data_18177 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18177 _Entry.Title ; Backbone chemical shift assignments for the reduced form of cVIMP-Cys ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-01-04 _Entry.Accession_date 2012-01-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 'Lea Cecilie' Christensen . . . 18177 2 Kaare Teilum . . . 18177 3 Lars Ellgaard . . . 18177 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Teilum Group' . 18177 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18177 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 241 18177 '15N chemical shifts' 81 18177 '1H chemical shifts' 81 18177 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-02-12 2012-01-04 update BMRB 'update entry citation' 18177 1 . . 2012-06-18 2012-01-04 original author 'original release' 18177 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18176 'cytosolic region of human VIMP (oxidized)' 18177 PDB 2Q2F 'Entry containing crystal structure of residues 52-122 in human VIMP' 18177 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18177 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22700979 _Citation.Full_citation . _Citation.Title 'The human selenoprotein VCP-interacting membrane protein (VIMP) is non-globular and harbors a reductase function in an intrinsically disordered region.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 287 _Citation.Journal_issue 31 _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 26388 _Citation.Page_last 26399 _Citation.Year 2012 _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 'Lea Cecilie' Christensen . . . 18177 1 2 'Njal Winther' Jensen . . . 18177 1 3 Andrea Vala . . . 18177 1 4 Jurate Kamarauskaite . . . 18177 1 5 Linda Johansson . . . 18177 1 6 'Jakob Rahr' Winther . . . 18177 1 7 Kay Hofmann . . . 18177 1 8 Kaare Teilum . . . 18177 1 9 Lars Ellgaard . . . 18177 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18177 _Assembly.ID 1 _Assembly.Name 'cytosolic region of human VIMP' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 cVIMP-Cys 1 $cVIMP-Cys_red A . yes native no no . . . 18177 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cVIMP-Cys_red _Entity.Sf_category entity _Entity.Sf_framecode cVIMP-Cys_red _Entity.Entry_ID 18177 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cVIMP-Cys_red _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 ; MQKLSARLRALRQRQLDRAA AAVEPDVVVKRQEALAAARL KMQEELNAQVEKHKEKLKQL EEEKRRQKIEMWDSMQEGKS YKGNAKKPQEEDSPGPSTSS VLKRKSDRKPLRGGGYNPLS GEGGGACSWRPGRRGPSSGG CG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 2-142 in the sequence represent residues 49-189 in human VIMP (SelS)' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 142 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment cVIMP-Cys _Entity.Mutation U188C _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 2015-11-25 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 18176 . cVIMP-Cys_ox . . . . . 100.00 142 100.00 100.00 1.91e-94 . . . . 18177 1 2 no GB AAF67483 . "AD-015 protein [Homo sapiens]" . . . . . 88.03 204 99.20 99.20 5.81e-79 . . . . 18177 1 3 no GB AAH05840 . "Selenoprotein S [Homo sapiens]" . . . . . 100.00 189 98.59 98.59 5.00e-92 . . . . 18177 1 4 no GB AAI07775 . "Selenoprotein S [Homo sapiens]" . . . . . 100.00 189 98.59 98.59 5.00e-92 . . . . 18177 1 5 no GB AAK15708 . "hypothetical protein SBBI8 [Homo sapiens]" . . . . . 98.59 187 99.29 99.29 1.75e-91 . . . . 18177 1 6 no GB AAP85541 . "selenoprotein S [Homo sapiens]" . . . . . 100.00 189 98.59 98.59 5.00e-92 . . . . 18177 1 7 no REF NP_001108228 . "selenoprotein S [Pan troglodytes]" . . . . . 100.00 189 97.89 98.59 1.26e-91 . . . . 18177 1 8 no REF NP_001186934 . "selenoprotein S [Pongo abelii]" . . . . . 100.70 190 97.20 97.20 1.77e-89 . . . . 18177 1 9 no REF NP_060915 . "selenoprotein S isoform 2 [Homo sapiens]" . . . . . 100.00 189 98.59 98.59 5.00e-92 . . . . 18177 1 10 no REF NP_982298 . "selenoprotein S isoform 1 [Homo sapiens]" . . . . . 98.59 187 99.29 99.29 1.75e-91 . . . . 18177 1 11 no REF XP_003281631 . "PREDICTED: selenoprotein S [Nomascus leucogenys]" . . . . . 98.59 187 97.86 99.29 3.05e-90 . . . . 18177 1 12 no SP Q9BQE4 . "RecName: Full=Selenoprotein S; Short=SelS; AltName: Full=VCP-interacting membrane protein" . . . . . 100.00 189 98.59 98.59 5.00e-92 . . . . 18177 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 48 MET . 18177 1 2 49 GLN . 18177 1 3 50 LYS . 18177 1 4 51 LEU . 18177 1 5 52 SER . 18177 1 6 53 ALA . 18177 1 7 54 ARG . 18177 1 8 55 LEU . 18177 1 9 56 ARG . 18177 1 10 57 ALA . 18177 1 11 58 LEU . 18177 1 12 59 ARG . 18177 1 13 60 GLN . 18177 1 14 61 ARG . 18177 1 15 62 GLN . 18177 1 16 63 LEU . 18177 1 17 64 ASP . 18177 1 18 65 ARG . 18177 1 19 66 ALA . 18177 1 20 67 ALA . 18177 1 21 68 ALA . 18177 1 22 69 ALA . 18177 1 23 70 VAL . 18177 1 24 71 GLU . 18177 1 25 72 PRO . 18177 1 26 73 ASP . 18177 1 27 74 VAL . 18177 1 28 75 VAL . 18177 1 29 76 VAL . 18177 1 30 77 LYS . 18177 1 31 78 ARG . 18177 1 32 79 GLN . 18177 1 33 80 GLU . 18177 1 34 81 ALA . 18177 1 35 82 LEU . 18177 1 36 83 ALA . 18177 1 37 84 ALA . 18177 1 38 85 ALA . 18177 1 39 86 ARG . 18177 1 40 87 LEU . 18177 1 41 88 LYS . 18177 1 42 89 MET . 18177 1 43 90 GLN . 18177 1 44 91 GLU . 18177 1 45 92 GLU . 18177 1 46 93 LEU . 18177 1 47 94 ASN . 18177 1 48 95 ALA . 18177 1 49 96 GLN . 18177 1 50 97 VAL . 18177 1 51 98 GLU . 18177 1 52 99 LYS . 18177 1 53 100 HIS . 18177 1 54 101 LYS . 18177 1 55 102 GLU . 18177 1 56 103 LYS . 18177 1 57 104 LEU . 18177 1 58 105 LYS . 18177 1 59 106 GLN . 18177 1 60 107 LEU . 18177 1 61 108 GLU . 18177 1 62 109 GLU . 18177 1 63 110 GLU . 18177 1 64 111 LYS . 18177 1 65 112 ARG . 18177 1 66 113 ARG . 18177 1 67 114 GLN . 18177 1 68 115 LYS . 18177 1 69 116 ILE . 18177 1 70 117 GLU . 18177 1 71 118 MET . 18177 1 72 119 TRP . 18177 1 73 120 ASP . 18177 1 74 121 SER . 18177 1 75 122 MET . 18177 1 76 123 GLN . 18177 1 77 124 GLU . 18177 1 78 125 GLY . 18177 1 79 126 LYS . 18177 1 80 127 SER . 18177 1 81 128 TYR . 18177 1 82 129 LYS . 18177 1 83 130 GLY . 18177 1 84 131 ASN . 18177 1 85 132 ALA . 18177 1 86 133 LYS . 18177 1 87 134 LYS . 18177 1 88 135 PRO . 18177 1 89 136 GLN . 18177 1 90 137 GLU . 18177 1 91 138 GLU . 18177 1 92 139 ASP . 18177 1 93 140 SER . 18177 1 94 141 PRO . 18177 1 95 142 GLY . 18177 1 96 143 PRO . 18177 1 97 144 SER . 18177 1 98 145 THR . 18177 1 99 146 SER . 18177 1 100 147 SER . 18177 1 101 148 VAL . 18177 1 102 149 LEU . 18177 1 103 150 LYS . 18177 1 104 151 ARG . 18177 1 105 152 LYS . 18177 1 106 153 SER . 18177 1 107 154 ASP . 18177 1 108 155 ARG . 18177 1 109 156 LYS . 18177 1 110 157 PRO . 18177 1 111 158 LEU . 18177 1 112 159 ARG . 18177 1 113 160 GLY . 18177 1 114 161 GLY . 18177 1 115 162 GLY . 18177 1 116 163 TYR . 18177 1 117 164 ASN . 18177 1 118 165 PRO . 18177 1 119 166 LEU . 18177 1 120 167 SER . 18177 1 121 168 GLY . 18177 1 122 169 GLU . 18177 1 123 170 GLY . 18177 1 124 171 GLY . 18177 1 125 172 GLY . 18177 1 126 173 ALA . 18177 1 127 174 CYS . 18177 1 128 175 SER . 18177 1 129 176 TRP . 18177 1 130 177 ARG . 18177 1 131 178 PRO . 18177 1 132 179 GLY . 18177 1 133 180 ARG . 18177 1 134 181 ARG . 18177 1 135 182 GLY . 18177 1 136 183 PRO . 18177 1 137 184 SER . 18177 1 138 185 SER . 18177 1 139 186 GLY . 18177 1 140 187 GLY . 18177 1 141 188 CYS . 18177 1 142 189 GLY . 18177 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 18177 1 . GLN 2 2 18177 1 . LYS 3 3 18177 1 . LEU 4 4 18177 1 . SER 5 5 18177 1 . ALA 6 6 18177 1 . ARG 7 7 18177 1 . LEU 8 8 18177 1 . ARG 9 9 18177 1 . ALA 10 10 18177 1 . LEU 11 11 18177 1 . ARG 12 12 18177 1 . GLN 13 13 18177 1 . ARG 14 14 18177 1 . GLN 15 15 18177 1 . LEU 16 16 18177 1 . ASP 17 17 18177 1 . ARG 18 18 18177 1 . ALA 19 19 18177 1 . ALA 20 20 18177 1 . ALA 21 21 18177 1 . ALA 22 22 18177 1 . VAL 23 23 18177 1 . GLU 24 24 18177 1 . PRO 25 25 18177 1 . ASP 26 26 18177 1 . VAL 27 27 18177 1 . VAL 28 28 18177 1 . VAL 29 29 18177 1 . LYS 30 30 18177 1 . ARG 31 31 18177 1 . GLN 32 32 18177 1 . GLU 33 33 18177 1 . ALA 34 34 18177 1 . LEU 35 35 18177 1 . ALA 36 36 18177 1 . ALA 37 37 18177 1 . ALA 38 38 18177 1 . ARG 39 39 18177 1 . LEU 40 40 18177 1 . LYS 41 41 18177 1 . MET 42 42 18177 1 . GLN 43 43 18177 1 . GLU 44 44 18177 1 . GLU 45 45 18177 1 . LEU 46 46 18177 1 . ASN 47 47 18177 1 . ALA 48 48 18177 1 . GLN 49 49 18177 1 . VAL 50 50 18177 1 . GLU 51 51 18177 1 . LYS 52 52 18177 1 . HIS 53 53 18177 1 . LYS 54 54 18177 1 . GLU 55 55 18177 1 . LYS 56 56 18177 1 . LEU 57 57 18177 1 . LYS 58 58 18177 1 . GLN 59 59 18177 1 . LEU 60 60 18177 1 . GLU 61 61 18177 1 . GLU 62 62 18177 1 . GLU 63 63 18177 1 . LYS 64 64 18177 1 . ARG 65 65 18177 1 . ARG 66 66 18177 1 . GLN 67 67 18177 1 . LYS 68 68 18177 1 . ILE 69 69 18177 1 . GLU 70 70 18177 1 . MET 71 71 18177 1 . TRP 72 72 18177 1 . ASP 73 73 18177 1 . SER 74 74 18177 1 . MET 75 75 18177 1 . GLN 76 76 18177 1 . GLU 77 77 18177 1 . GLY 78 78 18177 1 . LYS 79 79 18177 1 . SER 80 80 18177 1 . TYR 81 81 18177 1 . LYS 82 82 18177 1 . GLY 83 83 18177 1 . ASN 84 84 18177 1 . ALA 85 85 18177 1 . LYS 86 86 18177 1 . LYS 87 87 18177 1 . PRO 88 88 18177 1 . GLN 89 89 18177 1 . GLU 90 90 18177 1 . GLU 91 91 18177 1 . ASP 92 92 18177 1 . SER 93 93 18177 1 . PRO 94 94 18177 1 . GLY 95 95 18177 1 . PRO 96 96 18177 1 . SER 97 97 18177 1 . THR 98 98 18177 1 . SER 99 99 18177 1 . SER 100 100 18177 1 . VAL 101 101 18177 1 . LEU 102 102 18177 1 . LYS 103 103 18177 1 . ARG 104 104 18177 1 . LYS 105 105 18177 1 . SER 106 106 18177 1 . ASP 107 107 18177 1 . ARG 108 108 18177 1 . LYS 109 109 18177 1 . PRO 110 110 18177 1 . LEU 111 111 18177 1 . ARG 112 112 18177 1 . GLY 113 113 18177 1 . GLY 114 114 18177 1 . GLY 115 115 18177 1 . TYR 116 116 18177 1 . ASN 117 117 18177 1 . PRO 118 118 18177 1 . LEU 119 119 18177 1 . SER 120 120 18177 1 . GLY 121 121 18177 1 . GLU 122 122 18177 1 . GLY 123 123 18177 1 . GLY 124 124 18177 1 . GLY 125 125 18177 1 . ALA 126 126 18177 1 . CYS 127 127 18177 1 . SER 128 128 18177 1 . TRP 129 129 18177 1 . ARG 130 130 18177 1 . PRO 131 131 18177 1 . GLY 132 132 18177 1 . ARG 133 133 18177 1 . ARG 134 134 18177 1 . GLY 135 135 18177 1 . PRO 136 136 18177 1 . SER 137 137 18177 1 . SER 138 138 18177 1 . GLY 139 139 18177 1 . GLY 140 140 18177 1 . CYS 141 141 18177 1 . GLY 142 142 18177 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 18177 _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 $cVIMP-Cys_red . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18177 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 18177 _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 $cVIMP-Cys_red . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pLE358 . . . . . . 18177 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_cVIMP-Cys_red_sample _Sample.Sf_category sample _Sample.Sf_framecode cVIMP-Cys_red_sample _Sample.Entry_ID 18177 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18177 1 2 DSS 'natural abundance' . . . . . . 1 . . % . . . . 18177 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18177 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 18177 1 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 18177 1 6 cVIMP-Cys '[U-100% 13C; U-100% 15N]' . . 1 $cVIMP-Cys_red . . 265 . . uM . . . . 18177 1 7 TCEP 'natural abundance' . . . . . . 10 . . mM . . . . 18177 1 8 'sodium azide' 'natural abundance' . . . . . . 1 . . % . . . . 18177 1 9 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18177 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18177 _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 . pH 18177 1 pressure 1 . atm 18177 1 temperature 273 . K 18177 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18177 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18177 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18177 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18177 _Software.ID 2 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18177 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18177 2 stop_ save_ save_CCPN-analysis _Software.Sf_category software _Software.Sf_framecode CCPN-analysis _Software.Entry_ID 18177 _Software.ID 3 _Software.Name CCPN-analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18177 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18177 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18177 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18177 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18177 _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 spectrometer_1 Varian INOVA . 800 . . . 18177 1 2 spectrometer_2 Varian INOVA . 750 . . . 18177 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 18177 _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 1H-15N HSQC' no . . . . . . . . . . 1 $cVIMP-Cys_red_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18177 1 2 '3D HNCO' no . . . . . . . . . . 1 $cVIMP-Cys_red_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18177 1 3 '3D HNCA' no . . . . . . . . . . 1 $cVIMP-Cys_red_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18177 1 4 '3D HNN' no . . . . . . . . . . 1 $cVIMP-Cys_red_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18177 1 5 '3D HNCACB' no . . . . . . . . . . 1 $cVIMP-Cys_red_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18177 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $cVIMP-Cys_red_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18177 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18177 _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 0.00 na indirect 0.251449530 . . . . . . . . . 18177 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18177 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18177 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_assigned_chem_shift_list_cVIMP-Cys_red _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_cVIMP-Cys_red _Assigned_chem_shift_list.Entry_ID 18177 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 1H-15N HSQC' . . . 18177 1 2 '3D HNCO' . . . 18177 1 3 '3D HNCA' . . . 18177 1 4 '3D HNN' . . . 18177 1 5 '3D HNCACB' . . . 18177 1 6 '3D CBCA(CO)NH' . . . 18177 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 2 2 GLN C C 13 175.670 0.080 . 1 . . . . 49 Q C . 18177 1 2 . 1 1 2 2 GLN CA C 13 55.878 0.028 . 1 . . . . 49 Q CA . 18177 1 3 . 1 1 3 3 LYS H H 1 8.763 0.001 . 1 . . . . 50 K HN . 18177 1 4 . 1 1 3 3 LYS C C 13 176.707 0.080 . 1 . . . . 50 K C . 18177 1 5 . 1 1 3 3 LYS CA C 13 56.572 0.014 . 1 . . . . 50 K CA . 18177 1 6 . 1 1 3 3 LYS CB C 13 33.091 0.006 . 1 . . . . 50 K CB . 18177 1 7 . 1 1 3 3 LYS N N 15 124.709 0.019 . 1 . . . . 50 K N . 18177 1 8 . 1 1 4 4 LEU H H 1 8.593 0.001 . 1 . . . . 51 L HN . 18177 1 9 . 1 1 4 4 LEU C C 13 177.491 0.080 . 1 . . . . 51 L C . 18177 1 10 . 1 1 4 4 LEU CA C 13 55.558 0.011 . 1 . . . . 51 L CA . 18177 1 11 . 1 1 4 4 LEU CB C 13 42.899 0.080 . 1 . . . . 51 L CB . 18177 1 12 . 1 1 4 4 LEU N N 15 124.717 0.029 . 1 . . . . 51 L N . 18177 1 13 . 1 1 5 5 SER H H 1 8.337 0.003 . 1 . . . . 52 S HN . 18177 1 14 . 1 1 5 5 SER C C 13 175.022 0.080 . 1 . . . . 52 S C . 18177 1 15 . 1 1 5 5 SER CA C 13 58.356 0.024 . 1 . . . . 52 S CA . 18177 1 16 . 1 1 5 5 SER CB C 13 63.914 0.008 . 1 . . . . 52 S CB . 18177 1 17 . 1 1 5 5 SER N N 15 117.500 0.041 . 1 . . . . 52 S N . 18177 1 18 . 1 1 6 6 ALA H H 1 8.713 0.003 . 1 . . . . 53 A HN . 18177 1 19 . 1 1 6 6 ALA C C 13 180.329 0.080 . 1 . . . . 53 A C . 18177 1 20 . 1 1 6 6 ALA CA C 13 55.071 0.039 . 1 . . . . 53 A CA . 18177 1 21 . 1 1 6 6 ALA CB C 13 18.272 0.023 . 1 . . . . 53 A CB . 18177 1 22 . 1 1 6 6 ALA N N 15 125.661 0.057 . 1 . . . . 53 A N . 18177 1 23 . 1 1 7 7 ARG H H 1 8.511 0.004 . 1 . . . . 54 R HN . 18177 1 24 . 1 1 7 7 ARG C C 13 178.641 0.080 . 1 . . . . 54 R C . 18177 1 25 . 1 1 7 7 ARG CA C 13 58.801 0.036 . 1 . . . . 54 R CA . 18177 1 26 . 1 1 7 7 ARG CB C 13 30.414 0.009 . 1 . . . . 54 R CB . 18177 1 27 . 1 1 7 7 ARG N N 15 119.604 0.032 . 1 . . . . 54 R N . 18177 1 28 . 1 1 8 8 LEU H H 1 8.011 0.006 . 1 . . . . 55 L HN . 18177 1 29 . 1 1 8 8 LEU C C 13 179.670 0.080 . 1 . . . . 55 L C . 18177 1 30 . 1 1 8 8 LEU CA C 13 57.310 0.074 . 1 . . . . 55 L CA . 18177 1 31 . 1 1 8 8 LEU CB C 13 41.670 0.012 . 1 . . . . 55 L CB . 18177 1 32 . 1 1 8 8 LEU N N 15 120.996 0.036 . 1 . . . . 55 L N . 18177 1 33 . 1 1 9 9 ARG H H 1 8.572 0.005 . 1 . . . . 56 R HN . 18177 1 34 . 1 1 9 9 ARG C C 13 178.510 0.080 . 1 . . . . 56 R C . 18177 1 35 . 1 1 9 9 ARG CA C 13 59.354 0.045 . 1 . . . . 56 R CA . 18177 1 36 . 1 1 9 9 ARG CB C 13 30.239 0.015 . 1 . . . . 56 R CB . 18177 1 37 . 1 1 9 9 ARG N N 15 121.307 0.015 . 1 . . . . 56 R N . 18177 1 38 . 1 1 10 10 ALA H H 1 8.061 0.005 . 1 . . . . 57 A HN . 18177 1 39 . 1 1 10 10 ALA C C 13 180.015 0.080 . 1 . . . . 57 A C . 18177 1 40 . 1 1 10 10 ALA CA C 13 54.533 0.016 . 1 . . . . 57 A CA . 18177 1 41 . 1 1 10 10 ALA CB C 13 18.121 0.009 . 1 . . . . 57 A CB . 18177 1 42 . 1 1 10 10 ALA N N 15 122.438 0.075 . 1 . . . . 57 A N . 18177 1 43 . 1 1 11 11 LEU H H 1 7.955 0.008 . 1 . . . . 58 L HN . 18177 1 44 . 1 1 11 11 LEU C C 13 179.131 0.080 . 1 . . . . 58 L C . 18177 1 45 . 1 1 11 11 LEU CA C 13 57.594 0.034 . 1 . . . . 58 L CA . 18177 1 46 . 1 1 11 11 LEU CB C 13 42.107 0.014 . 1 . . . . 58 L CB . 18177 1 47 . 1 1 11 11 LEU N N 15 120.475 0.033 . 1 . . . . 58 L N . 18177 1 48 . 1 1 12 12 ARG H H 1 8.155 0.007 . 1 . . . . 59 R HN . 18177 1 49 . 1 1 12 12 ARG C C 13 178.217 0.080 . 1 . . . . 59 R C . 18177 1 50 . 1 1 12 12 ARG CA C 13 58.205 0.029 . 1 . . . . 59 R CA . 18177 1 51 . 1 1 12 12 ARG CB C 13 29.933 0.009 . 1 . . . . 59 R CB . 18177 1 52 . 1 1 12 12 ARG N N 15 120.082 0.054 . 1 . . . . 59 R N . 18177 1 53 . 1 1 13 13 GLN H H 1 8.191 0.006 . 1 . . . . 60 Q HN . 18177 1 54 . 1 1 13 13 GLN C C 13 177.303 0.080 . 1 . . . . 60 Q C . 18177 1 55 . 1 1 13 13 GLN CA C 13 57.765 0.048 . 1 . . . . 60 Q CA . 18177 1 56 . 1 1 13 13 GLN CB C 13 28.612 0.020 . 1 . . . . 60 Q CB . 18177 1 57 . 1 1 13 13 GLN N N 15 119.638 0.053 . 1 . . . . 60 Q N . 18177 1 58 . 1 1 14 14 ARG H H 1 8.140 0.009 . 1 . . . . 61 R HN . 18177 1 59 . 1 1 14 14 ARG C C 13 178.366 0.080 . 1 . . . . 61 R C . 18177 1 60 . 1 1 14 14 ARG CA C 13 58.543 0.042 . 1 . . . . 61 R CA . 18177 1 61 . 1 1 14 14 ARG CB C 13 30.337 0.008 . 1 . . . . 61 R CB . 18177 1 62 . 1 1 14 14 ARG N N 15 119.613 0.077 . 1 . . . . 61 R N . 18177 1 63 . 1 1 15 15 GLN H H 1 8.065 0.014 . 1 . . . . 62 Q HN . 18177 1 64 . 1 1 15 15 GLN C C 13 178.232 0.080 . 1 . . . . 62 Q C . 18177 1 65 . 1 1 15 15 GLN CA C 13 57.877 0.047 . 1 . . . . 62 Q CA . 18177 1 66 . 1 1 15 15 GLN CB C 13 28.461 0.001 . 1 . . . . 62 Q CB . 18177 1 67 . 1 1 15 15 GLN N N 15 119.309 0.093 . 1 . . . . 62 Q N . 18177 1 68 . 1 1 16 16 LEU H H 1 8.196 0.007 . 1 . . . . 63 L HN . 18177 1 69 . 1 1 16 16 LEU C C 13 179.089 0.080 . 1 . . . . 63 L C . 18177 1 70 . 1 1 16 16 LEU CA C 13 57.061 0.064 . 1 . . . . 63 L CA . 18177 1 71 . 1 1 16 16 LEU CB C 13 41.768 0.026 . 1 . . . . 63 L CB . 18177 1 72 . 1 1 16 16 LEU N N 15 122.306 0.046 . 1 . . . . 63 L N . 18177 1 73 . 1 1 17 17 ASP H H 1 8.591 0.004 . 1 . . . . 64 D HN . 18177 1 74 . 1 1 17 17 ASP C C 13 178.011 0.080 . 1 . . . . 64 D C . 18177 1 75 . 1 1 17 17 ASP CA C 13 56.053 0.049 . 1 . . . . 64 D CA . 18177 1 76 . 1 1 17 17 ASP CB C 13 40.396 0.025 . 1 . . . . 64 D CB . 18177 1 77 . 1 1 17 17 ASP N N 15 121.147 0.040 . 1 . . . . 64 D N . 18177 1 78 . 1 1 18 18 ARG H H 1 8.184 0.006 . 1 . . . . 65 R HN . 18177 1 79 . 1 1 18 18 ARG C C 13 177.641 0.080 . 1 . . . . 65 R C . 18177 1 80 . 1 1 18 18 ARG CA C 13 57.738 0.031 . 1 . . . . 65 R CA . 18177 1 81 . 1 1 18 18 ARG CB C 13 30.408 0.026 . 1 . . . . 65 R CB . 18177 1 82 . 1 1 18 18 ARG N N 15 121.026 0.071 . 1 . . . . 65 R N . 18177 1 83 . 1 1 19 19 ALA H H 1 8.105 0.013 . 1 . . . . 66 A HN . 18177 1 84 . 1 1 19 19 ALA C C 13 178.717 0.080 . 1 . . . . 66 A C . 18177 1 85 . 1 1 19 19 ALA CA C 13 53.587 0.030 . 1 . . . . 66 A CA . 18177 1 86 . 1 1 19 19 ALA CB C 13 18.637 0.006 . 1 . . . . 66 A CB . 18177 1 87 . 1 1 19 19 ALA N N 15 123.353 0.072 . 1 . . . . 66 A N . 18177 1 88 . 1 1 20 20 ALA H H 1 8.099 0.007 . 1 . . . . 67 A HN . 18177 1 89 . 1 1 20 20 ALA C C 13 178.226 0.080 . 1 . . . . 67 A C . 18177 1 90 . 1 1 20 20 ALA CA C 13 53.127 0.034 . 1 . . . . 67 A CA . 18177 1 91 . 1 1 20 20 ALA CB C 13 18.813 0.015 . 1 . . . . 67 A CB . 18177 1 92 . 1 1 20 20 ALA N N 15 121.850 0.082 . 1 . . . . 67 A N . 18177 1 93 . 1 1 21 21 ALA H H 1 7.999 0.011 . 1 . . . . 68 A HN . 18177 1 94 . 1 1 21 21 ALA C C 13 177.681 0.080 . 1 . . . . 68 A C . 18177 1 95 . 1 1 21 21 ALA CA C 13 52.608 0.037 . 1 . . . . 68 A CA . 18177 1 96 . 1 1 21 21 ALA CB C 13 19.050 0.031 . 1 . . . . 68 A CB . 18177 1 97 . 1 1 21 21 ALA N N 15 121.862 0.089 . 1 . . . . 68 A N . 18177 1 98 . 1 1 22 22 ALA H H 1 8.060 0.011 . 1 . . . . 69 A HN . 18177 1 99 . 1 1 22 22 ALA C C 13 177.677 0.080 . 1 . . . . 69 A C . 18177 1 100 . 1 1 22 22 ALA CA C 13 52.537 0.016 . 1 . . . . 69 A CA . 18177 1 101 . 1 1 22 22 ALA CB C 13 19.153 0.017 . 1 . . . . 69 A CB . 18177 1 102 . 1 1 22 22 ALA N N 15 122.643 0.065 . 1 . . . . 69 A N . 18177 1 103 . 1 1 23 23 VAL H H 1 8.042 0.007 . 1 . . . . 70 V HN . 18177 1 104 . 1 1 23 23 VAL C C 13 176.141 0.080 . 1 . . . . 70 V C . 18177 1 105 . 1 1 23 23 VAL CA C 13 61.949 0.018 . 1 . . . . 70 V CA . 18177 1 106 . 1 1 23 23 VAL CB C 13 32.884 0.049 . 1 . . . . 70 V CB . 18177 1 107 . 1 1 23 23 VAL N N 15 119.065 0.057 . 1 . . . . 70 V N . 18177 1 108 . 1 1 24 24 GLU H H 1 8.590 0.003 . 1 . . . . 71 E HN . 18177 1 109 . 1 1 24 24 GLU CA C 13 54.583 0.006 . 1 . . . . 71 E CA . 18177 1 110 . 1 1 24 24 GLU CB C 13 29.730 0.080 . 1 . . . . 71 E CB . 18177 1 111 . 1 1 24 24 GLU N N 15 126.800 0.026 . 1 . . . . 71 E N . 18177 1 112 . 1 1 76 76 GLN C C 13 176.450 0.080 . 1 . . . . 123 Q C . 18177 1 113 . 1 1 76 76 GLN CA C 13 56.147 0.093 . 1 . . . . 123 Q CA . 18177 1 114 . 1 1 77 77 GLU H H 1 8.381 0.007 . 1 . . . . 124 E HN . 18177 1 115 . 1 1 77 77 GLU C C 13 177.338 0.080 . 1 . . . . 124 E C . 18177 1 116 . 1 1 77 77 GLU CA C 13 57.164 0.016 . 1 . . . . 124 E CA . 18177 1 117 . 1 1 77 77 GLU CB C 13 30.120 0.073 . 1 . . . . 124 E CB . 18177 1 118 . 1 1 77 77 GLU N N 15 121.407 0.051 . 1 . . . . 124 E N . 18177 1 119 . 1 1 78 78 GLY H H 1 8.514 0.005 . 1 . . . . 125 G HN . 18177 1 120 . 1 1 78 78 GLY C C 13 174.520 0.080 . 1 . . . . 125 G C . 18177 1 121 . 1 1 78 78 GLY CA C 13 45.562 0.020 . 1 . . . . 125 G CA . 18177 1 122 . 1 1 78 78 GLY N N 15 109.924 0.045 . 1 . . . . 125 G N . 18177 1 123 . 1 1 79 79 LYS H H 1 8.159 0.004 . 1 . . . . 126 K HN . 18177 1 124 . 1 1 79 79 LYS C C 13 176.764 0.080 . 1 . . . . 126 K C . 18177 1 125 . 1 1 79 79 LYS CA C 13 56.382 0.014 . 1 . . . . 126 K CA . 18177 1 126 . 1 1 79 79 LYS CB C 13 33.153 0.036 . 1 . . . . 126 K CB . 18177 1 127 . 1 1 79 79 LYS N N 15 120.626 0.045 . 1 . . . . 126 K N . 18177 1 128 . 1 1 80 80 SER H H 1 8.396 0.002 . 1 . . . . 127 S HN . 18177 1 129 . 1 1 80 80 SER C C 13 174.198 0.080 . 1 . . . . 127 S C . 18177 1 130 . 1 1 80 80 SER CA C 13 58.290 0.071 . 1 . . . . 127 S CA . 18177 1 131 . 1 1 80 80 SER CB C 13 63.777 0.026 . 1 . . . . 127 S CB . 18177 1 132 . 1 1 80 80 SER N N 15 116.383 0.096 . 1 . . . . 127 S N . 18177 1 133 . 1 1 81 81 TYR H H 1 8.348 0.002 . 1 . . . . 128 Y HN . 18177 1 134 . 1 1 81 81 TYR C C 13 175.869 0.080 . 1 . . . . 128 Y C . 18177 1 135 . 1 1 81 81 TYR CA C 13 58.129 0.004 . 1 . . . . 128 Y CA . 18177 1 136 . 1 1 81 81 TYR CB C 13 38.826 0.080 . 1 . . . . 128 Y CB . 18177 1 137 . 1 1 81 81 TYR N N 15 122.960 0.041 . 1 . . . . 128 Y N . 18177 1 138 . 1 1 82 82 LYS H H 1 8.390 0.001 . 1 . . . . 129 K HN . 18177 1 139 . 1 1 82 82 LYS C C 13 176.811 0.080 . 1 . . . . 129 K C . 18177 1 140 . 1 1 82 82 LYS CA C 13 56.208 0.015 . 1 . . . . 129 K CA . 18177 1 141 . 1 1 82 82 LYS CB C 13 32.974 0.023 . 1 . . . . 129 K CB . 18177 1 142 . 1 1 82 82 LYS N N 15 124.504 0.011 . 1 . . . . 129 K N . 18177 1 143 . 1 1 83 83 GLY H H 1 7.790 0.010 . 1 . . . . 130 G HN . 18177 1 144 . 1 1 83 83 GLY C C 13 173.732 0.080 . 1 . . . . 130 G C . 18177 1 145 . 1 1 83 83 GLY CA C 13 45.356 0.007 . 1 . . . . 130 G CA . 18177 1 146 . 1 1 83 83 GLY N N 15 109.129 0.037 . 1 . . . . 130 G N . 18177 1 147 . 1 1 84 84 ASN H H 1 8.433 0.004 . 1 . . . . 131 N HN . 18177 1 148 . 1 1 84 84 ASN C C 13 175.168 0.080 . 1 . . . . 131 N C . 18177 1 149 . 1 1 84 84 ASN CA C 13 53.018 0.015 . 1 . . . . 131 N CA . 18177 1 150 . 1 1 84 84 ASN CB C 13 39.008 0.049 . 1 . . . . 131 N CB . 18177 1 151 . 1 1 84 84 ASN N N 15 118.716 0.046 . 1 . . . . 131 N N . 18177 1 152 . 1 1 85 85 ALA H H 1 8.395 0.001 . 1 . . . . 132 A HN . 18177 1 153 . 1 1 85 85 ALA C C 13 177.652 0.080 . 1 . . . . 132 A C . 18177 1 154 . 1 1 85 85 ALA CA C 13 52.676 0.026 . 1 . . . . 132 A CA . 18177 1 155 . 1 1 85 85 ALA CB C 13 19.318 0.034 . 1 . . . . 132 A CB . 18177 1 156 . 1 1 85 85 ALA N N 15 124.626 0.059 . 1 . . . . 132 A N . 18177 1 157 . 1 1 86 86 LYS H H 1 8.413 0.002 . 1 . . . . 133 K HN . 18177 1 158 . 1 1 86 86 LYS C C 13 176.483 0.080 . 1 . . . . 133 K C . 18177 1 159 . 1 1 86 86 LYS CA C 13 56.072 0.016 . 1 . . . . 133 K CA . 18177 1 160 . 1 1 86 86 LYS CB C 13 33.125 0.008 . 1 . . . . 133 K CB . 18177 1 161 . 1 1 86 86 LYS N N 15 121.032 0.049 . 1 . . . . 133 K N . 18177 1 162 . 1 1 87 87 LYS H H 1 8.500 0.001 . 1 . . . . 134 K HN . 18177 1 163 . 1 1 87 87 LYS CA C 13 54.341 0.003 . 1 . . . . 134 K CA . 18177 1 164 . 1 1 87 87 LYS CB C 13 32.527 0.080 . 1 . . . . 134 K CB . 18177 1 165 . 1 1 87 87 LYS N N 15 124.802 0.046 . 1 . . . . 134 K N . 18177 1 166 . 1 1 88 88 PRO C C 13 176.964 0.080 . 1 . . . . 135 P C . 18177 1 167 . 1 1 88 88 PRO CA C 13 63.286 0.013 . 1 . . . . 135 P CA . 18177 1 168 . 1 1 88 88 PRO CB C 13 32.193 0.007 . 1 . . . . 135 P CB . 18177 1 169 . 1 1 89 89 GLN H H 1 8.678 0.001 . 1 . . . . 136 Q HN . 18177 1 170 . 1 1 89 89 GLN C C 13 176.180 0.080 . 1 . . . . 136 Q C . 18177 1 171 . 1 1 89 89 GLN CA C 13 55.995 0.027 . 1 . . . . 136 Q CA . 18177 1 172 . 1 1 89 89 GLN CB C 13 29.511 0.007 . 1 . . . . 136 Q CB . 18177 1 173 . 1 1 89 89 GLN N N 15 120.897 0.028 . 1 . . . . 136 Q N . 18177 1 174 . 1 1 90 90 GLU H H 1 8.640 0.001 . 1 . . . . 137 E HN . 18177 1 175 . 1 1 90 90 GLU C C 13 176.594 0.080 . 1 . . . . 137 E C . 18177 1 176 . 1 1 90 90 GLU CA C 13 56.649 0.005 . 1 . . . . 137 E CA . 18177 1 177 . 1 1 90 90 GLU CB C 13 30.432 0.014 . 1 . . . . 137 E CB . 18177 1 178 . 1 1 90 90 GLU N N 15 122.807 0.088 . 1 . . . . 137 E N . 18177 1 179 . 1 1 91 91 GLU H H 1 8.627 0.001 . 1 . . . . 138 E HN . 18177 1 180 . 1 1 91 91 GLU C C 13 176.200 0.080 . 1 . . . . 138 E C . 18177 1 181 . 1 1 91 91 GLU CA C 13 56.526 0.029 . 1 . . . . 138 E CA . 18177 1 182 . 1 1 91 91 GLU CB C 13 30.543 0.050 . 1 . . . . 138 E CB . 18177 1 183 . 1 1 91 91 GLU N N 15 121.976 0.035 . 1 . . . . 138 E N . 18177 1 184 . 1 1 92 92 ASP H H 1 8.558 0.001 . 1 . . . . 139 D HN . 18177 1 185 . 1 1 92 92 ASP C C 13 176.017 0.080 . 1 . . . . 139 D C . 18177 1 186 . 1 1 92 92 ASP CA C 13 54.393 0.007 . 1 . . . . 139 D CA . 18177 1 187 . 1 1 92 92 ASP CB C 13 41.193 0.004 . 1 . . . . 139 D CB . 18177 1 188 . 1 1 92 92 ASP N N 15 121.970 0.049 . 1 . . . . 139 D N . 18177 1 189 . 1 1 93 93 SER H H 1 8.398 0.001 . 1 . . . . 140 S HN . 18177 1 190 . 1 1 93 93 SER CA C 13 56.324 0.005 . 1 . . . . 140 S CA . 18177 1 191 . 1 1 93 93 SER CB C 13 63.309 0.080 . 1 . . . . 140 S CB . 18177 1 192 . 1 1 93 93 SER N N 15 117.378 0.016 . 1 . . . . 140 S N . 18177 1 193 . 1 1 94 94 PRO C C 13 177.321 0.080 . 1 . . . . 141 P C . 18177 1 194 . 1 1 94 94 PRO CA C 13 63.400 0.017 . 1 . . . . 141 P CA . 18177 1 195 . 1 1 94 94 PRO CB C 13 32.332 0.023 . 1 . . . . 141 P CB . 18177 1 196 . 1 1 95 95 GLY H H 1 8.434 0.005 . 1 . . . . 142 G HN . 18177 1 197 . 1 1 95 95 GLY CA C 13 44.524 0.006 . 1 . . . . 142 G CA . 18177 1 198 . 1 1 95 95 GLY N N 15 109.651 0.090 . 1 . . . . 142 G N . 18177 1 199 . 1 1 96 96 PRO C C 13 177.484 0.080 . 1 . . . . 143 P C . 18177 1 200 . 1 1 96 96 PRO CA C 13 63.211 0.053 . 1 . . . . 143 P CA . 18177 1 201 . 1 1 96 96 PRO CB C 13 32.302 0.009 . 1 . . . . 143 P CB . 18177 1 202 . 1 1 97 97 SER H H 1 8.721 0.001 . 1 . . . . 144 S HN . 18177 1 203 . 1 1 97 97 SER C C 13 175.281 0.080 . 1 . . . . 144 S C . 18177 1 204 . 1 1 97 97 SER CA C 13 58.431 0.047 . 1 . . . . 144 S CA . 18177 1 205 . 1 1 97 97 SER CB C 13 63.742 0.010 . 1 . . . . 144 S CB . 18177 1 206 . 1 1 97 97 SER N N 15 116.636 0.025 . 1 . . . . 144 S N . 18177 1 207 . 1 1 98 98 THR H H 1 8.407 0.002 . 1 . . . . 145 T HN . 18177 1 208 . 1 1 98 98 THR C C 13 174.874 0.080 . 1 . . . . 145 T C . 18177 1 209 . 1 1 98 98 THR CA C 13 62.119 0.025 . 1 . . . . 145 T CA . 18177 1 210 . 1 1 98 98 THR CB C 13 69.687 0.042 . 1 . . . . 145 T CB . 18177 1 211 . 1 1 98 98 THR N N 15 116.271 0.053 . 1 . . . . 145 T N . 18177 1 212 . 1 1 99 99 SER H H 1 8.465 0.002 . 1 . . . . 146 S HN . 18177 1 213 . 1 1 99 99 SER C C 13 174.902 0.080 . 1 . . . . 146 S C . 18177 1 214 . 1 1 99 99 SER CA C 13 58.662 0.058 . 1 . . . . 146 S CA . 18177 1 215 . 1 1 99 99 SER CB C 13 63.718 0.007 . 1 . . . . 146 S CB . 18177 1 216 . 1 1 99 99 SER N N 15 117.998 0.066 . 1 . . . . 146 S N . 18177 1 217 . 1 1 100 100 SER H H 1 8.518 0.001 . 1 . . . . 147 S HN . 18177 1 218 . 1 1 100 100 SER C C 13 174.835 0.080 . 1 . . . . 147 S C . 18177 1 219 . 1 1 100 100 SER CA C 13 58.783 0.018 . 1 . . . . 147 S CA . 18177 1 220 . 1 1 100 100 SER CB C 13 63.652 0.031 . 1 . . . . 147 S CB . 18177 1 221 . 1 1 100 100 SER N N 15 118.715 0.042 . 1 . . . . 147 S N . 18177 1 222 . 1 1 101 101 VAL H H 1 8.197 0.001 . 1 . . . . 148 V HN . 18177 1 223 . 1 1 101 101 VAL C C 13 176.407 0.080 . 1 . . . . 148 V C . 18177 1 224 . 1 1 101 101 VAL CA C 13 62.898 0.015 . 1 . . . . 148 V CA . 18177 1 225 . 1 1 101 101 VAL CB C 13 32.496 0.027 . 1 . . . . 148 V CB . 18177 1 226 . 1 1 101 101 VAL N N 15 122.168 0.038 . 1 . . . . 148 V N . 18177 1 227 . 1 1 102 102 LEU H H 1 8.303 0.001 . 1 . . . . 149 L HN . 18177 1 228 . 1 1 102 102 LEU C C 13 177.429 0.080 . 1 . . . . 149 L C . 18177 1 229 . 1 1 102 102 LEU CA C 13 55.350 0.012 . 1 . . . . 149 L CA . 18177 1 230 . 1 1 102 102 LEU CB C 13 42.189 0.015 . 1 . . . . 149 L CB . 18177 1 231 . 1 1 102 102 LEU N N 15 125.348 0.020 . 1 . . . . 149 L N . 18177 1 232 . 1 1 103 103 LYS H H 1 8.367 0.001 . 1 . . . . 150 K HN . 18177 1 233 . 1 1 103 103 LYS C C 13 176.562 0.080 . 1 . . . . 150 K C . 18177 1 234 . 1 1 103 103 LYS CA C 13 56.347 0.032 . 1 . . . . 150 K CA . 18177 1 235 . 1 1 103 103 LYS CB C 13 32.994 0.028 . 1 . . . . 150 K CB . 18177 1 236 . 1 1 103 103 LYS N N 15 123.008 0.021 . 1 . . . . 150 K N . 18177 1 237 . 1 1 104 104 ARG H H 1 8.456 0.001 . 1 . . . . 151 R HN . 18177 1 238 . 1 1 104 104 ARG C C 13 176.690 0.080 . 1 . . . . 151 R C . 18177 1 239 . 1 1 104 104 ARG CA C 13 56.201 0.019 . 1 . . . . 151 R CA . 18177 1 240 . 1 1 104 104 ARG CB C 13 31.037 0.042 . 1 . . . . 151 R CB . 18177 1 241 . 1 1 104 104 ARG N N 15 122.938 0.061 . 1 . . . . 151 R N . 18177 1 242 . 1 1 105 105 LYS H H 1 8.624 0.001 . 1 . . . . 152 K HN . 18177 1 243 . 1 1 105 105 LYS C C 13 177.013 0.080 . 1 . . . . 152 K C . 18177 1 244 . 1 1 105 105 LYS CA C 13 56.984 0.020 . 1 . . . . 152 K CA . 18177 1 245 . 1 1 105 105 LYS CB C 13 32.996 0.024 . 1 . . . . 152 K CB . 18177 1 246 . 1 1 105 105 LYS N N 15 123.696 0.054 . 1 . . . . 152 K N . 18177 1 247 . 1 1 106 106 SER H H 1 8.501 0.001 . 1 . . . . 153 S HN . 18177 1 248 . 1 1 106 106 SER C C 13 174.480 0.080 . 1 . . . . 153 S C . 18177 1 249 . 1 1 106 106 SER CA C 13 58.514 0.010 . 1 . . . . 153 S CA . 18177 1 250 . 1 1 106 106 SER CB C 13 63.736 0.005 . 1 . . . . 153 S CB . 18177 1 251 . 1 1 106 106 SER N N 15 116.811 0.050 . 1 . . . . 153 S N . 18177 1 252 . 1 1 107 107 ASP H H 1 8.448 0.003 . 1 . . . . 154 D HN . 18177 1 253 . 1 1 107 107 ASP C C 13 176.122 0.080 . 1 . . . . 154 D C . 18177 1 254 . 1 1 107 107 ASP CA C 13 54.366 0.002 . 1 . . . . 154 D CA . 18177 1 255 . 1 1 107 107 ASP CB C 13 41.132 0.002 . 1 . . . . 154 D CB . 18177 1 256 . 1 1 107 107 ASP N N 15 123.024 0.038 . 1 . . . . 154 D N . 18177 1 257 . 1 1 108 108 ARG H H 1 8.279 0.003 . 1 . . . . 155 R HN . 18177 1 258 . 1 1 108 108 ARG C C 13 176.178 0.080 . 1 . . . . 155 R C . 18177 1 259 . 1 1 108 108 ARG CA C 13 56.021 0.021 . 1 . . . . 155 R CA . 18177 1 260 . 1 1 108 108 ARG CB C 13 30.815 0.006 . 1 . . . . 155 R CB . 18177 1 261 . 1 1 108 108 ARG N N 15 121.157 0.038 . 1 . . . . 155 R N . 18177 1 262 . 1 1 109 109 LYS H H 1 8.533 0.001 . 1 . . . . 156 K HN . 18177 1 263 . 1 1 109 109 LYS CA C 13 54.398 0.004 . 1 . . . . 156 K CA . 18177 1 264 . 1 1 109 109 LYS CB C 13 32.334 0.080 . 1 . . . . 156 K CB . 18177 1 265 . 1 1 109 109 LYS N N 15 124.670 0.032 . 1 . . . . 156 K N . 18177 1 266 . 1 1 110 110 PRO C C 13 176.861 0.080 . 1 . . . . 157 P C . 18177 1 267 . 1 1 110 110 PRO CA C 13 62.938 0.015 . 1 . . . . 157 P CA . 18177 1 268 . 1 1 110 110 PRO CB C 13 32.216 0.007 . 1 . . . . 157 P CB . 18177 1 269 . 1 1 111 111 LEU H H 1 8.524 0.001 . 1 . . . . 158 L HN . 18177 1 270 . 1 1 111 111 LEU C C 13 177.680 0.080 . 1 . . . . 158 L C . 18177 1 271 . 1 1 111 111 LEU CA C 13 55.192 0.011 . 1 . . . . 158 L CA . 18177 1 272 . 1 1 111 111 LEU CB C 13 42.284 0.034 . 1 . . . . 158 L CB . 18177 1 273 . 1 1 111 111 LEU N N 15 123.032 0.034 . 1 . . . . 158 L N . 18177 1 274 . 1 1 112 112 ARG H H 1 8.569 0.002 . 1 . . . . 159 R HN . 18177 1 275 . 1 1 112 112 ARG C C 13 176.900 0.080 . 1 . . . . 159 R C . 18177 1 276 . 1 1 112 112 ARG CA C 13 56.200 0.010 . 1 . . . . 159 R CA . 18177 1 277 . 1 1 112 112 ARG CB C 13 30.806 0.016 . 1 . . . . 159 R CB . 18177 1 278 . 1 1 112 112 ARG N N 15 122.450 0.026 . 1 . . . . 159 R N . 18177 1 279 . 1 1 113 113 GLY H H 1 8.659 0.002 . 1 . . . . 160 G HN . 18177 1 280 . 1 1 113 113 GLY C C 13 174.814 0.080 . 1 . . . . 160 G C . 18177 1 281 . 1 1 113 113 GLY CA C 13 45.319 0.016 . 1 . . . . 160 G CA . 18177 1 282 . 1 1 113 113 GLY N N 15 110.846 0.033 . 1 . . . . 160 G N . 18177 1 283 . 1 1 114 114 GLY H H 1 8.485 0.003 . 1 . . . . 161 G HN . 18177 1 284 . 1 1 114 114 GLY C C 13 174.714 0.080 . 1 . . . . 161 G C . 18177 1 285 . 1 1 114 114 GLY CA C 13 45.355 0.073 . 1 . . . . 161 G CA . 18177 1 286 . 1 1 114 114 GLY N N 15 108.941 0.035 . 1 . . . . 161 G N . 18177 1 287 . 1 1 115 115 GLY H H 1 8.451 0.005 . 1 . . . . 162 G HN . 18177 1 288 . 1 1 115 115 GLY C C 13 173.570 0.080 . 1 . . . . 162 G C . 18177 1 289 . 1 1 115 115 GLY CA C 13 44.989 0.036 . 1 . . . . 162 G CA . 18177 1 290 . 1 1 115 115 GLY N N 15 108.951 0.052 . 1 . . . . 162 G N . 18177 1 291 . 1 1 116 116 TYR H H 1 8.218 0.001 . 1 . . . . 163 Y HN . 18177 1 292 . 1 1 116 116 TYR C C 13 174.985 0.080 . 1 . . . . 163 Y C . 18177 1 293 . 1 1 116 116 TYR CA C 13 58.007 0.020 . 1 . . . . 163 Y CA . 18177 1 294 . 1 1 116 116 TYR CB C 13 38.994 0.029 . 1 . . . . 163 Y CB . 18177 1 295 . 1 1 116 116 TYR N N 15 120.585 0.033 . 1 . . . . 163 Y N . 18177 1 296 . 1 1 117 117 ASN H H 1 8.503 0.001 . 1 . . . . 164 N HN . 18177 1 297 . 1 1 117 117 ASN CA C 13 50.348 0.004 . 1 . . . . 164 N CA . 18177 1 298 . 1 1 117 117 ASN CB C 13 39.298 0.080 . 1 . . . . 164 N CB . 18177 1 299 . 1 1 117 117 ASN N N 15 124.222 0.008 . 1 . . . . 164 N N . 18177 1 300 . 1 1 118 118 PRO C C 13 177.185 0.080 . 1 . . . . 165 P C . 18177 1 301 . 1 1 118 118 PRO CA C 13 63.524 0.003 . 1 . . . . 165 P CA . 18177 1 302 . 1 1 118 118 PRO CB C 13 32.237 0.080 . 1 . . . . 165 P CB . 18177 1 303 . 1 1 119 119 LEU H H 1 8.227 0.003 . 1 . . . . 166 L HN . 18177 1 304 . 1 1 119 119 LEU C C 13 177.804 0.080 . 1 . . . . 166 L C . 18177 1 305 . 1 1 119 119 LEU CA C 13 55.203 0.013 . 1 . . . . 166 L CA . 18177 1 306 . 1 1 119 119 LEU CB C 13 41.697 0.008 . 1 . . . . 166 L CB . 18177 1 307 . 1 1 119 119 LEU N N 15 120.210 0.037 . 1 . . . . 166 L N . 18177 1 308 . 1 1 120 120 SER H H 1 8.053 0.004 . 1 . . . . 167 S HN . 18177 1 309 . 1 1 120 120 SER C C 13 175.327 0.080 . 1 . . . . 167 S C . 18177 1 310 . 1 1 120 120 SER CA C 13 58.708 0.012 . 1 . . . . 167 S CA . 18177 1 311 . 1 1 120 120 SER CB C 13 63.932 0.006 . 1 . . . . 167 S CB . 18177 1 312 . 1 1 120 120 SER N N 15 115.470 0.038 . 1 . . . . 167 S N . 18177 1 313 . 1 1 121 121 GLY H H 1 8.492 0.002 . 1 . . . . 168 G HN . 18177 1 314 . 1 1 121 121 GLY C C 13 174.378 0.080 . 1 . . . . 168 G C . 18177 1 315 . 1 1 121 121 GLY CA C 13 45.397 0.008 . 1 . . . . 168 G CA . 18177 1 316 . 1 1 121 121 GLY N N 15 111.165 0.043 . 1 . . . . 168 G N . 18177 1 317 . 1 1 122 122 GLU H H 1 8.383 0.004 . 1 . . . . 169 E HN . 18177 1 318 . 1 1 122 122 GLU C C 13 177.289 0.080 . 1 . . . . 169 E C . 18177 1 319 . 1 1 122 122 GLU CA C 13 56.698 0.010 . 1 . . . . 169 E CA . 18177 1 320 . 1 1 122 122 GLU CB C 13 30.359 0.004 . 1 . . . . 169 E CB . 18177 1 321 . 1 1 122 122 GLU N N 15 120.696 0.054 . 1 . . . . 169 E N . 18177 1 322 . 1 1 123 123 GLY H H 1 8.679 0.002 . 1 . . . . 170 G HN . 18177 1 323 . 1 1 123 123 GLY C C 13 174.875 0.080 . 1 . . . . 170 G C . 18177 1 324 . 1 1 123 123 GLY CA C 13 45.469 0.026 . 1 . . . . 170 G CA . 18177 1 325 . 1 1 123 123 GLY N N 15 110.323 0.073 . 1 . . . . 170 G N . 18177 1 326 . 1 1 124 124 GLY H H 1 8.423 0.002 . 1 . . . . 171 G HN . 18177 1 327 . 1 1 124 124 GLY C C 13 174.791 0.080 . 1 . . . . 171 G C . 18177 1 328 . 1 1 124 124 GLY CA C 13 45.346 0.018 . 1 . . . . 171 G CA . 18177 1 329 . 1 1 124 124 GLY N N 15 108.950 0.048 . 1 . . . . 171 G N . 18177 1 330 . 1 1 125 125 GLY H H 1 8.436 0.001 . 1 . . . . 172 G HN . 18177 1 331 . 1 1 125 125 GLY C C 13 174.168 0.080 . 1 . . . . 172 G C . 18177 1 332 . 1 1 125 125 GLY CA C 13 45.157 0.055 . 1 . . . . 172 G CA . 18177 1 333 . 1 1 125 125 GLY N N 15 108.989 0.011 . 1 . . . . 172 G N . 18177 1 334 . 1 1 126 126 ALA H H 1 8.373 0.001 . 1 . . . . 173 A HN . 18177 1 335 . 1 1 126 126 ALA C C 13 177.984 0.080 . 1 . . . . 173 A C . 18177 1 336 . 1 1 126 126 ALA CA C 13 52.787 0.020 . 1 . . . . 173 A CA . 18177 1 337 . 1 1 126 126 ALA CB C 13 19.211 0.014 . 1 . . . . 173 A CB . 18177 1 338 . 1 1 126 126 ALA N N 15 124.005 0.045 . 1 . . . . 173 A N . 18177 1 339 . 1 1 127 127 CYS H H 1 8.488 0.001 . 1 . . . . 174 C HN . 18177 1 340 . 1 1 127 127 CYS C C 13 174.882 0.080 . 1 . . . . 174 C C . 18177 1 341 . 1 1 127 127 CYS CA C 13 58.584 0.007 . 1 . . . . 174 C CA . 18177 1 342 . 1 1 127 127 CYS CB C 13 28.030 0.005 . 1 . . . . 174 C CB . 18177 1 343 . 1 1 127 127 CYS N N 15 118.520 0.033 . 1 . . . . 174 C N . 18177 1 344 . 1 1 128 128 SER H H 1 8.465 0.001 . 1 . . . . 175 S HN . 18177 1 345 . 1 1 128 128 SER C C 13 174.007 0.080 . 1 . . . . 175 S C . 18177 1 346 . 1 1 128 128 SER CA C 13 58.654 0.027 . 1 . . . . 175 S CA . 18177 1 347 . 1 1 128 128 SER CB C 13 63.739 0.021 . 1 . . . . 175 S CB . 18177 1 348 . 1 1 128 128 SER N N 15 118.702 0.054 . 1 . . . . 175 S N . 18177 1 349 . 1 1 129 129 TRP H H 1 8.185 0.003 . 1 . . . . 176 W HN . 18177 1 350 . 1 1 129 129 TRP C C 13 175.636 0.080 . 1 . . . . 176 W C . 18177 1 351 . 1 1 129 129 TRP CA C 13 57.690 0.030 . 1 . . . . 176 W CA . 18177 1 352 . 1 1 129 129 TRP CB C 13 29.590 0.025 . 1 . . . . 176 W CB . 18177 1 353 . 1 1 129 129 TRP N N 15 123.301 0.043 . 1 . . . . 176 W N . 18177 1 354 . 1 1 130 130 ARG H H 1 7.849 0.004 . 1 . . . . 177 R HN . 18177 1 355 . 1 1 130 130 ARG CA C 13 53.572 0.001 . 1 . . . . 177 R CA . 18177 1 356 . 1 1 130 130 ARG CB C 13 30.627 0.080 . 1 . . . . 177 R CB . 18177 1 357 . 1 1 130 130 ARG N N 15 124.874 0.042 . 1 . . . . 177 R N . 18177 1 358 . 1 1 131 131 PRO C C 13 177.527 0.080 . 1 . . . . 178 P C . 18177 1 359 . 1 1 131 131 PRO CA C 13 63.296 0.017 . 1 . . . . 178 P CA . 18177 1 360 . 1 1 131 131 PRO CB C 13 32.096 0.024 . 1 . . . . 178 P CB . 18177 1 361 . 1 1 132 132 GLY H H 1 8.615 0.001 . 1 . . . . 179 G HN . 18177 1 362 . 1 1 132 132 GLY C C 13 174.183 0.080 . 1 . . . . 179 G C . 18177 1 363 . 1 1 132 132 GLY CA C 13 45.157 0.021 . 1 . . . . 179 G CA . 18177 1 364 . 1 1 132 132 GLY N N 15 109.779 0.068 . 1 . . . . 179 G N . 18177 1 365 . 1 1 133 133 ARG H H 1 8.274 0.002 . 1 . . . . 180 R HN . 18177 1 366 . 1 1 133 133 ARG C C 13 176.402 0.080 . 1 . . . . 180 R C . 18177 1 367 . 1 1 133 133 ARG CA C 13 56.059 0.058 . 1 . . . . 180 R CA . 18177 1 368 . 1 1 133 133 ARG CB C 13 30.831 0.014 . 1 . . . . 180 R CB . 18177 1 369 . 1 1 133 133 ARG N N 15 120.932 0.033 . 1 . . . . 180 R N . 18177 1 370 . 1 1 134 134 ARG H H 1 8.640 0.001 . 1 . . . . 181 R HN . 18177 1 371 . 1 1 134 134 ARG C C 13 176.504 0.080 . 1 . . . . 181 R C . 18177 1 372 . 1 1 134 134 ARG CA C 13 56.015 0.013 . 1 . . . . 181 R CA . 18177 1 373 . 1 1 134 134 ARG CB C 13 31.011 0.047 . 1 . . . . 181 R CB . 18177 1 374 . 1 1 134 134 ARG N N 15 123.070 0.030 . 1 . . . . 181 R N . 18177 1 375 . 1 1 135 135 GLY H H 1 8.405 0.002 . 1 . . . . 182 G HN . 18177 1 376 . 1 1 135 135 GLY CA C 13 44.546 0.012 . 1 . . . . 182 G CA . 18177 1 377 . 1 1 135 135 GLY N N 15 110.515 0.030 . 1 . . . . 182 G N . 18177 1 378 . 1 1 137 137 SER H H 1 8.735 0.002 . 1 . . . . 184 S HN . 18177 1 379 . 1 1 137 137 SER C C 13 174.908 0.080 . 1 . . . . 184 S C . 18177 1 380 . 1 1 137 137 SER CA C 13 58.570 0.013 . 1 . . . . 184 S CA . 18177 1 381 . 1 1 137 137 SER CB C 13 63.697 0.080 . 1 . . . . 184 S CB . 18177 1 382 . 1 1 137 137 SER N N 15 116.695 0.014 . 1 . . . . 184 S N . 18177 1 383 . 1 1 138 138 SER H H 1 8.505 0.005 . 1 . . . . 185 S HN . 18177 1 384 . 1 1 138 138 SER C C 13 175.168 0.080 . 1 . . . . 185 S C . 18177 1 385 . 1 1 138 138 SER CA C 13 58.611 0.009 . 1 . . . . 185 S CA . 18177 1 386 . 1 1 138 138 SER CB C 13 63.788 0.026 . 1 . . . . 185 S CB . 18177 1 387 . 1 1 138 138 SER N N 15 117.967 0.016 . 1 . . . . 185 S N . 18177 1 388 . 1 1 139 139 GLY H H 1 8.568 0.002 . 1 . . . . 186 G HN . 18177 1 389 . 1 1 139 139 GLY C C 13 174.859 0.080 . 1 . . . . 186 G C . 18177 1 390 . 1 1 139 139 GLY CA C 13 45.429 0.005 . 1 . . . . 186 G CA . 18177 1 391 . 1 1 139 139 GLY N N 15 110.907 0.030 . 1 . . . . 186 G N . 18177 1 392 . 1 1 140 140 GLY H H 1 8.406 0.018 . 1 . . . . 187 G HN . 18177 1 393 . 1 1 140 140 GLY C C 13 174.334 0.080 . 1 . . . . 187 G C . 18177 1 394 . 1 1 140 140 GLY CA C 13 45.326 0.015 . 1 . . . . 187 G CA . 18177 1 395 . 1 1 140 140 GLY N N 15 109.003 0.020 . 1 . . . . 187 G N . 18177 1 396 . 1 1 141 141 CYS H H 1 8.460 0.002 . 1 . . . . 188 C HN . 18177 1 397 . 1 1 141 141 CYS C C 13 174.259 0.080 . 1 . . . . 188 C C . 18177 1 398 . 1 1 141 141 CYS CA C 13 58.260 0.107 . 1 . . . . 188 C CA . 18177 1 399 . 1 1 141 141 CYS CB C 13 28.562 0.010 . 1 . . . . 188 C CB . 18177 1 400 . 1 1 141 141 CYS N N 15 118.760 0.074 . 1 . . . . 188 C N . 18177 1 401 . 1 1 142 142 GLY H H 1 8.335 0.001 . 1 . . . . 189 G HN . 18177 1 402 . 1 1 142 142 GLY CA C 13 46.172 0.001 . 1 . . . . 189 G CA . 18177 1 403 . 1 1 142 142 GLY N N 15 117.514 0.044 . 1 . . . . 189 G N . 18177 1 stop_ save_