data_5407 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5407 _Entry.Title ; Solution structure and characterization of the heme chaperone CcmE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-07-01 _Entry.Accession_date 2002-07-01 _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 F. Arnesano . . . 5407 2 L. Banci . . . 5407 3 P. Barker . D. . 5407 4 I. Bertini . . . 5407 5 A. Rosato . . . 5407 6 X. Su . C. . 5407 7 M. Viezzoli . S. . 5407 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5407 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 724 5407 '13C chemical shifts' 417 5407 '15N chemical shifts' 115 5407 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 2002-07-01 original author . 5407 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5407 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22314689 _Citation.DOI . _Citation.PubMed_ID 12427019 _Citation.Full_citation . _Citation.Title 'Solution Structure and Characterization of the Heme Chaperone CcmE' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 41 _Citation.Journal_issue 46 _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 13587 _Citation.Page_last 13594 _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 F. Arnesano . . . 5407 1 2 L. Banci . . . 5407 1 3 P. Barker . D. . 5407 1 4 I. Bertini . . . 5407 1 5 A. Rosato . . . 5407 1 6 X. Su . C. . 5407 1 7 M. Viezzoli . S. . 5407 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'all-beta protein' 5407 1 'heme delivery' 5407 1 'cytochrome c maturation' 5407 1 'OB-(oligonucleotide binding)fold' 5407 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ccme _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ccme _Assembly.Entry_ID 5407 _Assembly.ID 1 _Assembly.Name 'cytochrome c maturation protein E' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5407 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 'cytochrome c maturation protein E' 1 $ccme . . . native . . . . . 5407 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cytochrome c maturation protein E' system 5407 1 ccme abbreviation 5407 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ccme _Entity.Sf_category entity _Entity.Sf_framecode ccme _Entity.Entry_ID 5407 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ccme _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 ; MNPRRKKRLTLAVALIGGVA AIASLLLYALNSNLNLFYTP SEIVNGKTDTGVKPEAGQRI RVGGMVTVGSMVRDPNSLHV QFAVHDSLGGEILVTYDDLL PDLFREGQGIVAQGVLGEDG KLAATEVLAKHDENYMPPEV AEAMGQKHEKLDYSQQKSAT Q ; _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 161 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1J6Q . "Solution Structure And Characterization Of The Heme Chaperone Ccme" . . . . . 81.99 136 100.00 100.00 9.26e-91 . . . . 5407 1 2 no PDB 1LM0 . "Solution Structure And Characterization Of The Heme Chaperone Ccme" . . . . . 81.99 136 100.00 100.00 9.26e-91 . . . . 5407 1 3 no GB AAC02697 . "cytochrome c maturation protein E [Shewanella putrefaciens]" . . . . . 100.00 161 100.00 100.00 2.20e-112 . . . . 5407 1 4 no GB AAN53344 . "ABC-type heme export system chaperone component CcmE [Shewanella oneidensis MR-1]" . . . . . 100.00 161 100.00 100.00 2.20e-112 . . . . 5407 1 5 no GB ABI37308 . "CcmE/CycJ protein [Shewanella sp. MR-4]" . . . . . 100.00 161 97.52 98.76 3.11e-110 . . . . 5407 1 6 no GB ABI41227 . "CcmE/CycJ protein [Shewanella sp. MR-7]" . . . . . 100.00 161 97.52 98.76 3.11e-110 . . . . 5407 1 7 no GB ABK46471 . "CcmE/CycJ protein [Shewanella sp. ANA-3]" . . . . . 100.00 161 98.76 99.38 1.62e-110 . . . . 5407 1 8 no REF NP_715899 . "ABC-type heme export system chaperone component CcmE [Shewanella oneidensis MR-1]" . . . . . 100.00 161 100.00 100.00 2.20e-112 . . . . 5407 1 9 no REF WP_007644472 . "cytochrome C biogenesis protein CcdA [Shewanella sp. HN-41]" . . . . . 98.14 162 98.10 99.37 1.13e-107 . . . . 5407 1 10 no REF WP_011070633 . "cytochrome C biogenesis protein CcdA [Shewanella oneidensis]" . . . . . 100.00 161 100.00 100.00 2.20e-112 . . . . 5407 1 11 no REF WP_011621035 . "MULTISPECIES: cytochrome C biogenesis protein CcdA [Shewanella]" . . . . . 100.00 161 97.52 98.76 3.11e-110 . . . . 5407 1 12 no REF WP_011715470 . "cytochrome C biogenesis protein CcdA [Shewanella sp. ANA-3]" . . . . . 100.00 161 98.76 99.38 1.62e-110 . . . . 5407 1 13 no SP A0KRQ2 . "RecName: Full=Cytochrome c-type biogenesis protein CcmE; AltName: Full=Cytochrome c maturation protein E; AltName: Full=Heme ch" . . . . . 100.00 161 98.76 99.38 1.62e-110 . . . . 5407 1 14 no SP Q0HNQ9 . "RecName: Full=Cytochrome c-type biogenesis protein CcmE; AltName: Full=Cytochrome c maturation protein E; AltName: Full=Heme ch" . . . . . 100.00 161 97.52 98.76 3.11e-110 . . . . 5407 1 15 no SP Q0I078 . "RecName: Full=Cytochrome c-type biogenesis protein CcmE; AltName: Full=Cytochrome c maturation protein E; AltName: Full=Heme ch" . . . . . 100.00 161 97.52 98.76 3.11e-110 . . . . 5407 1 16 no SP Q8EK44 . "RecName: Full=Cytochrome c-type biogenesis protein CcmE; AltName: Full=Cytochrome c maturation protein E; AltName: Full=Heme ch" . . . . . 100.00 161 100.00 100.00 2.20e-112 . . . . 5407 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ccme common 5407 1 ccme abbreviation 5407 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 . 5407 1 2 . ASN . 5407 1 3 . PRO . 5407 1 4 . ARG . 5407 1 5 . ARG . 5407 1 6 . LYS . 5407 1 7 . LYS . 5407 1 8 . ARG . 5407 1 9 . LEU . 5407 1 10 . THR . 5407 1 11 . LEU . 5407 1 12 . ALA . 5407 1 13 . VAL . 5407 1 14 . ALA . 5407 1 15 . LEU . 5407 1 16 . ILE . 5407 1 17 . GLY . 5407 1 18 . GLY . 5407 1 19 . VAL . 5407 1 20 . ALA . 5407 1 21 . ALA . 5407 1 22 . ILE . 5407 1 23 . ALA . 5407 1 24 . SER . 5407 1 25 . LEU . 5407 1 26 . LEU . 5407 1 27 . LEU . 5407 1 28 . TYR . 5407 1 29 . ALA . 5407 1 30 . LEU . 5407 1 31 . ASN . 5407 1 32 . SER . 5407 1 33 . ASN . 5407 1 34 . LEU . 5407 1 35 . ASN . 5407 1 36 . LEU . 5407 1 37 . PHE . 5407 1 38 . TYR . 5407 1 39 . THR . 5407 1 40 . PRO . 5407 1 41 . SER . 5407 1 42 . GLU . 5407 1 43 . ILE . 5407 1 44 . VAL . 5407 1 45 . ASN . 5407 1 46 . GLY . 5407 1 47 . LYS . 5407 1 48 . THR . 5407 1 49 . ASP . 5407 1 50 . THR . 5407 1 51 . GLY . 5407 1 52 . VAL . 5407 1 53 . LYS . 5407 1 54 . PRO . 5407 1 55 . GLU . 5407 1 56 . ALA . 5407 1 57 . GLY . 5407 1 58 . GLN . 5407 1 59 . ARG . 5407 1 60 . ILE . 5407 1 61 . ARG . 5407 1 62 . VAL . 5407 1 63 . GLY . 5407 1 64 . GLY . 5407 1 65 . MET . 5407 1 66 . VAL . 5407 1 67 . THR . 5407 1 68 . VAL . 5407 1 69 . GLY . 5407 1 70 . SER . 5407 1 71 . MET . 5407 1 72 . VAL . 5407 1 73 . ARG . 5407 1 74 . ASP . 5407 1 75 . PRO . 5407 1 76 . ASN . 5407 1 77 . SER . 5407 1 78 . LEU . 5407 1 79 . HIS . 5407 1 80 . VAL . 5407 1 81 . GLN . 5407 1 82 . PHE . 5407 1 83 . ALA . 5407 1 84 . VAL . 5407 1 85 . HIS . 5407 1 86 . ASP . 5407 1 87 . SER . 5407 1 88 . LEU . 5407 1 89 . GLY . 5407 1 90 . GLY . 5407 1 91 . GLU . 5407 1 92 . ILE . 5407 1 93 . LEU . 5407 1 94 . VAL . 5407 1 95 . THR . 5407 1 96 . TYR . 5407 1 97 . ASP . 5407 1 98 . ASP . 5407 1 99 . LEU . 5407 1 100 . LEU . 5407 1 101 . PRO . 5407 1 102 . ASP . 5407 1 103 . LEU . 5407 1 104 . PHE . 5407 1 105 . ARG . 5407 1 106 . GLU . 5407 1 107 . GLY . 5407 1 108 . GLN . 5407 1 109 . GLY . 5407 1 110 . ILE . 5407 1 111 . VAL . 5407 1 112 . ALA . 5407 1 113 . GLN . 5407 1 114 . GLY . 5407 1 115 . VAL . 5407 1 116 . LEU . 5407 1 117 . GLY . 5407 1 118 . GLU . 5407 1 119 . ASP . 5407 1 120 . GLY . 5407 1 121 . LYS . 5407 1 122 . LEU . 5407 1 123 . ALA . 5407 1 124 . ALA . 5407 1 125 . THR . 5407 1 126 . GLU . 5407 1 127 . VAL . 5407 1 128 . LEU . 5407 1 129 . ALA . 5407 1 130 . LYS . 5407 1 131 . HIS . 5407 1 132 . ASP . 5407 1 133 . GLU . 5407 1 134 . ASN . 5407 1 135 . TYR . 5407 1 136 . MET . 5407 1 137 . PRO . 5407 1 138 . PRO . 5407 1 139 . GLU . 5407 1 140 . VAL . 5407 1 141 . ALA . 5407 1 142 . GLU . 5407 1 143 . ALA . 5407 1 144 . MET . 5407 1 145 . GLY . 5407 1 146 . GLN . 5407 1 147 . LYS . 5407 1 148 . HIS . 5407 1 149 . GLU . 5407 1 150 . LYS . 5407 1 151 . LEU . 5407 1 152 . ASP . 5407 1 153 . TYR . 5407 1 154 . SER . 5407 1 155 . GLN . 5407 1 156 . GLN . 5407 1 157 . LYS . 5407 1 158 . SER . 5407 1 159 . ALA . 5407 1 160 . THR . 5407 1 161 . GLN . 5407 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 5407 1 . ASN 2 2 5407 1 . PRO 3 3 5407 1 . ARG 4 4 5407 1 . ARG 5 5 5407 1 . LYS 6 6 5407 1 . LYS 7 7 5407 1 . ARG 8 8 5407 1 . LEU 9 9 5407 1 . THR 10 10 5407 1 . LEU 11 11 5407 1 . ALA 12 12 5407 1 . VAL 13 13 5407 1 . ALA 14 14 5407 1 . LEU 15 15 5407 1 . ILE 16 16 5407 1 . GLY 17 17 5407 1 . GLY 18 18 5407 1 . VAL 19 19 5407 1 . ALA 20 20 5407 1 . ALA 21 21 5407 1 . ILE 22 22 5407 1 . ALA 23 23 5407 1 . SER 24 24 5407 1 . LEU 25 25 5407 1 . LEU 26 26 5407 1 . LEU 27 27 5407 1 . TYR 28 28 5407 1 . ALA 29 29 5407 1 . LEU 30 30 5407 1 . ASN 31 31 5407 1 . SER 32 32 5407 1 . ASN 33 33 5407 1 . LEU 34 34 5407 1 . ASN 35 35 5407 1 . LEU 36 36 5407 1 . PHE 37 37 5407 1 . TYR 38 38 5407 1 . THR 39 39 5407 1 . PRO 40 40 5407 1 . SER 41 41 5407 1 . GLU 42 42 5407 1 . ILE 43 43 5407 1 . VAL 44 44 5407 1 . ASN 45 45 5407 1 . GLY 46 46 5407 1 . LYS 47 47 5407 1 . THR 48 48 5407 1 . ASP 49 49 5407 1 . THR 50 50 5407 1 . GLY 51 51 5407 1 . VAL 52 52 5407 1 . LYS 53 53 5407 1 . PRO 54 54 5407 1 . GLU 55 55 5407 1 . ALA 56 56 5407 1 . GLY 57 57 5407 1 . GLN 58 58 5407 1 . ARG 59 59 5407 1 . ILE 60 60 5407 1 . ARG 61 61 5407 1 . VAL 62 62 5407 1 . GLY 63 63 5407 1 . GLY 64 64 5407 1 . MET 65 65 5407 1 . VAL 66 66 5407 1 . THR 67 67 5407 1 . VAL 68 68 5407 1 . GLY 69 69 5407 1 . SER 70 70 5407 1 . MET 71 71 5407 1 . VAL 72 72 5407 1 . ARG 73 73 5407 1 . ASP 74 74 5407 1 . PRO 75 75 5407 1 . ASN 76 76 5407 1 . SER 77 77 5407 1 . LEU 78 78 5407 1 . HIS 79 79 5407 1 . VAL 80 80 5407 1 . GLN 81 81 5407 1 . PHE 82 82 5407 1 . ALA 83 83 5407 1 . VAL 84 84 5407 1 . HIS 85 85 5407 1 . ASP 86 86 5407 1 . SER 87 87 5407 1 . LEU 88 88 5407 1 . GLY 89 89 5407 1 . GLY 90 90 5407 1 . GLU 91 91 5407 1 . ILE 92 92 5407 1 . LEU 93 93 5407 1 . VAL 94 94 5407 1 . THR 95 95 5407 1 . TYR 96 96 5407 1 . ASP 97 97 5407 1 . ASP 98 98 5407 1 . LEU 99 99 5407 1 . LEU 100 100 5407 1 . PRO 101 101 5407 1 . ASP 102 102 5407 1 . LEU 103 103 5407 1 . PHE 104 104 5407 1 . ARG 105 105 5407 1 . GLU 106 106 5407 1 . GLY 107 107 5407 1 . GLN 108 108 5407 1 . GLY 109 109 5407 1 . ILE 110 110 5407 1 . VAL 111 111 5407 1 . ALA 112 112 5407 1 . GLN 113 113 5407 1 . GLY 114 114 5407 1 . VAL 115 115 5407 1 . LEU 116 116 5407 1 . GLY 117 117 5407 1 . GLU 118 118 5407 1 . ASP 119 119 5407 1 . GLY 120 120 5407 1 . LYS 121 121 5407 1 . LEU 122 122 5407 1 . ALA 123 123 5407 1 . ALA 124 124 5407 1 . THR 125 125 5407 1 . GLU 126 126 5407 1 . VAL 127 127 5407 1 . LEU 128 128 5407 1 . ALA 129 129 5407 1 . LYS 130 130 5407 1 . HIS 131 131 5407 1 . ASP 132 132 5407 1 . GLU 133 133 5407 1 . ASN 134 134 5407 1 . TYR 135 135 5407 1 . MET 136 136 5407 1 . PRO 137 137 5407 1 . PRO 138 138 5407 1 . GLU 139 139 5407 1 . VAL 140 140 5407 1 . ALA 141 141 5407 1 . GLU 142 142 5407 1 . ALA 143 143 5407 1 . MET 144 144 5407 1 . GLY 145 145 5407 1 . GLN 146 146 5407 1 . LYS 147 147 5407 1 . HIS 148 148 5407 1 . GLU 149 149 5407 1 . LYS 150 150 5407 1 . LEU 151 151 5407 1 . ASP 152 152 5407 1 . TYR 153 153 5407 1 . SER 154 154 5407 1 . GLN 155 155 5407 1 . GLN 156 156 5407 1 . LYS 157 157 5407 1 . SER 158 158 5407 1 . ALA 159 159 5407 1 . THR 160 160 5407 1 . GLN 161 161 5407 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5407 _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 $ccme . . . . 'Schewanella putrefaciens' 'Shewanella putrefaciens' . . Eubacteria . Schewanella putrefaciens 'BL21 Gold(DE3)' . . . . . . . . . . . . . . . . . . . . 5407 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 5407 _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 $ccme . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL21Gold (DE3)' . . . . . . . . . . . . . . . 'Plasmid PPB10' . . . . . . 5407 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5407 _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 ccme '[U-13C; U-15N]' . . 1 $ccme . . 2.0 . . mM . . . . 5407 1 2 phosphate . . . . . . . 20 . . mM . . . . 5407 1 3 H2O . . . . . . . 90 . . % . . . . 5407 1 4 D2O . . . . . . . 10 . . % . . . . 5407 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5407 _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 7.0 0.05 na 5407 1 temperature 298 1 K 5407 1 'ionic strength' 20 . mM 5407 1 pressure 1 . atm 5407 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5407 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.6 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5407 1 stop_ save_ save_xeasy _Software.Sf_category software _Software.Sf_framecode xeasy _Software.Entry_ID 5407 _Software.ID 2 _Software.Name xeasy _Software.Version 1.3 _Software.Details 'Xia, Bartels' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5407 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5407 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Gunter, Mumenthaler, Wuthrich' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5407 3 stop_ save_ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 5407 _Software.ID 4 _Software.Name CORMA _Software.Version . _Software.Details 'Borgias, Thomas, James' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'iterative matrix relaxation' 5407 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 5407 _Software.ID 5 _Software.Name AMBER _Software.Version 5.0 _Software.Details ; Pearlman, Case, Caldwell, Ross, Cheatham, Ferguson, Seibel, Singh, Weiner, Kollman. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5407 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5407 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5407 _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 Bruker AVANCE . 700 . . . 5407 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 5407 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5407 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5407 1 3 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5407 1 4 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5407 1 5 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5407 1 6 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5407 1 7 HNHB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5407 1 8 CBCANH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5407 1 9 CC(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5407 1 10 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5407 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 5407 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 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 5407 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 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 5407 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5407 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5407 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNHA _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 5407 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5407 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNHB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5407 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name CBCANH _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_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5407 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name CC(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_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5407 _NMR_spec_expt.ID 10 _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_ #################### # 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 5407 _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 TMS 'methyl protons' . . . . ppm 0.00 internal direct 1.00000000 internal cylindrical parallel . . . . . . 5407 1 C 13 TMS 'methyl protons' . . . . ppm 0.00 external indirect 0.25144952 . . . . . . . . . 5407 1 N 15 TMS 'methyl protons' . . . . ppm 0.00 external indirect 0.10132912 . . . . . . . . . 5407 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift _Assigned_chem_shift_list.Entry_ID 5407 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' 1 $Sample_1 . 5407 1 2 '2D TOCSY' 1 $Sample_1 . 5407 1 3 '3D 13C-separated NOESY' 1 $Sample_1 . 5407 1 4 '3D 15N-separated NOESY' 1 $Sample_1 . 5407 1 5 HNHA 1 $Sample_1 . 5407 1 6 HNCO 1 $Sample_1 . 5407 1 7 HNHB 1 $Sample_1 . 5407 1 8 CBCANH 1 $Sample_1 . 5407 1 9 CC(CO)NH 1 $Sample_1 . 5407 1 10 CBCA(CO)NH 1 $Sample_1 . 5407 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 30 30 LEU H H 1 8.389 0.05 . . . . . . . . . . 5407 1 2 . 1 1 30 30 LEU HA H 1 3.624 0.05 . . . . . . . . . . 5407 1 3 . 1 1 30 30 LEU HB2 H 1 1.608 0.05 . . . . . . . . . . 5407 1 4 . 1 1 30 30 LEU HB3 H 1 1.571 0.05 . . . . . . . . . . 5407 1 5 . 1 1 30 30 LEU HG H 1 1.588 0.05 . . . . . . . . . . 5407 1 6 . 1 1 30 30 LEU HD11 H 1 0.854 0.05 . . . . . . . . . . 5407 1 7 . 1 1 30 30 LEU HD12 H 1 0.854 0.05 . . . . . . . . . . 5407 1 8 . 1 1 30 30 LEU HD13 H 1 0.854 0.05 . . . . . . . . . . 5407 1 9 . 1 1 30 30 LEU HD21 H 1 0.839 0.05 . . . . . . . . . . 5407 1 10 . 1 1 30 30 LEU HD22 H 1 0.839 0.05 . . . . . . . . . . 5407 1 11 . 1 1 30 30 LEU HD23 H 1 0.839 0.05 . . . . . . . . . . 5407 1 12 . 1 1 30 30 LEU N N 15 123.020 0.05 . . . . . . . . . . 5407 1 13 . 1 1 30 30 LEU C C 13 174.689 0.05 . . . . . . . . . . 5407 1 14 . 1 1 30 30 LEU CA C 13 53.29 0.05 . . . . . . . . . . 5407 1 15 . 1 1 30 30 LEU CB C 13 39.68 0.05 . . . . . . . . . . 5407 1 16 . 1 1 31 31 ASN H H 1 8.404 0.05 . . . . . . . . . . 5407 1 17 . 1 1 31 31 ASN HA H 1 4.609 0.05 . . . . . . . . . . 5407 1 18 . 1 1 31 31 ASN HB2 H 1 2.749 0.002 . . . . . . . . . . 5407 1 19 . 1 1 31 31 ASN HB3 H 1 2.672 0.003 . . . . . . . . . . 5407 1 20 . 1 1 31 31 ASN HD21 H 1 7.481 0.05 . . . . . . . . . . 5407 1 21 . 1 1 31 31 ASN HD22 H 1 6.812 0.05 . . . . . . . . . . 5407 1 22 . 1 1 31 31 ASN N N 15 118.162 0.05 . . . . . . . . . . 5407 1 23 . 1 1 31 31 ASN C C 13 172.918 0.05 . . . . . . . . . . 5407 1 24 . 1 1 31 31 ASN CA C 13 51.233 0.05 . . . . . . . . . . 5407 1 25 . 1 1 31 31 ASN CB C 13 36.256 0.05 . . . . . . . . . . 5407 1 26 . 1 1 32 32 SER H H 1 8.075 0.05 . . . . . . . . . . 5407 1 27 . 1 1 32 32 SER HA H 1 4.264 0.05 . . . . . . . . . . 5407 1 28 . 1 1 32 32 SER HB2 H 1 3.807 0.005 . . . . . . . . . . 5407 1 29 . 1 1 32 32 SER HB3 H 1 3.743 0.05 . . . . . . . . . . 5407 1 30 . 1 1 32 32 SER N N 15 115.571 0.05 . . . . . . . . . . 5407 1 31 . 1 1 32 32 SER C C 13 171.725 0.05 . . . . . . . . . . 5407 1 32 . 1 1 32 32 SER CA C 13 56.503 0.05 . . . . . . . . . . 5407 1 33 . 1 1 32 32 SER CB C 13 61.218 0.05 . . . . . . . . . . 5407 1 34 . 1 1 33 33 ASN H H 1 8.361 0.001 . . . . . . . . . . 5407 1 35 . 1 1 33 33 ASN HA H 1 4.207 0.001 . . . . . . . . . . 5407 1 36 . 1 1 33 33 ASN HB2 H 1 2.269 0.05 . . . . . . . . . . 5407 1 37 . 1 1 33 33 ASN HB3 H 1 2.106 0.05 . . . . . . . . . . 5407 1 38 . 1 1 33 33 ASN N N 15 119.458 0.05 . . . . . . . . . . 5407 1 39 . 1 1 33 33 ASN C C 13 172.506 0.05 . . . . . . . . . . 5407 1 40 . 1 1 33 33 ASN CA C 13 50.98 0.05 . . . . . . . . . . 5407 1 41 . 1 1 33 33 ASN CB C 13 36.12 0.05 . . . . . . . . . . 5407 1 42 . 1 1 34 34 LEU H H 1 7.949 0.05 . . . . . . . . . . 5407 1 43 . 1 1 34 34 LEU HA H 1 4.103 0.05 . . . . . . . . . . 5407 1 44 . 1 1 34 34 LEU HB2 H 1 1.783 0.05 . . . . . . . . . . 5407 1 45 . 1 1 34 34 LEU HB3 H 1 1.482 0.05 . . . . . . . . . . 5407 1 46 . 1 1 34 34 LEU HG H 1 1.522 0.05 . . . . . . . . . . 5407 1 47 . 1 1 34 34 LEU HD11 H 1 0.819 0.05 . . . . . . . . . . 5407 1 48 . 1 1 34 34 LEU HD12 H 1 0.819 0.05 . . . . . . . . . . 5407 1 49 . 1 1 34 34 LEU HD13 H 1 0.819 0.05 . . . . . . . . . . 5407 1 50 . 1 1 34 34 LEU HD21 H 1 0.756 0.05 . . . . . . . . . . 5407 1 51 . 1 1 34 34 LEU HD22 H 1 0.756 0.05 . . . . . . . . . . 5407 1 52 . 1 1 34 34 LEU HD23 H 1 0.756 0.05 . . . . . . . . . . 5407 1 53 . 1 1 34 34 LEU N N 15 120.753 0.05 . . . . . . . . . . 5407 1 54 . 1 1 34 34 LEU C C 13 174.283 0.05 . . . . . . . . . . 5407 1 55 . 1 1 34 34 LEU CA C 13 52.897 0.05 . . . . . . . . . . 5407 1 56 . 1 1 34 34 LEU CB C 13 39.584 0.05 . . . . . . . . . . 5407 1 57 . 1 1 34 34 LEU CG C 13 24.329 0.05 . . . . . . . . . . 5407 1 58 . 1 1 34 34 LEU CD1 C 13 22.943 0.05 . . . . . . . . . . 5407 1 59 . 1 1 34 34 LEU CD2 C 13 20.724 0.05 . . . . . . . . . . 5407 1 60 . 1 1 35 35 ASN H H 1 8.252 0.05 . . . . . . . . . . 5407 1 61 . 1 1 35 35 ASN HA H 1 4.605 0.05 . . . . . . . . . . 5407 1 62 . 1 1 35 35 ASN HB2 H 1 2.740 0.008 . . . . . . . . . . 5407 1 63 . 1 1 35 35 ASN HB3 H 1 2.681 0.05 . . . . . . . . . . 5407 1 64 . 1 1 35 35 ASN HD21 H 1 7.578 0.05 . . . . . . . . . . 5407 1 65 . 1 1 35 35 ASN HD22 H 1 6.819 0.05 . . . . . . . . . . 5407 1 66 . 1 1 35 35 ASN N N 15 118.486 0.05 . . . . . . . . . . 5407 1 67 . 1 1 35 35 ASN C C 13 171.960 0.05 . . . . . . . . . . 5407 1 68 . 1 1 35 35 ASN CA C 13 50.956 0.05 . . . . . . . . . . 5407 1 69 . 1 1 35 35 ASN CB C 13 36.256 0.05 . . . . . . . . . . 5407 1 70 . 1 1 36 36 LEU H H 1 8.109 0.05 . . . . . . . . . . 5407 1 71 . 1 1 36 36 LEU HA H 1 4.142 0.05 . . . . . . . . . . 5407 1 72 . 1 1 36 36 LEU HB2 H 1 1.656 0.003 . . . . . . . . . . 5407 1 73 . 1 1 36 36 LEU HB3 H 1 1.324 0.05 . . . . . . . . . . 5407 1 74 . 1 1 36 36 LEU HG H 1 1.496 0.05 . . . . . . . . . . 5407 1 75 . 1 1 36 36 LEU HD11 H 1 0.823 0.05 . . . . . . . . . . 5407 1 76 . 1 1 36 36 LEU HD12 H 1 0.823 0.05 . . . . . . . . . . 5407 1 77 . 1 1 36 36 LEU HD13 H 1 0.823 0.05 . . . . . . . . . . 5407 1 78 . 1 1 36 36 LEU HD21 H 1 0.753 0.001 . . . . . . . . . . 5407 1 79 . 1 1 36 36 LEU HD22 H 1 0.753 0.001 . . . . . . . . . . 5407 1 80 . 1 1 36 36 LEU HD23 H 1 0.753 0.001 . . . . . . . . . . 5407 1 81 . 1 1 36 36 LEU N N 15 121.401 0.05 . . . . . . . . . . 5407 1 82 . 1 1 36 36 LEU C C 13 172.313 0.05 . . . . . . . . . . 5407 1 83 . 1 1 36 36 LEU CA C 13 53.174 0.05 . . . . . . . . . . 5407 1 84 . 1 1 36 36 LEU CB C 13 40.139 0.05 . . . . . . . . . . 5407 1 85 . 1 1 36 36 LEU CG C 13 24.607 0.05 . . . . . . . . . . 5407 1 86 . 1 1 36 36 LEU CD1 C 13 22.665 0.05 . . . . . . . . . . 5407 1 87 . 1 1 36 36 LEU CD2 C 13 20.724 0.05 . . . . . . . . . . 5407 1 88 . 1 1 37 37 PHE H H 1 7.774 0.05 . . . . . . . . . . 5407 1 89 . 1 1 37 37 PHE HA H 1 4.888 0.05 . . . . . . . . . . 5407 1 90 . 1 1 37 37 PHE HB2 H 1 2.812 0.05 . . . . . . . . . . 5407 1 91 . 1 1 37 37 PHE HB3 H 1 2.711 0.05 . . . . . . . . . . 5407 1 92 . 1 1 37 37 PHE HD1 H 1 6.869 0.05 . . . . . . . . . . 5407 1 93 . 1 1 37 37 PHE HE1 H 1 6.768 0.001 . . . . . . . . . . 5407 1 94 . 1 1 37 37 PHE HZ H 1 7.063 0.05 . . . . . . . . . . 5407 1 95 . 1 1 37 37 PHE N N 15 119.781 0.05 . . . . . . . . . . 5407 1 96 . 1 1 37 37 PHE C C 13 171.588 0.05 . . . . . . . . . . 5407 1 97 . 1 1 37 37 PHE CA C 13 54.561 0.05 . . . . . . . . . . 5407 1 98 . 1 1 37 37 PHE CB C 13 38.752 0.05 . . . . . . . . . . 5407 1 99 . 1 1 38 38 TYR H H 1 8.645 0.001 . . . . . . . . . . 5407 1 100 . 1 1 38 38 TYR HA H 1 4.585 0.05 . . . . . . . . . . 5407 1 101 . 1 1 38 38 TYR HB2 H 1 2.929 0.05 . . . . . . . . . . 5407 1 102 . 1 1 38 38 TYR HB3 H 1 2.360 0.05 . . . . . . . . . . 5407 1 103 . 1 1 38 38 TYR HD1 H 1 6.898 0.05 . . . . . . . . . . 5407 1 104 . 1 1 38 38 TYR HE1 H 1 6.990 0.001 . . . . . . . . . . 5407 1 105 . 1 1 38 38 TYR N N 15 125.288 0.05 . . . . . . . . . . 5407 1 106 . 1 1 38 38 TYR C C 13 172.503 0.05 . . . . . . . . . . 5407 1 107 . 1 1 38 38 TYR CA C 13 55.116 0.05 . . . . . . . . . . 5407 1 108 . 1 1 38 38 TYR CB C 13 40.416 0.05 . . . . . . . . . . 5407 1 109 . 1 1 39 39 THR H H 1 8.445 0.05 . . . . . . . . . . 5407 1 110 . 1 1 39 39 THR HA H 1 5.037 0.05 . . . . . . . . . . 5407 1 111 . 1 1 39 39 THR HB H 1 4.868 0.05 . . . . . . . . . . 5407 1 112 . 1 1 39 39 THR HG21 H 1 1.370 0.05 . . . . . . . . . . 5407 1 113 . 1 1 39 39 THR HG22 H 1 1.370 0.05 . . . . . . . . . . 5407 1 114 . 1 1 39 39 THR HG23 H 1 1.370 0.05 . . . . . . . . . . 5407 1 115 . 1 1 39 39 THR N N 15 110.065 0.05 . . . . . . . . . . 5407 1 116 . 1 1 39 39 THR CA C 13 57.335 0.05 . . . . . . . . . . 5407 1 117 . 1 1 39 39 THR CB C 13 65.656 0.05 . . . . . . . . . . 5407 1 118 . 1 1 39 39 THR CG2 C 13 19.892 0.05 . . . . . . . . . . 5407 1 119 . 1 1 40 40 PRO HA H 1 3.808 0.001 . . . . . . . . . . 5407 1 120 . 1 1 40 40 PRO HB2 H 1 1.956 0.05 . . . . . . . . . . 5407 1 121 . 1 1 40 40 PRO HB3 H 1 1.956 0.05 . . . . . . . . . . 5407 1 122 . 1 1 40 40 PRO HG2 H 1 1.647 0.001 . . . . . . . . . . 5407 1 123 . 1 1 40 40 PRO HG3 H 1 1.315 0.001 . . . . . . . . . . 5407 1 124 . 1 1 40 40 PRO HD2 H 1 4.148 0.05 . . . . . . . . . . 5407 1 125 . 1 1 40 40 PRO HD3 H 1 3.890 0.001 . . . . . . . . . . 5407 1 126 . 1 1 40 40 PRO C C 13 175.788 0.05 . . . . . . . . . . 5407 1 127 . 1 1 40 40 PRO CD C 13 47.073 0.05 . . . . . . . . . . 5407 1 128 . 1 1 40 40 PRO CA C 13 63.991 0.05 . . . . . . . . . . 5407 1 129 . 1 1 40 40 PRO CB C 13 29.599 0.05 . . . . . . . . . . 5407 1 130 . 1 1 40 40 PRO CG C 13 26.548 0.05 . . . . . . . . . . 5407 1 131 . 1 1 41 41 SER H H 1 8.948 0.001 . . . . . . . . . . 5407 1 132 . 1 1 41 41 SER HA H 1 3.967 0.001 . . . . . . . . . . 5407 1 133 . 1 1 41 41 SER HB2 H 1 3.797 0.05 . . . . . . . . . . 5407 1 134 . 1 1 41 41 SER HB3 H 1 3.691 0.05 . . . . . . . . . . 5407 1 135 . 1 1 41 41 SER N N 15 112.008 0.05 . . . . . . . . . . 5407 1 136 . 1 1 41 41 SER C C 13 173.166 0.05 . . . . . . . . . . 5407 1 137 . 1 1 41 41 SER CA C 13 60.940 0.05 . . . . . . . . . . 5407 1 138 . 1 1 41 41 SER CB C 13 59.831 0.05 . . . . . . . . . . 5407 1 139 . 1 1 42 42 GLU H H 1 7.637 0.05 . . . . . . . . . . 5407 1 140 . 1 1 42 42 GLU HA H 1 3.943 0.003 . . . . . . . . . . 5407 1 141 . 1 1 42 42 GLU HB2 H 1 2.586 0.05 . . . . . . . . . . 5407 1 142 . 1 1 42 42 GLU HB3 H 1 1.873 0.001 . . . . . . . . . . 5407 1 143 . 1 1 42 42 GLU HG2 H 1 2.477 0.05 . . . . . . . . . . 5407 1 144 . 1 1 42 42 GLU HG3 H 1 2.246 0.05 . . . . . . . . . . 5407 1 145 . 1 1 42 42 GLU N N 15 120.105 0.05 . . . . . . . . . . 5407 1 146 . 1 1 42 42 GLU C C 13 176.046 0.05 . . . . . . . . . . 5407 1 147 . 1 1 42 42 GLU CA C 13 55.116 0.05 . . . . . . . . . . 5407 1 148 . 1 1 42 42 GLU CB C 13 29.876 0.05 . . . . . . . . . . 5407 1 149 . 1 1 42 42 GLU CG C 13 35.701 0.05 . . . . . . . . . . 5407 1 150 . 1 1 43 43 ILE H H 1 7.516 0.05 . . . . . . . . . . 5407 1 151 . 1 1 43 43 ILE HA H 1 3.142 0.001 . . . . . . . . . . 5407 1 152 . 1 1 43 43 ILE HB H 1 1.955 0.05 . . . . . . . . . . 5407 1 153 . 1 1 43 43 ILE HG21 H 1 0.580 0.05 . . . . . . . . . . 5407 1 154 . 1 1 43 43 ILE HG22 H 1 0.580 0.05 . . . . . . . . . . 5407 1 155 . 1 1 43 43 ILE HG23 H 1 0.580 0.05 . . . . . . . . . . 5407 1 156 . 1 1 43 43 ILE HG12 H 1 1.482 0.05 . . . . . . . . . . 5407 1 157 . 1 1 43 43 ILE HG13 H 1 0.588 0.05 . . . . . . . . . . 5407 1 158 . 1 1 43 43 ILE HD11 H 1 0.396 0.05 . . . . . . . . . . 5407 1 159 . 1 1 43 43 ILE HD12 H 1 0.396 0.05 . . . . . . . . . . 5407 1 160 . 1 1 43 43 ILE HD13 H 1 0.396 0.05 . . . . . . . . . . 5407 1 161 . 1 1 43 43 ILE N N 15 118.810 0.05 . . . . . . . . . . 5407 1 162 . 1 1 43 43 ILE C C 13 173.549 0.05 . . . . . . . . . . 5407 1 163 . 1 1 43 43 ILE CA C 13 61.773 0.05 . . . . . . . . . . 5407 1 164 . 1 1 43 43 ILE CB C 13 34.314 0.05 . . . . . . . . . . 5407 1 165 . 1 1 43 43 ILE CG2 C 13 14.899 0.05 . . . . . . . . . . 5407 1 166 . 1 1 43 43 ILE CG1 C 13 26.271 0.05 . . . . . . . . . . 5407 1 167 . 1 1 43 43 ILE CD1 C 13 11.294 0.05 . . . . . . . . . . 5407 1 168 . 1 1 44 44 VAL H H 1 6.841 0.05 . . . . . . . . . . 5407 1 169 . 1 1 44 44 VAL HA H 1 3.754 0.05 . . . . . . . . . . 5407 1 170 . 1 1 44 44 VAL HB H 1 1.893 0.001 . . . . . . . . . . 5407 1 171 . 1 1 44 44 VAL HG11 H 1 0.924 0.001 . . . . . . . . . . 5407 1 172 . 1 1 44 44 VAL HG12 H 1 0.924 0.001 . . . . . . . . . . 5407 1 173 . 1 1 44 44 VAL HG13 H 1 0.924 0.001 . . . . . . . . . . 5407 1 174 . 1 1 44 44 VAL HG21 H 1 0.842 0.05 . . . . . . . . . . 5407 1 175 . 1 1 44 44 VAL HG22 H 1 0.842 0.05 . . . . . . . . . . 5407 1 176 . 1 1 44 44 VAL HG23 H 1 0.842 0.05 . . . . . . . . . . 5407 1 177 . 1 1 44 44 VAL N N 15 112.656 0.05 . . . . . . . . . . 5407 1 178 . 1 1 44 44 VAL C C 13 174.662 0.05 . . . . . . . . . . 5407 1 179 . 1 1 44 44 VAL CA C 13 62.050 0.05 . . . . . . . . . . 5407 1 180 . 1 1 44 44 VAL CB C 13 30.431 0.05 . . . . . . . . . . 5407 1 181 . 1 1 44 44 VAL CG1 C 13 18.505 0.05 . . . . . . . . . . 5407 1 182 . 1 1 44 44 VAL CG2 C 13 18.505 0.05 . . . . . . . . . . 5407 1 183 . 1 1 45 45 ASN H H 1 8.151 0.05 . . . . . . . . . . 5407 1 184 . 1 1 45 45 ASN HA H 1 4.777 0.05 . . . . . . . . . . 5407 1 185 . 1 1 45 45 ASN HB2 H 1 2.776 0.05 . . . . . . . . . . 5407 1 186 . 1 1 45 45 ASN HB3 H 1 2.695 0.05 . . . . . . . . . . 5407 1 187 . 1 1 45 45 ASN HD21 H 1 7.356 0.05 . . . . . . . . . . 5407 1 188 . 1 1 45 45 ASN HD22 H 1 6.949 0.001 . . . . . . . . . . 5407 1 189 . 1 1 45 45 ASN N N 15 113.628 0.05 . . . . . . . . . . 5407 1 190 . 1 1 45 45 ASN ND2 N 15 113.63 0.05 . . . . . . . . . . 5407 1 191 . 1 1 45 45 ASN C C 13 173.617 0.05 . . . . . . . . . . 5407 1 192 . 1 1 45 45 ASN CA C 13 51.510 0.05 . . . . . . . . . . 5407 1 193 . 1 1 45 45 ASN CB C 13 38.197 0.05 . . . . . . . . . . 5407 1 194 . 1 1 46 46 GLY H H 1 7.769 0.05 . . . . . . . . . . 5407 1 195 . 1 1 46 46 GLY HA2 H 1 3.913 0.001 . . . . . . . . . . 5407 1 196 . 1 1 46 46 GLY HA3 H 1 3.508 0.001 . . . . . . . . . . 5407 1 197 . 1 1 46 46 GLY N N 15 109.741 0.05 . . . . . . . . . . 5407 1 198 . 1 1 46 46 GLY C C 13 170.175 0.05 . . . . . . . . . . 5407 1 199 . 1 1 46 46 GLY CA C 13 41.803 0.05 . . . . . . . . . . 5407 1 200 . 1 1 47 47 LYS H H 1 7.974 0.05 . . . . . . . . . . 5407 1 201 . 1 1 47 47 LYS HA H 1 4.111 0.05 . . . . . . . . . . 5407 1 202 . 1 1 47 47 LYS HB2 H 1 2.055 0.05 . . . . . . . . . . 5407 1 203 . 1 1 47 47 LYS HB3 H 1 1.802 0.05 . . . . . . . . . . 5407 1 204 . 1 1 47 47 LYS HG2 H 1 1.465 0.05 . . . . . . . . . . 5407 1 205 . 1 1 47 47 LYS HG3 H 1 1.465 0.05 . . . . . . . . . . 5407 1 206 . 1 1 47 47 LYS HD2 H 1 1.327 0.05 . . . . . . . . . . 5407 1 207 . 1 1 47 47 LYS HD3 H 1 1.275 0.05 . . . . . . . . . . 5407 1 208 . 1 1 47 47 LYS HE2 H 1 2.837 0.05 . . . . . . . . . . 5407 1 209 . 1 1 47 47 LYS HE3 H 1 2.571 0.006 . . . . . . . . . . 5407 1 210 . 1 1 47 47 LYS N N 15 119.134 0.05 . . . . . . . . . . 5407 1 211 . 1 1 47 47 LYS C C 13 176.300 0.05 . . . . . . . . . . 5407 1 212 . 1 1 47 47 LYS CA C 13 53.729 0.05 . . . . . . . . . . 5407 1 213 . 1 1 47 47 LYS CB C 13 29.599 0.05 . . . . . . . . . . 5407 1 214 . 1 1 47 47 LYS CG C 13 22.110 0.05 . . . . . . . . . . 5407 1 215 . 1 1 47 47 LYS CD C 13 25.716 0.05 . . . . . . . . . . 5407 1 216 . 1 1 47 47 LYS CE C 13 39.029 0.05 . . . . . . . . . . 5407 1 217 . 1 1 48 48 THR H H 1 9.378 0.05 . . . . . . . . . . 5407 1 218 . 1 1 48 48 THR HA H 1 3.840 0.05 . . . . . . . . . . 5407 1 219 . 1 1 48 48 THR HB H 1 4.071 0.05 . . . . . . . . . . 5407 1 220 . 1 1 48 48 THR HG21 H 1 1.190 0.05 . . . . . . . . . . 5407 1 221 . 1 1 48 48 THR HG22 H 1 1.190 0.05 . . . . . . . . . . 5407 1 222 . 1 1 48 48 THR HG23 H 1 1.190 0.05 . . . . . . . . . . 5407 1 223 . 1 1 48 48 THR N N 15 120.105 0.05 . . . . . . . . . . 5407 1 224 . 1 1 48 48 THR C C 13 172.600 0.05 . . . . . . . . . . 5407 1 225 . 1 1 48 48 THR CA C 13 63.437 0.05 . . . . . . . . . . 5407 1 226 . 1 1 48 48 THR CB C 13 66.488 0.05 . . . . . . . . . . 5407 1 227 . 1 1 48 48 THR CG2 C 13 19.337 0.05 . . . . . . . . . . 5407 1 228 . 1 1 49 49 ASP H H 1 8.737 0.05 . . . . . . . . . . 5407 1 229 . 1 1 49 49 ASP HA H 1 4.402 0.001 . . . . . . . . . . 5407 1 230 . 1 1 49 49 ASP HB2 H 1 2.679 0.05 . . . . . . . . . . 5407 1 231 . 1 1 49 49 ASP HB3 H 1 2.679 0.05 . . . . . . . . . . 5407 1 232 . 1 1 49 49 ASP N N 15 116.866 0.05 . . . . . . . . . . 5407 1 233 . 1 1 49 49 ASP C C 13 174.995 0.05 . . . . . . . . . . 5407 1 234 . 1 1 49 49 ASP CA C 13 53.452 0.05 . . . . . . . . . . 5407 1 235 . 1 1 49 49 ASP CB C 13 37.37 0.05 . . . . . . . . . . 5407 1 236 . 1 1 50 50 THR H H 1 7.639 0.001 . . . . . . . . . . 5407 1 237 . 1 1 50 50 THR HA H 1 4.341 0.001 . . . . . . . . . . 5407 1 238 . 1 1 50 50 THR HB H 1 4.269 0.05 . . . . . . . . . . 5407 1 239 . 1 1 50 50 THR HG21 H 1 1.079 0.05 . . . . . . . . . . 5407 1 240 . 1 1 50 50 THR HG22 H 1 1.079 0.05 . . . . . . . . . . 5407 1 241 . 1 1 50 50 THR HG23 H 1 1.079 0.05 . . . . . . . . . . 5407 1 242 . 1 1 50 50 THR N N 15 107.474 0.05 . . . . . . . . . . 5407 1 243 . 1 1 50 50 THR C C 13 173.650 0.05 . . . . . . . . . . 5407 1 244 . 1 1 50 50 THR CA C 13 59.276 0.05 . . . . . . . . . . 5407 1 245 . 1 1 50 50 THR CB C 13 68.152 0.05 . . . . . . . . . . 5407 1 246 . 1 1 50 50 THR CG2 C 13 19.060 0.05 . . . . . . . . . . 5407 1 247 . 1 1 51 51 GLY H H 1 8.403 0.05 . . . . . . . . . . 5407 1 248 . 1 1 51 51 GLY HA2 H 1 4.078 0.05 . . . . . . . . . . 5407 1 249 . 1 1 51 51 GLY HA3 H 1 3.785 0.05 . . . . . . . . . . 5407 1 250 . 1 1 51 51 GLY N N 15 110.712 0.05 . . . . . . . . . . 5407 1 251 . 1 1 51 51 GLY C C 13 171.276 0.05 . . . . . . . . . . 5407 1 252 . 1 1 51 51 GLY CA C 13 43.467 0.05 . . . . . . . . . . 5407 1 253 . 1 1 52 52 VAL H H 1 7.398 0.05 . . . . . . . . . . 5407 1 254 . 1 1 52 52 VAL HA H 1 3.882 0.05 . . . . . . . . . . 5407 1 255 . 1 1 52 52 VAL HB H 1 1.790 0.05 . . . . . . . . . . 5407 1 256 . 1 1 52 52 VAL HG11 H 1 0.854 0.001 . . . . . . . . . . 5407 1 257 . 1 1 52 52 VAL HG12 H 1 0.854 0.001 . . . . . . . . . . 5407 1 258 . 1 1 52 52 VAL HG13 H 1 0.854 0.001 . . . . . . . . . . 5407 1 259 . 1 1 52 52 VAL HG21 H 1 0.843 0.001 . . . . . . . . . . 5407 1 260 . 1 1 52 52 VAL HG22 H 1 0.843 0.001 . . . . . . . . . . 5407 1 261 . 1 1 52 52 VAL HG23 H 1 0.843 0.001 . . . . . . . . . . 5407 1 262 . 1 1 52 52 VAL N N 15 119.458 0.05 . . . . . . . . . . 5407 1 263 . 1 1 52 52 VAL C C 13 173.782 0.05 . . . . . . . . . . 5407 1 264 . 1 1 52 52 VAL CA C 13 61.218 0.05 . . . . . . . . . . 5407 1 265 . 1 1 52 52 VAL CB C 13 30.431 0.05 . . . . . . . . . . 5407 1 266 . 1 1 52 52 VAL CG1 C 13 19.060 0.05 . . . . . . . . . . 5407 1 267 . 1 1 52 52 VAL CG2 C 13 19.060 0.05 . . . . . . . . . . 5407 1 268 . 1 1 53 53 LYS H H 1 8.667 0.05 . . . . . . . . . . 5407 1 269 . 1 1 53 53 LYS HA H 1 4.601 0.05 . . . . . . . . . . 5407 1 270 . 1 1 53 53 LYS HB2 H 1 1.698 0.05 . . . . . . . . . . 5407 1 271 . 1 1 53 53 LYS HB3 H 1 1.517 0.05 . . . . . . . . . . 5407 1 272 . 1 1 53 53 LYS HG2 H 1 1.594 0.05 . . . . . . . . . . 5407 1 273 . 1 1 53 53 LYS HG3 H 1 1.316 0.001 . . . . . . . . . . 5407 1 274 . 1 1 53 53 LYS HD2 H 1 1.538 0.05 . . . . . . . . . . 5407 1 275 . 1 1 53 53 LYS HD3 H 1 1.538 0.05 . . . . . . . . . . 5407 1 276 . 1 1 53 53 LYS HE2 H 1 2.822 0.001 . . . . . . . . . . 5407 1 277 . 1 1 53 53 LYS HE3 H 1 2.699 0.001 . . . . . . . . . . 5407 1 278 . 1 1 53 53 LYS N N 15 128.850 0.05 . . . . . . . . . . 5407 1 279 . 1 1 53 53 LYS CA C 13 51.510 0.05 . . . . . . . . . . 5407 1 280 . 1 1 53 53 LYS CB C 13 30.986 0.05 . . . . . . . . . . 5407 1 281 . 1 1 53 53 LYS CG C 13 22.388 0.05 . . . . . . . . . . 5407 1 282 . 1 1 53 53 LYS CD C 13 26.826 0.05 . . . . . . . . . . 5407 1 283 . 1 1 53 53 LYS CE C 13 39.584 0.05 . . . . . . . . . . 5407 1 284 . 1 1 54 54 PRO HA H 1 4.467 0.05 . . . . . . . . . . 5407 1 285 . 1 1 54 54 PRO HB2 H 1 1.634 0.05 . . . . . . . . . . 5407 1 286 . 1 1 54 54 PRO HB3 H 1 1.431 0.001 . . . . . . . . . . 5407 1 287 . 1 1 54 54 PRO HG2 H 1 1.409 0.05 . . . . . . . . . . 5407 1 288 . 1 1 54 54 PRO HG3 H 1 0.794 0.05 . . . . . . . . . . 5407 1 289 . 1 1 54 54 PRO HD2 H 1 3.578 0.05 . . . . . . . . . . 5407 1 290 . 1 1 54 54 PRO HD3 H 1 3.237 0.001 . . . . . . . . . . 5407 1 291 . 1 1 54 54 PRO C C 13 172.201 0.05 . . . . . . . . . . 5407 1 292 . 1 1 54 54 PRO CA C 13 59.78 0.05 . . . . . . . . . . 5407 1 293 . 1 1 54 54 PRO CB C 13 29.38 0.05 . . . . . . . . . . 5407 1 294 . 1 1 54 54 PRO CG C 13 24.67 0.05 . . . . . . . . . . 5407 1 295 . 1 1 54 54 PRO CD C 13 47.05 0.05 . . . . . . . . . . 5407 1 296 . 1 1 55 55 GLU H H 1 7.682 0.05 . . . . . . . . . . 5407 1 297 . 1 1 55 55 GLU HA H 1 4.299 0.05 . . . . . . . . . . 5407 1 298 . 1 1 55 55 GLU HB2 H 1 1.936 0.001 . . . . . . . . . . 5407 1 299 . 1 1 55 55 GLU HB3 H 1 1.622 0.05 . . . . . . . . . . 5407 1 300 . 1 1 55 55 GLU HG2 H 1 2.139 0.001 . . . . . . . . . . 5407 1 301 . 1 1 55 55 GLU HG3 H 1 2.139 0.001 . . . . . . . . . . 5407 1 302 . 1 1 55 55 GLU N N 15 118.162 0.05 . . . . . . . . . . 5407 1 303 . 1 1 55 55 GLU C C 13 172.767 0.05 . . . . . . . . . . 5407 1 304 . 1 1 55 55 GLU CA C 13 51.510 0.05 . . . . . . . . . . 5407 1 305 . 1 1 55 55 GLU CB C 13 30.154 0.05 . . . . . . . . . . 5407 1 306 . 1 1 55 55 GLU CG C 13 33.482 0.05 . . . . . . . . . . 5407 1 307 . 1 1 56 56 ALA H H 1 8.391 0.05 . . . . . . . . . . 5407 1 308 . 1 1 56 56 ALA HA H 1 3.715 0.05 . . . . . . . . . . 5407 1 309 . 1 1 56 56 ALA HB1 H 1 1.144 0.05 . . . . . . . . . . 5407 1 310 . 1 1 56 56 ALA HB2 H 1 1.144 0.05 . . . . . . . . . . 5407 1 311 . 1 1 56 56 ALA HB3 H 1 1.144 0.05 . . . . . . . . . . 5407 1 312 . 1 1 56 56 ALA N N 15 122.373 0.05 . . . . . . . . . . 5407 1 313 . 1 1 56 56 ALA C C 13 176.090 0.05 . . . . . . . . . . 5407 1 314 . 1 1 56 56 ALA CA C 13 50.956 0.05 . . . . . . . . . . 5407 1 315 . 1 1 56 56 ALA CB C 13 15.177 0.05 . . . . . . . . . . 5407 1 316 . 1 1 57 57 GLY H H 1 9.264 0.05 . . . . . . . . . . 5407 1 317 . 1 1 57 57 GLY HA2 H 1 4.235 0.001 . . . . . . . . . . 5407 1 318 . 1 1 57 57 GLY HA3 H 1 3.369 0.05 . . . . . . . . . . 5407 1 319 . 1 1 57 57 GLY N N 15 110.712 0.05 . . . . . . . . . . 5407 1 320 . 1 1 57 57 GLY C C 13 171.479 0.05 . . . . . . . . . . 5407 1 321 . 1 1 57 57 GLY CA C 13 42.358 0.05 . . . . . . . . . . 5407 1 322 . 1 1 58 58 GLN H H 1 7.787 0.05 . . . . . . . . . . 5407 1 323 . 1 1 58 58 GLN HA H 1 4.193 0.05 . . . . . . . . . . 5407 1 324 . 1 1 58 58 GLN HB2 H 1 2.104 0.05 . . . . . . . . . . 5407 1 325 . 1 1 58 58 GLN HB3 H 1 1.851 0.001 . . . . . . . . . . 5407 1 326 . 1 1 58 58 GLN HG2 H 1 2.360 0.05 . . . . . . . . . . 5407 1 327 . 1 1 58 58 GLN HG3 H 1 2.266 0.05 . . . . . . . . . . 5407 1 328 . 1 1 58 58 GLN HE21 H 1 7.611 0.001 . . . . . . . . . . 5407 1 329 . 1 1 58 58 GLN HE22 H 1 6.909 0.05 . . . . . . . . . . 5407 1 330 . 1 1 58 58 GLN N N 15 120.105 0.05 . . . . . . . . . . 5407 1 331 . 1 1 58 58 GLN NE2 N 15 111.36 0.05 . . . . . . . . . . 5407 1 332 . 1 1 58 58 GLN C C 13 172.165 0.05 . . . . . . . . . . 5407 1 333 . 1 1 58 58 GLN CA C 13 53.729 0.05 . . . . . . . . . . 5407 1 334 . 1 1 58 58 GLN CB C 13 27.658 0.05 . . . . . . . . . . 5407 1 335 . 1 1 58 58 GLN CG C 13 32.095 0.05 . . . . . . . . . . 5407 1 336 . 1 1 59 59 ARG H H 1 8.359 0.05 . . . . . . . . . . 5407 1 337 . 1 1 59 59 ARG HA H 1 4.842 0.05 . . . . . . . . . . 5407 1 338 . 1 1 59 59 ARG HB2 H 1 1.709 0.05 . . . . . . . . . . 5407 1 339 . 1 1 59 59 ARG HB3 H 1 1.607 0.05 . . . . . . . . . . 5407 1 340 . 1 1 59 59 ARG HG2 H 1 1.511 0.001 . . . . . . . . . . 5407 1 341 . 1 1 59 59 ARG HG3 H 1 1.337 0.05 . . . . . . . . . . 5407 1 342 . 1 1 59 59 ARG HD2 H 1 3.060 0.001 . . . . . . . . . . 5407 1 343 . 1 1 59 59 ARG HD3 H 1 3.060 0.001 . . . . . . . . . . 5407 1 344 . 1 1 59 59 ARG N N 15 123.668 0.05 . . . . . . . . . . 5407 1 345 . 1 1 59 59 ARG C C 13 173.343 0.05 . . . . . . . . . . 5407 1 346 . 1 1 59 59 ARG CA C 13 53.174 0.05 . . . . . . . . . . 5407 1 347 . 1 1 59 59 ARG CB C 13 27.658 0.05 . . . . . . . . . . 5407 1 348 . 1 1 59 59 ARG CG C 13 25.439 0.05 . . . . . . . . . . 5407 1 349 . 1 1 59 59 ARG CD C 13 41.248 0.05 . . . . . . . . . . 5407 1 350 . 1 1 60 60 ILE H H 1 8.822 0.05 . . . . . . . . . . 5407 1 351 . 1 1 60 60 ILE HA H 1 4.917 0.05 . . . . . . . . . . 5407 1 352 . 1 1 60 60 ILE HB H 1 1.945 0.05 . . . . . . . . . . 5407 1 353 . 1 1 60 60 ILE HG21 H 1 0.725 0.05 . . . . . . . . . . 5407 1 354 . 1 1 60 60 ILE HG22 H 1 0.725 0.05 . . . . . . . . . . 5407 1 355 . 1 1 60 60 ILE HG23 H 1 0.725 0.05 . . . . . . . . . . 5407 1 356 . 1 1 60 60 ILE HG12 H 1 0.980 0.05 . . . . . . . . . . 5407 1 357 . 1 1 60 60 ILE HG13 H 1 0.780 0.001 . . . . . . . . . . 5407 1 358 . 1 1 60 60 ILE HD11 H 1 0.299 0.001 . . . . . . . . . . 5407 1 359 . 1 1 60 60 ILE HD12 H 1 0.299 0.001 . . . . . . . . . . 5407 1 360 . 1 1 60 60 ILE HD13 H 1 0.299 0.001 . . . . . . . . . . 5407 1 361 . 1 1 60 60 ILE N N 15 119.134 0.05 . . . . . . . . . . 5407 1 362 . 1 1 60 60 ILE C C 13 170.776 0.05 . . . . . . . . . . 5407 1 363 . 1 1 60 60 ILE CA C 13 57.335 0.05 . . . . . . . . . . 5407 1 364 . 1 1 60 60 ILE CB C 13 40.971 0.05 . . . . . . . . . . 5407 1 365 . 1 1 60 60 ILE CG2 C 13 16.009 0.05 . . . . . . . . . . 5407 1 366 . 1 1 60 60 ILE CG1 C 13 22.388 0.05 . . . . . . . . . . 5407 1 367 . 1 1 60 60 ILE CD1 C 13 12.403 0.05 . . . . . . . . . . 5407 1 368 . 1 1 61 61 ARG H H 1 8.408 0.05 . . . . . . . . . . 5407 1 369 . 1 1 61 61 ARG HA H 1 5.261 0.05 . . . . . . . . . . 5407 1 370 . 1 1 61 61 ARG HB2 H 1 1.608 0.05 . . . . . . . . . . 5407 1 371 . 1 1 61 61 ARG HB3 H 1 1.573 0.001 . . . . . . . . . . 5407 1 372 . 1 1 61 61 ARG HG2 H 1 1.513 0.05 . . . . . . . . . . 5407 1 373 . 1 1 61 61 ARG HG3 H 1 1.384 0.003 . . . . . . . . . . 5407 1 374 . 1 1 61 61 ARG HD2 H 1 3.105 0.05 . . . . . . . . . . 5407 1 375 . 1 1 61 61 ARG HD3 H 1 3.105 0.05 . . . . . . . . . . 5407 1 376 . 1 1 61 61 ARG N N 15 119.458 0.05 . . . . . . . . . . 5407 1 377 . 1 1 61 61 ARG C C 13 171.706 0.05 . . . . . . . . . . 5407 1 378 . 1 1 61 61 ARG CA C 13 51.788 0.05 . . . . . . . . . . 5407 1 379 . 1 1 61 61 ARG CB C 13 31.541 0.05 . . . . . . . . . . 5407 1 380 . 1 1 61 61 ARG CG C 13 25.993 0.05 . . . . . . . . . . 5407 1 381 . 1 1 61 61 ARG CD C 13 42.90 0.05 . . . . . . . . . . 5407 1 382 . 1 1 62 62 VAL H H 1 9.016 0.05 . . . . . . . . . . 5407 1 383 . 1 1 62 62 VAL HA H 1 5.206 0.05 . . . . . . . . . . 5407 1 384 . 1 1 62 62 VAL HB H 1 1.484 0.05 . . . . . . . . . . 5407 1 385 . 1 1 62 62 VAL HG11 H 1 0.592 0.001 . . . . . . . . . . 5407 1 386 . 1 1 62 62 VAL HG12 H 1 0.592 0.001 . . . . . . . . . . 5407 1 387 . 1 1 62 62 VAL HG13 H 1 0.592 0.001 . . . . . . . . . . 5407 1 388 . 1 1 62 62 VAL HG21 H 1 0.520 0.05 . . . . . . . . . . 5407 1 389 . 1 1 62 62 VAL HG22 H 1 0.520 0.05 . . . . . . . . . . 5407 1 390 . 1 1 62 62 VAL HG23 H 1 0.520 0.05 . . . . . . . . . . 5407 1 391 . 1 1 62 62 VAL N N 15 120.429 0.05 . . . . . . . . . . 5407 1 392 . 1 1 62 62 VAL C C 13 170.988 0.05 . . . . . . . . . . 5407 1 393 . 1 1 62 62 VAL CA C 13 56.225 0.05 . . . . . . . . . . 5407 1 394 . 1 1 62 62 VAL CB C 13 32.927 0.05 . . . . . . . . . . 5407 1 395 . 1 1 62 62 VAL CG1 C 13 20.169 0.05 . . . . . . . . . . 5407 1 396 . 1 1 62 62 VAL CG2 C 13 17.950 0.05 . . . . . . . . . . 5407 1 397 . 1 1 63 63 GLY H H 1 7.271 0.05 . . . . . . . . . . 5407 1 398 . 1 1 63 63 GLY HA2 H 1 5.194 0.05 . . . . . . . . . . 5407 1 399 . 1 1 63 63 GLY HA3 H 1 3.225 0.05 . . . . . . . . . . 5407 1 400 . 1 1 63 63 GLY N N 15 112.008 0.05 . . . . . . . . . . 5407 1 401 . 1 1 63 63 GLY C C 13 169.381 0.05 . . . . . . . . . . 5407 1 402 . 1 1 63 63 GLY CA C 13 41.248 0.05 . . . . . . . . . . 5407 1 403 . 1 1 64 64 GLY H H 1 7.758 0.05 . . . . . . . . . . 5407 1 404 . 1 1 64 64 GLY HA2 H 1 3.740 0.05 . . . . . . . . . . 5407 1 405 . 1 1 64 64 GLY HA3 H 1 3.603 0.002 . . . . . . . . . . 5407 1 406 . 1 1 64 64 GLY N N 15 105.206 0.05 . . . . . . . . . . 5407 1 407 . 1 1 64 64 GLY C C 13 167.966 0.05 . . . . . . . . . . 5407 1 408 . 1 1 64 64 GLY CA C 13 42.635 0.05 . . . . . . . . . . 5407 1 409 . 1 1 65 65 MET H H 1 8.612 0.05 . . . . . . . . . . 5407 1 410 . 1 1 65 65 MET HA H 1 4.564 0.05 . . . . . . . . . . 5407 1 411 . 1 1 65 65 MET HB2 H 1 1.037 0.05 . . . . . . . . . . 5407 1 412 . 1 1 65 65 MET HB3 H 1 0.839 0.05 . . . . . . . . . . 5407 1 413 . 1 1 65 65 MET HG2 H 1 2.204 0.05 . . . . . . . . . . 5407 1 414 . 1 1 65 65 MET HG3 H 1 2.157 0.05 . . . . . . . . . . 5407 1 415 . 1 1 65 65 MET HE1 H 1 1.937 0.05 . . . . . . . . . . 5407 1 416 . 1 1 65 65 MET HE2 H 1 1.937 0.05 . . . . . . . . . . 5407 1 417 . 1 1 65 65 MET HE3 H 1 1.937 0.05 . . . . . . . . . . 5407 1 418 . 1 1 65 65 MET N N 15 117.838 0.05 . . . . . . . . . . 5407 1 419 . 1 1 65 65 MET C C 13 172.856 0.05 . . . . . . . . . . 5407 1 420 . 1 1 65 65 MET CA C 13 50.956 0.05 . . . . . . . . . . 5407 1 421 . 1 1 65 65 MET CB C 13 31.263 0.05 . . . . . . . . . . 5407 1 422 . 1 1 65 65 MET CG C 13 29.322 0.05 . . . . . . . . . . 5407 1 423 . 1 1 65 65 MET CE C 13 30.986 0.05 . . . . . . . . . . 5407 1 424 . 1 1 66 66 VAL H H 1 8.081 0.05 . . . . . . . . . . 5407 1 425 . 1 1 66 66 VAL HA H 1 4.401 0.05 . . . . . . . . . . 5407 1 426 . 1 1 66 66 VAL HB H 1 1.915 0.05 . . . . . . . . . . 5407 1 427 . 1 1 66 66 VAL HG11 H 1 0.817 0.001 . . . . . . . . . . 5407 1 428 . 1 1 66 66 VAL HG12 H 1 0.817 0.001 . . . . . . . . . . 5407 1 429 . 1 1 66 66 VAL HG13 H 1 0.817 0.001 . . . . . . . . . . 5407 1 430 . 1 1 66 66 VAL HG21 H 1 0.521 0.05 . . . . . . . . . . 5407 1 431 . 1 1 66 66 VAL HG22 H 1 0.521 0.05 . . . . . . . . . . 5407 1 432 . 1 1 66 66 VAL HG23 H 1 0.521 0.05 . . . . . . . . . . 5407 1 433 . 1 1 66 66 VAL N N 15 122.696 0.05 . . . . . . . . . . 5407 1 434 . 1 1 66 66 VAL C C 13 175.097 0.05 . . . . . . . . . . 5407 1 435 . 1 1 66 66 VAL CA C 13 60.663 0.05 . . . . . . . . . . 5407 1 436 . 1 1 66 66 VAL CB C 13 29.599 0.05 . . . . . . . . . . 5407 1 437 . 1 1 66 66 VAL CG1 C 13 18.505 0.05 . . . . . . . . . . 5407 1 438 . 1 1 66 66 VAL CG2 C 13 20.446 0.05 . . . . . . . . . . 5407 1 439 . 1 1 67 67 THR H H 1 9.127 0.05 . . . . . . . . . . 5407 1 440 . 1 1 67 67 THR HA H 1 4.216 0.05 . . . . . . . . . . 5407 1 441 . 1 1 67 67 THR HB H 1 3.952 0.05 . . . . . . . . . . 5407 1 442 . 1 1 67 67 THR HG21 H 1 1.245 0.05 . . . . . . . . . . 5407 1 443 . 1 1 67 67 THR HG22 H 1 1.245 0.05 . . . . . . . . . . 5407 1 444 . 1 1 67 67 THR HG23 H 1 1.245 0.05 . . . . . . . . . . 5407 1 445 . 1 1 67 67 THR N N 15 127.879 0.05 . . . . . . . . . . 5407 1 446 . 1 1 67 67 THR C C 13 172.888 0.05 . . . . . . . . . . 5407 1 447 . 1 1 67 67 THR CA C 13 61.218 0.05 . . . . . . . . . . 5407 1 448 . 1 1 67 67 THR CB C 13 66.488 0.05 . . . . . . . . . . 5407 1 449 . 1 1 67 67 THR CG2 C 13 19.337 0.05 . . . . . . . . . . 5407 1 450 . 1 1 68 68 VAL H H 1 9.393 0.05 . . . . . . . . . . 5407 1 451 . 1 1 68 68 VAL HA H 1 3.758 0.05 . . . . . . . . . . 5407 1 452 . 1 1 68 68 VAL HB H 1 1.925 0.05 . . . . . . . . . . 5407 1 453 . 1 1 68 68 VAL HG11 H 1 0.950 0.001 . . . . . . . . . . 5407 1 454 . 1 1 68 68 VAL HG12 H 1 0.950 0.001 . . . . . . . . . . 5407 1 455 . 1 1 68 68 VAL HG13 H 1 0.950 0.001 . . . . . . . . . . 5407 1 456 . 1 1 68 68 VAL HG21 H 1 0.867 0.05 . . . . . . . . . . 5407 1 457 . 1 1 68 68 VAL HG22 H 1 0.867 0.05 . . . . . . . . . . 5407 1 458 . 1 1 68 68 VAL HG23 H 1 0.867 0.05 . . . . . . . . . . 5407 1 459 . 1 1 68 68 VAL N N 15 133.061 0.05 . . . . . . . . . . 5407 1 460 . 1 1 68 68 VAL C C 13 174.396 0.05 . . . . . . . . . . 5407 1 461 . 1 1 68 68 VAL CA C 13 62.327 0.05 . . . . . . . . . . 5407 1 462 . 1 1 68 68 VAL CB C 13 29.044 0.05 . . . . . . . . . . 5407 1 463 . 1 1 68 68 VAL CG1 C 13 19.614 0.05 . . . . . . . . . . 5407 1 464 . 1 1 68 68 VAL CG2 C 13 18.227 0.05 . . . . . . . . . . 5407 1 465 . 1 1 69 69 GLY H H 1 9.378 0.05 . . . . . . . . . . 5407 1 466 . 1 1 69 69 GLY HA2 H 1 4.073 0.05 . . . . . . . . . . 5407 1 467 . 1 1 69 69 GLY HA3 H 1 3.840 0.05 . . . . . . . . . . 5407 1 468 . 1 1 69 69 GLY N N 15 116.543 0.05 . . . . . . . . . . 5407 1 469 . 1 1 69 69 GLY C C 13 172.264 0.05 . . . . . . . . . . 5407 1 470 . 1 1 69 69 GLY CA C 13 43.190 0.05 . . . . . . . . . . 5407 1 471 . 1 1 70 70 SER H H 1 7.696 0.05 . . . . . . . . . . 5407 1 472 . 1 1 70 70 SER HA H 1 4.337 0.001 . . . . . . . . . . 5407 1 473 . 1 1 70 70 SER HB2 H 1 4.070 0.05 . . . . . . . . . . 5407 1 474 . 1 1 70 70 SER HB3 H 1 3.490 0.05 . . . . . . . . . . 5407 1 475 . 1 1 70 70 SER HG H 1 6.124 0.05 . . . . . . . . . . 5407 1 476 . 1 1 70 70 SER N N 15 112.656 0.05 . . . . . . . . . . 5407 1 477 . 1 1 70 70 SER C C 13 171.497 0.05 . . . . . . . . . . 5407 1 478 . 1 1 70 70 SER CA C 13 56.780 0.05 . . . . . . . . . . 5407 1 479 . 1 1 70 70 SER CB C 13 62.882 0.05 . . . . . . . . . . 5407 1 480 . 1 1 71 71 MET H H 1 8.373 0.05 . . . . . . . . . . 5407 1 481 . 1 1 71 71 MET HA H 1 5.081 0.05 . . . . . . . . . . 5407 1 482 . 1 1 71 71 MET HB2 H 1 2.093 0.05 . . . . . . . . . . 5407 1 483 . 1 1 71 71 MET HB3 H 1 1.966 0.05 . . . . . . . . . . 5407 1 484 . 1 1 71 71 MET HG2 H 1 2.380 0.001 . . . . . . . . . . 5407 1 485 . 1 1 71 71 MET HG3 H 1 2.349 0.001 . . . . . . . . . . 5407 1 486 . 1 1 71 71 MET HE1 H 1 1.761 0.001 . . . . . . . . . . 5407 1 487 . 1 1 71 71 MET HE2 H 1 1.761 0.001 . . . . . . . . . . 5407 1 488 . 1 1 71 71 MET HE3 H 1 1.761 0.001 . . . . . . . . . . 5407 1 489 . 1 1 71 71 MET N N 15 122.696 0.05 . . . . . . . . . . 5407 1 490 . 1 1 71 71 MET C C 13 174.111 0.05 . . . . . . . . . . 5407 1 491 . 1 1 71 71 MET CA C 13 54.284 0.05 . . . . . . . . . . 5407 1 492 . 1 1 71 71 MET CB C 13 30.154 0.05 . . . . . . . . . . 5407 1 493 . 1 1 71 71 MET CG C 13 29.876 0.05 . . . . . . . . . . 5407 1 494 . 1 1 71 71 MET CE C 13 26.548 0.05 . . . . . . . . . . 5407 1 495 . 1 1 72 72 VAL H H 1 9.436 0.05 . . . . . . . . . . 5407 1 496 . 1 1 72 72 VAL HA H 1 4.210 0.05 . . . . . . . . . . 5407 1 497 . 1 1 72 72 VAL HB H 1 1.921 0.05 . . . . . . . . . . 5407 1 498 . 1 1 72 72 VAL HG11 H 1 0.856 0.05 . . . . . . . . . . 5407 1 499 . 1 1 72 72 VAL HG12 H 1 0.856 0.05 . . . . . . . . . . 5407 1 500 . 1 1 72 72 VAL HG13 H 1 0.856 0.05 . . . . . . . . . . 5407 1 501 . 1 1 72 72 VAL HG21 H 1 0.828 0.05 . . . . . . . . . . 5407 1 502 . 1 1 72 72 VAL HG22 H 1 0.828 0.05 . . . . . . . . . . 5407 1 503 . 1 1 72 72 VAL HG23 H 1 0.828 0.05 . . . . . . . . . . 5407 1 504 . 1 1 72 72 VAL N N 15 128.526 0.05 . . . . . . . . . . 5407 1 505 . 1 1 72 72 VAL C C 13 172.516 0.05 . . . . . . . . . . 5407 1 506 . 1 1 72 72 VAL CA C 13 59.831 0.05 . . . . . . . . . . 5407 1 507 . 1 1 72 72 VAL CB C 13 32.095 0.05 . . . . . . . . . . 5407 1 508 . 1 1 72 72 VAL CG1 C 13 18.227 0.05 . . . . . . . . . . 5407 1 509 . 1 1 72 72 VAL CG2 C 13 18.227 0.05 . . . . . . . . . . 5407 1 510 . 1 1 73 73 ARG H H 1 8.750 0.05 . . . . . . . . . . 5407 1 511 . 1 1 73 73 ARG HA H 1 4.750 0.05 . . . . . . . . . . 5407 1 512 . 1 1 73 73 ARG HB2 H 1 1.767 0.05 . . . . . . . . . . 5407 1 513 . 1 1 73 73 ARG HB3 H 1 1.540 0.05 . . . . . . . . . . 5407 1 514 . 1 1 73 73 ARG HG2 H 1 1.453 0.05 . . . . . . . . . . 5407 1 515 . 1 1 73 73 ARG HG3 H 1 1.453 0.05 . . . . . . . . . . 5407 1 516 . 1 1 73 73 ARG HD2 H 1 3.055 0.05 . . . . . . . . . . 5407 1 517 . 1 1 73 73 ARG HD3 H 1 3.055 0.05 . . . . . . . . . . 5407 1 518 . 1 1 73 73 ARG N N 15 126.907 0.05 . . . . . . . . . . 5407 1 519 . 1 1 73 73 ARG C C 13 172.628 0.05 . . . . . . . . . . 5407 1 520 . 1 1 73 73 ARG CA C 13 51.788 0.05 . . . . . . . . . . 5407 1 521 . 1 1 73 73 ARG CB C 13 29.876 0.05 . . . . . . . . . . 5407 1 522 . 1 1 73 73 ARG CG C 13 25.439 0.05 . . . . . . . . . . 5407 1 523 . 1 1 73 73 ARG CD C 13 40.971 0.05 . . . . . . . . . . 5407 1 524 . 1 1 74 74 ASP H H 1 8.441 0.001 . . . . . . . . . . 5407 1 525 . 1 1 74 74 ASP HA H 1 4.837 0.05 . . . . . . . . . . 5407 1 526 . 1 1 74 74 ASP HB2 H 1 2.897 0.05 . . . . . . . . . . 5407 1 527 . 1 1 74 74 ASP HB3 H 1 2.597 0.05 . . . . . . . . . . 5407 1 528 . 1 1 74 74 ASP N N 15 125.935 0.05 . . . . . . . . . . 5407 1 529 . 1 1 74 74 ASP CA C 13 49.014 0.05 . . . . . . . . . . 5407 1 530 . 1 1 74 74 ASP CB C 13 40.416 0.05 . . . . . . . . . . 5407 1 531 . 1 1 75 75 PRO HA H 1 4.300 0.05 . . . . . . . . . . 5407 1 532 . 1 1 75 75 PRO HB2 H 1 2.240 0.05 . . . . . . . . . . 5407 1 533 . 1 1 75 75 PRO HB3 H 1 1.815 0.05 . . . . . . . . . . 5407 1 534 . 1 1 75 75 PRO HG2 H 1 1.943 0.05 . . . . . . . . . . 5407 1 535 . 1 1 75 75 PRO HG3 H 1 1.901 0.05 . . . . . . . . . . 5407 1 536 . 1 1 75 75 PRO HD2 H 1 3.880 0.001 . . . . . . . . . . 5407 1 537 . 1 1 75 75 PRO HD3 H 1 3.845 0.05 . . . . . . . . . . 5407 1 538 . 1 1 75 75 PRO C C 13 174.466 0.05 . . . . . . . . . . 5407 1 539 . 1 1 75 75 PRO CA C 13 61.66 0.05 . . . . . . . . . . 5407 1 540 . 1 1 75 75 PRO CB C 13 29.87 0.05 . . . . . . . . . . 5407 1 541 . 1 1 75 75 PRO CG C 13 24.60 0.05 . . . . . . . . . . 5407 1 542 . 1 1 75 75 PRO CD C 13 48.60 0.05 . . . . . . . . . . 5407 1 543 . 1 1 76 76 ASN H H 1 8.249 0.05 . . . . . . . . . . 5407 1 544 . 1 1 76 76 ASN HA H 1 4.740 0.001 . . . . . . . . . . 5407 1 545 . 1 1 76 76 ASN HB2 H 1 2.867 0.05 . . . . . . . . . . 5407 1 546 . 1 1 76 76 ASN HB3 H 1 2.623 0.05 . . . . . . . . . . 5407 1 547 . 1 1 76 76 ASN HD21 H 1 7.731 0.05 . . . . . . . . . . 5407 1 548 . 1 1 76 76 ASN HD22 H 1 6.886 0.05 . . . . . . . . . . 5407 1 549 . 1 1 76 76 ASN N N 15 113.628 0.05 . . . . . . . . . . 5407 1 550 . 1 1 76 76 ASN ND2 N 15 114.28 0.05 . . . . . . . . . . 5407 1 551 . 1 1 76 76 ASN C C 13 171.596 0.05 . . . . . . . . . . 5407 1 552 . 1 1 76 76 ASN CA C 13 50.956 0.05 . . . . . . . . . . 5407 1 553 . 1 1 76 76 ASN CB C 13 37.642 0.05 . . . . . . . . . . 5407 1 554 . 1 1 77 77 SER H H 1 7.774 0.001 . . . . . . . . . . 5407 1 555 . 1 1 77 77 SER HA H 1 4.551 0.05 . . . . . . . . . . 5407 1 556 . 1 1 77 77 SER HB2 H 1 3.940 0.05 . . . . . . . . . . 5407 1 557 . 1 1 77 77 SER HB3 H 1 3.692 0.05 . . . . . . . . . . 5407 1 558 . 1 1 77 77 SER N N 15 114.599 0.05 . . . . . . . . . . 5407 1 559 . 1 1 77 77 SER C C 13 170.182 0.05 . . . . . . . . . . 5407 1 560 . 1 1 77 77 SER CA C 13 55.671 0.05 . . . . . . . . . . 5407 1 561 . 1 1 77 77 SER CB C 13 62.882 0.05 . . . . . . . . . . 5407 1 562 . 1 1 78 78 LEU H H 1 8.162 0.001 . . . . . . . . . . 5407 1 563 . 1 1 78 78 LEU HA H 1 4.261 0.05 . . . . . . . . . . 5407 1 564 . 1 1 78 78 LEU HB2 H 1 1.410 0.05 . . . . . . . . . . 5407 1 565 . 1 1 78 78 LEU HB3 H 1 1.300 0.05 . . . . . . . . . . 5407 1 566 . 1 1 78 78 LEU HG H 1 1.464 0.001 . . . . . . . . . . 5407 1 567 . 1 1 78 78 LEU HD11 H 1 0.757 0.001 . . . . . . . . . . 5407 1 568 . 1 1 78 78 LEU HD12 H 1 0.757 0.001 . . . . . . . . . . 5407 1 569 . 1 1 78 78 LEU HD13 H 1 0.757 0.001 . . . . . . . . . . 5407 1 570 . 1 1 78 78 LEU HD21 H 1 0.687 0.05 . . . . . . . . . . 5407 1 571 . 1 1 78 78 LEU HD22 H 1 0.687 0.05 . . . . . . . . . . 5407 1 572 . 1 1 78 78 LEU HD23 H 1 0.687 0.05 . . . . . . . . . . 5407 1 573 . 1 1 78 78 LEU N N 15 117.838 0.05 . . . . . . . . . . 5407 1 574 . 1 1 78 78 LEU C C 13 173.515 0.05 . . . . . . . . . . 5407 1 575 . 1 1 78 78 LEU CA C 13 52.342 0.05 . . . . . . . . . . 5407 1 576 . 1 1 78 78 LEU CB C 13 39.029 0.05 . . . . . . . . . . 5407 1 577 . 1 1 78 78 LEU CG C 13 24.329 0.05 . . . . . . . . . . 5407 1 578 . 1 1 78 78 LEU CD1 C 13 23.220 0.05 . . . . . . . . . . 5407 1 579 . 1 1 78 78 LEU CD2 C 13 20.446 0.05 . . . . . . . . . . 5407 1 580 . 1 1 79 79 HIS H H 1 8.157 0.05 . . . . . . . . . . 5407 1 581 . 1 1 79 79 HIS HA H 1 4.744 0.05 . . . . . . . . . . 5407 1 582 . 1 1 79 79 HIS HB2 H 1 3.036 0.001 . . . . . . . . . . 5407 1 583 . 1 1 79 79 HIS HB3 H 1 2.978 0.001 . . . . . . . . . . 5407 1 584 . 1 1 79 79 HIS HD2 H 1 7.077 0.05 . . . . . . . . . . 5407 1 585 . 1 1 79 79 HIS HE1 H 1 8.08 0.05 . . . . . . . . . . 5407 1 586 . 1 1 79 79 HIS N N 15 117.190 0.05 . . . . . . . . . . 5407 1 587 . 1 1 79 79 HIS ND1 N 15 178.30 0.05 . . . . . . . . . . 5407 1 588 . 1 1 79 79 HIS NE2 N 15 187.55 0.05 . . . . . . . . . . 5407 1 589 . 1 1 79 79 HIS C C 13 172.223 0.05 . . . . . . . . . . 5407 1 590 . 1 1 79 79 HIS CA C 13 55.116 0.05 . . . . . . . . . . 5407 1 591 . 1 1 79 79 HIS CB C 13 26.826 0.05 . . . . . . . . . . 5407 1 592 . 1 1 80 80 VAL H H 1 8.776 0.05 . . . . . . . . . . 5407 1 593 . 1 1 80 80 VAL HA H 1 5.033 0.001 . . . . . . . . . . 5407 1 594 . 1 1 80 80 VAL HB H 1 2.064 0.05 . . . . . . . . . . 5407 1 595 . 1 1 80 80 VAL HG11 H 1 0.963 0.05 . . . . . . . . . . 5407 1 596 . 1 1 80 80 VAL HG12 H 1 0.963 0.05 . . . . . . . . . . 5407 1 597 . 1 1 80 80 VAL HG13 H 1 0.963 0.05 . . . . . . . . . . 5407 1 598 . 1 1 80 80 VAL HG21 H 1 0.939 0.05 . . . . . . . . . . 5407 1 599 . 1 1 80 80 VAL HG22 H 1 0.939 0.05 . . . . . . . . . . 5407 1 600 . 1 1 80 80 VAL HG23 H 1 0.939 0.05 . . . . . . . . . . 5407 1 601 . 1 1 80 80 VAL N N 15 123.668 0.05 . . . . . . . . . . 5407 1 602 . 1 1 80 80 VAL C C 13 169.633 0.05 . . . . . . . . . . 5407 1 603 . 1 1 80 80 VAL CA C 13 56.780 0.05 . . . . . . . . . . 5407 1 604 . 1 1 80 80 VAL CB C 13 33.759 0.05 . . . . . . . . . . 5407 1 605 . 1 1 80 80 VAL CG1 C 13 19.060 0.05 . . . . . . . . . . 5407 1 606 . 1 1 80 80 VAL CG2 C 13 19.060 0.05 . . . . . . . . . . 5407 1 607 . 1 1 81 81 GLN H H 1 8.161 0.05 . . . . . . . . . . 5407 1 608 . 1 1 81 81 GLN HA H 1 5.424 0.05 . . . . . . . . . . 5407 1 609 . 1 1 81 81 GLN HB2 H 1 1.881 0.001 . . . . . . . . . . 5407 1 610 . 1 1 81 81 GLN HB3 H 1 1.775 0.05 . . . . . . . . . . 5407 1 611 . 1 1 81 81 GLN HG2 H 1 2.186 0.05 . . . . . . . . . . 5407 1 612 . 1 1 81 81 GLN HG3 H 1 1.938 0.001 . . . . . . . . . . 5407 1 613 . 1 1 81 81 GLN HE21 H 1 7.849 0.05 . . . . . . . . . . 5407 1 614 . 1 1 81 81 GLN HE22 H 1 6.937 0.05 . . . . . . . . . . 5407 1 615 . 1 1 81 81 GLN N N 15 121.401 0.05 . . . . . . . . . . 5407 1 616 . 1 1 81 81 GLN NE2 N 15 113.62 0.05 . . . . . . . . . . 5407 1 617 . 1 1 81 81 GLN C C 13 170.610 0.05 . . . . . . . . . . 5407 1 618 . 1 1 81 81 GLN CA C 13 50.956 0.05 . . . . . . . . . . 5407 1 619 . 1 1 81 81 GLN CB C 13 31.818 0.05 . . . . . . . . . . 5407 1 620 . 1 1 81 81 GLN CG C 13 32.373 0.05 . . . . . . . . . . 5407 1 621 . 1 1 82 82 PHE H H 1 8.597 0.05 . . . . . . . . . . 5407 1 622 . 1 1 82 82 PHE HA H 1 4.980 0.05 . . . . . . . . . . 5407 1 623 . 1 1 82 82 PHE HB2 H 1 3.239 0.05 . . . . . . . . . . 5407 1 624 . 1 1 82 82 PHE HB3 H 1 2.987 0.05 . . . . . . . . . . 5407 1 625 . 1 1 82 82 PHE HD1 H 1 6.835 0.05 . . . . . . . . . . 5407 1 626 . 1 1 82 82 PHE HE1 H 1 6.672 0.05 . . . . . . . . . . 5407 1 627 . 1 1 82 82 PHE HZ H 1 6.490 0.001 . . . . . . . . . . 5407 1 628 . 1 1 82 82 PHE N N 15 118.486 0.05 . . . . . . . . . . 5407 1 629 . 1 1 82 82 PHE C C 13 168.324 0.05 . . . . . . . . . . 5407 1 630 . 1 1 82 82 PHE CA C 13 53.452 0.05 . . . . . . . . . . 5407 1 631 . 1 1 82 82 PHE CB C 13 37.088 0.05 . . . . . . . . . . 5407 1 632 . 1 1 83 83 ALA H H 1 8.740 0.001 . . . . . . . . . . 5407 1 633 . 1 1 83 83 ALA HA H 1 5.473 0.05 . . . . . . . . . . 5407 1 634 . 1 1 83 83 ALA HB1 H 1 1.245 0.001 . . . . . . . . . . 5407 1 635 . 1 1 83 83 ALA HB2 H 1 1.245 0.001 . . . . . . . . . . 5407 1 636 . 1 1 83 83 ALA HB3 H 1 1.245 0.001 . . . . . . . . . . 5407 1 637 . 1 1 83 83 ALA N N 15 118.810 0.05 . . . . . . . . . . 5407 1 638 . 1 1 83 83 ALA C C 13 173.941 0.05 . . . . . . . . . . 5407 1 639 . 1 1 83 83 ALA CA C 13 47.627 0.05 . . . . . . . . . . 5407 1 640 . 1 1 83 83 ALA CB C 13 19.060 0.05 . . . . . . . . . . 5407 1 641 . 1 1 84 84 VAL H H 1 8.821 0.05 . . . . . . . . . . 5407 1 642 . 1 1 84 84 VAL HA H 1 4.982 0.05 . . . . . . . . . . 5407 1 643 . 1 1 84 84 VAL HB H 1 1.510 0.05 . . . . . . . . . . 5407 1 644 . 1 1 84 84 VAL HG11 H 1 0.722 0.05 . . . . . . . . . . 5407 1 645 . 1 1 84 84 VAL HG12 H 1 0.722 0.05 . . . . . . . . . . 5407 1 646 . 1 1 84 84 VAL HG13 H 1 0.722 0.05 . . . . . . . . . . 5407 1 647 . 1 1 84 84 VAL HG21 H 1 0.533 0.05 . . . . . . . . . . 5407 1 648 . 1 1 84 84 VAL HG22 H 1 0.533 0.05 . . . . . . . . . . 5407 1 649 . 1 1 84 84 VAL HG23 H 1 0.533 0.05 . . . . . . . . . . 5407 1 650 . 1 1 84 84 VAL N N 15 118.162 0.05 . . . . . . . . . . 5407 1 651 . 1 1 84 84 VAL C C 13 171.765 0.05 . . . . . . . . . . 5407 1 652 . 1 1 84 84 VAL CA C 13 57.335 0.05 . . . . . . . . . . 5407 1 653 . 1 1 84 84 VAL CB C 13 32.373 0.05 . . . . . . . . . . 5407 1 654 . 1 1 84 84 VAL CG1 C 13 20.169 0.05 . . . . . . . . . . 5407 1 655 . 1 1 84 84 VAL CG2 C 13 18.505 0.05 . . . . . . . . . . 5407 1 656 . 1 1 85 85 HIS H H 1 9.294 0.05 . . . . . . . . . . 5407 1 657 . 1 1 85 85 HIS HA H 1 6.194 0.001 . . . . . . . . . . 5407 1 658 . 1 1 85 85 HIS HB2 H 1 3.498 0.001 . . . . . . . . . . 5407 1 659 . 1 1 85 85 HIS HB3 H 1 3.010 0.002 . . . . . . . . . . 5407 1 660 . 1 1 85 85 HIS HD2 H 1 8.095 0.05 . . . . . . . . . . 5407 1 661 . 1 1 85 85 HIS HE1 H 1 8.740 0.05 . . . . . . . . . . 5407 1 662 . 1 1 85 85 HIS N N 15 120.753 0.05 . . . . . . . . . . 5407 1 663 . 1 1 85 85 HIS ND1 N 15 181.00 0.05 . . . . . . . . . . 5407 1 664 . 1 1 85 85 HIS NE2 N 15 219.15 0.05 . . . . . . . . . . 5407 1 665 . 1 1 85 85 HIS C C 13 171.168 0.05 . . . . . . . . . . 5407 1 666 . 1 1 85 85 HIS CA C 13 51.788 0.05 . . . . . . . . . . 5407 1 667 . 1 1 85 85 HIS CB C 13 31.263 0.05 . . . . . . . . . . 5407 1 668 . 1 1 86 86 ASP H H 1 8.090 0.05 . . . . . . . . . . 5407 1 669 . 1 1 86 86 ASP HA H 1 5.117 0.05 . . . . . . . . . . 5407 1 670 . 1 1 86 86 ASP HB2 H 1 3.481 0.05 . . . . . . . . . . 5407 1 671 . 1 1 86 86 ASP HB3 H 1 2.685 0.001 . . . . . . . . . . 5407 1 672 . 1 1 86 86 ASP N N 15 116.866 0.05 . . . . . . . . . . 5407 1 673 . 1 1 86 86 ASP C C 13 175.343 0.05 . . . . . . . . . . 5407 1 674 . 1 1 86 86 ASP CA C 13 49.569 0.05 . . . . . . . . . . 5407 1 675 . 1 1 86 86 ASP CB C 13 41.803 0.05 . . . . . . . . . . 5407 1 676 . 1 1 87 87 SER H H 1 9.14 0.05 . . . . . . . . . . 5407 1 677 . 1 1 87 87 SER N N 15 114.599 0.05 . . . . . . . . . . 5407 1 678 . 1 1 87 87 SER C C 13 172.326 0.05 . . . . . . . . . . 5407 1 679 . 1 1 87 87 SER CA C 13 58.35 0.05 . . . . . . . . . . 5407 1 680 . 1 1 88 88 LEU H H 1 8.013 0.05 . . . . . . . . . . 5407 1 681 . 1 1 88 88 LEU HA H 1 4.394 0.05 . . . . . . . . . . 5407 1 682 . 1 1 88 88 LEU HB2 H 1 1.778 0.05 . . . . . . . . . . 5407 1 683 . 1 1 88 88 LEU HB3 H 1 1.577 0.007 . . . . . . . . . . 5407 1 684 . 1 1 88 88 LEU HG H 1 1.524 0.001 . . . . . . . . . . 5407 1 685 . 1 1 88 88 LEU HD11 H 1 0.827 0.05 . . . . . . . . . . 5407 1 686 . 1 1 88 88 LEU HD12 H 1 0.827 0.05 . . . . . . . . . . 5407 1 687 . 1 1 88 88 LEU HD13 H 1 0.827 0.05 . . . . . . . . . . 5407 1 688 . 1 1 88 88 LEU HD21 H 1 0.760 0.05 . . . . . . . . . . 5407 1 689 . 1 1 88 88 LEU HD22 H 1 0.760 0.05 . . . . . . . . . . 5407 1 690 . 1 1 88 88 LEU HD23 H 1 0.760 0.05 . . . . . . . . . . 5407 1 691 . 1 1 88 88 LEU N N 15 121.077 0.05 . . . . . . . . . . 5407 1 692 . 1 1 88 88 LEU C C 13 175.037 0.05 . . . . . . . . . . 5407 1 693 . 1 1 88 88 LEU CA C 13 52.620 0.05 . . . . . . . . . . 5407 1 694 . 1 1 88 88 LEU CB C 13 39.307 0.05 . . . . . . . . . . 5407 1 695 . 1 1 88 88 LEU CG C 13 24.607 0.05 . . . . . . . . . . 5407 1 696 . 1 1 88 88 LEU CD1 C 13 22.943 0.05 . . . . . . . . . . 5407 1 697 . 1 1 88 88 LEU CD2 C 13 20.446 0.05 . . . . . . . . . . 5407 1 698 . 1 1 89 89 GLY H H 1 7.808 0.05 . . . . . . . . . . 5407 1 699 . 1 1 89 89 GLY HA2 H 1 4.269 0.05 . . . . . . . . . . 5407 1 700 . 1 1 89 89 GLY HA3 H 1 3.581 0.05 . . . . . . . . . . 5407 1 701 . 1 1 89 89 GLY N N 15 106.178 0.05 . . . . . . . . . . 5407 1 702 . 1 1 89 89 GLY C C 13 172.655 0.05 . . . . . . . . . . 5407 1 703 . 1 1 89 89 GLY CA C 13 42.358 0.05 . . . . . . . . . . 5407 1 704 . 1 1 90 90 GLY H H 1 8.471 0.05 . . . . . . . . . . 5407 1 705 . 1 1 90 90 GLY HA2 H 1 3.998 0.05 . . . . . . . . . . 5407 1 706 . 1 1 90 90 GLY HA3 H 1 3.296 0.002 . . . . . . . . . . 5407 1 707 . 1 1 90 90 GLY N N 15 111.036 0.05 . . . . . . . . . . 5407 1 708 . 1 1 90 90 GLY C C 13 169.906 0.05 . . . . . . . . . . 5407 1 709 . 1 1 90 90 GLY CA C 13 42.912 0.05 . . . . . . . . . . 5407 1 710 . 1 1 91 91 GLU H H 1 7.978 0.05 . . . . . . . . . . 5407 1 711 . 1 1 91 91 GLU HA H 1 5.393 0.05 . . . . . . . . . . 5407 1 712 . 1 1 91 91 GLU HB2 H 1 1.803 0.001 . . . . . . . . . . 5407 1 713 . 1 1 91 91 GLU HB3 H 1 1.803 0.001 . . . . . . . . . . 5407 1 714 . 1 1 91 91 GLU HG2 H 1 1.957 0.05 . . . . . . . . . . 5407 1 715 . 1 1 91 91 GLU HG3 H 1 1.866 0.003 . . . . . . . . . . 5407 1 716 . 1 1 91 91 GLU N N 15 121.077 0.05 . . . . . . . . . . 5407 1 717 . 1 1 91 91 GLU C C 13 172.507 0.05 . . . . . . . . . . 5407 1 718 . 1 1 91 91 GLU CA C 13 53.452 0.05 . . . . . . . . . . 5407 1 719 . 1 1 91 91 GLU CB C 13 31.818 0.05 . . . . . . . . . . 5407 1 720 . 1 1 91 91 GLU CG C 13 36.810 0.05 . . . . . . . . . . 5407 1 721 . 1 1 92 92 ILE H H 1 8.609 0.05 . . . . . . . . . . 5407 1 722 . 1 1 92 92 ILE HA H 1 4.607 0.05 . . . . . . . . . . 5407 1 723 . 1 1 92 92 ILE HB H 1 1.698 0.05 . . . . . . . . . . 5407 1 724 . 1 1 92 92 ILE HG21 H 1 0.671 0.05 . . . . . . . . . . 5407 1 725 . 1 1 92 92 ILE HG22 H 1 0.671 0.05 . . . . . . . . . . 5407 1 726 . 1 1 92 92 ILE HG23 H 1 0.671 0.05 . . . . . . . . . . 5407 1 727 . 1 1 92 92 ILE HG12 H 1 0.923 0.05 . . . . . . . . . . 5407 1 728 . 1 1 92 92 ILE HG13 H 1 0.923 0.05 . . . . . . . . . . 5407 1 729 . 1 1 92 92 ILE HD11 H 1 0.593 0.001 . . . . . . . . . . 5407 1 730 . 1 1 92 92 ILE HD12 H 1 0.593 0.001 . . . . . . . . . . 5407 1 731 . 1 1 92 92 ILE HD13 H 1 0.593 0.001 . . . . . . . . . . 5407 1 732 . 1 1 92 92 ILE N N 15 120.753 0.05 . . . . . . . . . . 5407 1 733 . 1 1 92 92 ILE C C 13 169.994 0.05 . . . . . . . . . . 5407 1 734 . 1 1 92 92 ILE CA C 13 56.225 0.05 . . . . . . . . . . 5407 1 735 . 1 1 92 92 ILE CB C 13 40.416 0.05 . . . . . . . . . . 5407 1 736 . 1 1 92 92 ILE CG2 C 13 14.899 0.05 . . . . . . . . . . 5407 1 737 . 1 1 92 92 ILE CG1 C 13 24.884 0.05 . . . . . . . . . . 5407 1 738 . 1 1 92 92 ILE CD1 C 13 13.235 0.05 . . . . . . . . . . 5407 1 739 . 1 1 93 93 LEU H H 1 8.512 0.05 . . . . . . . . . . 5407 1 740 . 1 1 93 93 LEU HA H 1 4.745 0.05 . . . . . . . . . . 5407 1 741 . 1 1 93 93 LEU HB2 H 1 1.579 0.05 . . . . . . . . . . 5407 1 742 . 1 1 93 93 LEU HB3 H 1 0.946 0.05 . . . . . . . . . . 5407 1 743 . 1 1 93 93 LEU HG H 1 1.531 0.05 . . . . . . . . . . 5407 1 744 . 1 1 93 93 LEU HD11 H 1 0.692 0.05 . . . . . . . . . . 5407 1 745 . 1 1 93 93 LEU HD12 H 1 0.692 0.05 . . . . . . . . . . 5407 1 746 . 1 1 93 93 LEU HD13 H 1 0.692 0.05 . . . . . . . . . . 5407 1 747 . 1 1 93 93 LEU HD21 H 1 0.689 0.05 . . . . . . . . . . 5407 1 748 . 1 1 93 93 LEU HD22 H 1 0.689 0.05 . . . . . . . . . . 5407 1 749 . 1 1 93 93 LEU HD23 H 1 0.689 0.05 . . . . . . . . . . 5407 1 750 . 1 1 93 93 LEU N N 15 123.344 0.05 . . . . . . . . . . 5407 1 751 . 1 1 93 93 LEU C C 13 172.173 0.05 . . . . . . . . . . 5407 1 752 . 1 1 93 93 LEU CA C 13 51.510 0.05 . . . . . . . . . . 5407 1 753 . 1 1 93 93 LEU CB C 13 41.248 0.05 . . . . . . . . . . 5407 1 754 . 1 1 93 93 LEU CG C 13 24.607 0.05 . . . . . . . . . . 5407 1 755 . 1 1 93 93 LEU CD1 C 13 22.388 0.05 . . . . . . . . . . 5407 1 756 . 1 1 93 93 LEU CD2 C 13 20.724 0.05 . . . . . . . . . . 5407 1 757 . 1 1 94 94 VAL H H 1 8.822 0.05 . . . . . . . . . . 5407 1 758 . 1 1 94 94 VAL HA H 1 4.709 0.05 . . . . . . . . . . 5407 1 759 . 1 1 94 94 VAL HB H 1 0.335 0.001 . . . . . . . . . . 5407 1 760 . 1 1 94 94 VAL HG11 H 1 0.435 0.001 . . . . . . . . . . 5407 1 761 . 1 1 94 94 VAL HG12 H 1 0.435 0.001 . . . . . . . . . . 5407 1 762 . 1 1 94 94 VAL HG13 H 1 0.435 0.001 . . . . . . . . . . 5407 1 763 . 1 1 94 94 VAL HG21 H 1 0.383 0.05 . . . . . . . . . . 5407 1 764 . 1 1 94 94 VAL HG22 H 1 0.383 0.05 . . . . . . . . . . 5407 1 765 . 1 1 94 94 VAL HG23 H 1 0.383 0.05 . . . . . . . . . . 5407 1 766 . 1 1 94 94 VAL N N 15 121.725 0.05 . . . . . . . . . . 5407 1 767 . 1 1 94 94 VAL C C 13 171.986 0.05 . . . . . . . . . . 5407 1 768 . 1 1 94 94 VAL CA C 13 57.335 0.05 . . . . . . . . . . 5407 1 769 . 1 1 94 94 VAL CB C 13 31.541 0.05 . . . . . . . . . . 5407 1 770 . 1 1 94 94 VAL CG1 C 13 19.337 0.05 . . . . . . . . . . 5407 1 771 . 1 1 94 94 VAL CG2 C 13 20.446 0.05 . . . . . . . . . . 5407 1 772 . 1 1 95 95 THR H H 1 8.770 0.05 . . . . . . . . . . 5407 1 773 . 1 1 95 95 THR HA H 1 5.149 0.05 . . . . . . . . . . 5407 1 774 . 1 1 95 95 THR HB H 1 4.049 0.05 . . . . . . . . . . 5407 1 775 . 1 1 95 95 THR HG21 H 1 1.023 0.05 . . . . . . . . . . 5407 1 776 . 1 1 95 95 THR HG22 H 1 1.023 0.05 . . . . . . . . . . 5407 1 777 . 1 1 95 95 THR HG23 H 1 1.023 0.05 . . . . . . . . . . 5407 1 778 . 1 1 95 95 THR N N 15 113.304 0.05 . . . . . . . . . . 5407 1 779 . 1 1 95 95 THR C C 13 170.096 0.05 . . . . . . . . . . 5407 1 780 . 1 1 95 95 THR CA C 13 56.503 0.05 . . . . . . . . . . 5407 1 781 . 1 1 95 95 THR CB C 13 68.429 0.05 . . . . . . . . . . 5407 1 782 . 1 1 95 95 THR CG2 C 13 18.782 0.05 . . . . . . . . . . 5407 1 783 . 1 1 96 96 TYR H H 1 8.457 0.05 . . . . . . . . . . 5407 1 784 . 1 1 96 96 TYR HA H 1 4.832 0.05 . . . . . . . . . . 5407 1 785 . 1 1 96 96 TYR HB2 H 1 2.766 0.05 . . . . . . . . . . 5407 1 786 . 1 1 96 96 TYR HB3 H 1 2.530 0.05 . . . . . . . . . . 5407 1 787 . 1 1 96 96 TYR HD1 H 1 6.966 0.05 . . . . . . . . . . 5407 1 788 . 1 1 96 96 TYR HE1 H 1 6.365 0.05 . . . . . . . . . . 5407 1 789 . 1 1 96 96 TYR HH H 1 6.255 0.05 . . . . . . . . . . 5407 1 790 . 1 1 96 96 TYR N N 15 120.429 0.05 . . . . . . . . . . 5407 1 791 . 1 1 96 96 TYR C C 13 170.865 0.05 . . . . . . . . . . 5407 1 792 . 1 1 96 96 TYR CA C 13 54.839 0.05 . . . . . . . . . . 5407 1 793 . 1 1 96 96 TYR CB C 13 40.139 0.05 . . . . . . . . . . 5407 1 794 . 1 1 97 97 ASP H H 1 7.605 0.05 . . . . . . . . . . 5407 1 795 . 1 1 97 97 ASP HA H 1 4.774 0.05 . . . . . . . . . . 5407 1 796 . 1 1 97 97 ASP HB2 H 1 2.538 0.003 . . . . . . . . . . 5407 1 797 . 1 1 97 97 ASP HB3 H 1 2.148 0.05 . . . . . . . . . . 5407 1 798 . 1 1 97 97 ASP N N 15 124.316 0.05 . . . . . . . . . . 5407 1 799 . 1 1 97 97 ASP C C 13 170.453 0.05 . . . . . . . . . . 5407 1 800 . 1 1 97 97 ASP CA C 13 51.233 0.05 . . . . . . . . . . 5407 1 801 . 1 1 97 97 ASP CB C 13 39.307 0.05 . . . . . . . . . . 5407 1 802 . 1 1 98 98 ASP H H 1 6.031 0.05 . . . . . . . . . . 5407 1 803 . 1 1 98 98 ASP HA H 1 4.540 0.001 . . . . . . . . . . 5407 1 804 . 1 1 98 98 ASP HB2 H 1 2.405 0.005 . . . . . . . . . . 5407 1 805 . 1 1 98 98 ASP HB3 H 1 1.880 0.005 . . . . . . . . . . 5407 1 806 . 1 1 98 98 ASP N N 15 117.514 0.05 . . . . . . . . . . 5407 1 807 . 1 1 98 98 ASP C C 13 171.187 0.05 . . . . . . . . . . 5407 1 808 . 1 1 98 98 ASP CA C 13 49.014 0.05 . . . . . . . . . . 5407 1 809 . 1 1 98 98 ASP CB C 13 41.248 0.05 . . . . . . . . . . 5407 1 810 . 1 1 99 99 LEU H H 1 9.028 0.05 . . . . . . . . . . 5407 1 811 . 1 1 99 99 LEU HA H 1 4.092 0.05 . . . . . . . . . . 5407 1 812 . 1 1 99 99 LEU HB2 H 1 1.480 0.05 . . . . . . . . . . 5407 1 813 . 1 1 99 99 LEU HB3 H 1 1.402 0.001 . . . . . . . . . . 5407 1 814 . 1 1 99 99 LEU HG H 1 1.595 0.05 . . . . . . . . . . 5407 1 815 . 1 1 99 99 LEU HD11 H 1 0.803 0.001 . . . . . . . . . . 5407 1 816 . 1 1 99 99 LEU HD12 H 1 0.803 0.001 . . . . . . . . . . 5407 1 817 . 1 1 99 99 LEU HD13 H 1 0.803 0.001 . . . . . . . . . . 5407 1 818 . 1 1 99 99 LEU HD21 H 1 0.759 0.05 . . . . . . . . . . 5407 1 819 . 1 1 99 99 LEU HD22 H 1 0.759 0.05 . . . . . . . . . . 5407 1 820 . 1 1 99 99 LEU HD23 H 1 0.759 0.05 . . . . . . . . . . 5407 1 821 . 1 1 99 99 LEU N N 15 119.781 0.05 . . . . . . . . . . 5407 1 822 . 1 1 99 99 LEU C C 13 175.455 0.05 . . . . . . . . . . 5407 1 823 . 1 1 99 99 LEU CA C 13 52.897 0.05 . . . . . . . . . . 5407 1 824 . 1 1 99 99 LEU CB C 13 39.861 0.05 . . . . . . . . . . 5407 1 825 . 1 1 99 99 LEU CG C 13 24.329 0.05 . . . . . . . . . . 5407 1 826 . 1 1 99 99 LEU CD1 C 13 22.665 0.05 . . . . . . . . . . 5407 1 827 . 1 1 99 99 LEU CD2 C 13 21.556 0.05 . . . . . . . . . . 5407 1 828 . 1 1 100 100 LEU H H 1 8.569 0.05 . . . . . . . . . . 5407 1 829 . 1 1 100 100 LEU HA H 1 4.218 0.001 . . . . . . . . . . 5407 1 830 . 1 1 100 100 LEU HB2 H 1 1.453 0.05 . . . . . . . . . . 5407 1 831 . 1 1 100 100 LEU HB3 H 1 0.787 0.001 . . . . . . . . . . 5407 1 832 . 1 1 100 100 LEU HG H 1 1.552 0.05 . . . . . . . . . . 5407 1 833 . 1 1 100 100 LEU HD11 H 1 0.113 0.001 . . . . . . . . . . 5407 1 834 . 1 1 100 100 LEU HD12 H 1 0.113 0.001 . . . . . . . . . . 5407 1 835 . 1 1 100 100 LEU HD13 H 1 0.113 0.001 . . . . . . . . . . 5407 1 836 . 1 1 100 100 LEU HD21 H 1 0.089 0.002 . . . . . . . . . . 5407 1 837 . 1 1 100 100 LEU HD22 H 1 0.089 0.002 . . . . . . . . . . 5407 1 838 . 1 1 100 100 LEU HD23 H 1 0.089 0.002 . . . . . . . . . . 5407 1 839 . 1 1 100 100 LEU N N 15 126.259 0.05 . . . . . . . . . . 5407 1 840 . 1 1 100 100 LEU CA C 13 50.678 0.05 . . . . . . . . . . 5407 1 841 . 1 1 100 100 LEU CB C 13 38.475 0.05 . . . . . . . . . . 5407 1 842 . 1 1 100 100 LEU CG C 13 24.052 0.05 . . . . . . . . . . 5407 1 843 . 1 1 100 100 LEU CD1 C 13 20.446 0.05 . . . . . . . . . . 5407 1 844 . 1 1 100 100 LEU CD2 C 13 22.388 0.05 . . . . . . . . . . 5407 1 845 . 1 1 101 101 PRO HA H 1 4.446 0.05 . . . . . . . . . . 5407 1 846 . 1 1 101 101 PRO HB2 H 1 2.459 0.05 . . . . . . . . . . 5407 1 847 . 1 1 101 101 PRO HB3 H 1 1.926 0.05 . . . . . . . . . . 5407 1 848 . 1 1 101 101 PRO HG2 H 1 2.133 0.05 . . . . . . . . . . 5407 1 849 . 1 1 101 101 PRO HG3 H 1 1.817 0.001 . . . . . . . . . . 5407 1 850 . 1 1 101 101 PRO HD2 H 1 3.643 0.05 . . . . . . . . . . 5407 1 851 . 1 1 101 101 PRO HD3 H 1 3.188 0.001 . . . . . . . . . . 5407 1 852 . 1 1 101 101 PRO C C 13 174.518 0.05 . . . . . . . . . . 5407 1 853 . 1 1 101 101 PRO CD C 13 47.350 0.05 . . . . . . . . . . 5407 1 854 . 1 1 101 101 PRO CA C 13 60.108 0.05 . . . . . . . . . . 5407 1 855 . 1 1 101 101 PRO CB C 13 29.599 0.05 . . . . . . . . . . 5407 1 856 . 1 1 101 101 PRO CG C 13 25.439 0.05 . . . . . . . . . . 5407 1 857 . 1 1 102 102 ASP H H 1 8.639 0.05 . . . . . . . . . . 5407 1 858 . 1 1 102 102 ASP HA H 1 4.233 0.05 . . . . . . . . . . 5407 1 859 . 1 1 102 102 ASP HB2 H 1 2.719 0.05 . . . . . . . . . . 5407 1 860 . 1 1 102 102 ASP HB3 H 1 2.544 0.05 . . . . . . . . . . 5407 1 861 . 1 1 102 102 ASP N N 15 122.049 0.05 . . . . . . . . . . 5407 1 862 . 1 1 102 102 ASP C C 13 174.523 0.05 . . . . . . . . . . 5407 1 863 . 1 1 102 102 ASP CA C 13 54.561 0.05 . . . . . . . . . . 5407 1 864 . 1 1 102 102 ASP CB C 13 38.197 0.05 . . . . . . . . . . 5407 1 865 . 1 1 103 103 LEU H H 1 7.820 0.001 . . . . . . . . . . 5407 1 866 . 1 1 103 103 LEU HA H 1 4.106 0.05 . . . . . . . . . . 5407 1 867 . 1 1 103 103 LEU HB2 H 1 1.627 0.05 . . . . . . . . . . 5407 1 868 . 1 1 103 103 LEU HB3 H 1 1.471 0.05 . . . . . . . . . . 5407 1 869 . 1 1 103 103 LEU HG H 1 1.410 0.05 . . . . . . . . . . 5407 1 870 . 1 1 103 103 LEU HD11 H 1 0.700 0.05 . . . . . . . . . . 5407 1 871 . 1 1 103 103 LEU HD12 H 1 0.700 0.05 . . . . . . . . . . 5407 1 872 . 1 1 103 103 LEU HD13 H 1 0.700 0.05 . . . . . . . . . . 5407 1 873 . 1 1 103 103 LEU HD21 H 1 0.591 0.05 . . . . . . . . . . 5407 1 874 . 1 1 103 103 LEU HD22 H 1 0.591 0.05 . . . . . . . . . . 5407 1 875 . 1 1 103 103 LEU HD23 H 1 0.591 0.05 . . . . . . . . . . 5407 1 876 . 1 1 103 103 LEU N N 15 114.599 0.05 . . . . . . . . . . 5407 1 877 . 1 1 103 103 LEU C C 13 173.592 0.05 . . . . . . . . . . 5407 1 878 . 1 1 103 103 LEU CA C 13 52.620 0.05 . . . . . . . . . . 5407 1 879 . 1 1 103 103 LEU CB C 13 38.475 0.05 . . . . . . . . . . 5407 1 880 . 1 1 103 103 LEU CG C 13 24.607 0.05 . . . . . . . . . . 5407 1 881 . 1 1 103 103 LEU CD1 C 13 22.388 0.05 . . . . . . . . . . 5407 1 882 . 1 1 103 103 LEU CD2 C 13 20.446 0.05 . . . . . . . . . . 5407 1 883 . 1 1 104 104 PHE H H 1 7.509 0.001 . . . . . . . . . . 5407 1 884 . 1 1 104 104 PHE HA H 1 3.778 0.05 . . . . . . . . . . 5407 1 885 . 1 1 104 104 PHE HB2 H 1 2.940 0.05 . . . . . . . . . . 5407 1 886 . 1 1 104 104 PHE HB3 H 1 2.513 0.05 . . . . . . . . . . 5407 1 887 . 1 1 104 104 PHE HD1 H 1 6.606 0.05 . . . . . . . . . . 5407 1 888 . 1 1 104 104 PHE HE1 H 1 6.419 0.001 . . . . . . . . . . 5407 1 889 . 1 1 104 104 PHE HZ H 1 5.661 0.05 . . . . . . . . . . 5407 1 890 . 1 1 104 104 PHE N N 15 119.134 0.05 . . . . . . . . . . 5407 1 891 . 1 1 104 104 PHE C C 13 172.308 0.05 . . . . . . . . . . 5407 1 892 . 1 1 104 104 PHE CA C 13 57.335 0.05 . . . . . . . . . . 5407 1 893 . 1 1 104 104 PHE CB C 13 37.642 0.05 . . . . . . . . . . 5407 1 894 . 1 1 105 105 ARG H H 1 7.491 0.05 . . . . . . . . . . 5407 1 895 . 1 1 105 105 ARG HA H 1 4.314 0.05 . . . . . . . . . . 5407 1 896 . 1 1 105 105 ARG HB2 H 1 1.540 0.05 . . . . . . . . . . 5407 1 897 . 1 1 105 105 ARG HB3 H 1 1.361 0.001 . . . . . . . . . . 5407 1 898 . 1 1 105 105 ARG HG2 H 1 1.509 0.05 . . . . . . . . . . 5407 1 899 . 1 1 105 105 ARG HG3 H 1 1.369 0.002 . . . . . . . . . . 5407 1 900 . 1 1 105 105 ARG HD2 H 1 3.133 0.05 . . . . . . . . . . 5407 1 901 . 1 1 105 105 ARG HD3 H 1 3.001 0.05 . . . . . . . . . . 5407 1 902 . 1 1 105 105 ARG N N 15 126.583 0.05 . . . . . . . . . . 5407 1 903 . 1 1 105 105 ARG C C 13 171.495 0.05 . . . . . . . . . . 5407 1 904 . 1 1 105 105 ARG CA C 13 51.788 0.05 . . . . . . . . . . 5407 1 905 . 1 1 105 105 ARG CB C 13 31.263 0.05 . . . . . . . . . . 5407 1 906 . 1 1 105 105 ARG CG C 13 24.052 0.05 . . . . . . . . . . 5407 1 907 . 1 1 105 105 ARG CD C 13 40.693 0.05 . . . . . . . . . . 5407 1 908 . 1 1 106 106 GLU H H 1 8.639 0.05 . . . . . . . . . . 5407 1 909 . 1 1 106 106 GLU HA H 1 3.497 0.05 . . . . . . . . . . 5407 1 910 . 1 1 106 106 GLU HB2 H 1 1.903 0.05 . . . . . . . . . . 5407 1 911 . 1 1 106 106 GLU HB3 H 1 1.824 0.05 . . . . . . . . . . 5407 1 912 . 1 1 106 106 GLU HG2 H 1 2.362 0.05 . . . . . . . . . . 5407 1 913 . 1 1 106 106 GLU HG3 H 1 2.119 0.05 . . . . . . . . . . 5407 1 914 . 1 1 106 106 GLU N N 15 120.753 0.05 . . . . . . . . . . 5407 1 915 . 1 1 106 106 GLU C C 13 174.260 0.05 . . . . . . . . . . 5407 1 916 . 1 1 106 106 GLU CA C 13 55.116 0.05 . . . . . . . . . . 5407 1 917 . 1 1 106 106 GLU CB C 13 28.212 0.05 . . . . . . . . . . 5407 1 918 . 1 1 106 106 GLU CG C 13 34.592 0.05 . . . . . . . . . . 5407 1 919 . 1 1 107 107 GLY H H 1 8.878 0.05 . . . . . . . . . . 5407 1 920 . 1 1 107 107 GLY HA2 H 1 4.079 0.05 . . . . . . . . . . 5407 1 921 . 1 1 107 107 GLY HA3 H 1 3.673 0.05 . . . . . . . . . . 5407 1 922 . 1 1 107 107 GLY N N 15 111.036 0.05 . . . . . . . . . . 5407 1 923 . 1 1 107 107 GLY C C 13 170.194 0.05 . . . . . . . . . . 5407 1 924 . 1 1 107 107 GLY CA C 13 42.912 0.05 . . . . . . . . . . 5407 1 925 . 1 1 108 108 GLN H H 1 7.190 0.05 . . . . . . . . . . 5407 1 926 . 1 1 108 108 GLN HA H 1 4.549 0.05 . . . . . . . . . . 5407 1 927 . 1 1 108 108 GLN HB2 H 1 1.987 0.05 . . . . . . . . . . 5407 1 928 . 1 1 108 108 GLN HB3 H 1 1.705 0.05 . . . . . . . . . . 5407 1 929 . 1 1 108 108 GLN HG2 H 1 2.108 0.05 . . . . . . . . . . 5407 1 930 . 1 1 108 108 GLN HG3 H 1 2.108 0.05 . . . . . . . . . . 5407 1 931 . 1 1 108 108 GLN HE21 H 1 7.285 0.05 . . . . . . . . . . 5407 1 932 . 1 1 108 108 GLN HE22 H 1 6.645 0.05 . . . . . . . . . . 5407 1 933 . 1 1 108 108 GLN N N 15 116.219 0.05 . . . . . . . . . . 5407 1 934 . 1 1 108 108 GLN NE2 N 15 110.71 0.05 . . . . . . . . . . 5407 1 935 . 1 1 108 108 GLN C C 13 172.996 0.05 . . . . . . . . . . 5407 1 936 . 1 1 108 108 GLN CA C 13 51.233 0.05 . . . . . . . . . . 5407 1 937 . 1 1 108 108 GLN CB C 13 29.599 0.05 . . . . . . . . . . 5407 1 938 . 1 1 108 108 GLN CG C 13 31.541 0.05 . . . . . . . . . . 5407 1 939 . 1 1 109 109 GLY H H 1 8.694 0.05 . . . . . . . . . . 5407 1 940 . 1 1 109 109 GLY HA2 H 1 4.593 0.05 . . . . . . . . . . 5407 1 941 . 1 1 109 109 GLY HA3 H 1 3.632 0.05 . . . . . . . . . . 5407 1 942 . 1 1 109 109 GLY N N 15 108.445 0.05 . . . . . . . . . . 5407 1 943 . 1 1 109 109 GLY C C 13 171.343 0.05 . . . . . . . . . . 5407 1 944 . 1 1 109 109 GLY CA C 13 43.744 0.05 . . . . . . . . . . 5407 1 945 . 1 1 110 110 ILE H H 1 8.946 0.05 . . . . . . . . . . 5407 1 946 . 1 1 110 110 ILE HA H 1 4.985 0.05 . . . . . . . . . . 5407 1 947 . 1 1 110 110 ILE HB H 1 1.664 0.003 . . . . . . . . . . 5407 1 948 . 1 1 110 110 ILE HG21 H 1 0.590 0.05 . . . . . . . . . . 5407 1 949 . 1 1 110 110 ILE HG22 H 1 0.590 0.05 . . . . . . . . . . 5407 1 950 . 1 1 110 110 ILE HG23 H 1 0.590 0.05 . . . . . . . . . . 5407 1 951 . 1 1 110 110 ILE HG12 H 1 1.312 0.003 . . . . . . . . . . 5407 1 952 . 1 1 110 110 ILE HG13 H 1 0.813 0.001 . . . . . . . . . . 5407 1 953 . 1 1 110 110 ILE HD11 H 1 0.730 0.001 . . . . . . . . . . 5407 1 954 . 1 1 110 110 ILE HD12 H 1 0.730 0.001 . . . . . . . . . . 5407 1 955 . 1 1 110 110 ILE HD13 H 1 0.730 0.001 . . . . . . . . . . 5407 1 956 . 1 1 110 110 ILE N N 15 118.486 0.05 . . . . . . . . . . 5407 1 957 . 1 1 110 110 ILE C C 13 173.402 0.05 . . . . . . . . . . 5407 1 958 . 1 1 110 110 ILE CA C 13 55.948 0.05 . . . . . . . . . . 5407 1 959 . 1 1 110 110 ILE CB C 13 42.080 0.05 . . . . . . . . . . 5407 1 960 . 1 1 110 110 ILE CG2 C 13 18.227 0.05 . . . . . . . . . . 5407 1 961 . 1 1 110 110 ILE CG1 C 13 24.329 0.05 . . . . . . . . . . 5407 1 962 . 1 1 110 110 ILE CD1 C 13 13.790 0.05 . . . . . . . . . . 5407 1 963 . 1 1 111 111 VAL H H 1 8.545 0.05 . . . . . . . . . . 5407 1 964 . 1 1 111 111 VAL HA H 1 4.898 0.05 . . . . . . . . . . 5407 1 965 . 1 1 111 111 VAL HB H 1 1.749 0.05 . . . . . . . . . . 5407 1 966 . 1 1 111 111 VAL HG11 H 1 0.862 0.05 . . . . . . . . . . 5407 1 967 . 1 1 111 111 VAL HG12 H 1 0.862 0.05 . . . . . . . . . . 5407 1 968 . 1 1 111 111 VAL HG13 H 1 0.862 0.05 . . . . . . . . . . 5407 1 969 . 1 1 111 111 VAL HG21 H 1 0.784 0.001 . . . . . . . . . . 5407 1 970 . 1 1 111 111 VAL HG22 H 1 0.784 0.001 . . . . . . . . . . 5407 1 971 . 1 1 111 111 VAL HG23 H 1 0.784 0.001 . . . . . . . . . . 5407 1 972 . 1 1 111 111 VAL N N 15 119.134 0.05 . . . . . . . . . . 5407 1 973 . 1 1 111 111 VAL C C 13 171.667 0.05 . . . . . . . . . . 5407 1 974 . 1 1 111 111 VAL CA C 13 58.999 0.05 . . . . . . . . . . 5407 1 975 . 1 1 111 111 VAL CB C 13 32.373 0.05 . . . . . . . . . . 5407 1 976 . 1 1 111 111 VAL CG1 C 13 19.614 0.05 . . . . . . . . . . 5407 1 977 . 1 1 111 111 VAL CG2 C 13 19.060 0.05 . . . . . . . . . . 5407 1 978 . 1 1 112 112 ALA H H 1 9.276 0.05 . . . . . . . . . . 5407 1 979 . 1 1 112 112 ALA HA H 1 5.302 0.05 . . . . . . . . . . 5407 1 980 . 1 1 112 112 ALA HB1 H 1 1.069 0.05 . . . . . . . . . . 5407 1 981 . 1 1 112 112 ALA HB2 H 1 1.069 0.05 . . . . . . . . . . 5407 1 982 . 1 1 112 112 ALA HB3 H 1 1.069 0.05 . . . . . . . . . . 5407 1 983 . 1 1 112 112 ALA N N 15 128.203 0.05 . . . . . . . . . . 5407 1 984 . 1 1 112 112 ALA C C 13 172.120 0.05 . . . . . . . . . . 5407 1 985 . 1 1 112 112 ALA CA C 13 47.073 0.05 . . . . . . . . . . 5407 1 986 . 1 1 112 112 ALA CB C 13 19.614 0.05 . . . . . . . . . . 5407 1 987 . 1 1 113 113 GLN H H 1 8.499 0.05 . . . . . . . . . . 5407 1 988 . 1 1 113 113 GLN HA H 1 5.432 0.05 . . . . . . . . . . 5407 1 989 . 1 1 113 113 GLN HB2 H 1 1.997 0.05 . . . . . . . . . . 5407 1 990 . 1 1 113 113 GLN HB3 H 1 1.903 0.001 . . . . . . . . . . 5407 1 991 . 1 1 113 113 GLN HG2 H 1 2.181 0.05 . . . . . . . . . . 5407 1 992 . 1 1 113 113 GLN HG3 H 1 2.104 0.05 . . . . . . . . . . 5407 1 993 . 1 1 113 113 GLN HE21 H 1 7.328 0.05 . . . . . . . . . . 5407 1 994 . 1 1 113 113 GLN HE22 H 1 6.798 0.05 . . . . . . . . . . 5407 1 995 . 1 1 113 113 GLN N N 15 119.781 0.05 . . . . . . . . . . 5407 1 996 . 1 1 113 113 GLN NE2 N 15 111.36 0.05 . . . . . . . . . . 5407 1 997 . 1 1 113 113 GLN C C 13 172.660 0.05 . . . . . . . . . . 5407 1 998 . 1 1 113 113 GLN CA C 13 51.233 0.05 . . . . . . . . . . 5407 1 999 . 1 1 113 113 GLN CB C 13 30.154 0.05 . . . . . . . . . . 5407 1 1000 . 1 1 113 113 GLN CG C 13 32.095 0.05 . . . . . . . . . . 5407 1 1001 . 1 1 114 114 GLY H H 1 8.792 0.05 . . . . . . . . . . 5407 1 1002 . 1 1 114 114 GLY HA2 H 1 4.440 0.001 . . . . . . . . . . 5407 1 1003 . 1 1 114 114 GLY HA3 H 1 4.312 0.05 . . . . . . . . . . 5407 1 1004 . 1 1 114 114 GLY N N 15 110.712 0.05 . . . . . . . . . . 5407 1 1005 . 1 1 114 114 GLY C C 13 167.424 0.05 . . . . . . . . . . 5407 1 1006 . 1 1 114 114 GLY CA C 13 44.022 0.05 . . . . . . . . . . 5407 1 1007 . 1 1 115 115 VAL H H 1 7.676 0.05 . . . . . . . . . . 5407 1 1008 . 1 1 115 115 VAL HA H 1 4.549 0.05 . . . . . . . . . . 5407 1 1009 . 1 1 115 115 VAL HB H 1 1.761 0.05 . . . . . . . . . . 5407 1 1010 . 1 1 115 115 VAL HG11 H 1 0.776 0.001 . . . . . . . . . . 5407 1 1011 . 1 1 115 115 VAL HG12 H 1 0.776 0.001 . . . . . . . . . . 5407 1 1012 . 1 1 115 115 VAL HG13 H 1 0.776 0.001 . . . . . . . . . . 5407 1 1013 . 1 1 115 115 VAL HG21 H 1 0.659 0.05 . . . . . . . . . . 5407 1 1014 . 1 1 115 115 VAL HG22 H 1 0.659 0.05 . . . . . . . . . . 5407 1 1015 . 1 1 115 115 VAL HG23 H 1 0.659 0.05 . . . . . . . . . . 5407 1 1016 . 1 1 115 115 VAL N N 15 118.486 0.05 . . . . . . . . . . 5407 1 1017 . 1 1 115 115 VAL C C 13 173.601 0.05 . . . . . . . . . . 5407 1 1018 . 1 1 115 115 VAL CA C 13 57.890 0.05 . . . . . . . . . . 5407 1 1019 . 1 1 115 115 VAL CB C 13 32.095 0.05 . . . . . . . . . . 5407 1 1020 . 1 1 115 115 VAL CG1 C 13 19.060 0.05 . . . . . . . . . . 5407 1 1021 . 1 1 115 115 VAL CG2 C 13 18.505 0.05 . . . . . . . . . . 5407 1 1022 . 1 1 116 116 LEU H H 1 8.357 0.05 . . . . . . . . . . 5407 1 1023 . 1 1 116 116 LEU HA H 1 4.278 0.05 . . . . . . . . . . 5407 1 1024 . 1 1 116 116 LEU HB2 H 1 1.755 0.05 . . . . . . . . . . 5407 1 1025 . 1 1 116 116 LEU HB3 H 1 0.980 0.05 . . . . . . . . . . 5407 1 1026 . 1 1 116 116 LEU HG H 1 1.429 0.001 . . . . . . . . . . 5407 1 1027 . 1 1 116 116 LEU HD11 H 1 0.485 0.002 . . . . . . . . . . 5407 1 1028 . 1 1 116 116 LEU HD12 H 1 0.485 0.002 . . . . . . . . . . 5407 1 1029 . 1 1 116 116 LEU HD13 H 1 0.485 0.002 . . . . . . . . . . 5407 1 1030 . 1 1 116 116 LEU HD21 H 1 0.410 0.05 . . . . . . . . . . 5407 1 1031 . 1 1 116 116 LEU HD22 H 1 0.410 0.05 . . . . . . . . . . 5407 1 1032 . 1 1 116 116 LEU HD23 H 1 0.410 0.05 . . . . . . . . . . 5407 1 1033 . 1 1 116 116 LEU N N 15 129.822 0.05 . . . . . . . . . . 5407 1 1034 . 1 1 116 116 LEU C C 13 173.450 0.05 . . . . . . . . . . 5407 1 1035 . 1 1 116 116 LEU CA C 13 52.342 0.05 . . . . . . . . . . 5407 1 1036 . 1 1 116 116 LEU CB C 13 39.861 0.05 . . . . . . . . . . 5407 1 1037 . 1 1 116 116 LEU CG C 13 24.052 0.05 . . . . . . . . . . 5407 1 1038 . 1 1 116 116 LEU CD1 C 13 20.724 0.05 . . . . . . . . . . 5407 1 1039 . 1 1 116 116 LEU CD2 C 13 22.943 0.05 . . . . . . . . . . 5407 1 1040 . 1 1 117 117 GLY H H 1 8.833 0.05 . . . . . . . . . . 5407 1 1041 . 1 1 117 117 GLY HA2 H 1 4.433 0.05 . . . . . . . . . . 5407 1 1042 . 1 1 117 117 GLY HA3 H 1 3.924 0.001 . . . . . . . . . . 5407 1 1043 . 1 1 117 117 GLY N N 15 114.275 0.05 . . . . . . . . . . 5407 1 1044 . 1 1 117 117 GLY C C 13 173.238 0.05 . . . . . . . . . . 5407 1 1045 . 1 1 117 117 GLY CA C 13 42.358 0.05 . . . . . . . . . . 5407 1 1046 . 1 1 118 118 GLU H H 1 9.012 0.05 . . . . . . . . . . 5407 1 1047 . 1 1 118 118 GLU HA H 1 3.895 0.05 . . . . . . . . . . 5407 1 1048 . 1 1 118 118 GLU HB2 H 1 1.945 0.05 . . . . . . . . . . 5407 1 1049 . 1 1 118 118 GLU HB3 H 1 1.865 0.001 . . . . . . . . . . 5407 1 1050 . 1 1 118 118 GLU HG2 H 1 2.181 0.05 . . . . . . . . . . 5407 1 1051 . 1 1 118 118 GLU HG3 H 1 2.181 0.05 . . . . . . . . . . 5407 1 1052 . 1 1 118 118 GLU N N 15 121.077 0.05 . . . . . . . . . . 5407 1 1053 . 1 1 118 118 GLU C C 13 173.582 0.05 . . . . . . . . . . 5407 1 1054 . 1 1 118 118 GLU CA C 13 56.225 0.05 . . . . . . . . . . 5407 1 1055 . 1 1 118 118 GLU CB C 13 26.826 0.05 . . . . . . . . . . 5407 1 1056 . 1 1 118 118 GLU CG C 13 34.037 0.05 . . . . . . . . . . 5407 1 1057 . 1 1 119 119 ASP H H 1 8.025 0.05 . . . . . . . . . . 5407 1 1058 . 1 1 119 119 ASP HA H 1 4.327 0.05 . . . . . . . . . . 5407 1 1059 . 1 1 119 119 ASP HB2 H 1 2.872 0.05 . . . . . . . . . . 5407 1 1060 . 1 1 119 119 ASP HB3 H 1 2.528 0.05 . . . . . . . . . . 5407 1 1061 . 1 1 119 119 ASP N N 15 115.247 0.05 . . . . . . . . . . 5407 1 1062 . 1 1 119 119 ASP C C 13 174.221 0.05 . . . . . . . . . . 5407 1 1063 . 1 1 119 119 ASP CA C 13 50.401 0.05 . . . . . . . . . . 5407 1 1064 . 1 1 119 119 ASP CB C 13 37.642 0.05 . . . . . . . . . . 5407 1 1065 . 1 1 120 120 GLY H H 1 7.746 0.05 . . . . . . . . . . 5407 1 1066 . 1 1 120 120 GLY HA2 H 1 4.022 0.001 . . . . . . . . . . 5407 1 1067 . 1 1 120 120 GLY HA3 H 1 3.398 0.05 . . . . . . . . . . 5407 1 1068 . 1 1 120 120 GLY N N 15 106.826 0.05 . . . . . . . . . . 5407 1 1069 . 1 1 120 120 GLY C C 13 171.079 0.05 . . . . . . . . . . 5407 1 1070 . 1 1 120 120 GLY CA C 13 43.190 0.05 . . . . . . . . . . 5407 1 1071 . 1 1 121 121 LYS H H 1 7.474 0.05 . . . . . . . . . . 5407 1 1072 . 1 1 121 121 LYS HA H 1 4.576 0.05 . . . . . . . . . . 5407 1 1073 . 1 1 121 121 LYS HB2 H 1 1.635 0.05 . . . . . . . . . . 5407 1 1074 . 1 1 121 121 LYS HB3 H 1 1.245 0.05 . . . . . . . . . . 5407 1 1075 . 1 1 121 121 LYS HG2 H 1 1.064 0.05 . . . . . . . . . . 5407 1 1076 . 1 1 121 121 LYS HG3 H 1 1.064 0.05 . . . . . . . . . . 5407 1 1077 . 1 1 121 121 LYS HD2 H 1 1.377 0.05 . . . . . . . . . . 5407 1 1078 . 1 1 121 121 LYS HD3 H 1 1.289 0.05 . . . . . . . . . . 5407 1 1079 . 1 1 121 121 LYS HE2 H 1 2.738 0.05 . . . . . . . . . . 5407 1 1080 . 1 1 121 121 LYS HE3 H 1 2.683 0.05 . . . . . . . . . . 5407 1 1081 . 1 1 121 121 LYS N N 15 118.162 0.05 . . . . . . . . . . 5407 1 1082 . 1 1 121 121 LYS C C 13 173.326 0.05 . . . . . . . . . . 5407 1 1083 . 1 1 121 121 LYS CA C 13 52.620 0.05 . . . . . . . . . . 5407 1 1084 . 1 1 121 121 LYS CB C 13 30.986 0.05 . . . . . . . . . . 5407 1 1085 . 1 1 121 121 LYS CG C 13 22.943 0.05 . . . . . . . . . . 5407 1 1086 . 1 1 121 121 LYS CD C 13 27.380 0.05 . . . . . . . . . . 5407 1 1087 . 1 1 121 121 LYS CE C 13 39.307 0.05 . . . . . . . . . . 5407 1 1088 . 1 1 122 122 LEU H H 1 8.931 0.05 . . . . . . . . . . 5407 1 1089 . 1 1 122 122 LEU HA H 1 4.417 0.05 . . . . . . . . . . 5407 1 1090 . 1 1 122 122 LEU HB2 H 1 1.891 0.05 . . . . . . . . . . 5407 1 1091 . 1 1 122 122 LEU HB3 H 1 0.856 0.05 . . . . . . . . . . 5407 1 1092 . 1 1 122 122 LEU HG H 1 0.927 0.05 . . . . . . . . . . 5407 1 1093 . 1 1 122 122 LEU HD11 H 1 0.479 0.05 . . . . . . . . . . 5407 1 1094 . 1 1 122 122 LEU HD12 H 1 0.479 0.05 . . . . . . . . . . 5407 1 1095 . 1 1 122 122 LEU HD13 H 1 0.479 0.05 . . . . . . . . . . 5407 1 1096 . 1 1 122 122 LEU HD21 H 1 0.424 0.003 . . . . . . . . . . 5407 1 1097 . 1 1 122 122 LEU HD22 H 1 0.424 0.003 . . . . . . . . . . 5407 1 1098 . 1 1 122 122 LEU HD23 H 1 0.424 0.003 . . . . . . . . . . 5407 1 1099 . 1 1 122 122 LEU N N 15 125.288 0.05 . . . . . . . . . . 5407 1 1100 . 1 1 122 122 LEU C C 13 170.908 0.05 . . . . . . . . . . 5407 1 1101 . 1 1 122 122 LEU CA C 13 51.510 0.05 . . . . . . . . . . 5407 1 1102 . 1 1 122 122 LEU CB C 13 41.803 0.05 . . . . . . . . . . 5407 1 1103 . 1 1 122 122 LEU CG C 13 25.161 0.05 . . . . . . . . . . 5407 1 1104 . 1 1 122 122 LEU CD1 C 13 23.497 0.05 . . . . . . . . . . 5407 1 1105 . 1 1 122 122 LEU CD2 C 13 21.833 0.05 . . . . . . . . . . 5407 1 1106 . 1 1 123 123 ALA H H 1 8.316 0.05 . . . . . . . . . . 5407 1 1107 . 1 1 123 123 ALA HA H 1 4.804 0.05 . . . . . . . . . . 5407 1 1108 . 1 1 123 123 ALA HB1 H 1 1.231 0.05 . . . . . . . . . . 5407 1 1109 . 1 1 123 123 ALA HB2 H 1 1.231 0.05 . . . . . . . . . . 5407 1 1110 . 1 1 123 123 ALA HB3 H 1 1.231 0.05 . . . . . . . . . . 5407 1 1111 . 1 1 123 123 ALA N N 15 131.118 0.05 . . . . . . . . . . 5407 1 1112 . 1 1 123 123 ALA C C 13 174.153 0.05 . . . . . . . . . . 5407 1 1113 . 1 1 123 123 ALA CA C 13 48.182 0.05 . . . . . . . . . . 5407 1 1114 . 1 1 123 123 ALA CB C 13 14.899 0.05 . . . . . . . . . . 5407 1 1115 . 1 1 124 124 ALA H H 1 8.968 0.05 . . . . . . . . . . 5407 1 1116 . 1 1 124 124 ALA HA H 1 4.663 0.001 . . . . . . . . . . 5407 1 1117 . 1 1 124 124 ALA HB1 H 1 1.232 0.05 . . . . . . . . . . 5407 1 1118 . 1 1 124 124 ALA HB2 H 1 1.232 0.05 . . . . . . . . . . 5407 1 1119 . 1 1 124 124 ALA HB3 H 1 1.232 0.05 . . . . . . . . . . 5407 1 1120 . 1 1 124 124 ALA N N 15 128.203 0.05 . . . . . . . . . . 5407 1 1121 . 1 1 124 124 ALA C C 13 174.872 0.05 . . . . . . . . . . 5407 1 1122 . 1 1 124 124 ALA CA C 13 50.401 0.05 . . . . . . . . . . 5407 1 1123 . 1 1 124 124 ALA CB C 13 17.118 0.05 . . . . . . . . . . 5407 1 1124 . 1 1 125 125 THR H H 1 9.649 0.05 . . . . . . . . . . 5407 1 1125 . 1 1 125 125 THR HA H 1 4.496 0.05 . . . . . . . . . . 5407 1 1126 . 1 1 125 125 THR HB H 1 4.311 0.05 . . . . . . . . . . 5407 1 1127 . 1 1 125 125 THR HG21 H 1 1.189 0.05 . . . . . . . . . . 5407 1 1128 . 1 1 125 125 THR HG22 H 1 1.189 0.05 . . . . . . . . . . 5407 1 1129 . 1 1 125 125 THR HG23 H 1 1.189 0.05 . . . . . . . . . . 5407 1 1130 . 1 1 125 125 THR HG1 H 1 6.461 0.001 . . . . . . . . . . 5407 1 1131 . 1 1 125 125 THR N N 15 111.036 0.05 . . . . . . . . . . 5407 1 1132 . 1 1 125 125 THR C C 13 172.262 0.05 . . . . . . . . . . 5407 1 1133 . 1 1 125 125 THR CA C 13 59.831 0.05 . . . . . . . . . . 5407 1 1134 . 1 1 125 125 THR CB C 13 67.042 0.05 . . . . . . . . . . 5407 1 1135 . 1 1 125 125 THR CG2 C 13 19.892 0.05 . . . . . . . . . . 5407 1 1136 . 1 1 126 126 GLU H H 1 7.733 0.05 . . . . . . . . . . 5407 1 1137 . 1 1 126 126 GLU HA H 1 4.772 0.001 . . . . . . . . . . 5407 1 1138 . 1 1 126 126 GLU HB2 H 1 1.986 0.05 . . . . . . . . . . 5407 1 1139 . 1 1 126 126 GLU HB3 H 1 1.903 0.001 . . . . . . . . . . 5407 1 1140 . 1 1 126 126 GLU HG2 H 1 2.177 0.05 . . . . . . . . . . 5407 1 1141 . 1 1 126 126 GLU HG3 H 1 2.009 0.05 . . . . . . . . . . 5407 1 1142 . 1 1 126 126 GLU N N 15 120.753 0.05 . . . . . . . . . . 5407 1 1143 . 1 1 126 126 GLU C C 13 171.546 0.05 . . . . . . . . . . 5407 1 1144 . 1 1 126 126 GLU CA C 13 54.284 0.05 . . . . . . . . . . 5407 1 1145 . 1 1 126 126 GLU CB C 13 31.818 0.05 . . . . . . . . . . 5407 1 1146 . 1 1 126 126 GLU CG C 13 34.592 0.05 . . . . . . . . . . 5407 1 1147 . 1 1 127 127 VAL H H 1 8.046 0.002 . . . . . . . . . . 5407 1 1148 . 1 1 127 127 VAL HA H 1 4.347 0.05 . . . . . . . . . . 5407 1 1149 . 1 1 127 127 VAL HB H 1 1.245 0.001 . . . . . . . . . . 5407 1 1150 . 1 1 127 127 VAL HG11 H 1 0.549 0.05 . . . . . . . . . . 5407 1 1151 . 1 1 127 127 VAL HG12 H 1 0.549 0.05 . . . . . . . . . . 5407 1 1152 . 1 1 127 127 VAL HG13 H 1 0.549 0.05 . . . . . . . . . . 5407 1 1153 . 1 1 127 127 VAL HG21 H 1 0.060 0.001 . . . . . . . . . . 5407 1 1154 . 1 1 127 127 VAL HG22 H 1 0.060 0.001 . . . . . . . . . . 5407 1 1155 . 1 1 127 127 VAL HG23 H 1 0.060 0.001 . . . . . . . . . . 5407 1 1156 . 1 1 127 127 VAL N N 15 122.373 0.05 . . . . . . . . . . 5407 1 1157 . 1 1 127 127 VAL C C 13 170.308 0.05 . . . . . . . . . . 5407 1 1158 . 1 1 127 127 VAL CA C 13 59.276 0.05 . . . . . . . . . . 5407 1 1159 . 1 1 127 127 VAL CB C 13 32.650 0.05 . . . . . . . . . . 5407 1 1160 . 1 1 127 127 VAL CG1 C 13 19.060 0.05 . . . . . . . . . . 5407 1 1161 . 1 1 127 127 VAL CG2 C 13 17.673 0.05 . . . . . . . . . . 5407 1 1162 . 1 1 128 128 LEU H H 1 8.898 0.05 . . . . . . . . . . 5407 1 1163 . 1 1 128 128 LEU HA H 1 4.636 0.05 . . . . . . . . . . 5407 1 1164 . 1 1 128 128 LEU HB2 H 1 1.542 0.05 . . . . . . . . . . 5407 1 1165 . 1 1 128 128 LEU HB3 H 1 1.453 0.05 . . . . . . . . . . 5407 1 1166 . 1 1 128 128 LEU HG H 1 1.399 0.05 . . . . . . . . . . 5407 1 1167 . 1 1 128 128 LEU HD11 H 1 0.797 0.001 . . . . . . . . . . 5407 1 1168 . 1 1 128 128 LEU HD12 H 1 0.797 0.001 . . . . . . . . . . 5407 1 1169 . 1 1 128 128 LEU HD13 H 1 0.797 0.001 . . . . . . . . . . 5407 1 1170 . 1 1 128 128 LEU HD21 H 1 0.729 0.05 . . . . . . . . . . 5407 1 1171 . 1 1 128 128 LEU HD22 H 1 0.729 0.05 . . . . . . . . . . 5407 1 1172 . 1 1 128 128 LEU HD23 H 1 0.729 0.05 . . . . . . . . . . 5407 1 1173 . 1 1 128 128 LEU N N 15 125.288 0.05 . . . . . . . . . . 5407 1 1174 . 1 1 128 128 LEU C C 13 172.998 0.05 . . . . . . . . . . 5407 1 1175 . 1 1 128 128 LEU CA C 13 50.956 0.05 . . . . . . . . . . 5407 1 1176 . 1 1 128 128 LEU CB C 13 42.080 0.05 . . . . . . . . . . 5407 1 1177 . 1 1 128 128 LEU CG C 13 24.607 0.05 . . . . . . . . . . 5407 1 1178 . 1 1 128 128 LEU CD1 C 13 21.278 0.05 . . . . . . . . . . 5407 1 1179 . 1 1 128 128 LEU CD2 C 13 22.665 0.05 . . . . . . . . . . 5407 1 1180 . 1 1 129 129 ALA H H 1 8.570 0.05 . . . . . . . . . . 5407 1 1181 . 1 1 129 129 ALA HA H 1 4.369 0.05 . . . . . . . . . . 5407 1 1182 . 1 1 129 129 ALA HB1 H 1 1.053 0.001 . . . . . . . . . . 5407 1 1183 . 1 1 129 129 ALA HB2 H 1 1.053 0.001 . . . . . . . . . . 5407 1 1184 . 1 1 129 129 ALA HB3 H 1 1.053 0.001 . . . . . . . . . . 5407 1 1185 . 1 1 129 129 ALA N N 15 123.992 0.05 . . . . . . . . . . 5407 1 1186 . 1 1 129 129 ALA C C 13 174.443 0.05 . . . . . . . . . . 5407 1 1187 . 1 1 129 129 ALA CA C 13 49.291 0.05 . . . . . . . . . . 5407 1 1188 . 1 1 129 129 ALA CB C 13 16.841 0.05 . . . . . . . . . . 5407 1 1189 . 1 1 130 130 LYS H H 1 7.818 0.05 . . . . . . . . . . 5407 1 1190 . 1 1 130 130 LYS HA H 1 4.273 0.05 . . . . . . . . . . 5407 1 1191 . 1 1 130 130 LYS HB2 H 1 1.621 0.05 . . . . . . . . . . 5407 1 1192 . 1 1 130 130 LYS HB3 H 1 1.317 0.05 . . . . . . . . . . 5407 1 1193 . 1 1 130 130 LYS HG2 H 1 1.191 0.001 . . . . . . . . . . 5407 1 1194 . 1 1 130 130 LYS HG3 H 1 1.191 0.001 . . . . . . . . . . 5407 1 1195 . 1 1 130 130 LYS HD2 H 1 1.469 0.05 . . . . . . . . . . 5407 1 1196 . 1 1 130 130 LYS HD3 H 1 1.469 0.05 . . . . . . . . . . 5407 1 1197 . 1 1 130 130 LYS HE2 H 1 2.758 0.05 . . . . . . . . . . 5407 1 1198 . 1 1 130 130 LYS HE3 H 1 2.758 0.05 . . . . . . . . . . 5407 1 1199 . 1 1 130 130 LYS N N 15 122.696 0.05 . . . . . . . . . . 5407 1 1200 . 1 1 130 130 LYS C C 13 172.311 0.05 . . . . . . . . . . 5407 1 1201 . 1 1 130 130 LYS CA C 13 52.620 0.05 . . . . . . . . . . 5407 1 1202 . 1 1 130 130 LYS CB C 13 31.263 0.05 . . . . . . . . . . 5407 1 1203 . 1 1 130 130 LYS CG C 13 21.833 0.05 . . . . . . . . . . 5407 1 1204 . 1 1 130 130 LYS CD C 13 26.548 0.05 . . . . . . . . . . 5407 1 1205 . 1 1 130 130 LYS CE C 13 39.861 0.05 . . . . . . . . . . 5407 1 1206 . 1 1 131 131 HIS H H 1 8.393 0.05 . . . . . . . . . . 5407 1 1207 . 1 1 131 131 HIS HA H 1 4.579 0.05 . . . . . . . . . . 5407 1 1208 . 1 1 131 131 HIS HB2 H 1 3.056 0.05 . . . . . . . . . . 5407 1 1209 . 1 1 131 131 HIS HB3 H 1 2.911 0.05 . . . . . . . . . . 5407 1 1210 . 1 1 131 131 HIS HD2 H 1 8.159 0.05 . . . . . . . . . . 5407 1 1211 . 1 1 131 131 HIS HE1 H 1 6.92 0.05 . . . . . . . . . . 5407 1 1212 . 1 1 131 131 HIS N N 15 121.725 0.05 . . . . . . . . . . 5407 1 1213 . 1 1 131 131 HIS ND1 N 15 175.97 0.05 . . . . . . . . . . 5407 1 1214 . 1 1 131 131 HIS NE2 N 15 221.75 0.05 . . . . . . . . . . 5407 1 1215 . 1 1 131 131 HIS C C 13 173.277 0.05 . . . . . . . . . . 5407 1 1216 . 1 1 131 131 HIS CA C 13 53.452 0.05 . . . . . . . . . . 5407 1 1217 . 1 1 131 131 HIS CB C 13 28.490 0.05 . . . . . . . . . . 5407 1 1218 . 1 1 132 132 ASP H H 1 8.253 0.05 . . . . . . . . . . 5407 1 1219 . 1 1 132 132 ASP HA H 1 4.411 0.05 . . . . . . . . . . 5407 1 1220 . 1 1 132 132 ASP HB2 H 1 2.471 0.004 . . . . . . . . . . 5407 1 1221 . 1 1 132 132 ASP HB3 H 1 2.471 0.004 . . . . . . . . . . 5407 1 1222 . 1 1 132 132 ASP N N 15 120.105 0.05 . . . . . . . . . . 5407 1 1223 . 1 1 132 132 ASP C C 13 172.184 0.05 . . . . . . . . . . 5407 1 1224 . 1 1 132 132 ASP CA C 13 51.510 0.05 . . . . . . . . . . 5407 1 1225 . 1 1 132 132 ASP CB C 13 38.475 0.05 . . . . . . . . . . 5407 1 1226 . 1 1 133 133 GLU H H 1 7.941 0.05 . . . . . . . . . . 5407 1 1227 . 1 1 133 133 GLU HA H 1 4.075 0.05 . . . . . . . . . . 5407 1 1228 . 1 1 133 133 GLU HB2 H 1 1.691 0.05 . . . . . . . . . . 5407 1 1229 . 1 1 133 133 GLU HB3 H 1 1.594 0.05 . . . . . . . . . . 5407 1 1230 . 1 1 133 133 GLU HG2 H 1 1.982 0.05 . . . . . . . . . . 5407 1 1231 . 1 1 133 133 GLU HG3 H 1 1.982 0.05 . . . . . . . . . . 5407 1 1232 . 1 1 133 133 GLU N N 15 118.810 0.05 . . . . . . . . . . 5407 1 1233 . 1 1 133 133 GLU C C 13 171.469 0.05 . . . . . . . . . . 5407 1 1234 . 1 1 133 133 GLU CA C 13 53.729 0.05 . . . . . . . . . . 5407 1 1235 . 1 1 133 133 GLU CB C 13 28.490 0.05 . . . . . . . . . . 5407 1 1236 . 1 1 133 133 GLU CG C 13 33.482 0.05 . . . . . . . . . . 5407 1 1237 . 1 1 134 134 ASN H H 1 8.162 0.05 . . . . . . . . . . 5407 1 1238 . 1 1 134 134 ASN HA H 1 4.580 0.05 . . . . . . . . . . 5407 1 1239 . 1 1 134 134 ASN HB2 H 1 2.583 0.05 . . . . . . . . . . 5407 1 1240 . 1 1 134 134 ASN HB3 H 1 2.464 0.05 . . . . . . . . . . 5407 1 1241 . 1 1 134 134 ASN HD21 H 1 7.436 0.05 . . . . . . . . . . 5407 1 1242 . 1 1 134 134 ASN HD22 H 1 6.728 0.05 . . . . . . . . . . 5407 1 1243 . 1 1 134 134 ASN N N 15 118.810 0.05 . . . . . . . . . . 5407 1 1244 . 1 1 134 134 ASN ND2 N 15 112.66 0.05 . . . . . . . . . . 5407 1 1245 . 1 1 134 134 ASN C C 13 171.928 0.05 . . . . . . . . . . 5407 1 1246 . 1 1 134 134 ASN CA C 13 50.401 0.05 . . . . . . . . . . 5407 1 1247 . 1 1 134 134 ASN CB C 13 37.088 0.05 . . . . . . . . . . 5407 1 1248 . 1 1 135 135 TYR H H 1 7.497 0.05 . . . . . . . . . . 5407 1 1249 . 1 1 135 135 TYR HA H 1 4.245 0.05 . . . . . . . . . . 5407 1 1250 . 1 1 135 135 TYR HB2 H 1 2.987 0.05 . . . . . . . . . . 5407 1 1251 . 1 1 135 135 TYR HB3 H 1 2.611 0.05 . . . . . . . . . . 5407 1 1252 . 1 1 135 135 TYR HD1 H 1 6.913 0.05 . . . . . . . . . . 5407 1 1253 . 1 1 135 135 TYR HE1 H 1 7.021 0.05 . . . . . . . . . . 5407 1 1254 . 1 1 135 135 TYR N N 15 124.964 0.05 . . . . . . . . . . 5407 1 1255 . 1 1 135 135 TYR CA C 13 57.057 0.05 . . . . . . . . . . 5407 1 1256 . 1 1 135 135 TYR CB C 13 37.365 0.05 . . . . . . . . . . 5407 1 stop_ save_