.11 0.01 . 1 . . . . . . . . 5312 1 772 . 1 1 110 110 THR HG22 H 1 1.11 0.01 . 1 . . . . . . . . 5312 1 773 . 1 1 110 110 THR HG23 H 1 1.11 0.01 . 1 . . . . . . . . 5312 1 774 . 1 1 111 111 ARG N N 15 121.8 0.25 . 1 . . . . . . . . 5312 1 775 . 1 1 111 111 ARG H H 1 9.29 0.01 . 1 . . . . . . . . 5312 1 776 . 1 1 111 111 ARG CA C 13 54.3 0.20 . 1 . . . . . . . . 5312 1 777 . 1 1 111 111 ARG HA H 1 4.72 0.01 . 1 . . . . . . . . 5312 1 778 . 1 1 111 111 ARG CB C 13 33.9 0.20 . 1 . . . . . . . . 5312 1 779 . 1 1 112 112 ILE N N 15 122.7 0.25 . 1 . . . . . . . . 5312 1 780 . 1 1 112 112 ILE H H 1 8.58 0.01 . 1 . . . . . . . . 5312 1 781 . 1 1 112 112 ILE CA C 13 61.2 0.20 . 1 . . . . . . . . 5312 1 782 . 1 1 112 112 ILE HA H 1 4.80 0.01 . 1 . . . . . . . . 5312 1 783 . 1 1 112 112 ILE CB C 13 38.0 0.20 . 1 . . . . . . . . 5312 1 784 . 1 1 112 112 ILE HB H 1 1.60 0.01 . 1 . . . . . . . . 5312 1 785 . 1 1 112 112 ILE HG12 H 1 0.64 0.01 . 2 . . . . . . . . 5312 1 786 . 1 1 113 113 ILE N N 15 126.2 0.25 . 1 . . . . . . . . 5312 1 787 . 1 1 113 113 ILE H H 1 9.25 0.01 . 1 . . . . . . . . 5312 1 788 . 1 1 113 113 ILE CA C 13 59.2 0.20 . 1 . . . . . . . . 5312 1 789 . 1 1 113 113 ILE HA H 1 4.72 0.01 . 1 . . . . . . . . 5312 1 790 . 1 1 113 113 ILE CB C 13 41.2 0.20 . 1 . . . . . . . . 5312 1 791 . 1 1 114 114 ARG N N 15 122.7 0.25 . 1 . . . . . . . . 5312 1 792 . 1 1 114 114 ARG H H 1 8.43 0.01 . 1 . . . . . . . . 5312 1 793 . 1 1 114 114 ARG CA C 13 54.9 0.20 . 1 . . . . . . . . 5312 1 794 . 1 1 114 114 ARG HA H 1 5.11 0.01 . 1 . . . . . . . . 5312 1 795 . 1 1 114 114 ARG CB C 13 32.2 0.20 . 1 . . . . . . . . 5312 1 796 . 1 1 114 114 ARG HB2 H 1 1.72 0.01 . 2 . . . . . . . . 5312 1 797 . 1 1 114 114 ARG HB3 H 1 1.51 0.01 . 2 . . . . . . . . 5312 1 798 . 1 1 114 114 ARG HG2 H 1 1.88 0.01 . 2 . . . . . . . . 5312 1 799 . 1 1 115 115 GLU N N 15 126.9 0.25 . 1 . . . . . . . . 5312 1 800 . 1 1 115 115 GLU H H 1 8.55 0.01 . 1 . . . . . . . . 5312 1 801 . 1 1 115 115 GLU CA C 13 55.4 0.20 . 1 . . . . . . . . 5312 1 802 . 1 1 115 115 GLU HA H 1 4.51 0.01 . 1 . . . . . . . . 5312 1 803 . 1 1 115 115 GLU CB C 13 31.1 0.20 . 1 . . . . . . . . 5312 1 804 . 1 1 115 115 GLU HB2 H 1 2.09 0.01 . 2 . . . . . . . . 5312 1 805 . 1 1 115 115 GLU HB3 H 1 1.75 0.01 . 2 . . . . . . . . 5312 1 806 . 1 1 116 116 GLY N N 15 116.3 0.25 . 1 . . . . . . . . 5312 1 807 . 1 1 116 116 GLY H H 1 8.83 0.01 . 1 . . . . . . . . 5312 1 808 . 1 1 116 116 GLY CA C 13 47.1 0.20 . 1 . . . . . . . . 5312 1 809 . 1 1 117 117 ARG N N 15 125.3 0.25 . 1 . . . . . . . . 5312 1 810 . 1 1 117 117 ARG H H 1 8.91 0.01 . 1 . . . . . . . . 5312 1 811 . 1 1 117 117 ARG CA C 13 56.5 0.20 . 1 . . . . . . . . 5312 1 812 . 1 1 117 117 ARG HA H 1 4.33 0.01 . 1 . . . . . . . . 5312 1 813 . 1 1 117 117 ARG CB C 13 30.5 0.20 . 1 . . . . . . . . 5312 1 814 . 1 1 118 118 ILE N N 15 119.3 0.25 . 1 . . . . . . . . 5312 1 815 . 1 1 118 118 ILE H H 1 7.81 0.01 . 1 . . . . . . . . 5312 1 816 . 1 1 118 118 ILE CA C 13 60.1 0.20 . 1 . . . . . . . . 5312 1 817 . 1 1 118 118 ILE HA H 1 4.53 0.01 . 1 . . . . . . . . 5312 1 818 . 1 1 118 118 ILE CB C 13 40.5 0.20 . 1 . . . . . . . . 5312 1 819 . 1 1 118 118 ILE HB H 1 2.16 0.01 . 1 . . . . . . . . 5312 1 820 . 1 1 118 118 ILE HG21 H 1 0.91 0.01 . 1 . . . . . . . . 5312 1 821 . 1 1 118 118 ILE HG22 H 1 0.91 0.01 . 1 . . . . . . . . 5312 1 822 . 1 1 118 118 ILE HG23 H 1 0.91 0.01 . 1 . . . . . . . . 5312 1 823 . 1 1 118 118 ILE HG12 H 1 1.30 0.01 . 2 . . . . . . . . 5312 1 824 . 1 1 118 118 ILE HD11 H 1 0.81 0.01 . 1 . . . . . . . . 5312 1 825 . 1 1 118 118 ILE HD12 H 1 0.81 0.01 . 1 . . . . . . . . 5312 1 826 . 1 1 118 118 ILE HD13 H 1 0.81 0.01 . 1 . . . . . . . . 5312 1 827 . 1 1 119 119 SER N N 15 121.0 0.25 . 1 . . . . . . . . 5312 1 828 . 1 1 119 119 SER H H 1 8.57 0.01 . 1 . . . . . . . . 5312 1 829 . 1 1 119 119 SER CA C 13 57.9 0.20 . 1 . . . . . . . . 5312 1 830 . 1 1 119 119 SER HA H 1 5.32 0.01 . 1 . . . . . . . . 5312 1 831 . 1 1 119 119 SER CB C 13 64.8 0.20 . 1 . . . . . . . . 5312 1 832 . 1 1 119 119 SER HB2 H 1 3.82 0.01 . 2 . . . . . . . . 5312 1 833 . 1 1 119 119 SER HB3 H 1 3.67 0.01 . 2 . . . . . . . . 5312 1 834 . 1 1 120 120 LEU N N 15 123.5 0.25 . 1 . . . . . . . . 5312 1 835 . 1 1 120 120 LEU H H 1 9.20 0.01 . 1 . . . . . . . . 5312 1 836 . 1 1 120 120 LEU CA C 13 53.9 0.20 . 1 . . . . . . . . 5312 1 837 . 1 1 120 120 LEU HA H 1 5.01 0.01 . 1 . . . . . . . . 5312 1 838 . 1 1 120 120 LEU CB C 13 45.8 0.20 . 1 . . . . . . . . 5312 1 839 . 1 1 121 121 LEU N N 15 123.7 0.25 . 1 . . . . . . . . 5312 1 840 . 1 1 121 121 LEU H H 1 9.13 0.01 . 1 . . . . . . . . 5312 1 841 . 1 1 121 121 LEU CA C 13 53.8 0.20 . 1 . . . . . . . . 5312 1 842 . 1 1 121 121 LEU HA H 1 4.72 0.01 . 1 . . . . . . . . 5312 1 843 . 1 1 121 121 LEU CB C 13 43.7 0.20 . 1 . . . . . . . . 5312 1 844 . 1 1 122 122 LYS N N 15 129.5 0.25 . 1 . . . . . . . . 5312 1 845 . 1 1 122 122 LYS H H 1 9.24 0.01 . 1 . . . . . . . . 5312 1 846 . 1 1 122 122 LYS CA C 13 54.0 0.20 . 1 . . . . . . . . 5312 1 847 . 1 1 122 122 LYS HA H 1 5.01 0.01 . 1 . . . . . . . . 5312 1 848 . 1 1 122 122 LYS CB C 13 35.4 0.20 . 1 . . . . . . . . 5312 1 849 . 1 1 123 123 CYS N N 15 131.1 0.25 . 1 . . . . . . . . 5312 1 850 . 1 1 123 123 CYS H H 1 9.19 0.01 . 1 . . . . . . . . 5312 1 851 . 1 1 123 123 CYS CA C 13 59.1 0.20 . 1 . . . . . . . . 5312 1 852 . 1 1 123 123 CYS HA H 1 4.53 0.01 . 1 . . . . . . . . 5312 1 853 . 1 1 123 123 CYS CB C 13 32.7 0.20 . 1 . . . . . . . . 5312 1 854 . 1 1 123 123 CYS HB2 H 1 3.26 0.01 . 2 . . . . . . . . 5312 1 855 . 1 1 123 123 CYS HB3 H 1 2.67 0.01 . 2 . . . . . . . . 5312 1 856 . 1 1 124 124 GLU N N 15 129.5 0.25 . 1 . . . . . . . . 5312 1 857 . 1 1 124 124 GLU H H 1 9.22 0.01 . 1 . . . . . . . . 5312 1 858 . 1 1 124 124 GLU CA C 13 57.1 0.20 . 1 . . . . . . . . 5312 1 859 . 1 1 124 124 GLU HA H 1 4.24 0.01 . 1 . . . . . . . . 5312 1 860 . 1 1 124 124 GLU CB C 13 29.6 0.20 . 1 . . . . . . . . 5312 1 861 . 1 1 124 124 GLU HB2 H 1 1.88 0.01 . 2 . . . . . . . . 5312 1 862 . 1 1 124 124 GLU HG2 H 1 2.26 0.01 . 2 . . . . . . . . 5312 1 863 . 1 1 124 124 GLU HG3 H 1 2.11 0.01 . 2 . . . . . . . . 5312 1 864 . 1 1 125 125 ALA N N 15 126.1 0.25 . 1 . . . . . . . . 5312 1 865 . 1 1 125 125 ALA H H 1 9.21 0.01 . 1 . . . . . . . . 5312 1 866 . 1 1 125 125 ALA CA C 13 54.5 0.20 . 1 . . . . . . . . 5312 1 867 . 1 1 125 125 ALA HA H 1 4.44 0.01 . 1 . . . . . . . . 5312 1 868 . 1 1 125 125 ALA CB C 13 20.3 0.20 . 1 . . . . . . . . 5312 1 869 . 1 1 125 125 ALA HB1 H 1 1.48 0.01 . 1 . . . . . . . . 5312 1 870 . 1 1 125 125 ALA HB2 H 1 1.48 0.01 . 1 . . . . . . . . 5312 1 871 . 1 1 125 125 ALA HB3 H 1 1.48 0.01 . 1 . . . . . . . . 5312 1 872 . 1 1 126 126 CYS N N 15 121.0 0.25 . 1 . . . . . . . . 5312 1 873 . 1 1 126 126 CYS H H 1 9.62 0.01 . 1 . . . . . . . . 5312 1 874 . 1 1 126 126 CYS CA C 13 58.7 0.20 . 1 . . . . . . . . 5312 1 875 . 1 1 126 126 CYS HA H 1 5.01 0.01 . 1 . . . . . . . . 5312 1 876 . 1 1 126 126 CYS CB C 13 32.7 0.20 . 1 . . . . . . . . 5312 1 877 . 1 1 126 126 CYS HB2 H 1 3.26 0.01 . 2 . . . . . . . . 5312 1 878 . 1 1 126 126 CYS HB3 H 1 2.58 0.01 . 2 . . . . . . . . 5312 1 879 . 1 1 127 127 GLY N N 15 113.3 0.25 . 1 . . . . . . . . 5312 1 880 . 1 1 127 127 GLY H H 1 7.31 0.01 . 1 . . . . . . . . 5312 1 881 . 1 1 127 127 GLY CA C 13 46.0 0.20 . 1 . . . . . . . . 5312 1 882 . 1 1 127 127 GLY HA2 H 1 3.84 0.01 . 2 . . . . . . . . 5312 1 883 . 1 1 127 127 GLY HA3 H 1 3.75 0.01 . 2 . . . . . . . . 5312 1 884 . 1 1 128 128 ALA N N 15 127.0 0.25 . 1 . . . . . . . . 5312 1 885 . 1 1 128 128 ALA H H 1 8.88 0.01 . 1 . . . . . . . . 5312 1 886 . 1 1 128 128 ALA CA C 13 53.9 0.20 . 1 . . . . . . . . 5312 1 887 . 1 1 128 128 ALA HA H 1 4.13 0.01 . 1 . . . . . . . . 5312 1 888 . 1 1 128 128 ALA CB C 13 20.8 0.20 . 1 . . . . . . . . 5312 1 889 . 1 1 128 128 ALA HB1 H 1 1.40 0.01 . 1 . . . . . . . . 5312 1 890 . 1 1 128 128 ALA HB2 H 1 1.40 0.01 . 1 . . . . . . . . 5312 1 891 . 1 1 128 128 ALA HB3 H 1 1.40 0.01 . 1 . . . . . . . . 5312 1 892 . 1 1 129 129 LYS N N 15 120.1 0.25 . 1 . . . . . . . . 5312 1 893 . 1 1 129 129 LYS H H 1 8.21 0.01 . 1 . . . . . . . . 5312 1 894 . 1 1 129 129 LYS CA C 13 54.8 0.20 . 1 . . . . . . . . 5312 1 895 . 1 1 129 129 LYS HA H 1 5.40 0.01 . 1 . . . . . . . . 5312 1 896 . 1 1 129 129 LYS CB C 13 35.5 0.20 . 1 . . . . . . . . 5312 1 897 . 1 1 129 129 LYS HB2 H 1 1.60 0.01 . 2 . . . . . . . . 5312 1 898 . 1 1 130 130 ALA N N 15 126.9 0.25 . 1 . . . . . . . . 5312 1 899 . 1 1 130 130 ALA H H 1 8.52 0.01 . 1 . . . . . . . . 5312 1 900 . 1 1 130 130 ALA CA C 13 49.2 0.20 . 1 . . . . . . . . 5312 1 901 . 1 1 130 130 ALA HA H 1 5.01 0.01 . 1 . . . . . . . . 5312 1 902 . 1 1 130 130 ALA CB C 13 21.3 0.20 . 1 . . . . . . . . 5312 1 903 . 1 1 130 130 ALA HB1 H 1 1.40 0.01 . 1 . . . . . . . . 5312 1 904 . 1 1 130 130 ALA HB2 H 1 1.40 0.01 . 1 . . . . . . . . 5312 1 905 . 1 1 130 130 ALA HB3 H 1 1.40 0.01 . 1 . . . . . . . . 5312 1 906 . 1 1 131 131 PRO CA C 13 63.1 0.20 . 1 . . . . . . . . 5312 1 907 . 1 1 131 131 PRO CB C 13 32.3 0.20 . 1 . . . . . . . . 5312 1 908 . 1 1 132 132 LEU N N 15 124.3 0.25 . 1 . . . . . . . . 5312 1 909 . 1 1 132 132 LEU H H 1 8.38 0.01 . 1 . . . . . . . . 5312 1 910 . 1 1 132 132 LEU CA C 13 53.5 0.20 . 1 . . . . . . . . 5312 1 911 . 1 1 132 132 LEU HA H 1 4.55 0.01 . 1 . . . . . . . . 5312 1 912 . 1 1 132 132 LEU CB C 13 44.2 0.20 . 1 . . . . . . . . 5312 1 913 . 1 1 132 132 LEU HB2 H 1 1.51 0.01 . 2 . . . . . . . . 5312 1 914 . 1 1 133 133 LYS N N 15 123.4 0.25 . 1 . . . . . . . . 5312 1 915 . 1 1 133 133 LYS H H 1 8.25 0.01 . 1 . . . . . . . . 5312 1 916 . 1 1 133 133 LYS CA C 13 56.5 0.20 . 1 . . . . . . . . 5312 1 917 . 1 1 133 133 LYS HA H 1 4.43 0.01 . 1 . . . . . . . . 5312 1 918 . 1 1 133 133 LYS CB C 13 32.3 0.20 . 1 . . . . . . . . 5312 1 919 . 1 1 133 133 LYS HB2 H 1 1.79 0.01 . 2 . . . . . . . . 5312 1 920 . 1 1 133 133 LYS HG2 H 1 1.50 0.01 . 2 . . . . . . . . 5312 1 921 . 1 1 134 134 ASN N N 15 121.0 0.25 . 1 . . . . . . . . 5312 1 922 . 1 1 134 134 ASN H H 1 8.52 0.01 . 1 . . . . . . . . 5312 1 923 . 1 1 134 134 ASN CA C 13 53.5 0.20 . 1 . . . . . . . . 5312 1 924 . 1 1 134 134 ASN HA H 1 4.80 0.01 . 1 . . . . . . . . 5312 1 925 . 1 1 134 134 ASN CB C 13 39.0 0.20 . 1 . . . . . . . . 5312 1 926 . 1 1 134 134 ASN HB2 H 1 2.97 0.01 . 2 . . . . . . . . 5312 1 927 . 1 1 134 134 ASN HB3 H 1 2.77 0.01 . 2 . . . . . . . . 5312 1 928 . 1 1 135 135 VAL N N 15 123.6 0.25 . 1 . . . . . . . . 5312 1 929 . 1 1 135 135 VAL H H 1 7.64 0.01 . 1 . . . . . . . . 5312 1 930 . 1 1 135 135 VAL CA C 13 63.7 0.20 . 1 . . . . . . . . 5312 1 931 . 1 1 135 135 VAL HA H 1 4.05 0.01 . 1 . . . . . . . . 5312 1 932 . 1 1 135 135 VAL CB C 13 33.2 0.20 . 1 . . . . . . . . 5312 1 933 . 1 1 135 135 VAL HB H 1 1.99 0.01 . 1 . . . . . . . . 5312 1 934 . 1 1 135 135 VAL HG11 H 1 0.81 0.01 . 2 . . . . . . . . 5312 1 935 . 1 1 135 135 VAL HG12 H 1 0.81 0.01 . 2 . . . . . . . . 5312 1 936 . 1 1 135 135 VAL HG13 H 1 0.81 0.01 . 2 . . . . . . . . 5312 1 stop_ save_