data_5522 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5522 _Entry.Title ; Letter to Editor: 1H, 15N and 13C resonance assignments of the repeated domain of human beta ig-h3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-09-12 _Entry.Accession_date 2002-09-12 _Entry.Last_release_date 2002-12-23 _Entry.Original_release_date 2002-12-23 _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 Sangho Park . . . 5522 2 Hee-Chul Ahn . . . 5522 3 Jung-Eun Kim . . . 5522 4 In-San Kim . . . 5522 5 Bong-Jin Lee . . . 5522 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5522 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 400 5522 '15N chemical shifts' 131 5522 '1H chemical shifts' 220 5522 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 . . 2002-12-23 2002-09-12 original author . 5522 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5522 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to Editor: Backbone 1H, 15N, and 13C resonance assignments of the repeated domain of human beta ig-h3 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 24 _Citation.Journal_issue 4 _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 367 _Citation.Page_last 368 _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 Sangho Park . . . 5522 1 2 Hee-Chul Ahn . . . 5522 1 3 Jung-Eun Kim . . . 5522 1 4 In-San Kim . . . 5522 1 5 Bong-Jin Lee . . . 5522 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5522 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10906123 _Citation.Full_citation ; Kim JE, Kim SJ, Lee BH, Park RW, Kim KS, Kim IS, Identification of motifs for cell adhesion within the repeated domains of transforming growth factor-beta-induced gene, betaig-h3 J Biol Chem. 2000 Oct 6;275(40):30907-15 ; _Citation.Title 'Identification of motifs for cell adhesion within the repeated domains of transforming growth factor-beta-induced gene, betaig-h3.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 275 _Citation.Journal_issue 40 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0021-9258 _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 30907 _Citation.Page_last 30915 _Citation.Year 2000 _Citation.Details ; betaig-h3 is a transforming growth factor-beta-inducible cell adhesion molecule that has four characteristic homologous repeated domains. We made recombinant betaig-h3 proteins, which were highly active in mediating human corneal epithelial (HCE) cell adhesion and spreading. The 2nd and the 4th repeated domains were sufficient to mediate HCE cell adhesion. A sequence analysis showed that aspartic acid (Asp) and isoleucine (Ile) of the 2nd and the 4th domains are highly conserved in many fasciclin 1 homologous (fas-1) domains. Substitution mutational study identified these two amino acids are essential for cell adhesion. Synthetic peptides containing Asp and Ile, NKDIL and EPDIM derived from the 2nd and the 4th domains, respectively, almost completely blocked cell adhesion mediated by not only wild type betaig-h3 but also each of the 2nd and the 4th domains. These peptides alone were fully active in mediating cell adhesion. In addition, we demonstrated the functional receptor for betaig-h3 is alpha(3)beta(1) integrin. These results, therefore, establish the essential motifs within the 2nd and the 4th domains of betaig-h3, which interact with alpha(3)beta(1) integrin to mediate HCE cell adhesion to betaig-h3 and suggest that other proteins containing Asp-Ile in their fas-1 domains could possibly function as cell adhesion molecules. ; 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 'J E' Kim J. E. . 5522 2 2 'S J' Kim S. J. . 5522 2 3 'B H' Lee B. H. . 5522 2 4 'R W' Park R. W. . 5522 2 5 'K S' Kim K. S. . 5522 2 6 'I S' Kim I. S. . 5522 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_beta_ig-h3_4th_domain _Assembly.Sf_category assembly _Assembly.Sf_framecode system_beta_ig-h3_4th_domain _Assembly.Entry_ID 5522 _Assembly.ID 1 _Assembly.Name '4th fas-1 domain of beta ig-h3' _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 5522 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 '4th fas-1 domain of beta ig-h3' 1 $beta_ig-h3_4th_domain . . . native . . . . . 5522 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID '4th fas-1 domain of beta ig-h3' system 5522 1 'beta ig-h3 4th domain' abbreviation 5522 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_beta_ig-h3_4th_domain _Entity.Sf_category entity _Entity.Sf_framecode beta_ig-h3_4th_domain _Entity.Entry_ID 5522 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '4th fas-1 domain of human beta ig-h3' _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 ; GSMAISLTPPMGTVMDVLKG DNRFSMLVAAIQSAGLTETL NREGVYTVFAPTNEAFRALP PRERSRLLGDAKELANILKY HIGDEILVSGGIGALVRLKS LQGDKLEVSLKNNVVSVNKE PVAEPDIMATNGVVHVITNV LQPPANEHHHHHH ; _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 153 _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 ; The molecule has 6 and 7 extra vector-derived amino acids at the N- and C-terminus respectively. These are excluded from resonance assignments. ; _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 BMRB 11311 . "FAS1 domain" . . . . . 86.93 146 100.00 100.00 4.94e-89 . . . . 5522 1 2 no BMRB 18466 . Wild-type_FAS1-4 . . . . . 86.93 135 100.00 100.00 5.99e-89 . . . . 5522 1 3 no BMRB 18467 . FAS1-4_R555W . . . . . 86.27 135 99.24 99.24 4.14e-87 . . . . 5522 1 4 no PDB 1X3B . "Solution Structure Of The Fas1 Domain Of Human Transforming Growth Factor-Beta Induced Protein Ig-H3" . . . . . 86.93 146 100.00 100.00 4.94e-89 . . . . 5522 1 5 no PDB 2LTB . "Wild-type Fas1-4" . . . . . 86.93 135 100.00 100.00 5.99e-89 . . . . 5522 1 6 no PDB 2LTC . "Fas1-4, R555w" . . . . . 86.27 135 99.24 99.24 4.14e-87 . . . . 5522 1 7 no PDB 2VXP . "The Fourth Fas1 Domain Structure Of Human Bigh3" . . . . . 86.27 132 100.00 100.00 6.33e-88 . . . . 5522 1 8 no GB AAC24944 . "BIGH3 [Homo sapiens]" . . . . . 94.77 212 97.24 97.93 3.01e-94 . . . . 5522 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '4th fas-1 domain of human beta ig-h3' common 5522 1 'beta ig-h3 4th domain' abbreviation 5522 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 . GLY . 5522 1 2 . SER . 5522 1 3 . MET . 5522 1 4 . ALA . 5522 1 5 . ILE . 5522 1 6 . SER . 5522 1 7 . LEU . 5522 1 8 . THR . 5522 1 9 . PRO . 5522 1 10 . PRO . 5522 1 11 . MET . 5522 1 12 . GLY . 5522 1 13 . THR . 5522 1 14 . VAL . 5522 1 15 . MET . 5522 1 16 . ASP . 5522 1 17 . VAL . 5522 1 18 . LEU . 5522 1 19 . LYS . 5522 1 20 . GLY . 5522 1 21 . ASP . 5522 1 22 . ASN . 5522 1 23 . ARG . 5522 1 24 . PHE . 5522 1 25 . SER . 5522 1 26 . MET . 5522 1 27 . LEU . 5522 1 28 . VAL . 5522 1 29 . ALA . 5522 1 30 . ALA . 5522 1 31 . ILE . 5522 1 32 . GLN . 5522 1 33 . SER . 5522 1 34 . ALA . 5522 1 35 . GLY . 5522 1 36 . LEU . 5522 1 37 . THR . 5522 1 38 . GLU . 5522 1 39 . THR . 5522 1 40 . LEU . 5522 1 41 . ASN . 5522 1 42 . ARG . 5522 1 43 . GLU . 5522 1 44 . GLY . 5522 1 45 . VAL . 5522 1 46 . TYR . 5522 1 47 . THR . 5522 1 48 . VAL . 5522 1 49 . PHE . 5522 1 50 . ALA . 5522 1 51 . PRO . 5522 1 52 . THR . 5522 1 53 . ASN . 5522 1 54 . GLU . 5522 1 55 . ALA . 5522 1 56 . PHE . 5522 1 57 . ARG . 5522 1 58 . ALA . 5522 1 59 . LEU . 5522 1 60 . PRO . 5522 1 61 . PRO . 5522 1 62 . ARG . 5522 1 63 . GLU . 5522 1 64 . ARG . 5522 1 65 . SER . 5522 1 66 . ARG . 5522 1 67 . LEU . 5522 1 68 . LEU . 5522 1 69 . GLY . 5522 1 70 . ASP . 5522 1 71 . ALA . 5522 1 72 . LYS . 5522 1 73 . GLU . 5522 1 74 . LEU . 5522 1 75 . ALA . 5522 1 76 . ASN . 5522 1 77 . ILE . 5522 1 78 . LEU . 5522 1 79 . LYS . 5522 1 80 . TYR . 5522 1 81 . HIS . 5522 1 82 . ILE . 5522 1 83 . GLY . 5522 1 84 . ASP . 5522 1 85 . GLU . 5522 1 86 . ILE . 5522 1 87 . LEU . 5522 1 88 . VAL . 5522 1 89 . SER . 5522 1 90 . GLY . 5522 1 91 . GLY . 5522 1 92 . ILE . 5522 1 93 . GLY . 5522 1 94 . ALA . 5522 1 95 . LEU . 5522 1 96 . VAL . 5522 1 97 . ARG . 5522 1 98 . LEU . 5522 1 99 . LYS . 5522 1 100 . SER . 5522 1 101 . LEU . 5522 1 102 . GLN . 5522 1 103 . GLY . 5522 1 104 . ASP . 5522 1 105 . LYS . 5522 1 106 . LEU . 5522 1 107 . GLU . 5522 1 108 . VAL . 5522 1 109 . SER . 5522 1 110 . LEU . 5522 1 111 . LYS . 5522 1 112 . ASN . 5522 1 113 . ASN . 5522 1 114 . VAL . 5522 1 115 . VAL . 5522 1 116 . SER . 5522 1 117 . VAL . 5522 1 118 . ASN . 5522 1 119 . LYS . 5522 1 120 . GLU . 5522 1 121 . PRO . 5522 1 122 . VAL . 5522 1 123 . ALA . 5522 1 124 . GLU . 5522 1 125 . PRO . 5522 1 126 . ASP . 5522 1 127 . ILE . 5522 1 128 . MET . 5522 1 129 . ALA . 5522 1 130 . THR . 5522 1 131 . ASN . 5522 1 132 . GLY . 5522 1 133 . VAL . 5522 1 134 . VAL . 5522 1 135 . HIS . 5522 1 136 . VAL . 5522 1 137 . ILE . 5522 1 138 . THR . 5522 1 139 . ASN . 5522 1 140 . VAL . 5522 1 141 . LEU . 5522 1 142 . GLN . 5522 1 143 . PRO . 5522 1 144 . PRO . 5522 1 145 . ALA . 5522 1 146 . ASN . 5522 1 147 . GLU . 5522 1 148 . HIS . 5522 1 149 . HIS . 5522 1 150 . HIS . 5522 1 151 . HIS . 5522 1 152 . HIS . 5522 1 153 . HIS . 5522 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 5522 1 . SER 2 2 5522 1 . MET 3 3 5522 1 . ALA 4 4 5522 1 . ILE 5 5 5522 1 . SER 6 6 5522 1 . LEU 7 7 5522 1 . THR 8 8 5522 1 . PRO 9 9 5522 1 . PRO 10 10 5522 1 . MET 11 11 5522 1 . GLY 12 12 5522 1 . THR 13 13 5522 1 . VAL 14 14 5522 1 . MET 15 15 5522 1 . ASP 16 16 5522 1 . VAL 17 17 5522 1 . LEU 18 18 5522 1 . LYS 19 19 5522 1 . GLY 20 20 5522 1 . ASP 21 21 5522 1 . ASN 22 22 5522 1 . ARG 23 23 5522 1 . PHE 24 24 5522 1 . SER 25 25 5522 1 . MET 26 26 5522 1 . LEU 27 27 5522 1 . VAL 28 28 5522 1 . ALA 29 29 5522 1 . ALA 30 30 5522 1 . ILE 31 31 5522 1 . GLN 32 32 5522 1 . SER 33 33 5522 1 . ALA 34 34 5522 1 . GLY 35 35 5522 1 . LEU 36 36 5522 1 . THR 37 37 5522 1 . GLU 38 38 5522 1 . THR 39 39 5522 1 . LEU 40 40 5522 1 . ASN 41 41 5522 1 . ARG 42 42 5522 1 . GLU 43 43 5522 1 . GLY 44 44 5522 1 . VAL 45 45 5522 1 . TYR 46 46 5522 1 . THR 47 47 5522 1 . VAL 48 48 5522 1 . PHE 49 49 5522 1 . ALA 50 50 5522 1 . PRO 51 51 5522 1 . THR 52 52 5522 1 . ASN 53 53 5522 1 . GLU 54 54 5522 1 . ALA 55 55 5522 1 . PHE 56 56 5522 1 . ARG 57 57 5522 1 . ALA 58 58 5522 1 . LEU 59 59 5522 1 . PRO 60 60 5522 1 . PRO 61 61 5522 1 . ARG 62 62 5522 1 . GLU 63 63 5522 1 . ARG 64 64 5522 1 . SER 65 65 5522 1 . ARG 66 66 5522 1 . LEU 67 67 5522 1 . LEU 68 68 5522 1 . GLY 69 69 5522 1 . ASP 70 70 5522 1 . ALA 71 71 5522 1 . LYS 72 72 5522 1 . GLU 73 73 5522 1 . LEU 74 74 5522 1 . ALA 75 75 5522 1 . ASN 76 76 5522 1 . ILE 77 77 5522 1 . LEU 78 78 5522 1 . LYS 79 79 5522 1 . TYR 80 80 5522 1 . HIS 81 81 5522 1 . ILE 82 82 5522 1 . GLY 83 83 5522 1 . ASP 84 84 5522 1 . GLU 85 85 5522 1 . ILE 86 86 5522 1 . LEU 87 87 5522 1 . VAL 88 88 5522 1 . SER 89 89 5522 1 . GLY 90 90 5522 1 . GLY 91 91 5522 1 . ILE 92 92 5522 1 . GLY 93 93 5522 1 . ALA 94 94 5522 1 . LEU 95 95 5522 1 . VAL 96 96 5522 1 . ARG 97 97 5522 1 . LEU 98 98 5522 1 . LYS 99 99 5522 1 . SER 100 100 5522 1 . LEU 101 101 5522 1 . GLN 102 102 5522 1 . GLY 103 103 5522 1 . ASP 104 104 5522 1 . LYS 105 105 5522 1 . LEU 106 106 5522 1 . GLU 107 107 5522 1 . VAL 108 108 5522 1 . SER 109 109 5522 1 . LEU 110 110 5522 1 . LYS 111 111 5522 1 . ASN 112 112 5522 1 . ASN 113 113 5522 1 . VAL 114 114 5522 1 . VAL 115 115 5522 1 . SER 116 116 5522 1 . VAL 117 117 5522 1 . ASN 118 118 5522 1 . LYS 119 119 5522 1 . GLU 120 120 5522 1 . PRO 121 121 5522 1 . VAL 122 122 5522 1 . ALA 123 123 5522 1 . GLU 124 124 5522 1 . PRO 125 125 5522 1 . ASP 126 126 5522 1 . ILE 127 127 5522 1 . MET 128 128 5522 1 . ALA 129 129 5522 1 . THR 130 130 5522 1 . ASN 131 131 5522 1 . GLY 132 132 5522 1 . VAL 133 133 5522 1 . VAL 134 134 5522 1 . HIS 135 135 5522 1 . VAL 136 136 5522 1 . ILE 137 137 5522 1 . THR 138 138 5522 1 . ASN 139 139 5522 1 . VAL 140 140 5522 1 . LEU 141 141 5522 1 . GLN 142 142 5522 1 . PRO 143 143 5522 1 . PRO 144 144 5522 1 . ALA 145 145 5522 1 . ASN 146 146 5522 1 . GLU 147 147 5522 1 . HIS 148 148 5522 1 . HIS 149 149 5522 1 . HIS 150 150 5522 1 . HIS 151 151 5522 1 . HIS 152 152 5522 1 . HIS 153 153 5522 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 5522 _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 $beta_ig-h3_4th_domain . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5522 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 5522 _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 $beta_ig-h3_4th_domain . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 5522 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5522 _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 '4th fas-1 domain of human beta ig-h3' '[U-90% 2H; U-15N; U-13C]' . . 1 $beta_ig-h3_4th_domain . . 1.0 . . mM . . . . 5522 1 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 5522 1 3 'sodium azide' . . . . . . . 1 . . mM . . . . 5522 1 4 'deuterium oxide' . . . . . . . 10 . . % . . . . 5522 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5522 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '4th fas-1 domain of human beta ig-h3' [U-15N] . . 1 $beta_ig-h3_4th_domain . . 1.0 . . mM . . . . 5522 2 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 5522 2 3 'deuterium oxide' . . . . . . . 10 . . % . . . . 5522 2 4 'sodium azide' . . . . . . . 1.0 . . mM . . . . 5522 2 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5522 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 0.1 n/a 5522 1 temperature 298 0.05 K 5522 1 stop_ save_ ############################ # Computer software used # ############################ save_XwinNMR _Software.Sf_category software _Software.Sf_framecode XwinNMR _Software.Entry_ID 5522 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . 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 5522 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5522 _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 DRX . 600 . . . 5522 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 5522 _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 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5522 1 2 HN(CO)CA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5522 1 3 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5522 1 4 HN(CO)CACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5522 1 5 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5522 1 6 HN(CA)CO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5522 1 7 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5522 1 8 '1H-1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5522 1 9 '1H-1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5522 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 5522 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5522 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HN(CO)CA _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 5522 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5522 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HN(CO)CACB _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 5522 _NMR_spec_expt.ID 5 _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_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5522 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HN(CA)CO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5522 _NMR_spec_expt.ID 7 _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_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5522 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '1H-1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5522 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '1H-1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # 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 5522 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5522 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5522 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5522 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5522 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5522 1 . . 2 $sample_2 . 5522 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 7 7 LEU H H 1 8.38 0.02 . 1 . . . . . . . . 5522 1 2 . 1 1 7 7 LEU HA H 1 4.11 0.02 . 1 . . . . . . . . 5522 1 3 . 1 1 7 7 LEU C C 13 177.36 0.1 . 1 . . . . . . . . 5522 1 4 . 1 1 7 7 LEU CA C 13 55.26 0.1 . 1 . . . . . . . . 5522 1 5 . 1 1 7 7 LEU CB C 13 42.28 0.1 . 1 . . . . . . . . 5522 1 6 . 1 1 7 7 LEU N N 15 124.74 0.1 . 1 . . . . . . . . 5522 1 7 . 1 1 8 8 THR H H 1 8.14 0.02 . 1 . . . . . . . . 5522 1 8 . 1 1 8 8 THR HA H 1 4.55 0.02 . 1 . . . . . . . . 5522 1 9 . 1 1 8 8 THR C C 13 172.40 0.1 . 1 . . . . . . . . 5522 1 10 . 1 1 8 8 THR CA C 13 59.80 0.1 . 1 . . . . . . . . 5522 1 11 . 1 1 8 8 THR CB C 13 70.02 0.1 . 1 . . . . . . . . 5522 1 12 . 1 1 8 8 THR N N 15 117.43 0.1 . 1 . . . . . . . . 5522 1 13 . 1 1 10 10 PRO C C 13 176.77 0.1 . 1 . . . . . . . . 5522 1 14 . 1 1 10 10 PRO CA C 13 62.73 0.1 . 1 . . . . . . . . 5522 1 15 . 1 1 10 10 PRO CB C 13 32.08 0.1 . 1 . . . . . . . . 5522 1 16 . 1 1 11 11 MET H H 1 8.46 0.02 . 1 . . . . . . . . 5522 1 17 . 1 1 11 11 MET C C 13 176.05 0.1 . 1 . . . . . . . . 5522 1 18 . 1 1 11 11 MET CA C 13 56.02 0.1 . 1 . . . . . . . . 5522 1 19 . 1 1 11 11 MET CB C 13 34.22 0.1 . 1 . . . . . . . . 5522 1 20 . 1 1 11 11 MET N N 15 120.12 0.1 . 1 . . . . . . . . 5522 1 21 . 1 1 12 12 GLY H H 1 8.01 0.02 . 1 . . . . . . . . 5522 1 22 . 1 1 12 12 GLY C C 13 173.87 0.1 . 1 . . . . . . . . 5522 1 23 . 1 1 12 12 GLY CA C 13 44.58 0.1 . 1 . . . . . . . . 5522 1 24 . 1 1 12 12 GLY N N 15 109.11 0.1 . 1 . . . . . . . . 5522 1 25 . 1 1 13 13 THR H H 1 9.31 0.02 . 1 . . . . . . . . 5522 1 26 . 1 1 13 13 THR HA H 1 4.31 0.02 . 1 . . . . . . . . 5522 1 27 . 1 1 13 13 THR C C 13 176.41 0.1 . 1 . . . . . . . . 5522 1 28 . 1 1 13 13 THR CA C 13 62.06 0.1 . 1 . . . . . . . . 5522 1 29 . 1 1 13 13 THR CB C 13 73.34 0.1 . 1 . . . . . . . . 5522 1 30 . 1 1 13 13 THR N N 15 111.96 0.1 . 1 . . . . . . . . 5522 1 31 . 1 1 14 14 VAL H H 1 9.88 0.02 . 1 . . . . . . . . 5522 1 32 . 1 1 14 14 VAL C C 13 177.18 0.1 . 1 . . . . . . . . 5522 1 33 . 1 1 14 14 VAL CA C 13 67.06 0.1 . 1 . . . . . . . . 5522 1 34 . 1 1 14 14 VAL CB C 13 31.48 0.1 . 1 . . . . . . . . 5522 1 35 . 1 1 14 14 VAL N N 15 118.00 0.1 . 1 . . . . . . . . 5522 1 36 . 1 1 15 15 MET H H 1 6.95 0.02 . 1 . . . . . . . . 5522 1 37 . 1 1 15 15 MET HA H 1 4.30 0.02 . 1 . . . . . . . . 5522 1 38 . 1 1 15 15 MET C C 13 178.25 0.1 . 1 . . . . . . . . 5522 1 39 . 1 1 15 15 MET CA C 13 56.09 0.1 . 1 . . . . . . . . 5522 1 40 . 1 1 15 15 MET CB C 13 30.66 0.1 . 1 . . . . . . . . 5522 1 41 . 1 1 15 15 MET N N 15 113.97 0.1 . 1 . . . . . . . . 5522 1 42 . 1 1 16 16 ASP H H 1 7.41 0.02 . 1 . . . . . . . . 5522 1 43 . 1 1 16 16 ASP C C 13 179.80 0.1 . 1 . . . . . . . . 5522 1 44 . 1 1 16 16 ASP CA C 13 58.17 0.1 . 1 . . . . . . . . 5522 1 45 . 1 1 16 16 ASP CB C 13 40.47 0.1 . 1 . . . . . . . . 5522 1 46 . 1 1 16 16 ASP N N 15 120.12 0.1 . 1 . . . . . . . . 5522 1 47 . 1 1 17 17 VAL H H 1 8.12 0.02 . 1 . . . . . . . . 5522 1 48 . 1 1 17 17 VAL C C 13 179.15 0.1 . 1 . . . . . . . . 5522 1 49 . 1 1 17 17 VAL CA C 13 66.05 0.1 . 1 . . . . . . . . 5522 1 50 . 1 1 17 17 VAL CB C 13 31.39 0.1 . 1 . . . . . . . . 5522 1 51 . 1 1 17 17 VAL N N 15 121.10 0.1 . 1 . . . . . . . . 5522 1 52 . 1 1 18 18 LEU H H 1 7.83 0.02 . 1 . . . . . . . . 5522 1 53 . 1 1 18 18 LEU C C 13 179.23 0.1 . 1 . . . . . . . . 5522 1 54 . 1 1 18 18 LEU CA C 13 57.34 0.1 . 1 . . . . . . . . 5522 1 55 . 1 1 18 18 LEU CB C 13 41.71 0.1 . 1 . . . . . . . . 5522 1 56 . 1 1 18 18 LEU N N 15 116.90 0.1 . 1 . . . . . . . . 5522 1 57 . 1 1 19 19 LYS H H 1 8.36 0.02 . 1 . . . . . . . . 5522 1 58 . 1 1 19 19 LYS C C 13 178.16 0.1 . 1 . . . . . . . . 5522 1 59 . 1 1 19 19 LYS CA C 13 59.11 0.1 . 1 . . . . . . . . 5522 1 60 . 1 1 19 19 LYS CB C 13 32.55 0.1 . 1 . . . . . . . . 5522 1 61 . 1 1 19 19 LYS N N 15 114.59 0.1 . 1 . . . . . . . . 5522 1 62 . 1 1 20 20 GLY H H 1 7.58 0.02 . 1 . . . . . . . . 5522 1 63 . 1 1 20 20 GLY C C 13 172.63 0.1 . 1 . . . . . . . . 5522 1 64 . 1 1 20 20 GLY CA C 13 45.54 0.1 . 1 . . . . . . . . 5522 1 65 . 1 1 20 20 GLY N N 15 104.49 0.1 . 1 . . . . . . . . 5522 1 66 . 1 1 21 21 ASP H H 1 7.04 0.02 . 1 . . . . . . . . 5522 1 67 . 1 1 21 21 ASP HA H 1 4.97 0.02 . 1 . . . . . . . . 5522 1 68 . 1 1 21 21 ASP C C 13 176.56 0.1 . 1 . . . . . . . . 5522 1 69 . 1 1 21 21 ASP CA C 13 52.68 0.1 . 1 . . . . . . . . 5522 1 70 . 1 1 21 21 ASP CB C 13 44.04 0.1 . 1 . . . . . . . . 5522 1 71 . 1 1 21 21 ASP N N 15 119.89 0.1 . 1 . . . . . . . . 5522 1 72 . 1 1 22 22 ASN H H 1 8.98 0.02 . 1 . . . . . . . . 5522 1 73 . 1 1 22 22 ASN HA H 1 4.71 0.02 . 1 . . . . . . . . 5522 1 74 . 1 1 22 22 ASN C C 13 176.87 0.1 . 1 . . . . . . . . 5522 1 75 . 1 1 22 22 ASN CA C 13 55.96 0.1 . 1 . . . . . . . . 5522 1 76 . 1 1 22 22 ASN CB C 13 38.30 0.1 . 1 . . . . . . . . 5522 1 77 . 1 1 22 22 ASN N N 15 125.47 0.1 . 1 . . . . . . . . 5522 1 78 . 1 1 23 23 ARG H H 1 8.59 0.02 . 1 . . . . . . . . 5522 1 79 . 1 1 23 23 ARG HA H 1 4.09 0.02 . 1 . . . . . . . . 5522 1 80 . 1 1 23 23 ARG C C 13 176.36 0.1 . 1 . . . . . . . . 5522 1 81 . 1 1 23 23 ARG CA C 13 58.04 0.1 . 1 . . . . . . . . 5522 1 82 . 1 1 23 23 ARG CB C 13 30.48 0.1 . 1 . . . . . . . . 5522 1 83 . 1 1 23 23 ARG N N 15 118.73 0.1 . 1 . . . . . . . . 5522 1 84 . 1 1 24 24 PHE H H 1 7.60 0.02 . 1 . . . . . . . . 5522 1 85 . 1 1 24 24 PHE C C 13 176.68 0.1 . 1 . . . . . . . . 5522 1 86 . 1 1 24 24 PHE CA C 13 56.28 0.1 . 1 . . . . . . . . 5522 1 87 . 1 1 24 24 PHE CB C 13 38.47 0.1 . 1 . . . . . . . . 5522 1 88 . 1 1 24 24 PHE N N 15 113.15 0.1 . 1 . . . . . . . . 5522 1 89 . 1 1 25 25 SER H H 1 7.51 0.02 . 1 . . . . . . . . 5522 1 90 . 1 1 25 25 SER C C 13 178.67 0.1 . 1 . . . . . . . . 5522 1 91 . 1 1 25 25 SER CA C 13 62.76 0.1 . 1 . . . . . . . . 5522 1 92 . 1 1 25 25 SER CB C 13 61.72 0.1 . 1 . . . . . . . . 5522 1 93 . 1 1 25 25 SER N N 15 116.51 0.1 . 1 . . . . . . . . 5522 1 94 . 1 1 26 26 MET H H 1 9.28 0.02 . 1 . . . . . . . . 5522 1 95 . 1 1 26 26 MET HA H 1 3.91 0.02 . 1 . . . . . . . . 5522 1 96 . 1 1 26 26 MET C C 13 178.25 0.1 . 1 . . . . . . . . 5522 1 97 . 1 1 26 26 MET CA C 13 59.44 0.1 . 1 . . . . . . . . 5522 1 98 . 1 1 26 26 MET CB C 13 31.45 0.1 . 1 . . . . . . . . 5522 1 99 . 1 1 26 26 MET N N 15 124.15 0.1 . 1 . . . . . . . . 5522 1 100 . 1 1 27 27 LEU H H 1 8.62 0.02 . 1 . . . . . . . . 5522 1 101 . 1 1 27 27 LEU HA H 1 3.87 0.02 . 1 . . . . . . . . 5522 1 102 . 1 1 27 27 LEU C C 13 178.29 0.1 . 1 . . . . . . . . 5522 1 103 . 1 1 27 27 LEU CA C 13 58.12 0.1 . 1 . . . . . . . . 5522 1 104 . 1 1 27 27 LEU CB C 13 41.04 0.1 . 1 . . . . . . . . 5522 1 105 . 1 1 27 27 LEU N N 15 123.82 0.1 . 1 . . . . . . . . 5522 1 106 . 1 1 28 28 VAL H H 1 9.05 0.02 . 1 . . . . . . . . 5522 1 107 . 1 1 28 28 VAL C C 13 178.30 0.1 . 1 . . . . . . . . 5522 1 108 . 1 1 28 28 VAL CA C 13 67.75 0.1 . 1 . . . . . . . . 5522 1 109 . 1 1 28 28 VAL CB C 13 31.68 0.1 . 1 . . . . . . . . 5522 1 110 . 1 1 28 28 VAL N N 15 118.71 0.1 . 1 . . . . . . . . 5522 1 111 . 1 1 29 29 ALA H H 1 7.46 0.02 . 1 . . . . . . . . 5522 1 112 . 1 1 29 29 ALA C C 13 180.37 0.1 . 1 . . . . . . . . 5522 1 113 . 1 1 29 29 ALA CA C 13 55.07 0.1 . 1 . . . . . . . . 5522 1 114 . 1 1 29 29 ALA CB C 13 17.69 0.1 . 1 . . . . . . . . 5522 1 115 . 1 1 29 29 ALA N N 15 121.93 0.1 . 1 . . . . . . . . 5522 1 116 . 1 1 30 30 ALA H H 1 8.23 0.02 . 1 . . . . . . . . 5522 1 117 . 1 1 30 30 ALA HA H 1 4.06 0.02 . 1 . . . . . . . . 5522 1 118 . 1 1 30 30 ALA C C 13 178.82 0.1 . 1 . . . . . . . . 5522 1 119 . 1 1 30 30 ALA CA C 13 55.00 0.1 . 1 . . . . . . . . 5522 1 120 . 1 1 30 30 ALA CB C 13 17.91 0.1 . 1 . . . . . . . . 5522 1 121 . 1 1 30 30 ALA N N 15 123.23 0.1 . 1 . . . . . . . . 5522 1 122 . 1 1 31 31 ILE H H 1 8.89 0.02 . 1 . . . . . . . . 5522 1 123 . 1 1 31 31 ILE C C 13 178.02 0.1 . 1 . . . . . . . . 5522 1 124 . 1 1 31 31 ILE CA C 13 65.89 0.1 . 1 . . . . . . . . 5522 1 125 . 1 1 31 31 ILE CB C 13 38.34 0.1 . 1 . . . . . . . . 5522 1 126 . 1 1 31 31 ILE N N 15 120.12 0.1 . 1 . . . . . . . . 5522 1 127 . 1 1 32 32 GLN H H 1 7.84 0.02 . 1 . . . . . . . . 5522 1 128 . 1 1 32 32 GLN HA H 1 4.17 0.02 . 1 . . . . . . . . 5522 1 129 . 1 1 32 32 GLN C C 13 180.34 0.1 . 1 . . . . . . . . 5522 1 130 . 1 1 32 32 GLN CA C 13 58.56 0.1 . 1 . . . . . . . . 5522 1 131 . 1 1 32 32 GLN CB C 13 27.44 0.1 . 1 . . . . . . . . 5522 1 132 . 1 1 32 32 GLN N N 15 118.83 0.1 . 1 . . . . . . . . 5522 1 133 . 1 1 33 33 SER H H 1 8.38 0.02 . 1 . . . . . . . . 5522 1 134 . 1 1 33 33 SER HA H 1 4.07 0.02 . 1 . . . . . . . . 5522 1 135 . 1 1 33 33 SER C C 13 175.74 0.1 . 1 . . . . . . . . 5522 1 136 . 1 1 33 33 SER CA C 13 61.84 0.1 . 1 . . . . . . . . 5522 1 137 . 1 1 33 33 SER CB C 13 63.60 0.1 . 1 . . . . . . . . 5522 1 138 . 1 1 33 33 SER N N 15 118.06 0.1 . 1 . . . . . . . . 5522 1 139 . 1 1 34 34 ALA H H 1 8.26 0.02 . 1 . . . . . . . . 5522 1 140 . 1 1 34 34 ALA HA H 1 4.03 0.02 . 1 . . . . . . . . 5522 1 141 . 1 1 34 34 ALA C C 13 177.02 0.1 . 1 . . . . . . . . 5522 1 142 . 1 1 34 34 ALA CA C 13 52.21 0.1 . 1 . . . . . . . . 5522 1 143 . 1 1 34 34 ALA CB C 13 19.96 0.1 . 1 . . . . . . . . 5522 1 144 . 1 1 34 34 ALA N N 15 119.20 0.1 . 1 . . . . . . . . 5522 1 145 . 1 1 35 35 GLY H H 1 7.77 0.02 . 1 . . . . . . . . 5522 1 146 . 1 1 35 35 GLY C C 13 176.69 0.1 . 1 . . . . . . . . 5522 1 147 . 1 1 35 35 GLY CA C 13 46.50 0.1 . 1 . . . . . . . . 5522 1 148 . 1 1 35 35 GLY N N 15 105.92 0.1 . 1 . . . . . . . . 5522 1 149 . 1 1 36 36 LEU H H 1 8.08 0.02 . 1 . . . . . . . . 5522 1 150 . 1 1 36 36 LEU HA H 1 4.42 0.02 . 1 . . . . . . . . 5522 1 151 . 1 1 36 36 LEU C C 13 175.85 0.1 . 1 . . . . . . . . 5522 1 152 . 1 1 36 36 LEU CA C 13 54.91 0.1 . 1 . . . . . . . . 5522 1 153 . 1 1 36 36 LEU CB C 13 45.03 0.1 . 1 . . . . . . . . 5522 1 154 . 1 1 36 36 LEU N N 15 118.31 0.1 . 1 . . . . . . . . 5522 1 155 . 1 1 37 37 THR H H 1 7.58 0.02 . 1 . . . . . . . . 5522 1 156 . 1 1 37 37 THR HA H 1 4.71 0.02 . 1 . . . . . . . . 5522 1 157 . 1 1 37 37 THR C C 13 175.53 0.1 . 1 . . . . . . . . 5522 1 158 . 1 1 37 37 THR CA C 13 66.72 0.1 . 1 . . . . . . . . 5522 1 159 . 1 1 37 37 THR CB C 13 69.01 0.1 . 1 . . . . . . . . 5522 1 160 . 1 1 37 37 THR N N 15 117.98 0.1 . 1 . . . . . . . . 5522 1 161 . 1 1 38 38 GLU H H 1 8.28 0.02 . 1 . . . . . . . . 5522 1 162 . 1 1 38 38 GLU C C 13 179.50 0.1 . 1 . . . . . . . . 5522 1 163 . 1 1 38 38 GLU CA C 13 59.75 0.1 . 1 . . . . . . . . 5522 1 164 . 1 1 38 38 GLU CB C 13 28.43 0.1 . 1 . . . . . . . . 5522 1 165 . 1 1 38 38 GLU N N 15 117.50 0.1 . 1 . . . . . . . . 5522 1 166 . 1 1 39 39 THR H H 1 7.69 0.02 . 1 . . . . . . . . 5522 1 167 . 1 1 39 39 THR HA H 1 3.69 0.02 . 1 . . . . . . . . 5522 1 168 . 1 1 39 39 THR C C 13 175.97 0.1 . 1 . . . . . . . . 5522 1 169 . 1 1 39 39 THR CA C 13 67.13 0.1 . 1 . . . . . . . . 5522 1 170 . 1 1 39 39 THR CB C 13 69.48 0.1 . 1 . . . . . . . . 5522 1 171 . 1 1 39 39 THR N N 15 116.05 0.1 . 1 . . . . . . . . 5522 1 172 . 1 1 40 40 LEU H H 1 7.08 0.02 . 1 . . . . . . . . 5522 1 173 . 1 1 40 40 LEU HA H 1 3.87 0.02 . 1 . . . . . . . . 5522 1 174 . 1 1 40 40 LEU C C 13 176.26 0.1 . 1 . . . . . . . . 5522 1 175 . 1 1 40 40 LEU CA C 13 55.67 0.1 . 1 . . . . . . . . 5522 1 176 . 1 1 40 40 LEU CB C 13 41.34 0.1 . 1 . . . . . . . . 5522 1 177 . 1 1 40 40 LEU N N 15 116.46 0.1 . 1 . . . . . . . . 5522 1 178 . 1 1 41 41 ASN H H 1 7.71 0.02 . 1 . . . . . . . . 5522 1 179 . 1 1 41 41 ASN HA H 1 4.98 0.02 . 1 . . . . . . . . 5522 1 180 . 1 1 41 41 ASN C C 13 174.84 0.1 . 1 . . . . . . . . 5522 1 181 . 1 1 41 41 ASN CA C 13 52.22 0.1 . 1 . . . . . . . . 5522 1 182 . 1 1 41 41 ASN CB C 13 41.07 0.1 . 1 . . . . . . . . 5522 1 183 . 1 1 41 41 ASN N N 15 118.61 0.1 . 1 . . . . . . . . 5522 1 184 . 1 1 42 42 ARG H H 1 7.25 0.02 . 1 . . . . . . . . 5522 1 185 . 1 1 42 42 ARG HA H 1 4.49 0.02 . 1 . . . . . . . . 5522 1 186 . 1 1 42 42 ARG C C 13 175.44 0.1 . 1 . . . . . . . . 5522 1 187 . 1 1 42 42 ARG CA C 13 55.65 0.1 . 1 . . . . . . . . 5522 1 188 . 1 1 42 42 ARG CB C 13 32.64 0.1 . 1 . . . . . . . . 5522 1 189 . 1 1 42 42 ARG N N 15 119.50 0.1 . 1 . . . . . . . . 5522 1 190 . 1 1 43 43 GLU H H 1 8.51 0.02 . 1 . . . . . . . . 5522 1 191 . 1 1 43 43 GLU C C 13 176.38 0.1 . 1 . . . . . . . . 5522 1 192 . 1 1 43 43 GLU CA C 13 57.85 0.1 . 1 . . . . . . . . 5522 1 193 . 1 1 43 43 GLU CB C 13 29.57 0.1 . 1 . . . . . . . . 5522 1 194 . 1 1 43 43 GLU N N 15 119.98 0.1 . 1 . . . . . . . . 5522 1 195 . 1 1 44 44 GLY H H 1 7.94 0.02 . 1 . . . . . . . . 5522 1 196 . 1 1 44 44 GLY C C 13 170.61 0.1 . 1 . . . . . . . . 5522 1 197 . 1 1 44 44 GLY CA C 13 44.84 0.1 . 1 . . . . . . . . 5522 1 198 . 1 1 44 44 GLY N N 15 110.77 0.1 . 1 . . . . . . . . 5522 1 199 . 1 1 45 45 VAL H H 1 7.16 0.02 . 1 . . . . . . . . 5522 1 200 . 1 1 45 45 VAL HA H 1 4.07 0.02 . 1 . . . . . . . . 5522 1 201 . 1 1 45 45 VAL C C 13 173.11 0.1 . 1 . . . . . . . . 5522 1 202 . 1 1 45 45 VAL CA C 13 59.42 0.1 . 1 . . . . . . . . 5522 1 203 . 1 1 45 45 VAL CB C 13 33.74 0.1 . 1 . . . . . . . . 5522 1 204 . 1 1 45 45 VAL N N 15 114.79 0.1 . 1 . . . . . . . . 5522 1 205 . 1 1 46 46 TYR H H 1 7.50 0.02 . 1 . . . . . . . . 5522 1 206 . 1 1 46 46 TYR HA H 1 5.12 0.02 . 1 . . . . . . . . 5522 1 207 . 1 1 46 46 TYR C C 13 176.18 0.1 . 1 . . . . . . . . 5522 1 208 . 1 1 46 46 TYR CA C 13 56.76 0.1 . 1 . . . . . . . . 5522 1 209 . 1 1 46 46 TYR CB C 13 42.55 0.1 . 1 . . . . . . . . 5522 1 210 . 1 1 46 46 TYR N N 15 117.18 0.1 . 1 . . . . . . . . 5522 1 211 . 1 1 47 47 THR H H 1 7.88 0.02 . 1 . . . . . . . . 5522 1 212 . 1 1 47 47 THR HA H 1 4.76 0.02 . 1 . . . . . . . . 5522 1 213 . 1 1 47 47 THR C C 13 173.51 0.1 . 1 . . . . . . . . 5522 1 214 . 1 1 47 47 THR CA C 13 62.23 0.1 . 1 . . . . . . . . 5522 1 215 . 1 1 47 47 THR CB C 13 71.19 0.1 . 1 . . . . . . . . 5522 1 216 . 1 1 47 47 THR N N 15 116.82 0.1 . 1 . . . . . . . . 5522 1 217 . 1 1 48 48 VAL H H 1 9.17 0.02 . 1 . . . . . . . . 5522 1 218 . 1 1 48 48 VAL HA H 1 4.52 0.02 . 1 . . . . . . . . 5522 1 219 . 1 1 48 48 VAL C C 13 174.14 0.1 . 1 . . . . . . . . 5522 1 220 . 1 1 48 48 VAL CA C 13 61.28 0.1 . 1 . . . . . . . . 5522 1 221 . 1 1 48 48 VAL CB C 13 33.85 0.1 . 1 . . . . . . . . 5522 1 222 . 1 1 48 48 VAL N N 15 126.63 0.1 . 1 . . . . . . . . 5522 1 223 . 1 1 49 49 PHE H H 1 9.05 0.02 . 1 . . . . . . . . 5522 1 224 . 1 1 49 49 PHE HA H 1 5.29 0.02 . 1 . . . . . . . . 5522 1 225 . 1 1 49 49 PHE C C 13 173.57 0.1 . 1 . . . . . . . . 5522 1 226 . 1 1 49 49 PHE CA C 13 57.83 0.1 . 1 . . . . . . . . 5522 1 227 . 1 1 49 49 PHE CB C 13 38.57 0.1 . 1 . . . . . . . . 5522 1 228 . 1 1 49 49 PHE N N 15 128.29 0.1 . 1 . . . . . . . . 5522 1 229 . 1 1 50 50 ALA H H 1 8.64 0.02 . 1 . . . . . . . . 5522 1 230 . 1 1 50 50 ALA HA H 1 4.51 0.02 . 1 . . . . . . . . 5522 1 231 . 1 1 50 50 ALA C C 13 174.33 0.1 . 1 . . . . . . . . 5522 1 232 . 1 1 50 50 ALA CA C 13 49.09 0.1 . 1 . . . . . . . . 5522 1 233 . 1 1 50 50 ALA CB C 13 22.87 0.1 . 1 . . . . . . . . 5522 1 234 . 1 1 50 50 ALA N N 15 125.79 0.1 . 1 . . . . . . . . 5522 1 235 . 1 1 51 51 PRO C C 13 177.81 0.1 . 1 . . . . . . . . 5522 1 236 . 1 1 51 51 PRO CA C 13 60.94 0.1 . 1 . . . . . . . . 5522 1 237 . 1 1 51 51 PRO CB C 13 31.42 0.1 . 1 . . . . . . . . 5522 1 238 . 1 1 52 52 THR H H 1 7.75 0.02 . 1 . . . . . . . . 5522 1 239 . 1 1 52 52 THR HA H 1 4.31 0.02 . 1 . . . . . . . . 5522 1 240 . 1 1 52 52 THR C C 13 176.57 0.1 . 1 . . . . . . . . 5522 1 241 . 1 1 52 52 THR CA C 13 60.94 0.1 . 1 . . . . . . . . 5522 1 242 . 1 1 52 52 THR CB C 13 71.84 0.1 . 1 . . . . . . . . 5522 1 243 . 1 1 52 52 THR N N 15 111.85 0.1 . 1 . . . . . . . . 5522 1 244 . 1 1 53 53 ASN H H 1 8.88 0.02 . 1 . . . . . . . . 5522 1 245 . 1 1 53 53 ASN C C 13 178.39 0.1 . 1 . . . . . . . . 5522 1 246 . 1 1 53 53 ASN CA C 13 56.36 0.1 . 1 . . . . . . . . 5522 1 247 . 1 1 53 53 ASN CB C 13 37.27 0.1 . 1 . . . . . . . . 5522 1 248 . 1 1 53 53 ASN N N 15 118.78 0.1 . 1 . . . . . . . . 5522 1 249 . 1 1 54 54 GLU H H 1 8.27 0.02 . 1 . . . . . . . . 5522 1 250 . 1 1 54 54 GLU C C 13 178.30 0.1 . 1 . . . . . . . . 5522 1 251 . 1 1 54 54 GLU CA C 13 59.77 0.1 . 1 . . . . . . . . 5522 1 252 . 1 1 54 54 GLU CB C 13 29.12 0.1 . 1 . . . . . . . . 5522 1 253 . 1 1 54 54 GLU N N 15 118.18 0.1 . 1 . . . . . . . . 5522 1 254 . 1 1 55 55 ALA H H 1 7.46 0.02 . 1 . . . . . . . . 5522 1 255 . 1 1 55 55 ALA C C 13 180.50 0.1 . 1 . . . . . . . . 5522 1 256 . 1 1 55 55 ALA CA C 13 55.07 0.1 . 1 . . . . . . . . 5522 1 257 . 1 1 55 55 ALA CB C 13 19.62 0.1 . 1 . . . . . . . . 5522 1 258 . 1 1 55 55 ALA N N 15 121.93 0.1 . 1 . . . . . . . . 5522 1 259 . 1 1 56 56 PHE H H 1 7.32 0.02 . 1 . . . . . . . . 5522 1 260 . 1 1 56 56 PHE HA H 1 3.95 0.02 . 1 . . . . . . . . 5522 1 261 . 1 1 56 56 PHE C C 13 178.76 0.1 . 1 . . . . . . . . 5522 1 262 . 1 1 56 56 PHE CA C 13 62.09 0.1 . 1 . . . . . . . . 5522 1 263 . 1 1 56 56 PHE CB C 13 40.01 0.1 . 1 . . . . . . . . 5522 1 264 . 1 1 56 56 PHE N N 15 114.98 0.1 . 1 . . . . . . . . 5522 1 265 . 1 1 57 57 ARG H H 1 8.25 0.02 . 1 . . . . . . . . 5522 1 266 . 1 1 57 57 ARG C C 13 176.48 0.1 . 1 . . . . . . . . 5522 1 267 . 1 1 57 57 ARG CA C 13 58.99 0.1 . 1 . . . . . . . . 5522 1 268 . 1 1 57 57 ARG CB C 13 30.34 0.1 . 1 . . . . . . . . 5522 1 269 . 1 1 57 57 ARG N N 15 118.80 0.1 . 1 . . . . . . . . 5522 1 270 . 1 1 58 58 ALA H H 1 7.40 0.02 . 1 . . . . . . . . 5522 1 271 . 1 1 58 58 ALA HA H 1 4.19 0.02 . 1 . . . . . . . . 5522 1 272 . 1 1 58 58 ALA C C 13 178.80 0.1 . 1 . . . . . . . . 5522 1 273 . 1 1 58 58 ALA CA C 13 52.74 0.1 . 1 . . . . . . . . 5522 1 274 . 1 1 58 58 ALA CB C 13 18.96 0.1 . 1 . . . . . . . . 5522 1 275 . 1 1 58 58 ALA N N 15 118.67 0.1 . 1 . . . . . . . . 5522 1 276 . 1 1 59 59 LEU H H 1 7.09 0.02 . 1 . . . . . . . . 5522 1 277 . 1 1 59 59 LEU HA H 1 4.51 0.02 . 1 . . . . . . . . 5522 1 278 . 1 1 59 59 LEU C C 13 174.48 0.1 . 1 . . . . . . . . 5522 1 279 . 1 1 59 59 LEU CA C 13 53.29 0.1 . 1 . . . . . . . . 5522 1 280 . 1 1 59 59 LEU CB C 13 42.16 0.1 . 1 . . . . . . . . 5522 1 281 . 1 1 59 59 LEU N N 15 119.48 0.1 . 1 . . . . . . . . 5522 1 282 . 1 1 61 61 PRO C C 13 179.18 0.1 . 1 . . . . . . . . 5522 1 283 . 1 1 61 61 PRO CA C 13 66.52 0.1 . 1 . . . . . . . . 5522 1 284 . 1 1 61 61 PRO CB C 13 31.82 0.1 . 1 . . . . . . . . 5522 1 285 . 1 1 62 62 ARG H H 1 8.96 0.02 . 1 . . . . . . . . 5522 1 286 . 1 1 62 62 ARG HA H 1 4.71 0.02 . 1 . . . . . . . . 5522 1 287 . 1 1 62 62 ARG C C 13 179.12 0.1 . 1 . . . . . . . . 5522 1 288 . 1 1 62 62 ARG CA C 13 59.42 0.1 . 1 . . . . . . . . 5522 1 289 . 1 1 62 62 ARG CB C 13 29.50 0.1 . 1 . . . . . . . . 5522 1 290 . 1 1 62 62 ARG N N 15 116.83 0.1 . 1 . . . . . . . . 5522 1 291 . 1 1 63 63 GLU H H 1 7.51 0.02 . 1 . . . . . . . . 5522 1 292 . 1 1 63 63 GLU HA H 1 4.28 0.02 . 1 . . . . . . . . 5522 1 293 . 1 1 63 63 GLU C C 13 178.51 0.1 . 1 . . . . . . . . 5522 1 294 . 1 1 63 63 GLU CA C 13 58.42 0.1 . 1 . . . . . . . . 5522 1 295 . 1 1 63 63 GLU CB C 13 29.69 0.1 . 1 . . . . . . . . 5522 1 296 . 1 1 63 63 GLU N N 15 119.48 0.1 . 1 . . . . . . . . 5522 1 297 . 1 1 64 64 ARG H H 1 8.50 0.02 . 1 . . . . . . . . 5522 1 298 . 1 1 64 64 ARG C C 13 178.04 0.1 . 1 . . . . . . . . 5522 1 299 . 1 1 64 64 ARG CA C 13 60.22 0.1 . 1 . . . . . . . . 5522 1 300 . 1 1 64 64 ARG CB C 13 29.82 0.1 . 1 . . . . . . . . 5522 1 301 . 1 1 64 64 ARG N N 15 120.15 0.1 . 1 . . . . . . . . 5522 1 302 . 1 1 65 65 SER H H 1 8.17 0.02 . 1 . . . . . . . . 5522 1 303 . 1 1 65 65 SER HA H 1 4.11 0.02 . 1 . . . . . . . . 5522 1 304 . 1 1 65 65 SER C C 13 177.21 0.1 . 1 . . . . . . . . 5522 1 305 . 1 1 65 65 SER CA C 13 61.65 0.1 . 1 . . . . . . . . 5522 1 306 . 1 1 65 65 SER CB C 13 63.55 0.1 . 1 . . . . . . . . 5522 1 307 . 1 1 65 65 SER N N 15 111.72 0.1 . 1 . . . . . . . . 5522 1 308 . 1 1 66 66 ARG H H 1 7.57 0.02 . 1 . . . . . . . . 5522 1 309 . 1 1 66 66 ARG HA H 1 4.07 0.02 . 1 . . . . . . . . 5522 1 310 . 1 1 66 66 ARG C C 13 178.30 0.1 . 1 . . . . . . . . 5522 1 311 . 1 1 66 66 ARG CA C 13 59.05 0.1 . 1 . . . . . . . . 5522 1 312 . 1 1 66 66 ARG CB C 13 30.35 0.1 . 1 . . . . . . . . 5522 1 313 . 1 1 66 66 ARG N N 15 122.23 0.1 . 1 . . . . . . . . 5522 1 314 . 1 1 67 67 LEU H H 1 8.02 0.02 . 1 . . . . . . . . 5522 1 315 . 1 1 67 67 LEU HA H 1 4.03 0.02 . 1 . . . . . . . . 5522 1 316 . 1 1 67 67 LEU C C 13 177.42 0.1 . 1 . . . . . . . . 5522 1 317 . 1 1 67 67 LEU CA C 13 57.84 0.1 . 1 . . . . . . . . 5522 1 318 . 1 1 67 67 LEU CB C 13 42.35 0.1 . 1 . . . . . . . . 5522 1 319 . 1 1 67 67 LEU N N 15 117.63 0.1 . 1 . . . . . . . . 5522 1 320 . 1 1 68 68 LEU H H 1 7.78 0.02 . 1 . . . . . . . . 5522 1 321 . 1 1 68 68 LEU HA H 1 4.23 0.02 . 1 . . . . . . . . 5522 1 322 . 1 1 68 68 LEU C C 13 179.07 0.1 . 1 . . . . . . . . 5522 1 323 . 1 1 68 68 LEU CA C 13 56.19 0.1 . 1 . . . . . . . . 5522 1 324 . 1 1 68 68 LEU CB C 13 40.97 0.1 . 1 . . . . . . . . 5522 1 325 . 1 1 68 68 LEU N N 15 111.69 0.1 . 1 . . . . . . . . 5522 1 326 . 1 1 69 69 GLY H H 1 7.54 0.02 . 1 . . . . . . . . 5522 1 327 . 1 1 69 69 GLY C C 13 173.34 0.1 . 1 . . . . . . . . 5522 1 328 . 1 1 69 69 GLY CA C 13 45.54 0.1 . 1 . . . . . . . . 5522 1 329 . 1 1 69 69 GLY N N 15 104.41 0.1 . 1 . . . . . . . . 5522 1 330 . 1 1 70 70 ASP H H 1 7.24 0.02 . 1 . . . . . . . . 5522 1 331 . 1 1 70 70 ASP HA H 1 4.86 0.02 . 1 . . . . . . . . 5522 1 332 . 1 1 70 70 ASP C C 13 174.90 0.1 . 1 . . . . . . . . 5522 1 333 . 1 1 70 70 ASP CA C 13 52.62 0.1 . 1 . . . . . . . . 5522 1 334 . 1 1 70 70 ASP CB C 13 42.19 0.1 . 1 . . . . . . . . 5522 1 335 . 1 1 70 70 ASP N N 15 120.60 0.1 . 1 . . . . . . . . 5522 1 336 . 1 1 71 71 ALA H H 1 8.68 0.02 . 1 . . . . . . . . 5522 1 337 . 1 1 71 71 ALA HA H 1 4.68 0.02 . 1 . . . . . . . . 5522 1 338 . 1 1 71 71 ALA C C 13 180.20 0.1 . 1 . . . . . . . . 5522 1 339 . 1 1 71 71 ALA CA C 13 55.72 0.1 . 1 . . . . . . . . 5522 1 340 . 1 1 71 71 ALA CB C 13 18.79 0.1 . 1 . . . . . . . . 5522 1 341 . 1 1 71 71 ALA N N 15 126.79 0.1 . 1 . . . . . . . . 5522 1 342 . 1 1 72 72 LYS H H 1 8.13 0.02 . 1 . . . . . . . . 5522 1 343 . 1 1 72 72 LYS C C 13 179.71 0.1 . 1 . . . . . . . . 5522 1 344 . 1 1 72 72 LYS CA C 13 59.30 0.1 . 1 . . . . . . . . 5522 1 345 . 1 1 72 72 LYS CB C 13 31.69 0.1 . 1 . . . . . . . . 5522 1 346 . 1 1 72 72 LYS N N 15 117.94 0.1 . 1 . . . . . . . . 5522 1 347 . 1 1 73 73 GLU H H 1 7.83 0.02 . 1 . . . . . . . . 5522 1 348 . 1 1 73 73 GLU HA H 1 4.26 0.02 . 1 . . . . . . . . 5522 1 349 . 1 1 73 73 GLU C C 13 179.46 0.1 . 1 . . . . . . . . 5522 1 350 . 1 1 73 73 GLU CA C 13 58.43 0.1 . 1 . . . . . . . . 5522 1 351 . 1 1 73 73 GLU CB C 13 29.23 0.1 . 1 . . . . . . . . 5522 1 352 . 1 1 73 73 GLU N N 15 121.49 0.1 . 1 . . . . . . . . 5522 1 353 . 1 1 74 74 LEU H H 1 8.76 0.02 . 1 . . . . . . . . 5522 1 354 . 1 1 74 74 LEU HA H 1 4.02 0.02 . 1 . . . . . . . . 5522 1 355 . 1 1 74 74 LEU C C 13 178.60 0.1 . 1 . . . . . . . . 5522 1 356 . 1 1 74 74 LEU CA C 13 58.06 0.1 . 1 . . . . . . . . 5522 1 357 . 1 1 74 74 LEU CB C 13 41.24 0.1 . 1 . . . . . . . . 5522 1 358 . 1 1 74 74 LEU N N 15 120.75 0.1 . 1 . . . . . . . . 5522 1 359 . 1 1 75 75 ALA H H 1 8.04 0.02 . 1 . . . . . . . . 5522 1 360 . 1 1 75 75 ALA HA H 1 3.88 0.02 . 1 . . . . . . . . 5522 1 361 . 1 1 75 75 ALA C C 13 178.96 0.1 . 1 . . . . . . . . 5522 1 362 . 1 1 75 75 ALA CA C 13 55.98 0.1 . 1 . . . . . . . . 5522 1 363 . 1 1 75 75 ALA CB C 13 18.13 0.1 . 1 . . . . . . . . 5522 1 364 . 1 1 75 75 ALA N N 15 118.71 0.1 . 1 . . . . . . . . 5522 1 365 . 1 1 76 76 ASN H H 1 7.43 0.02 . 1 . . . . . . . . 5522 1 366 . 1 1 76 76 ASN HA H 1 4.40 0.02 . 1 . . . . . . . . 5522 1 367 . 1 1 76 76 ASN C C 13 176.58 0.1 . 1 . . . . . . . . 5522 1 368 . 1 1 76 76 ASN CA C 13 57.21 0.1 . 1 . . . . . . . . 5522 1 369 . 1 1 76 76 ASN CB C 13 39.32 0.1 . 1 . . . . . . . . 5522 1 370 . 1 1 76 76 ASN N N 15 115.11 0.1 . 1 . . . . . . . . 5522 1 371 . 1 1 77 77 ILE H H 1 8.03 0.02 . 1 . . . . . . . . 5522 1 372 . 1 1 77 77 ILE HA H 1 3.84 0.02 . 1 . . . . . . . . 5522 1 373 . 1 1 77 77 ILE C C 13 179.83 0.1 . 1 . . . . . . . . 5522 1 374 . 1 1 77 77 ILE CA C 13 64.09 0.1 . 1 . . . . . . . . 5522 1 375 . 1 1 77 77 ILE CB C 13 37.74 0.1 . 1 . . . . . . . . 5522 1 376 . 1 1 77 77 ILE N N 15 116.61 0.1 . 1 . . . . . . . . 5522 1 377 . 1 1 78 78 LEU H H 1 8.99 0.02 . 1 . . . . . . . . 5522 1 378 . 1 1 78 78 LEU HA H 1 4.05 0.02 . 1 . . . . . . . . 5522 1 379 . 1 1 78 78 LEU C C 13 179.85 0.1 . 1 . . . . . . . . 5522 1 380 . 1 1 78 78 LEU CA C 13 58.55 0.1 . 1 . . . . . . . . 5522 1 381 . 1 1 78 78 LEU CB C 13 41.68 0.1 . 1 . . . . . . . . 5522 1 382 . 1 1 78 78 LEU N N 15 120.88 0.1 . 1 . . . . . . . . 5522 1 383 . 1 1 79 79 LYS H H 1 8.53 0.02 . 1 . . . . . . . . 5522 1 384 . 1 1 79 79 LYS HA H 1 3.86 0.02 . 1 . . . . . . . . 5522 1 385 . 1 1 79 79 LYS C C 13 177.87 0.1 . 1 . . . . . . . . 5522 1 386 . 1 1 79 79 LYS CA C 13 60.85 0.1 . 1 . . . . . . . . 5522 1 387 . 1 1 79 79 LYS CB C 13 32.38 0.1 . 1 . . . . . . . . 5522 1 388 . 1 1 79 79 LYS N N 15 116.08 0.1 . 1 . . . . . . . . 5522 1 389 . 1 1 80 80 TYR H H 1 7.59 0.02 . 1 . . . . . . . . 5522 1 390 . 1 1 80 80 TYR C C 13 172.07 0.1 . 1 . . . . . . . . 5522 1 391 . 1 1 80 80 TYR CA C 13 59.10 0.1 . 1 . . . . . . . . 5522 1 392 . 1 1 80 80 TYR CB C 13 39.03 0.1 . 1 . . . . . . . . 5522 1 393 . 1 1 80 80 TYR N N 15 119.37 0.1 . 1 . . . . . . . . 5522 1 394 . 1 1 81 81 HIS H H 1 7.51 0.02 . 1 . . . . . . . . 5522 1 395 . 1 1 81 81 HIS HA H 1 4.07 0.02 . 1 . . . . . . . . 5522 1 396 . 1 1 81 81 HIS C C 13 173.83 0.1 . 1 . . . . . . . . 5522 1 397 . 1 1 81 81 HIS CA C 13 59.01 0.1 . 1 . . . . . . . . 5522 1 398 . 1 1 81 81 HIS CB C 13 28.20 0.1 . 1 . . . . . . . . 5522 1 399 . 1 1 81 81 HIS N N 15 108.93 0.1 . 1 . . . . . . . . 5522 1 400 . 1 1 82 82 ILE H H 1 7.28 0.02 . 1 . . . . . . . . 5522 1 401 . 1 1 82 82 ILE HA H 1 5.13 0.02 . 1 . . . . . . . . 5522 1 402 . 1 1 82 82 ILE C C 13 175.79 0.1 . 1 . . . . . . . . 5522 1 403 . 1 1 82 82 ILE CA C 13 59.63 0.1 . 1 . . . . . . . . 5522 1 404 . 1 1 82 82 ILE CB C 13 40.53 0.1 . 1 . . . . . . . . 5522 1 405 . 1 1 82 82 ILE N N 15 117.44 0.1 . 1 . . . . . . . . 5522 1 406 . 1 1 83 83 GLY H H 1 10.18 0.02 . 1 . . . . . . . . 5522 1 407 . 1 1 83 83 GLY C C 13 174.03 0.1 . 1 . . . . . . . . 5522 1 408 . 1 1 83 83 GLY CA C 13 44.00 0.1 . 1 . . . . . . . . 5522 1 409 . 1 1 83 83 GLY N N 15 111.51 0.1 . 1 . . . . . . . . 5522 1 410 . 1 1 84 84 ASP H H 1 8.35 0.02 . 1 . . . . . . . . 5522 1 411 . 1 1 84 84 ASP C C 13 174.79 0.1 . 1 . . . . . . . . 5522 1 412 . 1 1 84 84 ASP CA C 13 53.91 0.1 . 1 . . . . . . . . 5522 1 413 . 1 1 84 84 ASP CB C 13 40.87 0.1 . 1 . . . . . . . . 5522 1 414 . 1 1 84 84 ASP N N 15 120.40 0.1 . 1 . . . . . . . . 5522 1 415 . 1 1 85 85 GLU H H 1 7.25 0.02 . 1 . . . . . . . . 5522 1 416 . 1 1 85 85 GLU HA H 1 4.42 0.02 . 1 . . . . . . . . 5522 1 417 . 1 1 85 85 GLU C C 13 175.39 0.1 . 1 . . . . . . . . 5522 1 418 . 1 1 85 85 GLU CA C 13 54.49 0.1 . 1 . . . . . . . . 5522 1 419 . 1 1 85 85 GLU CB C 13 33.15 0.1 . 1 . . . . . . . . 5522 1 420 . 1 1 85 85 GLU N N 15 114.01 0.1 . 1 . . . . . . . . 5522 1 421 . 1 1 86 86 ILE H H 1 8.49 0.02 . 1 . . . . . . . . 5522 1 422 . 1 1 86 86 ILE HA H 1 3.53 0.02 . 1 . . . . . . . . 5522 1 423 . 1 1 86 86 ILE C C 13 174.90 0.1 . 1 . . . . . . . . 5522 1 424 . 1 1 86 86 ILE CA C 13 62.48 0.1 . 1 . . . . . . . . 5522 1 425 . 1 1 86 86 ILE CB C 13 38.39 0.1 . 1 . . . . . . . . 5522 1 426 . 1 1 86 86 ILE N N 15 120.79 0.1 . 1 . . . . . . . . 5522 1 427 . 1 1 87 87 LEU H H 1 7.99 0.02 . 1 . . . . . . . . 5522 1 428 . 1 1 87 87 LEU HA H 1 4.75 0.02 . 1 . . . . . . . . 5522 1 429 . 1 1 87 87 LEU C C 13 174.23 0.1 . 1 . . . . . . . . 5522 1 430 . 1 1 87 87 LEU CA C 13 54.00 0.1 . 1 . . . . . . . . 5522 1 431 . 1 1 87 87 LEU CB C 13 43.81 0.1 . 1 . . . . . . . . 5522 1 432 . 1 1 87 87 LEU N N 15 132.51 0.1 . 1 . . . . . . . . 5522 1 433 . 1 1 88 88 VAL H H 1 7.95 0.02 . 1 . . . . . . . . 5522 1 434 . 1 1 88 88 VAL HA H 1 4.72 0.02 . 1 . . . . . . . . 5522 1 435 . 1 1 88 88 VAL C C 13 178.50 0.1 . 1 . . . . . . . . 5522 1 436 . 1 1 88 88 VAL CA C 13 59.59 0.1 . 1 . . . . . . . . 5522 1 437 . 1 1 88 88 VAL CB C 13 33.40 0.1 . 1 . . . . . . . . 5522 1 438 . 1 1 88 88 VAL N N 15 118.34 0.1 . 1 . . . . . . . . 5522 1 439 . 1 1 89 89 SER H H 1 11.06 0.02 . 1 . . . . . . . . 5522 1 440 . 1 1 89 89 SER C C 13 177.24 0.1 . 1 . . . . . . . . 5522 1 441 . 1 1 89 89 SER CA C 13 62.94 0.1 . 1 . . . . . . . . 5522 1 442 . 1 1 89 89 SER CB C 13 61.99 0.1 . 1 . . . . . . . . 5522 1 443 . 1 1 89 89 SER N N 15 121.50 0.1 . 1 . . . . . . . . 5522 1 444 . 1 1 90 90 GLY H H 1 8.27 0.02 . 1 . . . . . . . . 5522 1 445 . 1 1 90 90 GLY C C 13 174.80 0.1 . 1 . . . . . . . . 5522 1 446 . 1 1 90 90 GLY CA C 13 46.09 0.1 . 1 . . . . . . . . 5522 1 447 . 1 1 90 90 GLY N N 15 107.26 0.1 . 1 . . . . . . . . 5522 1 448 . 1 1 91 91 GLY H H 1 8.23 0.02 . 1 . . . . . . . . 5522 1 449 . 1 1 91 91 GLY C C 13 174.46 0.1 . 1 . . . . . . . . 5522 1 450 . 1 1 91 91 GLY CA C 13 44.60 0.1 . 1 . . . . . . . . 5522 1 451 . 1 1 91 91 GLY N N 15 107.77 0.1 . 1 . . . . . . . . 5522 1 452 . 1 1 92 92 ILE H H 1 7.31 0.02 . 1 . . . . . . . . 5522 1 453 . 1 1 92 92 ILE HA H 1 3.79 0.02 . 1 . . . . . . . . 5522 1 454 . 1 1 92 92 ILE C C 13 175.77 0.1 . 1 . . . . . . . . 5522 1 455 . 1 1 92 92 ILE CA C 13 62.99 0.1 . 1 . . . . . . . . 5522 1 456 . 1 1 92 92 ILE CB C 13 39.05 0.1 . 1 . . . . . . . . 5522 1 457 . 1 1 92 92 ILE N N 15 120.93 0.1 . 1 . . . . . . . . 5522 1 458 . 1 1 93 93 GLY H H 1 7.91 0.02 . 1 . . . . . . . . 5522 1 459 . 1 1 93 93 GLY C C 13 173.21 0.1 . 1 . . . . . . . . 5522 1 460 . 1 1 93 93 GLY CA C 13 45.57 0.1 . 1 . . . . . . . . 5522 1 461 . 1 1 93 93 GLY N N 15 111.62 0.1 . 1 . . . . . . . . 5522 1 462 . 1 1 94 94 ALA H H 1 8.30 0.02 . 1 . . . . . . . . 5522 1 463 . 1 1 94 94 ALA HA H 1 4.31 0.02 . 1 . . . . . . . . 5522 1 464 . 1 1 94 94 ALA C C 13 177.62 0.1 . 1 . . . . . . . . 5522 1 465 . 1 1 94 94 ALA CA C 13 54.41 0.1 . 1 . . . . . . . . 5522 1 466 . 1 1 94 94 ALA CB C 13 19.69 0.1 . 1 . . . . . . . . 5522 1 467 . 1 1 94 94 ALA N N 15 124.88 0.1 . 1 . . . . . . . . 5522 1 468 . 1 1 95 95 LEU H H 1 7.80 0.02 . 1 . . . . . . . . 5522 1 469 . 1 1 95 95 LEU HA H 1 4.66 0.02 . 1 . . . . . . . . 5522 1 470 . 1 1 95 95 LEU C C 13 175.56 0.1 . 1 . . . . . . . . 5522 1 471 . 1 1 95 95 LEU CA C 13 56.21 0.1 . 1 . . . . . . . . 5522 1 472 . 1 1 95 95 LEU CB C 13 43.49 0.1 . 1 . . . . . . . . 5522 1 473 . 1 1 95 95 LEU N N 15 118.33 0.1 . 1 . . . . . . . . 5522 1 474 . 1 1 96 96 VAL H H 1 9.52 0.02 . 1 . . . . . . . . 5522 1 475 . 1 1 96 96 VAL HA H 1 4.27 0.02 . 1 . . . . . . . . 5522 1 476 . 1 1 96 96 VAL C C 13 174.17 0.1 . 1 . . . . . . . . 5522 1 477 . 1 1 96 96 VAL CA C 13 61.44 0.1 . 1 . . . . . . . . 5522 1 478 . 1 1 96 96 VAL CB C 13 35.60 0.1 . 1 . . . . . . . . 5522 1 479 . 1 1 96 96 VAL N N 15 127.92 0.1 . 1 . . . . . . . . 5522 1 480 . 1 1 97 97 ARG H H 1 8.63 0.02 . 1 . . . . . . . . 5522 1 481 . 1 1 97 97 ARG HA H 1 5.20 0.02 . 1 . . . . . . . . 5522 1 482 . 1 1 97 97 ARG C C 13 175.02 0.1 . 1 . . . . . . . . 5522 1 483 . 1 1 97 97 ARG CA C 13 54.92 0.1 . 1 . . . . . . . . 5522 1 484 . 1 1 97 97 ARG CB C 13 29.98 0.1 . 1 . . . . . . . . 5522 1 485 . 1 1 97 97 ARG N N 15 125.13 0.1 . 1 . . . . . . . . 5522 1 486 . 1 1 98 98 LEU H H 1 8.81 0.02 . 1 . . . . . . . . 5522 1 487 . 1 1 98 98 LEU HA H 1 4.51 0.02 . 1 . . . . . . . . 5522 1 488 . 1 1 98 98 LEU C C 13 175.10 0.1 . 1 . . . . . . . . 5522 1 489 . 1 1 98 98 LEU CA C 13 53.27 0.1 . 1 . . . . . . . . 5522 1 490 . 1 1 98 98 LEU CB C 13 45.65 0.1 . 1 . . . . . . . . 5522 1 491 . 1 1 98 98 LEU N N 15 127.69 0.1 . 1 . . . . . . . . 5522 1 492 . 1 1 99 99 LYS H H 1 9.43 0.02 . 1 . . . . . . . . 5522 1 493 . 1 1 99 99 LYS HA H 1 3.97 0.02 . 1 . . . . . . . . 5522 1 494 . 1 1 99 99 LYS C C 13 174.48 0.1 . 1 . . . . . . . . 5522 1 495 . 1 1 99 99 LYS CA C 13 58.52 0.1 . 1 . . . . . . . . 5522 1 496 . 1 1 99 99 LYS CB C 13 32.35 0.1 . 1 . . . . . . . . 5522 1 497 . 1 1 99 99 LYS N N 15 129.27 0.1 . 1 . . . . . . . . 5522 1 498 . 1 1 100 100 SER H H 1 7.89 0.02 . 1 . . . . . . . . 5522 1 499 . 1 1 100 100 SER C C 13 178.17 0.1 . 1 . . . . . . . . 5522 1 500 . 1 1 100 100 SER CA C 13 58.40 0.1 . 1 . . . . . . . . 5522 1 501 . 1 1 100 100 SER CB C 13 67.68 0.1 . 1 . . . . . . . . 5522 1 502 . 1 1 100 100 SER N N 15 121.46 0.1 . 1 . . . . . . . . 5522 1 503 . 1 1 101 101 LEU H H 1 9.26 0.02 . 1 . . . . . . . . 5522 1 504 . 1 1 101 101 LEU HA H 1 4.23 0.02 . 1 . . . . . . . . 5522 1 505 . 1 1 101 101 LEU C C 13 178.44 0.1 . 1 . . . . . . . . 5522 1 506 . 1 1 101 101 LEU CA C 13 57.53 0.1 . 1 . . . . . . . . 5522 1 507 . 1 1 101 101 LEU CB C 13 41.16 0.1 . 1 . . . . . . . . 5522 1 508 . 1 1 101 101 LEU N N 15 121.06 0.1 . 1 . . . . . . . . 5522 1 509 . 1 1 102 102 GLN H H 1 7.60 0.02 . 1 . . . . . . . . 5522 1 510 . 1 1 102 102 GLN C C 13 176.26 0.1 . 1 . . . . . . . . 5522 1 511 . 1 1 102 102 GLN CA C 13 56.02 0.1 . 1 . . . . . . . . 5522 1 512 . 1 1 102 102 GLN CB C 13 27.49 0.1 . 1 . . . . . . . . 5522 1 513 . 1 1 102 102 GLN N N 15 118.50 0.1 . 1 . . . . . . . . 5522 1 514 . 1 1 103 103 GLY H H 1 7.61 0.02 . 1 . . . . . . . . 5522 1 515 . 1 1 103 103 GLY C C 13 174.55 0.1 . 1 . . . . . . . . 5522 1 516 . 1 1 103 103 GLY CA C 13 45.58 0.1 . 1 . . . . . . . . 5522 1 517 . 1 1 103 103 GLY N N 15 109.18 0.1 . 1 . . . . . . . . 5522 1 518 . 1 1 104 104 ASP H H 1 8.91 0.02 . 1 . . . . . . . . 5522 1 519 . 1 1 104 104 ASP HA H 1 4.89 0.02 . 1 . . . . . . . . 5522 1 520 . 1 1 104 104 ASP C C 13 177.50 0.1 . 1 . . . . . . . . 5522 1 521 . 1 1 104 104 ASP CA C 13 54.88 0.1 . 1 . . . . . . . . 5522 1 522 . 1 1 104 104 ASP CB C 13 41.96 0.1 . 1 . . . . . . . . 5522 1 523 . 1 1 104 104 ASP N N 15 120.48 0.1 . 1 . . . . . . . . 5522 1 524 . 1 1 105 105 LYS H H 1 9.12 0.02 . 1 . . . . . . . . 5522 1 525 . 1 1 105 105 LYS HA H 1 5.06 0.02 . 1 . . . . . . . . 5522 1 526 . 1 1 105 105 LYS C C 13 177.27 0.1 . 1 . . . . . . . . 5522 1 527 . 1 1 105 105 LYS CA C 13 56.19 0.1 . 1 . . . . . . . . 5522 1 528 . 1 1 105 105 LYS CB C 13 33.89 0.1 . 1 . . . . . . . . 5522 1 529 . 1 1 105 105 LYS N N 15 118.76 0.1 . 1 . . . . . . . . 5522 1 530 . 1 1 106 106 LEU H H 1 9.43 0.02 . 1 . . . . . . . . 5522 1 531 . 1 1 106 106 LEU HA H 1 4.32 0.02 . 1 . . . . . . . . 5522 1 532 . 1 1 106 106 LEU C C 13 176.02 0.1 . 1 . . . . . . . . 5522 1 533 . 1 1 106 106 LEU CA C 13 56.32 0.1 . 1 . . . . . . . . 5522 1 534 . 1 1 106 106 LEU CB C 13 44.94 0.1 . 1 . . . . . . . . 5522 1 535 . 1 1 106 106 LEU N N 15 126.52 0.1 . 1 . . . . . . . . 5522 1 536 . 1 1 107 107 GLU H H 1 8.32 0.02 . 1 . . . . . . . . 5522 1 537 . 1 1 107 107 GLU C C 13 175.11 0.1 . 1 . . . . . . . . 5522 1 538 . 1 1 107 107 GLU CA C 13 55.67 0.1 . 1 . . . . . . . . 5522 1 539 . 1 1 107 107 GLU CB C 13 30.35 0.1 . 1 . . . . . . . . 5522 1 540 . 1 1 107 107 GLU N N 15 121.00 0.1 . 1 . . . . . . . . 5522 1 541 . 1 1 108 108 VAL H H 1 9.32 0.02 . 1 . . . . . . . . 5522 1 542 . 1 1 108 108 VAL HA H 1 5.00 0.02 . 1 . . . . . . . . 5522 1 543 . 1 1 108 108 VAL C C 13 173.82 0.1 . 1 . . . . . . . . 5522 1 544 . 1 1 108 108 VAL CA C 13 61.21 0.1 . 1 . . . . . . . . 5522 1 545 . 1 1 108 108 VAL CB C 13 32.77 0.1 . 1 . . . . . . . . 5522 1 546 . 1 1 108 108 VAL N N 15 130.57 0.1 . 1 . . . . . . . . 5522 1 547 . 1 1 109 109 SER H H 1 9.02 0.02 . 1 . . . . . . . . 5522 1 548 . 1 1 109 109 SER HA H 1 4.89 0.02 . 1 . . . . . . . . 5522 1 549 . 1 1 109 109 SER C C 13 171.98 0.1 . 1 . . . . . . . . 5522 1 550 . 1 1 109 109 SER CA C 13 56.72 0.1 . 1 . . . . . . . . 5522 1 551 . 1 1 109 109 SER CB C 13 67.73 0.1 . 1 . . . . . . . . 5522 1 552 . 1 1 109 109 SER N N 15 119.85 0.1 . 1 . . . . . . . . 5522 1 553 . 1 1 110 110 LEU H H 1 7.89 0.02 . 1 . . . . . . . . 5522 1 554 . 1 1 110 110 LEU HA H 1 5.00 0.02 . 1 . . . . . . . . 5522 1 555 . 1 1 110 110 LEU C C 13 175.78 0.1 . 1 . . . . . . . . 5522 1 556 . 1 1 110 110 LEU CA C 13 54.41 0.1 . 1 . . . . . . . . 5522 1 557 . 1 1 110 110 LEU CB C 13 44.87 0.1 . 1 . . . . . . . . 5522 1 558 . 1 1 110 110 LEU N N 15 122.87 0.1 . 1 . . . . . . . . 5522 1 559 . 1 1 111 111 LYS H H 1 8.32 0.02 . 1 . . . . . . . . 5522 1 560 . 1 1 111 111 LYS C C 13 176.32 0.1 . 1 . . . . . . . . 5522 1 561 . 1 1 111 111 LYS CA C 13 55.75 0.1 . 1 . . . . . . . . 5522 1 562 . 1 1 111 111 LYS CB C 13 34.66 0.1 . 1 . . . . . . . . 5522 1 563 . 1 1 111 111 LYS N N 15 126.28 0.1 . 1 . . . . . . . . 5522 1 564 . 1 1 112 112 ASN H H 1 9.57 0.02 . 1 . . . . . . . . 5522 1 565 . 1 1 112 112 ASN HA H 1 4.71 0.02 . 1 . . . . . . . . 5522 1 566 . 1 1 112 112 ASN C C 13 174.20 0.1 . 1 . . . . . . . . 5522 1 567 . 1 1 112 112 ASN CA C 13 55.26 0.1 . 1 . . . . . . . . 5522 1 568 . 1 1 112 112 ASN CB C 13 37.24 0.1 . 1 . . . . . . . . 5522 1 569 . 1 1 112 112 ASN N N 15 126.58 0.1 . 1 . . . . . . . . 5522 1 570 . 1 1 113 113 ASN H H 1 8.67 0.02 . 1 . . . . . . . . 5522 1 571 . 1 1 113 113 ASN HA H 1 4.10 0.02 . 1 . . . . . . . . 5522 1 572 . 1 1 113 113 ASN C C 13 173.95 0.1 . 1 . . . . . . . . 5522 1 573 . 1 1 113 113 ASN CA C 13 55.19 0.1 . 1 . . . . . . . . 5522 1 574 . 1 1 113 113 ASN CB C 13 38.13 0.1 . 1 . . . . . . . . 5522 1 575 . 1 1 113 113 ASN N N 15 108.72 0.1 . 1 . . . . . . . . 5522 1 576 . 1 1 114 114 VAL H H 1 7.88 0.02 . 1 . . . . . . . . 5522 1 577 . 1 1 114 114 VAL C C 13 176.46 0.1 . 1 . . . . . . . . 5522 1 578 . 1 1 114 114 VAL CA C 13 62.14 0.1 . 1 . . . . . . . . 5522 1 579 . 1 1 114 114 VAL CB C 13 34.33 0.1 . 1 . . . . . . . . 5522 1 580 . 1 1 114 114 VAL N N 15 121.4 0.1 . 1 . . . . . . . . 5522 1 581 . 1 1 115 115 VAL H H 1 9.45 0.02 . 1 . . . . . . . . 5522 1 582 . 1 1 115 115 VAL HA H 1 4.56 0.02 . 1 . . . . . . . . 5522 1 583 . 1 1 115 115 VAL C C 13 174.77 0.1 . 1 . . . . . . . . 5522 1 584 . 1 1 115 115 VAL CA C 13 61.86 0.1 . 1 . . . . . . . . 5522 1 585 . 1 1 115 115 VAL CB C 13 32.13 0.1 . 1 . . . . . . . . 5522 1 586 . 1 1 115 115 VAL N N 15 133.17 0.1 . 1 . . . . . . . . 5522 1 587 . 1 1 116 116 SER H H 1 9.11 0.02 . 1 . . . . . . . . 5522 1 588 . 1 1 116 116 SER HA H 1 5.34 0.02 . 1 . . . . . . . . 5522 1 589 . 1 1 116 116 SER C C 13 172.04 0.1 . 1 . . . . . . . . 5522 1 590 . 1 1 116 116 SER CA C 13 57.17 0.1 . 1 . . . . . . . . 5522 1 591 . 1 1 116 116 SER CB C 13 66.81 0.1 . 1 . . . . . . . . 5522 1 592 . 1 1 116 116 SER N N 15 120.43 0.1 . 1 . . . . . . . . 5522 1 593 . 1 1 117 117 VAL H H 1 9.17 0.02 . 1 . . . . . . . . 5522 1 594 . 1 1 117 117 VAL HA H 1 4.79 0.02 . 1 . . . . . . . . 5522 1 595 . 1 1 117 117 VAL C C 13 173.99 0.1 . 1 . . . . . . . . 5522 1 596 . 1 1 117 117 VAL CA C 13 57.55 0.1 . 1 . . . . . . . . 5522 1 597 . 1 1 117 117 VAL CB C 13 33.91 0.1 . 1 . . . . . . . . 5522 1 598 . 1 1 117 117 VAL N N 15 120.92 0.1 . 1 . . . . . . . . 5522 1 599 . 1 1 118 118 ASN H H 1 9.78 0.02 . 1 . . . . . . . . 5522 1 600 . 1 1 118 118 ASN HA H 1 4.20 0.02 . 1 . . . . . . . . 5522 1 601 . 1 1 118 118 ASN C C 13 175.30 0.1 . 1 . . . . . . . . 5522 1 602 . 1 1 118 118 ASN CA C 13 54.02 0.1 . 1 . . . . . . . . 5522 1 603 . 1 1 118 118 ASN CB C 13 35.96 0.1 . 1 . . . . . . . . 5522 1 604 . 1 1 118 118 ASN N N 15 128.11 0.1 . 1 . . . . . . . . 5522 1 605 . 1 1 119 119 LYS H H 1 8.26 0.02 . 1 . . . . . . . . 5522 1 606 . 1 1 119 119 LYS HA H 1 3.58 0.02 . 1 . . . . . . . . 5522 1 607 . 1 1 119 119 LYS C C 13 175.69 0.1 . 1 . . . . . . . . 5522 1 608 . 1 1 119 119 LYS CA C 13 58.57 0.1 . 1 . . . . . . . . 5522 1 609 . 1 1 119 119 LYS CB C 13 30.44 0.1 . 1 . . . . . . . . 5522 1 610 . 1 1 119 119 LYS N N 15 106.74 0.1 . 1 . . . . . . . . 5522 1 611 . 1 1 120 120 GLU H H 1 8.53 0.02 . 1 . . . . . . . . 5522 1 612 . 1 1 120 120 GLU HA H 1 4.67 0.02 . 1 . . . . . . . . 5522 1 613 . 1 1 120 120 GLU C C 13 174.30 0.1 . 1 . . . . . . . . 5522 1 614 . 1 1 120 120 GLU CA C 13 52.99 0.1 . 1 . . . . . . . . 5522 1 615 . 1 1 120 120 GLU CB C 13 29.15 0.1 . 1 . . . . . . . . 5522 1 616 . 1 1 120 120 GLU N N 15 125.06 0.1 . 1 . . . . . . . . 5522 1 617 . 1 1 121 121 PRO C C 13 177.60 0.1 . 1 . . . . . . . . 5522 1 618 . 1 1 121 121 PRO CA C 13 62.90 0.1 . 1 . . . . . . . . 5522 1 619 . 1 1 121 121 PRO CB C 13 31.91 0.1 . 1 . . . . . . . . 5522 1 620 . 1 1 122 122 VAL H H 1 9.20 0.02 . 1 . . . . . . . . 5522 1 621 . 1 1 122 122 VAL HA H 1 4.28 0.02 . 1 . . . . . . . . 5522 1 622 . 1 1 122 122 VAL C C 13 176.60 0.1 . 1 . . . . . . . . 5522 1 623 . 1 1 122 122 VAL CA C 13 62.22 0.1 . 1 . . . . . . . . 5522 1 624 . 1 1 122 122 VAL CB C 13 32.15 0.1 . 1 . . . . . . . . 5522 1 625 . 1 1 122 122 VAL N N 15 124.75 0.1 . 1 . . . . . . . . 5522 1 626 . 1 1 123 123 ALA H H 1 8.89 0.02 . 1 . . . . . . . . 5522 1 627 . 1 1 123 123 ALA HA H 1 4.34 0.02 . 1 . . . . . . . . 5522 1 628 . 1 1 123 123 ALA C C 13 178.45 0.1 . 1 . . . . . . . . 5522 1 629 . 1 1 123 123 ALA CA C 13 54.10 0.1 . 1 . . . . . . . . 5522 1 630 . 1 1 123 123 ALA CB C 13 19.70 0.1 . 1 . . . . . . . . 5522 1 631 . 1 1 123 123 ALA N N 15 132.27 0.1 . 1 . . . . . . . . 5522 1 632 . 1 1 124 124 GLU H H 1 6.86 0.02 . 1 . . . . . . . . 5522 1 633 . 1 1 124 124 GLU HA H 1 4.81 0.02 . 1 . . . . . . . . 5522 1 634 . 1 1 124 124 GLU C C 13 171.95 0.1 . 1 . . . . . . . . 5522 1 635 . 1 1 124 124 GLU CA C 13 53.66 0.1 . 1 . . . . . . . . 5522 1 636 . 1 1 124 124 GLU CB C 13 31.52 0.1 . 1 . . . . . . . . 5522 1 637 . 1 1 124 124 GLU N N 15 114.83 0.1 . 1 . . . . . . . . 5522 1 638 . 1 1 125 125 PRO C C 13 177.16 0.1 . 1 . . . . . . . . 5522 1 639 . 1 1 125 125 PRO CA C 13 62.10 0.1 . 1 . . . . . . . . 5522 1 640 . 1 1 125 125 PRO CB C 13 33.74 0.1 . 1 . . . . . . . . 5522 1 641 . 1 1 126 126 ASP H H 1 9.69 0.02 . 1 . . . . . . . . 5522 1 642 . 1 1 126 126 ASP HA H 1 3.81 0.02 . 1 . . . . . . . . 5522 1 643 . 1 1 126 126 ASP C C 13 175.00 0.1 . 1 . . . . . . . . 5522 1 644 . 1 1 126 126 ASP CA C 13 54.98 0.1 . 1 . . . . . . . . 5522 1 645 . 1 1 126 126 ASP CB C 13 37.72 0.1 . 1 . . . . . . . . 5522 1 646 . 1 1 126 126 ASP N N 15 114.26 0.1 . 1 . . . . . . . . 5522 1 647 . 1 1 127 127 ILE H H 1 8.71 0.02 . 1 . . . . . . . . 5522 1 648 . 1 1 127 127 ILE HA H 1 3.99 0.02 . 1 . . . . . . . . 5522 1 649 . 1 1 127 127 ILE C C 13 176.01 0.1 . 1 . . . . . . . . 5522 1 650 . 1 1 127 127 ILE CA C 13 62.82 0.1 . 1 . . . . . . . . 5522 1 651 . 1 1 127 127 ILE CB C 13 36.78 0.1 . 1 . . . . . . . . 5522 1 652 . 1 1 127 127 ILE N N 15 120.89 0.1 . 1 . . . . . . . . 5522 1 653 . 1 1 128 128 MET H H 1 8.12 0.02 . 1 . . . . . . . . 5522 1 654 . 1 1 128 128 MET HA H 1 4.55 0.02 . 1 . . . . . . . . 5522 1 655 . 1 1 128 128 MET C C 13 174.84 0.1 . 1 . . . . . . . . 5522 1 656 . 1 1 128 128 MET CA C 13 54.98 0.1 . 1 . . . . . . . . 5522 1 657 . 1 1 128 128 MET CB C 13 31.12 0.1 . 1 . . . . . . . . 5522 1 658 . 1 1 128 128 MET N N 15 125.39 0.1 . 1 . . . . . . . . 5522 1 659 . 1 1 129 129 ALA H H 1 8.41 0.02 . 1 . . . . . . . . 5522 1 660 . 1 1 129 129 ALA HA H 1 4.82 0.02 . 1 . . . . . . . . 5522 1 661 . 1 1 129 129 ALA C C 13 177.87 0.1 . 1 . . . . . . . . 5522 1 662 . 1 1 129 129 ALA CA C 13 50.08 0.1 . 1 . . . . . . . . 5522 1 663 . 1 1 129 129 ALA CB C 13 23.23 0.1 . 1 . . . . . . . . 5522 1 664 . 1 1 129 129 ALA N N 15 122.25 0.1 . 1 . . . . . . . . 5522 1 665 . 1 1 130 130 THR H H 1 9.19 0.02 . 1 . . . . . . . . 5522 1 666 . 1 1 130 130 THR HA H 1 3.95 0.02 . 1 . . . . . . . . 5522 1 667 . 1 1 130 130 THR C C 13 176.29 0.1 . 1 . . . . . . . . 5522 1 668 . 1 1 130 130 THR CA C 13 64.58 0.1 . 1 . . . . . . . . 5522 1 669 . 1 1 130 130 THR CB C 13 68.58 0.1 . 1 . . . . . . . . 5522 1 670 . 1 1 130 130 THR N N 15 110.98 0.1 . 1 . . . . . . . . 5522 1 671 . 1 1 131 131 ASN H H 1 7.93 0.02 . 1 . . . . . . . . 5522 1 672 . 1 1 131 131 ASN HA H 1 5.04 0.02 . 1 . . . . . . . . 5522 1 673 . 1 1 131 131 ASN C C 13 173.39 0.1 . 1 . . . . . . . . 5522 1 674 . 1 1 131 131 ASN CA C 13 51.32 0.1 . 1 . . . . . . . . 5522 1 675 . 1 1 131 131 ASN CB C 13 37.11 0.1 . 1 . . . . . . . . 5522 1 676 . 1 1 131 131 ASN N N 15 117.17 0.1 . 1 . . . . . . . . 5522 1 677 . 1 1 132 132 GLY H H 1 6.87 0.02 . 1 . . . . . . . . 5522 1 678 . 1 1 132 132 GLY C C 13 170.03 0.1 . 1 . . . . . . . . 5522 1 679 . 1 1 132 132 GLY CA C 13 46.61 0.1 . 1 . . . . . . . . 5522 1 680 . 1 1 132 132 GLY N N 15 102.56 0.1 . 1 . . . . . . . . 5522 1 681 . 1 1 133 133 VAL H H 1 8.46 0.02 . 1 . . . . . . . . 5522 1 682 . 1 1 133 133 VAL C C 13 170.95 0.1 . 1 . . . . . . . . 5522 1 683 . 1 1 133 133 VAL CA C 13 58.69 0.1 . 1 . . . . . . . . 5522 1 684 . 1 1 133 133 VAL CB C 13 34.79 0.1 . 1 . . . . . . . . 5522 1 685 . 1 1 133 133 VAL N N 15 120.06 0.1 . 1 . . . . . . . . 5522 1 686 . 1 1 134 134 VAL H H 1 9.11 0.02 . 1 . . . . . . . . 5522 1 687 . 1 1 134 134 VAL HA H 1 4.57 0.02 . 1 . . . . . . . . 5522 1 688 . 1 1 134 134 VAL C C 13 173.02 0.1 . 1 . . . . . . . . 5522 1 689 . 1 1 134 134 VAL CA C 13 60.55 0.1 . 1 . . . . . . . . 5522 1 690 . 1 1 134 134 VAL CB C 13 34.36 0.1 . 1 . . . . . . . . 5522 1 691 . 1 1 134 134 VAL N N 15 127.34 0.1 . 1 . . . . . . . . 5522 1 692 . 1 1 135 135 HIS H H 1 8.71 0.02 . 1 . . . . . . . . 5522 1 693 . 1 1 135 135 HIS HA H 1 5.47 0.02 . 1 . . . . . . . . 5522 1 694 . 1 1 135 135 HIS C C 13 175.76 0.1 . 1 . . . . . . . . 5522 1 695 . 1 1 135 135 HIS CA C 13 53.28 0.1 . 1 . . . . . . . . 5522 1 696 . 1 1 135 135 HIS CB C 13 34.19 0.1 . 1 . . . . . . . . 5522 1 697 . 1 1 135 135 HIS N N 15 123.88 0.1 . 1 . . . . . . . . 5522 1 698 . 1 1 136 136 VAL H H 1 8.83 0.02 . 1 . . . . . . . . 5522 1 699 . 1 1 136 136 VAL HA H 1 4.44 0.02 . 1 . . . . . . . . 5522 1 700 . 1 1 136 136 VAL C C 13 176.43 0.1 . 1 . . . . . . . . 5522 1 701 . 1 1 136 136 VAL CA C 13 64.76 0.1 . 1 . . . . . . . . 5522 1 702 . 1 1 136 136 VAL CB C 13 33.15 0.1 . 1 . . . . . . . . 5522 1 703 . 1 1 136 136 VAL N N 15 124.62 0.1 . 1 . . . . . . . . 5522 1 704 . 1 1 137 137 ILE H H 1 8.62 0.02 . 1 . . . . . . . . 5522 1 705 . 1 1 137 137 ILE HA H 1 5.12 0.02 . 1 . . . . . . . . 5522 1 706 . 1 1 137 137 ILE C C 13 175.18 0.1 . 1 . . . . . . . . 5522 1 707 . 1 1 137 137 ILE CA C 13 60.29 0.1 . 1 . . . . . . . . 5522 1 708 . 1 1 137 137 ILE CB C 13 42.51 0.1 . 1 . . . . . . . . 5522 1 709 . 1 1 137 137 ILE N N 15 120.87 0.1 . 1 . . . . . . . . 5522 1 710 . 1 1 138 138 THR H H 1 9.33 0.02 . 1 . . . . . . . . 5522 1 711 . 1 1 138 138 THR HA H 1 4.62 0.02 . 1 . . . . . . . . 5522 1 712 . 1 1 138 138 THR C C 13 173.16 0.1 . 1 . . . . . . . . 5522 1 713 . 1 1 138 138 THR CA C 13 61.12 0.1 . 1 . . . . . . . . 5522 1 714 . 1 1 138 138 THR CB C 13 69.15 0.1 . 1 . . . . . . . . 5522 1 715 . 1 1 138 138 THR N N 15 108.31 0.1 . 1 . . . . . . . . 5522 1 716 . 1 1 139 139 ASN H H 1 7.36 0.02 . 1 . . . . . . . . 5522 1 717 . 1 1 139 139 ASN HA H 1 4.78 0.02 . 1 . . . . . . . . 5522 1 718 . 1 1 139 139 ASN C C 13 172.30 0.1 . 1 . . . . . . . . 5522 1 719 . 1 1 139 139 ASN CA C 13 52.70 0.1 . 1 . . . . . . . . 5522 1 720 . 1 1 139 139 ASN CB C 13 43.15 0.1 . 1 . . . . . . . . 5522 1 721 . 1 1 139 139 ASN N N 15 117.47 0.1 . 1 . . . . . . . . 5522 1 722 . 1 1 140 140 VAL H H 1 8.14 0.02 . 1 . . . . . . . . 5522 1 723 . 1 1 140 140 VAL C C 13 176.84 0.1 . 1 . . . . . . . . 5522 1 724 . 1 1 140 140 VAL CA C 13 62.46 0.1 . 1 . . . . . . . . 5522 1 725 . 1 1 140 140 VAL CB C 13 32.21 0.1 . 1 . . . . . . . . 5522 1 726 . 1 1 140 140 VAL N N 15 118.12 0.1 . 1 . . . . . . . . 5522 1 727 . 1 1 141 141 LEU H H 1 10.88 0.02 . 1 . . . . . . . . 5522 1 728 . 1 1 141 141 LEU HA H 1 4.16 0.02 . 1 . . . . . . . . 5522 1 729 . 1 1 141 141 LEU C C 13 175.71 0.1 . 1 . . . . . . . . 5522 1 730 . 1 1 141 141 LEU CA C 13 55.15 0.1 . 1 . . . . . . . . 5522 1 731 . 1 1 141 141 LEU CB C 13 41.25 0.1 . 1 . . . . . . . . 5522 1 732 . 1 1 141 141 LEU N N 15 131.54 0.1 . 1 . . . . . . . . 5522 1 733 . 1 1 142 142 GLN H H 1 7.81 0.02 . 1 . . . . . . . . 5522 1 734 . 1 1 142 142 GLN HA H 1 4.73 0.02 . 1 . . . . . . . . 5522 1 735 . 1 1 142 142 GLN C C 13 173.22 0.1 . 1 . . . . . . . . 5522 1 736 . 1 1 142 142 GLN CA C 13 52.13 0.1 . 1 . . . . . . . . 5522 1 737 . 1 1 142 142 GLN CB C 13 30.90 0.1 . 1 . . . . . . . . 5522 1 738 . 1 1 142 142 GLN N N 15 115.23 0.1 . 1 . . . . . . . . 5522 1 739 . 1 1 144 144 PRO C C 13 176.79 0.1 . 1 . . . . . . . . 5522 1 740 . 1 1 144 144 PRO CA C 13 63.08 0.1 . 1 . . . . . . . . 5522 1 741 . 1 1 144 144 PRO CB C 13 32.21 0.1 . 1 . . . . . . . . 5522 1 742 . 1 1 145 145 ALA H H 1 8.38 0.02 . 1 . . . . . . . . 5522 1 743 . 1 1 145 145 ALA C C 13 177.80 0.1 . 1 . . . . . . . . 5522 1 744 . 1 1 145 145 ALA CA C 13 52.74 0.1 . 1 . . . . . . . . 5522 1 745 . 1 1 145 145 ALA CB C 13 19.33 0.1 . 1 . . . . . . . . 5522 1 746 . 1 1 145 145 ALA N N 15 123.81 0.1 . 1 . . . . . . . . 5522 1 747 . 1 1 146 146 ASN H H 1 8.29 0.02 . 1 . . . . . . . . 5522 1 748 . 1 1 146 146 ASN C C 13 175.55 0.1 . 1 . . . . . . . . 5522 1 749 . 1 1 146 146 ASN CA C 13 53.25 0.1 . 1 . . . . . . . . 5522 1 750 . 1 1 146 146 ASN CB C 13 38.85 0.1 . 1 . . . . . . . . 5522 1 751 . 1 1 146 146 ASN N N 15 117.89 0.1 . 1 . . . . . . . . 5522 1 stop_ save_