data_27044 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27044 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Sgt2_TPR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-03-06 _Entry.Accession_date 2017-03-06 _Entry.Last_release_date 2017-03-06 _Entry.Original_release_date 2017-03-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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.ORCID _Entry_author.Entry_ID 1 Ewelina Krysztofinska . M. . . 27044 2 Nicola Evans . J. . . 27044 3 Arjun Thapaliya . . . . 27044 4 James Murray . W. . . 27044 5 Rhodri Morgan . M. . . 27044 6 Santiago Martinez-Lumbreras . . . . 27044 7 Rivka Isaacson . L. . . 27044 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27044 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 407 27044 '15N chemical shifts' 135 27044 '1H chemical shifts' 135 27044 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 . . 2017-11-10 . original BMRB . 27044 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27044 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29075633 _Citation.Full_citation . _Citation.Title ; Structure and Interactions of the TPR Domain of Sgt2 with Yeast Chaperones and Ybr137wp. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Front Mol Biosci' _Citation.Journal_name_full 'Frontiers in molecular biosciences' _Citation.Journal_volume 4 _Citation.Journal_issue 68 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2296-889X _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 . _Citation.Page_last . _Citation.Year 2017 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ewelina Krysztofinska . M. . . 27044 1 2 Nicola Evans . J. . . 27044 1 3 Arjun Thapaliya . . . . 27044 1 4 James Murray . W. . . 27044 1 5 Rhodri Morgan . M. . . 27044 1 6 Santiago Martinez-Lumbreras . . . . 27044 1 7 Rivka Isaacson . L. . . 27044 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Chaperone 27044 1 Sgt2 27044 1 TPR 27044 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27044 _Assembly.ID 1 _Assembly.Name 'Sgt2_TPR monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'Sgt2_TPR monomer' 1 $Sgt2 A . yes native no no . . . 27044 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Sgt2 _Entity.Sf_category entity _Entity.Sf_framecode Sgt2 _Entity.Entry_ID 27044 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Sgt2 _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 ; GSMEDDAETKAKAEDLKMQG NKAMANKDYELAINKYTEAI KVLPTNAIYYANRAAAHSSL KEYDQAVKDAESAISIDPSY FRGYSRLGFAKYAQGKPEEA LEAYKKVLDIEGDNATEAMK RDYESAKKKVEQSLNLEKTV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 140 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'TPR domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 90 GLY . 27044 1 2 91 SER . 27044 1 3 92 MET . 27044 1 4 93 GLU . 27044 1 5 94 ASP . 27044 1 6 95 ASP . 27044 1 7 96 ALA . 27044 1 8 97 GLU . 27044 1 9 98 THR . 27044 1 10 99 LYS . 27044 1 11 100 ALA . 27044 1 12 101 LYS . 27044 1 13 102 ALA . 27044 1 14 103 GLU . 27044 1 15 104 ASP . 27044 1 16 105 LEU . 27044 1 17 106 LYS . 27044 1 18 107 MET . 27044 1 19 108 GLN . 27044 1 20 109 GLY . 27044 1 21 110 ASN . 27044 1 22 111 LYS . 27044 1 23 112 ALA . 27044 1 24 113 MET . 27044 1 25 114 ALA . 27044 1 26 115 ASN . 27044 1 27 116 LYS . 27044 1 28 117 ASP . 27044 1 29 118 TYR . 27044 1 30 119 GLU . 27044 1 31 120 LEU . 27044 1 32 121 ALA . 27044 1 33 122 ILE . 27044 1 34 123 ASN . 27044 1 35 124 LYS . 27044 1 36 125 TYR . 27044 1 37 126 THR . 27044 1 38 127 GLU . 27044 1 39 128 ALA . 27044 1 40 129 ILE . 27044 1 41 130 LYS . 27044 1 42 131 VAL . 27044 1 43 132 LEU . 27044 1 44 133 PRO . 27044 1 45 134 THR . 27044 1 46 135 ASN . 27044 1 47 136 ALA . 27044 1 48 137 ILE . 27044 1 49 138 TYR . 27044 1 50 139 TYR . 27044 1 51 140 ALA . 27044 1 52 141 ASN . 27044 1 53 142 ARG . 27044 1 54 143 ALA . 27044 1 55 144 ALA . 27044 1 56 145 ALA . 27044 1 57 146 HIS . 27044 1 58 147 SER . 27044 1 59 148 SER . 27044 1 60 149 LEU . 27044 1 61 150 LYS . 27044 1 62 151 GLU . 27044 1 63 152 TYR . 27044 1 64 153 ASP . 27044 1 65 154 GLN . 27044 1 66 155 ALA . 27044 1 67 156 VAL . 27044 1 68 157 LYS . 27044 1 69 158 ASP . 27044 1 70 159 ALA . 27044 1 71 160 GLU . 27044 1 72 161 SER . 27044 1 73 162 ALA . 27044 1 74 163 ILE . 27044 1 75 164 SER . 27044 1 76 165 ILE . 27044 1 77 166 ASP . 27044 1 78 167 PRO . 27044 1 79 168 SER . 27044 1 80 169 TYR . 27044 1 81 170 PHE . 27044 1 82 171 ARG . 27044 1 83 172 GLY . 27044 1 84 173 TYR . 27044 1 85 174 SER . 27044 1 86 175 ARG . 27044 1 87 176 LEU . 27044 1 88 177 GLY . 27044 1 89 178 PHE . 27044 1 90 179 ALA . 27044 1 91 180 LYS . 27044 1 92 181 TYR . 27044 1 93 182 ALA . 27044 1 94 183 GLN . 27044 1 95 184 GLY . 27044 1 96 185 LYS . 27044 1 97 186 PRO . 27044 1 98 187 GLU . 27044 1 99 188 GLU . 27044 1 100 189 ALA . 27044 1 101 190 LEU . 27044 1 102 191 GLU . 27044 1 103 192 ALA . 27044 1 104 193 TYR . 27044 1 105 194 LYS . 27044 1 106 195 LYS . 27044 1 107 196 VAL . 27044 1 108 197 LEU . 27044 1 109 198 ASP . 27044 1 110 199 ILE . 27044 1 111 200 GLU . 27044 1 112 201 GLY . 27044 1 113 202 ASP . 27044 1 114 203 ASN . 27044 1 115 204 ALA . 27044 1 116 205 THR . 27044 1 117 206 GLU . 27044 1 118 207 ALA . 27044 1 119 208 MET . 27044 1 120 209 LYS . 27044 1 121 210 ARG . 27044 1 122 211 ASP . 27044 1 123 212 TYR . 27044 1 124 213 GLU . 27044 1 125 214 SER . 27044 1 126 215 ALA . 27044 1 127 216 LYS . 27044 1 128 217 LYS . 27044 1 129 218 LYS . 27044 1 130 219 VAL . 27044 1 131 220 GLU . 27044 1 132 221 GLN . 27044 1 133 222 SER . 27044 1 134 223 LEU . 27044 1 135 224 ASN . 27044 1 136 225 LEU . 27044 1 137 226 GLU . 27044 1 138 227 LYS . 27044 1 139 228 THR . 27044 1 140 229 VAL . 27044 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 27044 1 . SER 2 2 27044 1 . MET 3 3 27044 1 . GLU 4 4 27044 1 . ASP 5 5 27044 1 . ASP 6 6 27044 1 . ALA 7 7 27044 1 . GLU 8 8 27044 1 . THR 9 9 27044 1 . LYS 10 10 27044 1 . ALA 11 11 27044 1 . LYS 12 12 27044 1 . ALA 13 13 27044 1 . GLU 14 14 27044 1 . ASP 15 15 27044 1 . LEU 16 16 27044 1 . LYS 17 17 27044 1 . MET 18 18 27044 1 . GLN 19 19 27044 1 . GLY 20 20 27044 1 . ASN 21 21 27044 1 . LYS 22 22 27044 1 . ALA 23 23 27044 1 . MET 24 24 27044 1 . ALA 25 25 27044 1 . ASN 26 26 27044 1 . LYS 27 27 27044 1 . ASP 28 28 27044 1 . TYR 29 29 27044 1 . GLU 30 30 27044 1 . LEU 31 31 27044 1 . ALA 32 32 27044 1 . ILE 33 33 27044 1 . ASN 34 34 27044 1 . LYS 35 35 27044 1 . TYR 36 36 27044 1 . THR 37 37 27044 1 . GLU 38 38 27044 1 . ALA 39 39 27044 1 . ILE 40 40 27044 1 . LYS 41 41 27044 1 . VAL 42 42 27044 1 . LEU 43 43 27044 1 . PRO 44 44 27044 1 . THR 45 45 27044 1 . ASN 46 46 27044 1 . ALA 47 47 27044 1 . ILE 48 48 27044 1 . TYR 49 49 27044 1 . TYR 50 50 27044 1 . ALA 51 51 27044 1 . ASN 52 52 27044 1 . ARG 53 53 27044 1 . ALA 54 54 27044 1 . ALA 55 55 27044 1 . ALA 56 56 27044 1 . HIS 57 57 27044 1 . SER 58 58 27044 1 . SER 59 59 27044 1 . LEU 60 60 27044 1 . LYS 61 61 27044 1 . GLU 62 62 27044 1 . TYR 63 63 27044 1 . ASP 64 64 27044 1 . GLN 65 65 27044 1 . ALA 66 66 27044 1 . VAL 67 67 27044 1 . LYS 68 68 27044 1 . ASP 69 69 27044 1 . ALA 70 70 27044 1 . GLU 71 71 27044 1 . SER 72 72 27044 1 . ALA 73 73 27044 1 . ILE 74 74 27044 1 . SER 75 75 27044 1 . ILE 76 76 27044 1 . ASP 77 77 27044 1 . PRO 78 78 27044 1 . SER 79 79 27044 1 . TYR 80 80 27044 1 . PHE 81 81 27044 1 . ARG 82 82 27044 1 . GLY 83 83 27044 1 . TYR 84 84 27044 1 . SER 85 85 27044 1 . ARG 86 86 27044 1 . LEU 87 87 27044 1 . GLY 88 88 27044 1 . PHE 89 89 27044 1 . ALA 90 90 27044 1 . LYS 91 91 27044 1 . TYR 92 92 27044 1 . ALA 93 93 27044 1 . GLN 94 94 27044 1 . GLY 95 95 27044 1 . LYS 96 96 27044 1 . PRO 97 97 27044 1 . GLU 98 98 27044 1 . GLU 99 99 27044 1 . ALA 100 100 27044 1 . LEU 101 101 27044 1 . GLU 102 102 27044 1 . ALA 103 103 27044 1 . TYR 104 104 27044 1 . LYS 105 105 27044 1 . LYS 106 106 27044 1 . VAL 107 107 27044 1 . LEU 108 108 27044 1 . ASP 109 109 27044 1 . ILE 110 110 27044 1 . GLU 111 111 27044 1 . GLY 112 112 27044 1 . ASP 113 113 27044 1 . ASN 114 114 27044 1 . ALA 115 115 27044 1 . THR 116 116 27044 1 . GLU 117 117 27044 1 . ALA 118 118 27044 1 . MET 119 119 27044 1 . LYS 120 120 27044 1 . ARG 121 121 27044 1 . ASP 122 122 27044 1 . TYR 123 123 27044 1 . GLU 124 124 27044 1 . SER 125 125 27044 1 . ALA 126 126 27044 1 . LYS 127 127 27044 1 . LYS 128 128 27044 1 . LYS 129 129 27044 1 . VAL 130 130 27044 1 . GLU 131 131 27044 1 . GLN 132 132 27044 1 . SER 133 133 27044 1 . LEU 134 134 27044 1 . ASN 135 135 27044 1 . LEU 136 136 27044 1 . GLU 137 137 27044 1 . LYS 138 138 27044 1 . THR 139 139 27044 1 . VAL 140 140 27044 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 27044 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Sgt2 . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 27044 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 27044 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Sgt2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . Pet28 . . . 27044 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27044 _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 Sgt2 '[U-13C; U-15N]' . . 1 $Sgt2 . . 0.5 . . mM . . . . 27044 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 27044 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27044 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 27044 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 27044 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.010 . M 27044 1 pH 6.0 . pH 27044 1 pressure 1 . atm 27044 1 temperature 293 . K 27044 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27044 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27044 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27044 2 stop_ save_ save_CCPN _Software.Sf_category software _Software.Sf_framecode CCPN _Software.Entry_ID 27044 _Software.ID 3 _Software.Type . _Software.Name CCPN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27044 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27044 3 'data analysis' 27044 3 'peak picking' 27044 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27044 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27044 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27044 1 'data analysis' 27044 1 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 27044 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27044 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 27044 _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 Bruker DRX . 500 . . . 27044 1 2 spectrometer_2 Bruker Avance . 800 . . . 27044 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 27044 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27044 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27044 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27044 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27044 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27044 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27044 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27044 1 8 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27044 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 27044 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27044 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27044 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27044 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27044 _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' . . . 27044 1 2 '3D CBCA(CO)NH' . . . 27044 1 3 '3D HNCACB' . . . 27044 1 4 '3D HNCO' . . . 27044 1 5 '3D HN(CO)CA' . . . 27044 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $CCPN . . 27044 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY CA C 13 43.588 0.016 . 1 . . . . . 90 GLY CA . 27044 1 2 . 1 1 2 2 SER H H 1 8.855 0.003 . 1 . . . . . 91 SER H . 27044 1 3 . 1 1 2 2 SER C C 13 175.344 0.000 . 1 . . . . . 91 SER C . 27044 1 4 . 1 1 2 2 SER CA C 13 59.511 0.024 . 1 . . . . . 91 SER CA . 27044 1 5 . 1 1 2 2 SER CB C 13 63.664 0.017 . 1 . . . . . 91 SER CB . 27044 1 6 . 1 1 2 2 SER N N 15 117.333 0.057 . 1 . . . . . 91 SER N . 27044 1 7 . 1 1 3 3 MET H H 1 8.971 0.005 . 1 . . . . . 92 MET H . 27044 1 8 . 1 1 3 3 MET C C 13 176.827 0.005 . 1 . . . . . 92 MET C . 27044 1 9 . 1 1 3 3 MET CA C 13 57.581 0.007 . 1 . . . . . 92 MET CA . 27044 1 10 . 1 1 3 3 MET CB C 13 29.402 0.030 . 1 . . . . . 92 MET CB . 27044 1 11 . 1 1 3 3 MET N N 15 123.155 0.006 . 1 . . . . . 92 MET N . 27044 1 12 . 1 1 4 4 GLU H H 1 8.176 0.002 . 1 . . . . . 93 GLU H . 27044 1 13 . 1 1 4 4 GLU CA C 13 54.993 0.027 . 1 . . . . . 93 GLU CA . 27044 1 14 . 1 1 4 4 GLU CB C 13 41.206 0.000 . 1 . . . . . 93 GLU CB . 27044 1 15 . 1 1 4 4 GLU N N 15 121.083 0.005 . 1 . . . . . 93 GLU N . 27044 1 16 . 1 1 5 5 ASP H H 1 8.266 0.003 . 1 . . . . . 94 ASP H . 27044 1 17 . 1 1 5 5 ASP CA C 13 55.534 0.044 . 1 . . . . . 94 ASP CA . 27044 1 18 . 1 1 5 5 ASP CB C 13 41.081 0.000 . 1 . . . . . 94 ASP CB . 27044 1 19 . 1 1 5 5 ASP N N 15 122.089 0.001 . 1 . . . . . 94 ASP N . 27044 1 20 . 1 1 6 6 ASP H H 1 8.269 0.003 . 1 . . . . . 95 ASP H . 27044 1 21 . 1 1 6 6 ASP C C 13 177.395 0.003 . 1 . . . . . 95 ASP C . 27044 1 22 . 1 1 6 6 ASP CA C 13 55.571 0.007 . 1 . . . . . 95 ASP CA . 27044 1 23 . 1 1 6 6 ASP CB C 13 41.101 0.011 . 1 . . . . . 95 ASP CB . 27044 1 24 . 1 1 6 6 ASP N N 15 122.087 0.004 . 1 . . . . . 95 ASP N . 27044 1 25 . 1 1 7 7 ALA H H 1 8.396 0.003 . 1 . . . . . 96 ALA H . 27044 1 26 . 1 1 7 7 ALA C C 13 180.690 0.000 . 1 . . . . . 96 ALA C . 27044 1 27 . 1 1 7 7 ALA CA C 13 55.425 0.032 . 1 . . . . . 96 ALA CA . 27044 1 28 . 1 1 7 7 ALA CB C 13 18.486 0.038 . 1 . . . . . 96 ALA CB . 27044 1 29 . 1 1 7 7 ALA N N 15 125.006 0.005 . 1 . . . . . 96 ALA N . 27044 1 30 . 1 1 8 8 GLU H H 1 8.493 0.004 . 1 . . . . . 97 GLU H . 27044 1 31 . 1 1 8 8 GLU C C 13 179.232 0.010 . 1 . . . . . 97 GLU C . 27044 1 32 . 1 1 8 8 GLU CA C 13 59.482 0.103 . 1 . . . . . 97 GLU CA . 27044 1 33 . 1 1 8 8 GLU CB C 13 29.349 0.025 . 1 . . . . . 97 GLU CB . 27044 1 34 . 1 1 8 8 GLU N N 15 120.439 0.005 . 1 . . . . . 97 GLU N . 27044 1 35 . 1 1 9 9 THR H H 1 8.144 0.002 . 1 . . . . . 98 THR H . 27044 1 36 . 1 1 9 9 THR C C 13 175.704 0.009 . 1 . . . . . 98 THR C . 27044 1 37 . 1 1 9 9 THR CA C 13 66.792 0.007 . 1 . . . . . 98 THR CA . 27044 1 38 . 1 1 9 9 THR CB C 13 68.706 0.013 . 1 . . . . . 98 THR CB . 27044 1 39 . 1 1 9 9 THR N N 15 119.383 0.002 . 1 . . . . . 98 THR N . 27044 1 40 . 1 1 10 10 LYS H H 1 8.042 0.004 . 1 . . . . . 99 LYS H . 27044 1 41 . 1 1 10 10 LYS C C 13 178.043 0.006 . 1 . . . . . 99 LYS C . 27044 1 42 . 1 1 10 10 LYS CA C 13 60.174 0.092 . 1 . . . . . 99 LYS CA . 27044 1 43 . 1 1 10 10 LYS CB C 13 32.121 0.014 . 1 . . . . . 99 LYS CB . 27044 1 44 . 1 1 10 10 LYS N N 15 121.047 0.002 . 1 . . . . . 99 LYS N . 27044 1 45 . 1 1 11 11 ALA H H 1 8.006 0.003 . 1 . . . . . 100 ALA H . 27044 1 46 . 1 1 11 11 ALA C C 13 180.852 0.009 . 1 . . . . . 100 ALA C . 27044 1 47 . 1 1 11 11 ALA CA C 13 55.234 0.065 . 1 . . . . . 100 ALA CA . 27044 1 48 . 1 1 11 11 ALA CB C 13 17.950 0.008 . 1 . . . . . 100 ALA CB . 27044 1 49 . 1 1 11 11 ALA N N 15 120.714 0.013 . 1 . . . . . 100 ALA N . 27044 1 50 . 1 1 12 12 LYS H H 1 7.965 0.003 . 1 . . . . . 101 LYS H . 27044 1 51 . 1 1 12 12 LYS C C 13 179.267 0.000 . 1 . . . . . 101 LYS C . 27044 1 52 . 1 1 12 12 LYS CA C 13 59.360 0.009 . 1 . . . . . 101 LYS CA . 27044 1 53 . 1 1 12 12 LYS CB C 13 32.498 0.007 . 1 . . . . . 101 LYS CB . 27044 1 54 . 1 1 12 12 LYS N N 15 120.726 0.007 . 1 . . . . . 101 LYS N . 27044 1 55 . 1 1 13 13 ALA H H 1 8.241 0.003 . 1 . . . . . 102 ALA H . 27044 1 56 . 1 1 13 13 ALA C C 13 179.245 0.022 . 1 . . . . . 102 ALA C . 27044 1 57 . 1 1 13 13 ALA CA C 13 55.933 0.010 . 1 . . . . . 102 ALA CA . 27044 1 58 . 1 1 13 13 ALA CB C 13 19.374 0.025 . 1 . . . . . 102 ALA CB . 27044 1 59 . 1 1 13 13 ALA N N 15 123.625 0.024 . 1 . . . . . 102 ALA N . 27044 1 60 . 1 1 14 14 GLU H H 1 8.719 0.003 . 1 . . . . . 103 GLU H . 27044 1 61 . 1 1 14 14 GLU C C 13 179.176 0.000 . 1 . . . . . 103 GLU C . 27044 1 62 . 1 1 14 14 GLU CA C 13 58.615 0.090 . 1 . . . . . 103 GLU CA . 27044 1 63 . 1 1 14 14 GLU CB C 13 30.286 0.024 . 1 . . . . . 103 GLU CB . 27044 1 64 . 1 1 14 14 GLU N N 15 117.164 0.107 . 1 . . . . . 103 GLU N . 27044 1 65 . 1 1 15 15 ASP H H 1 7.943 0.003 . 1 . . . . . 104 ASP H . 27044 1 66 . 1 1 15 15 ASP C C 13 178.798 0.000 . 1 . . . . . 104 ASP C . 27044 1 67 . 1 1 15 15 ASP CA C 13 57.689 0.012 . 1 . . . . . 104 ASP CA . 27044 1 68 . 1 1 15 15 ASP CB C 13 41.599 0.006 . 1 . . . . . 104 ASP CB . 27044 1 69 . 1 1 15 15 ASP N N 15 122.012 0.003 . 1 . . . . . 104 ASP N . 27044 1 70 . 1 1 16 16 LEU H H 1 7.555 0.003 . 1 . . . . . 105 LEU H . 27044 1 71 . 1 1 16 16 LEU C C 13 179.007 0.008 . 1 . . . . . 105 LEU C . 27044 1 72 . 1 1 16 16 LEU CA C 13 58.556 0.016 . 1 . . . . . 105 LEU CA . 27044 1 73 . 1 1 16 16 LEU CB C 13 41.622 0.000 . 1 . . . . . 105 LEU CB . 27044 1 74 . 1 1 16 16 LEU N N 15 122.195 0.000 . 1 . . . . . 105 LEU N . 27044 1 75 . 1 1 17 17 LYS H H 1 8.558 0.004 . 1 . . . . . 106 LYS H . 27044 1 76 . 1 1 17 17 LYS C C 13 178.521 0.016 . 1 . . . . . 106 LYS C . 27044 1 77 . 1 1 17 17 LYS CA C 13 60.114 0.025 . 1 . . . . . 106 LYS CA . 27044 1 78 . 1 1 17 17 LYS CB C 13 30.057 0.025 . 1 . . . . . 106 LYS CB . 27044 1 79 . 1 1 17 17 LYS N N 15 121.370 0.018 . 1 . . . . . 106 LYS N . 27044 1 80 . 1 1 18 18 MET H H 1 8.565 0.004 . 1 . . . . . 107 MET H . 27044 1 81 . 1 1 18 18 MET C C 13 179.701 0.001 . 1 . . . . . 107 MET C . 27044 1 82 . 1 1 18 18 MET CA C 13 58.967 0.008 . 1 . . . . . 107 MET CA . 27044 1 83 . 1 1 18 18 MET CB C 13 31.178 0.048 . 1 . . . . . 107 MET CB . 27044 1 84 . 1 1 18 18 MET N N 15 120.148 0.005 . 1 . . . . . 107 MET N . 27044 1 85 . 1 1 19 19 GLN H H 1 8.383 0.003 . 1 . . . . . 108 GLN H . 27044 1 86 . 1 1 19 19 GLN C C 13 180.527 0.000 . 1 . . . . . 108 GLN C . 27044 1 87 . 1 1 19 19 GLN CA C 13 59.607 0.005 . 1 . . . . . 108 GLN CA . 27044 1 88 . 1 1 19 19 GLN CB C 13 29.080 0.000 . 1 . . . . . 108 GLN CB . 27044 1 89 . 1 1 19 19 GLN N N 15 121.004 0.010 . 1 . . . . . 108 GLN N . 27044 1 90 . 1 1 20 20 GLY H H 1 8.612 0.002 . 1 . . . . . 109 GLY H . 27044 1 91 . 1 1 20 20 GLY C C 13 174.104 0.006 . 1 . . . . . 109 GLY C . 27044 1 92 . 1 1 20 20 GLY CA C 13 47.576 0.036 . 1 . . . . . 109 GLY CA . 27044 1 93 . 1 1 20 20 GLY N N 15 111.221 0.017 . 1 . . . . . 109 GLY N . 27044 1 94 . 1 1 21 21 ASN H H 1 9.085 0.002 . 1 . . . . . 110 ASN H . 27044 1 95 . 1 1 21 21 ASN C C 13 178.851 0.000 . 1 . . . . . 110 ASN C . 27044 1 96 . 1 1 21 21 ASN CA C 13 55.614 0.009 . 1 . . . . . 110 ASN CA . 27044 1 97 . 1 1 21 21 ASN CB C 13 36.805 0.028 . 1 . . . . . 110 ASN CB . 27044 1 98 . 1 1 21 21 ASN N N 15 122.916 0.001 . 1 . . . . . 110 ASN N . 27044 1 99 . 1 1 22 22 LYS H H 1 8.361 0.002 . 1 . . . . . 111 LYS H . 27044 1 100 . 1 1 22 22 LYS C C 13 178.345 0.003 . 1 . . . . . 111 LYS C . 27044 1 101 . 1 1 22 22 LYS CA C 13 59.497 0.003 . 1 . . . . . 111 LYS CA . 27044 1 102 . 1 1 22 22 LYS CB C 13 32.024 0.032 . 1 . . . . . 111 LYS CB . 27044 1 103 . 1 1 22 22 LYS N N 15 124.554 0.009 . 1 . . . . . 111 LYS N . 27044 1 104 . 1 1 23 23 ALA H H 1 7.626 0.002 . 1 . . . . . 112 ALA H . 27044 1 105 . 1 1 23 23 ALA C C 13 180.370 0.001 . 1 . . . . . 112 ALA C . 27044 1 106 . 1 1 23 23 ALA CA C 13 55.322 0.016 . 1 . . . . . 112 ALA CA . 27044 1 107 . 1 1 23 23 ALA CB C 13 16.911 0.034 . 1 . . . . . 112 ALA CB . 27044 1 108 . 1 1 23 23 ALA N N 15 123.140 0.009 . 1 . . . . . 112 ALA N . 27044 1 109 . 1 1 24 24 MET H H 1 8.460 0.003 . 1 . . . . . 113 MET H . 27044 1 110 . 1 1 24 24 MET C C 13 180.821 0.003 . 1 . . . . . 113 MET C . 27044 1 111 . 1 1 24 24 MET CA C 13 58.002 0.050 . 1 . . . . . 113 MET CA . 27044 1 112 . 1 1 24 24 MET CB C 13 31.168 0.013 . 1 . . . . . 113 MET CB . 27044 1 113 . 1 1 24 24 MET N N 15 118.588 0.004 . 1 . . . . . 113 MET N . 27044 1 114 . 1 1 25 25 ALA H H 1 7.904 0.002 . 1 . . . . . 114 ALA H . 27044 1 115 . 1 1 25 25 ALA C C 13 178.683 0.000 . 1 . . . . . 114 ALA C . 27044 1 116 . 1 1 25 25 ALA CA C 13 54.896 0.012 . 1 . . . . . 114 ALA CA . 27044 1 117 . 1 1 25 25 ALA CB C 13 17.750 0.029 . 1 . . . . . 114 ALA CB . 27044 1 118 . 1 1 25 25 ALA N N 15 124.673 0.003 . 1 . . . . . 114 ALA N . 27044 1 119 . 1 1 26 26 ASN H H 1 7.495 0.002 . 1 . . . . . 115 ASN H . 27044 1 120 . 1 1 26 26 ASN C C 13 173.989 0.007 . 1 . . . . . 115 ASN C . 27044 1 121 . 1 1 26 26 ASN CA C 13 52.917 0.080 . 1 . . . . . 115 ASN CA . 27044 1 122 . 1 1 26 26 ASN CB C 13 39.082 0.000 . 1 . . . . . 115 ASN CB . 27044 1 123 . 1 1 26 26 ASN N N 15 116.316 0.007 . 1 . . . . . 115 ASN N . 27044 1 124 . 1 1 27 27 LYS H H 1 7.814 0.002 . 1 . . . . . 116 LYS H . 27044 1 125 . 1 1 27 27 LYS C C 13 173.902 0.010 . 1 . . . . . 116 LYS C . 27044 1 126 . 1 1 27 27 LYS CA C 13 57.387 0.052 . 1 . . . . . 116 LYS CA . 27044 1 127 . 1 1 27 27 LYS CB C 13 28.678 0.021 . 1 . . . . . 116 LYS CB . 27044 1 128 . 1 1 27 27 LYS N N 15 115.163 0.022 . 1 . . . . . 116 LYS N . 27044 1 129 . 1 1 28 28 ASP H H 1 8.102 0.002 . 1 . . . . . 117 ASP H . 27044 1 130 . 1 1 28 28 ASP C C 13 176.304 0.005 . 1 . . . . . 117 ASP C . 27044 1 131 . 1 1 28 28 ASP CA C 13 51.113 0.017 . 1 . . . . . 117 ASP CA . 27044 1 132 . 1 1 28 28 ASP CB C 13 39.292 0.043 . 1 . . . . . 117 ASP CB . 27044 1 133 . 1 1 28 28 ASP N N 15 120.675 0.011 . 1 . . . . . 117 ASP N . 27044 1 134 . 1 1 29 29 TYR H H 1 6.976 0.003 . 1 . . . . . 118 TYR H . 27044 1 135 . 1 1 29 29 TYR C C 13 177.797 0.007 . 1 . . . . . 118 TYR C . 27044 1 136 . 1 1 29 29 TYR CA C 13 60.877 0.016 . 1 . . . . . 118 TYR CA . 27044 1 137 . 1 1 29 29 TYR CB C 13 37.628 0.005 . 1 . . . . . 118 TYR CB . 27044 1 138 . 1 1 29 29 TYR N N 15 121.195 0.022 . 1 . . . . . 118 TYR N . 27044 1 139 . 1 1 30 30 GLU H H 1 8.932 0.005 . 1 . . . . . 119 GLU H . 27044 1 140 . 1 1 30 30 GLU C C 13 179.032 0.001 . 1 . . . . . 119 GLU C . 27044 1 141 . 1 1 30 30 GLU CA C 13 59.900 0.019 . 1 . . . . . 119 GLU CA . 27044 1 142 . 1 1 30 30 GLU CB C 13 28.989 0.026 . 1 . . . . . 119 GLU CB . 27044 1 143 . 1 1 30 30 GLU N N 15 119.165 0.012 . 1 . . . . . 119 GLU N . 27044 1 144 . 1 1 31 31 LEU H H 1 7.364 0.003 . 1 . . . . . 120 LEU H . 27044 1 145 . 1 1 31 31 LEU C C 13 178.610 0.003 . 1 . . . . . 120 LEU C . 27044 1 146 . 1 1 31 31 LEU CA C 13 57.456 0.028 . 1 . . . . . 120 LEU CA . 27044 1 147 . 1 1 31 31 LEU CB C 13 41.468 0.026 . 1 . . . . . 120 LEU CB . 27044 1 148 . 1 1 31 31 LEU N N 15 122.343 0.004 . 1 . . . . . 120 LEU N . 27044 1 149 . 1 1 32 32 ALA H H 1 7.919 0.004 . 1 . . . . . 121 ALA H . 27044 1 150 . 1 1 32 32 ALA C C 13 178.177 0.011 . 1 . . . . . 121 ALA C . 27044 1 151 . 1 1 32 32 ALA CA C 13 56.084 0.116 . 1 . . . . . 121 ALA CA . 27044 1 152 . 1 1 32 32 ALA CB C 13 18.263 0.084 . 1 . . . . . 121 ALA CB . 27044 1 153 . 1 1 32 32 ALA N N 15 121.319 0.008 . 1 . . . . . 121 ALA N . 27044 1 154 . 1 1 33 33 ILE H H 1 8.292 0.005 . 1 . . . . . 122 ILE H . 27044 1 155 . 1 1 33 33 ILE C C 13 179.576 0.004 . 1 . . . . . 122 ILE C . 27044 1 156 . 1 1 33 33 ILE CA C 13 66.780 0.042 . 1 . . . . . 122 ILE CA . 27044 1 157 . 1 1 33 33 ILE CB C 13 37.519 0.005 . 1 . . . . . 122 ILE CB . 27044 1 158 . 1 1 33 33 ILE N N 15 117.404 0.019 . 1 . . . . . 122 ILE N . 27044 1 159 . 1 1 34 34 ASN H H 1 7.924 0.004 . 1 . . . . . 123 ASN H . 27044 1 160 . 1 1 34 34 ASN C C 13 177.730 0.012 . 1 . . . . . 123 ASN C . 27044 1 161 . 1 1 34 34 ASN CA C 13 57.174 0.053 . 1 . . . . . 123 ASN CA . 27044 1 162 . 1 1 34 34 ASN CB C 13 38.394 0.027 . 1 . . . . . 123 ASN CB . 27044 1 163 . 1 1 34 34 ASN N N 15 123.306 0.003 . 1 . . . . . 123 ASN N . 27044 1 164 . 1 1 35 35 LYS H H 1 8.453 0.002 . 1 . . . . . 124 LYS H . 27044 1 165 . 1 1 35 35 LYS C C 13 179.290 0.025 . 1 . . . . . 124 LYS C . 27044 1 166 . 1 1 35 35 LYS CA C 13 57.518 0.037 . 1 . . . . . 124 LYS CA . 27044 1 167 . 1 1 35 35 LYS CB C 13 30.364 0.001 . 1 . . . . . 124 LYS CB . 27044 1 168 . 1 1 35 35 LYS N N 15 120.498 0.001 . 1 . . . . . 124 LYS N . 27044 1 169 . 1 1 36 36 TYR H H 1 8.842 0.008 . 1 . . . . . 125 TYR H . 27044 1 170 . 1 1 36 36 TYR C C 13 178.112 0.002 . 1 . . . . . 125 TYR C . 27044 1 171 . 1 1 36 36 TYR CA C 13 59.007 0.034 . 1 . . . . . 125 TYR CA . 27044 1 172 . 1 1 36 36 TYR CB C 13 37.463 0.005 . 1 . . . . . 125 TYR CB . 27044 1 173 . 1 1 36 36 TYR N N 15 117.270 0.037 . 1 . . . . . 125 TYR N . 27044 1 174 . 1 1 37 37 THR H H 1 8.291 0.003 . 1 . . . . . 126 THR H . 27044 1 175 . 1 1 37 37 THR C C 13 175.676 0.000 . 1 . . . . . 126 THR C . 27044 1 176 . 1 1 37 37 THR CA C 13 67.487 0.015 . 1 . . . . . 126 THR CA . 27044 1 177 . 1 1 37 37 THR CB C 13 68.494 0.065 . 1 . . . . . 126 THR CB . 27044 1 178 . 1 1 37 37 THR N N 15 116.370 0.002 . 1 . . . . . 126 THR N . 27044 1 179 . 1 1 38 38 GLU H H 1 7.943 0.002 . 1 . . . . . 127 GLU H . 27044 1 180 . 1 1 38 38 GLU C C 13 178.360 0.003 . 1 . . . . . 127 GLU C . 27044 1 181 . 1 1 38 38 GLU CA C 13 59.614 0.003 . 1 . . . . . 127 GLU CA . 27044 1 182 . 1 1 38 38 GLU CB C 13 29.600 0.009 . 1 . . . . . 127 GLU CB . 27044 1 183 . 1 1 38 38 GLU N N 15 123.483 0.003 . 1 . . . . . 127 GLU N . 27044 1 184 . 1 1 39 39 ALA H H 1 8.060 0.004 . 1 . . . . . 128 ALA H . 27044 1 185 . 1 1 39 39 ALA C C 13 178.208 0.010 . 1 . . . . . 128 ALA C . 27044 1 186 . 1 1 39 39 ALA CA C 13 56.029 0.005 . 1 . . . . . 128 ALA CA . 27044 1 187 . 1 1 39 39 ALA CB C 13 16.460 0.005 . 1 . . . . . 128 ALA CB . 27044 1 188 . 1 1 39 39 ALA N N 15 123.767 0.003 . 1 . . . . . 128 ALA N . 27044 1 189 . 1 1 40 40 ILE H H 1 7.848 0.003 . 1 . . . . . 129 ILE H . 27044 1 190 . 1 1 40 40 ILE C C 13 176.496 0.002 . 1 . . . . . 129 ILE C . 27044 1 191 . 1 1 40 40 ILE CA C 13 64.715 0.017 . 1 . . . . . 129 ILE CA . 27044 1 192 . 1 1 40 40 ILE CB C 13 39.040 0.053 . 1 . . . . . 129 ILE CB . 27044 1 193 . 1 1 40 40 ILE N N 15 119.266 0.002 . 1 . . . . . 129 ILE N . 27044 1 194 . 1 1 41 41 LYS H H 1 7.656 0.003 . 1 . . . . . 130 LYS H . 27044 1 195 . 1 1 41 41 LYS C C 13 179.312 0.001 . 1 . . . . . 130 LYS C . 27044 1 196 . 1 1 41 41 LYS CA C 13 58.971 0.032 . 1 . . . . . 130 LYS CA . 27044 1 197 . 1 1 41 41 LYS CB C 13 32.341 0.050 . 1 . . . . . 130 LYS CB . 27044 1 198 . 1 1 41 41 LYS N N 15 117.817 0.001 . 1 . . . . . 130 LYS N . 27044 1 199 . 1 1 42 42 VAL H H 1 7.471 0.004 . 1 . . . . . 131 VAL H . 27044 1 200 . 1 1 42 42 VAL C C 13 175.783 0.005 . 1 . . . . . 131 VAL C . 27044 1 201 . 1 1 42 42 VAL CA C 13 65.145 0.006 . 1 . . . . . 131 VAL CA . 27044 1 202 . 1 1 42 42 VAL CB C 13 32.200 0.017 . 1 . . . . . 131 VAL CB . 27044 1 203 . 1 1 42 42 VAL N N 15 118.217 0.002 . 1 . . . . . 131 VAL N . 27044 1 204 . 1 1 43 43 LEU H H 1 8.491 0.005 . 1 . . . . . 132 LEU H . 27044 1 205 . 1 1 43 43 LEU C C 13 179.245 0.000 . 1 . . . . . 132 LEU C . 27044 1 206 . 1 1 43 43 LEU CA C 13 52.348 0.000 . 1 . . . . . 132 LEU CA . 27044 1 207 . 1 1 43 43 LEU CB C 13 44.648 0.000 . 1 . . . . . 132 LEU CB . 27044 1 208 . 1 1 43 43 LEU N N 15 121.462 0.062 . 1 . . . . . 132 LEU N . 27044 1 209 . 1 1 44 44 PRO C C 13 178.660 0.000 . 1 . . . . . 133 PRO C . 27044 1 210 . 1 1 44 44 PRO CA C 13 65.003 0.000 . 1 . . . . . 133 PRO CA . 27044 1 211 . 1 1 44 44 PRO CB C 13 32.160 0.000 . 1 . . . . . 133 PRO CB . 27044 1 212 . 1 1 45 45 THR H H 1 7.150 0.003 . 1 . . . . . 134 THR H . 27044 1 213 . 1 1 45 45 THR C C 13 172.349 0.000 . 1 . . . . . 134 THR C . 27044 1 214 . 1 1 45 45 THR CA C 13 60.532 0.032 . 1 . . . . . 134 THR CA . 27044 1 215 . 1 1 45 45 THR CB C 13 67.965 0.031 . 1 . . . . . 134 THR CB . 27044 1 216 . 1 1 45 45 THR N N 15 108.232 0.015 . 1 . . . . . 134 THR N . 27044 1 217 . 1 1 46 46 ASN H H 1 7.864 0.003 . 1 . . . . . 135 ASN H . 27044 1 218 . 1 1 46 46 ASN C C 13 175.453 0.010 . 1 . . . . . 135 ASN C . 27044 1 219 . 1 1 46 46 ASN CA C 13 51.881 0.002 . 1 . . . . . 135 ASN CA . 27044 1 220 . 1 1 46 46 ASN CB C 13 39.250 0.000 . 1 . . . . . 135 ASN CB . 27044 1 221 . 1 1 46 46 ASN N N 15 120.722 0.011 . 1 . . . . . 135 ASN N . 27044 1 222 . 1 1 47 47 ALA H H 1 9.128 0.005 . 1 . . . . . 136 ALA H . 27044 1 223 . 1 1 47 47 ALA C C 13 178.608 0.002 . 1 . . . . . 136 ALA C . 27044 1 224 . 1 1 47 47 ALA CA C 13 55.573 0.023 . 1 . . . . . 136 ALA CA . 27044 1 225 . 1 1 47 47 ALA CB C 13 20.243 0.051 . 1 . . . . . 136 ALA CB . 27044 1 226 . 1 1 47 47 ALA N N 15 128.579 0.047 . 1 . . . . . 136 ALA N . 27044 1 227 . 1 1 48 48 ILE H H 1 7.685 0.004 . 1 . . . . . 137 ILE H . 27044 1 228 . 1 1 48 48 ILE C C 13 178.357 0.020 . 1 . . . . . 137 ILE C . 27044 1 229 . 1 1 48 48 ILE CA C 13 64.966 0.078 . 1 . . . . . 137 ILE CA . 27044 1 230 . 1 1 48 48 ILE CB C 13 37.379 0.073 . 1 . . . . . 137 ILE CB . 27044 1 231 . 1 1 48 48 ILE N N 15 116.319 0.005 . 1 . . . . . 137 ILE N . 27044 1 232 . 1 1 49 49 TYR H H 1 6.837 0.002 . 1 . . . . . 138 TYR H . 27044 1 233 . 1 1 49 49 TYR C C 13 178.401 0.003 . 1 . . . . . 138 TYR C . 27044 1 234 . 1 1 49 49 TYR CA C 13 57.931 0.008 . 1 . . . . . 138 TYR CA . 27044 1 235 . 1 1 49 49 TYR CB C 13 36.856 0.001 . 1 . . . . . 138 TYR CB . 27044 1 236 . 1 1 49 49 TYR N N 15 117.627 0.047 . 1 . . . . . 138 TYR N . 27044 1 237 . 1 1 50 50 TYR H H 1 6.881 0.003 . 1 . . . . . 139 TYR H . 27044 1 238 . 1 1 50 50 TYR C C 13 178.068 0.013 . 1 . . . . . 139 TYR C . 27044 1 239 . 1 1 50 50 TYR CA C 13 62.426 0.020 . 1 . . . . . 139 TYR CA . 27044 1 240 . 1 1 50 50 TYR CB C 13 38.566 0.094 . 1 . . . . . 139 TYR CB . 27044 1 241 . 1 1 50 50 TYR N N 15 116.222 0.004 . 1 . . . . . 139 TYR N . 27044 1 242 . 1 1 51 51 ALA H H 1 8.104 0.006 . 1 . . . . . 140 ALA H . 27044 1 243 . 1 1 51 51 ALA C C 13 179.407 0.000 . 1 . . . . . 140 ALA C . 27044 1 244 . 1 1 51 51 ALA CA C 13 55.481 0.067 . 1 . . . . . 140 ALA CA . 27044 1 245 . 1 1 51 51 ALA CB C 13 17.833 0.021 . 1 . . . . . 140 ALA CB . 27044 1 246 . 1 1 51 51 ALA N N 15 122.167 0.003 . 1 . . . . . 140 ALA N . 27044 1 247 . 1 1 52 52 ASN H H 1 8.479 0.007 . 1 . . . . . 141 ASN H . 27044 1 248 . 1 1 52 52 ASN C C 13 177.076 0.008 . 1 . . . . . 141 ASN C . 27044 1 249 . 1 1 52 52 ASN CA C 13 55.197 0.024 . 1 . . . . . 141 ASN CA . 27044 1 250 . 1 1 52 52 ASN CB C 13 34.999 0.067 . 1 . . . . . 141 ASN CB . 27044 1 251 . 1 1 52 52 ASN N N 15 119.329 0.001 . 1 . . . . . 141 ASN N . 27044 1 252 . 1 1 53 53 ARG H H 1 7.911 0.003 . 1 . . . . . 142 ARG H . 27044 1 253 . 1 1 53 53 ARG C C 13 178.159 0.001 . 1 . . . . . 142 ARG C . 27044 1 254 . 1 1 53 53 ARG CA C 13 61.141 0.035 . 1 . . . . . 142 ARG CA . 27044 1 255 . 1 1 53 53 ARG CB C 13 30.256 0.006 . 1 . . . . . 142 ARG CB . 27044 1 256 . 1 1 53 53 ARG N N 15 124.052 0.005 . 1 . . . . . 142 ARG N . 27044 1 257 . 1 1 54 54 ALA H H 1 8.761 0.002 . 1 . . . . . 143 ALA H . 27044 1 258 . 1 1 54 54 ALA C C 13 179.573 0.010 . 1 . . . . . 143 ALA C . 27044 1 259 . 1 1 54 54 ALA CA C 13 56.075 0.037 . 1 . . . . . 143 ALA CA . 27044 1 260 . 1 1 54 54 ALA CB C 13 18.053 0.043 . 1 . . . . . 143 ALA CB . 27044 1 261 . 1 1 54 54 ALA N N 15 122.374 0.006 . 1 . . . . . 143 ALA N . 27044 1 262 . 1 1 55 55 ALA H H 1 7.490 0.002 . 1 . . . . . 144 ALA H . 27044 1 263 . 1 1 55 55 ALA C C 13 180.357 0.005 . 1 . . . . . 144 ALA C . 27044 1 264 . 1 1 55 55 ALA CA C 13 55.007 0.038 . 1 . . . . . 144 ALA CA . 27044 1 265 . 1 1 55 55 ALA CB C 13 17.540 0.058 . 1 . . . . . 144 ALA CB . 27044 1 266 . 1 1 55 55 ALA N N 15 120.156 0.005 . 1 . . . . . 144 ALA N . 27044 1 267 . 1 1 56 56 ALA H H 1 7.768 0.002 . 1 . . . . . 145 ALA H . 27044 1 268 . 1 1 56 56 ALA C C 13 178.830 0.009 . 1 . . . . . 145 ALA C . 27044 1 269 . 1 1 56 56 ALA CA C 13 56.019 0.000 . 1 . . . . . 145 ALA CA . 27044 1 270 . 1 1 56 56 ALA CB C 13 19.339 0.000 . 1 . . . . . 145 ALA CB . 27044 1 271 . 1 1 56 56 ALA N N 15 123.200 0.008 . 1 . . . . . 145 ALA N . 27044 1 272 . 1 1 57 57 HIS H H 1 8.625 0.007 . 1 . . . . . 146 HIS H . 27044 1 273 . 1 1 57 57 HIS C C 13 179.143 0.000 . 1 . . . . . 146 HIS C . 27044 1 274 . 1 1 57 57 HIS CA C 13 60.302 0.007 . 1 . . . . . 146 HIS CA . 27044 1 275 . 1 1 57 57 HIS CB C 13 27.777 0.009 . 1 . . . . . 146 HIS CB . 27044 1 276 . 1 1 57 57 HIS N N 15 114.977 0.009 . 1 . . . . . 146 HIS N . 27044 1 277 . 1 1 58 58 SER H H 1 9.152 0.009 . 1 . . . . . 147 SER H . 27044 1 278 . 1 1 58 58 SER CA C 13 64.120 0.033 . 1 . . . . . 147 SER CA . 27044 1 279 . 1 1 58 58 SER CB C 13 63.076 0.028 . 1 . . . . . 147 SER CB . 27044 1 280 . 1 1 58 58 SER N N 15 120.126 0.103 . 1 . . . . . 147 SER N . 27044 1 281 . 1 1 59 59 SER H H 1 7.979 0.003 . 1 . . . . . 148 SER H . 27044 1 282 . 1 1 59 59 SER C C 13 174.486 0.000 . 1 . . . . . 148 SER C . 27044 1 283 . 1 1 59 59 SER CA C 13 62.868 0.046 . 1 . . . . . 148 SER CA . 27044 1 284 . 1 1 59 59 SER CB C 13 61.490 0.039 . 1 . . . . . 148 SER CB . 27044 1 285 . 1 1 59 59 SER N N 15 122.045 0.009 . 1 . . . . . 148 SER N . 27044 1 286 . 1 1 60 60 LEU H H 1 6.920 0.003 . 1 . . . . . 149 LEU H . 27044 1 287 . 1 1 60 60 LEU C C 13 175.564 0.011 . 1 . . . . . 149 LEU C . 27044 1 288 . 1 1 60 60 LEU CA C 13 54.349 0.036 . 1 . . . . . 149 LEU CA . 27044 1 289 . 1 1 60 60 LEU CB C 13 42.638 0.012 . 1 . . . . . 149 LEU CB . 27044 1 290 . 1 1 60 60 LEU N N 15 121.002 0.003 . 1 . . . . . 149 LEU N . 27044 1 291 . 1 1 61 61 LYS H H 1 7.750 0.004 . 1 . . . . . 150 LYS H . 27044 1 292 . 1 1 61 61 LYS C C 13 175.495 0.005 . 1 . . . . . 150 LYS C . 27044 1 293 . 1 1 61 61 LYS CA C 13 57.426 0.002 . 1 . . . . . 150 LYS CA . 27044 1 294 . 1 1 61 61 LYS CB C 13 28.521 0.031 . 1 . . . . . 150 LYS CB . 27044 1 295 . 1 1 61 61 LYS N N 15 114.365 0.010 . 1 . . . . . 150 LYS N . 27044 1 296 . 1 1 62 62 GLU H H 1 7.970 0.016 . 1 . . . . . 151 GLU H . 27044 1 297 . 1 1 62 62 GLU C C 13 178.177 0.003 . 1 . . . . . 151 GLU C . 27044 1 298 . 1 1 62 62 GLU CA C 13 53.199 0.041 . 1 . . . . . 151 GLU CA . 27044 1 299 . 1 1 62 62 GLU CB C 13 27.029 0.017 . 1 . . . . . 151 GLU CB . 27044 1 300 . 1 1 62 62 GLU N N 15 121.851 0.006 . 1 . . . . . 151 GLU N . 27044 1 301 . 1 1 63 63 TYR H H 1 7.156 0.004 . 1 . . . . . 152 TYR H . 27044 1 302 . 1 1 63 63 TYR C C 13 177.420 0.001 . 1 . . . . . 152 TYR C . 27044 1 303 . 1 1 63 63 TYR CA C 13 61.224 0.046 . 1 . . . . . 152 TYR CA . 27044 1 304 . 1 1 63 63 TYR CB C 13 38.007 0.012 . 1 . . . . . 152 TYR CB . 27044 1 305 . 1 1 63 63 TYR N N 15 119.718 0.065 . 1 . . . . . 152 TYR N . 27044 1 306 . 1 1 64 64 ASP H H 1 8.661 0.006 . 1 . . . . . 153 ASP H . 27044 1 307 . 1 1 64 64 ASP C C 13 179.483 0.009 . 1 . . . . . 153 ASP C . 27044 1 308 . 1 1 64 64 ASP CA C 13 57.780 0.019 . 1 . . . . . 153 ASP CA . 27044 1 309 . 1 1 64 64 ASP CB C 13 39.528 0.046 . 1 . . . . . 153 ASP CB . 27044 1 310 . 1 1 64 64 ASP N N 15 119.505 0.086 . 1 . . . . . 153 ASP N . 27044 1 311 . 1 1 65 65 GLN H H 1 8.079 0.003 . 1 . . . . . 154 GLN H . 27044 1 312 . 1 1 65 65 GLN C C 13 177.951 0.018 . 1 . . . . . 154 GLN C . 27044 1 313 . 1 1 65 65 GLN CA C 13 58.674 0.030 . 1 . . . . . 154 GLN CA . 27044 1 314 . 1 1 65 65 GLN CB C 13 27.103 0.025 . 1 . . . . . 154 GLN CB . 27044 1 315 . 1 1 65 65 GLN N N 15 120.771 0.009 . 1 . . . . . 154 GLN N . 27044 1 316 . 1 1 66 66 ALA H H 1 8.001 0.007 . 1 . . . . . 155 ALA H . 27044 1 317 . 1 1 66 66 ALA C C 13 179.044 0.008 . 1 . . . . . 155 ALA C . 27044 1 318 . 1 1 66 66 ALA CA C 13 56.279 0.004 . 1 . . . . . 155 ALA CA . 27044 1 319 . 1 1 66 66 ALA CB C 13 20.566 0.009 . 1 . . . . . 155 ALA CB . 27044 1 320 . 1 1 66 66 ALA N N 15 122.826 0.005 . 1 . . . . . 155 ALA N . 27044 1 321 . 1 1 67 67 VAL H H 1 8.438 0.002 . 1 . . . . . 156 VAL H . 27044 1 322 . 1 1 67 67 VAL C C 13 177.121 0.008 . 1 . . . . . 156 VAL C . 27044 1 323 . 1 1 67 67 VAL CA C 13 67.615 0.015 . 1 . . . . . 156 VAL CA . 27044 1 324 . 1 1 67 67 VAL CB C 13 31.700 0.003 . 1 . . . . . 156 VAL CB . 27044 1 325 . 1 1 67 67 VAL N N 15 118.257 0.006 . 1 . . . . . 156 VAL N . 27044 1 326 . 1 1 68 68 LYS H H 1 7.284 0.002 . 1 . . . . . 157 LYS H . 27044 1 327 . 1 1 68 68 LYS C C 13 179.580 0.010 . 1 . . . . . 157 LYS C . 27044 1 328 . 1 1 68 68 LYS CA C 13 59.495 0.046 . 1 . . . . . 157 LYS CA . 27044 1 329 . 1 1 68 68 LYS CB C 13 32.055 0.033 . 1 . . . . . 157 LYS CB . 27044 1 330 . 1 1 68 68 LYS N N 15 118.536 0.005 . 1 . . . . . 157 LYS N . 27044 1 331 . 1 1 69 69 ASP H H 1 8.024 0.010 . 1 . . . . . 158 ASP H . 27044 1 332 . 1 1 69 69 ASP C C 13 178.357 0.002 . 1 . . . . . 158 ASP C . 27044 1 333 . 1 1 69 69 ASP CA C 13 57.990 0.028 . 1 . . . . . 158 ASP CA . 27044 1 334 . 1 1 69 69 ASP CB C 13 40.245 0.012 . 1 . . . . . 158 ASP CB . 27044 1 335 . 1 1 69 69 ASP N N 15 121.053 0.013 . 1 . . . . . 158 ASP N . 27044 1 336 . 1 1 70 70 ALA H H 1 8.891 0.003 . 1 . . . . . 159 ALA H . 27044 1 337 . 1 1 70 70 ALA C C 13 179.181 0.001 . 1 . . . . . 159 ALA C . 27044 1 338 . 1 1 70 70 ALA CA C 13 55.738 0.011 . 1 . . . . . 159 ALA CA . 27044 1 339 . 1 1 70 70 ALA CB C 13 18.345 0.010 . 1 . . . . . 159 ALA CB . 27044 1 340 . 1 1 70 70 ALA N N 15 125.273 0.002 . 1 . . . . . 159 ALA N . 27044 1 341 . 1 1 71 71 GLU H H 1 8.846 0.004 . 1 . . . . . 160 GLU H . 27044 1 342 . 1 1 71 71 GLU C C 13 180.891 0.002 . 1 . . . . . 160 GLU C . 27044 1 343 . 1 1 71 71 GLU CA C 13 59.868 0.013 . 1 . . . . . 160 GLU CA . 27044 1 344 . 1 1 71 71 GLU CB C 13 28.752 0.054 . 1 . . . . . 160 GLU CB . 27044 1 345 . 1 1 71 71 GLU N N 15 116.549 0.002 . 1 . . . . . 160 GLU N . 27044 1 346 . 1 1 72 72 SER H H 1 8.342 0.004 . 1 . . . . . 161 SER H . 27044 1 347 . 1 1 72 72 SER C C 13 175.529 0.000 . 1 . . . . . 161 SER C . 27044 1 348 . 1 1 72 72 SER CA C 13 62.686 0.006 . 1 . . . . . 161 SER CA . 27044 1 349 . 1 1 72 72 SER N N 15 119.874 0.008 . 1 . . . . . 161 SER N . 27044 1 350 . 1 1 73 73 ALA H H 1 7.880 0.008 . 1 . . . . . 162 ALA H . 27044 1 351 . 1 1 73 73 ALA C C 13 178.635 0.003 . 1 . . . . . 162 ALA C . 27044 1 352 . 1 1 73 73 ALA CA C 13 55.953 0.013 . 1 . . . . . 162 ALA CA . 27044 1 353 . 1 1 73 73 ALA CB C 13 17.788 0.007 . 1 . . . . . 162 ALA CB . 27044 1 354 . 1 1 73 73 ALA N N 15 124.933 0.010 . 1 . . . . . 162 ALA N . 27044 1 355 . 1 1 74 74 ILE H H 1 8.006 0.004 . 1 . . . . . 163 ILE H . 27044 1 356 . 1 1 74 74 ILE C C 13 177.049 0.008 . 1 . . . . . 163 ILE C . 27044 1 357 . 1 1 74 74 ILE CA C 13 64.622 0.023 . 1 . . . . . 163 ILE CA . 27044 1 358 . 1 1 74 74 ILE CB C 13 39.141 0.054 . 1 . . . . . 163 ILE CB . 27044 1 359 . 1 1 74 74 ILE N N 15 119.270 0.011 . 1 . . . . . 163 ILE N . 27044 1 360 . 1 1 75 75 SER H H 1 7.719 0.002 . 1 . . . . . 164 SER H . 27044 1 361 . 1 1 75 75 SER C C 13 176.563 0.000 . 1 . . . . . 164 SER C . 27044 1 362 . 1 1 75 75 SER CA C 13 60.865 0.015 . 1 . . . . . 164 SER CA . 27044 1 363 . 1 1 75 75 SER CB C 13 63.253 0.007 . 1 . . . . . 164 SER CB . 27044 1 364 . 1 1 75 75 SER N N 15 113.594 0.103 . 1 . . . . . 164 SER N . 27044 1 365 . 1 1 76 76 ILE H H 1 7.662 0.004 . 1 . . . . . 165 ILE H . 27044 1 366 . 1 1 76 76 ILE C C 13 176.925 0.002 . 1 . . . . . 165 ILE C . 27044 1 367 . 1 1 76 76 ILE CA C 13 64.210 0.041 . 1 . . . . . 165 ILE CA . 27044 1 368 . 1 1 76 76 ILE CB C 13 39.032 0.016 . 1 . . . . . 165 ILE CB . 27044 1 369 . 1 1 76 76 ILE N N 15 121.833 0.004 . 1 . . . . . 165 ILE N . 27044 1 370 . 1 1 77 77 ASP H H 1 8.190 0.003 . 1 . . . . . 166 ASP H . 27044 1 371 . 1 1 77 77 ASP CA C 13 50.920 0.000 . 1 . . . . . 166 ASP CA . 27044 1 372 . 1 1 77 77 ASP CB C 13 41.782 0.000 . 1 . . . . . 166 ASP CB . 27044 1 373 . 1 1 77 77 ASP N N 15 115.459 0.003 . 1 . . . . . 166 ASP N . 27044 1 374 . 1 1 78 78 PRO C C 13 178.497 0.000 . 1 . . . . . 167 PRO C . 27044 1 375 . 1 1 78 78 PRO CA C 13 63.725 0.000 . 1 . . . . . 167 PRO CA . 27044 1 376 . 1 1 78 78 PRO CB C 13 32.054 0.051 . 1 . . . . . 167 PRO CB . 27044 1 377 . 1 1 79 79 SER H H 1 8.425 0.002 . 1 . . . . . 168 SER H . 27044 1 378 . 1 1 79 79 SER C C 13 173.377 0.000 . 1 . . . . . 168 SER C . 27044 1 379 . 1 1 79 79 SER CA C 13 58.642 0.033 . 1 . . . . . 168 SER CA . 27044 1 380 . 1 1 79 79 SER CB C 13 64.317 0.042 . 1 . . . . . 168 SER CB . 27044 1 381 . 1 1 79 79 SER N N 15 116.264 0.006 . 1 . . . . . 168 SER N . 27044 1 382 . 1 1 80 80 TYR H H 1 7.721 0.005 . 1 . . . . . 169 TYR H . 27044 1 383 . 1 1 80 80 TYR C C 13 177.973 0.005 . 1 . . . . . 169 TYR C . 27044 1 384 . 1 1 80 80 TYR CA C 13 55.754 0.023 . 1 . . . . . 169 TYR CA . 27044 1 385 . 1 1 80 80 TYR CB C 13 36.598 0.040 . 1 . . . . . 169 TYR CB . 27044 1 386 . 1 1 80 80 TYR N N 15 124.920 0.003 . 1 . . . . . 169 TYR N . 27044 1 387 . 1 1 81 81 PHE H H 1 8.969 0.026 . 1 . . . . . 170 PHE H . 27044 1 388 . 1 1 81 81 PHE C C 13 176.564 0.000 . 1 . . . . . 170 PHE C . 27044 1 389 . 1 1 81 81 PHE CA C 13 61.030 0.000 . 1 . . . . . 170 PHE CA . 27044 1 390 . 1 1 81 81 PHE CB C 13 38.055 0.000 . 1 . . . . . 170 PHE CB . 27044 1 391 . 1 1 81 81 PHE N N 15 128.445 0.008 . 1 . . . . . 170 PHE N . 27044 1 392 . 1 1 82 82 ARG C C 13 178.258 0.000 . 1 . . . . . 171 ARG C . 27044 1 393 . 1 1 82 82 ARG CA C 13 57.994 0.045 . 1 . . . . . 171 ARG CA . 27044 1 394 . 1 1 82 82 ARG CB C 13 29.654 0.014 . 1 . . . . . 171 ARG CB . 27044 1 395 . 1 1 83 83 GLY H H 1 6.933 0.002 . 1 . . . . . 172 GLY H . 27044 1 396 . 1 1 83 83 GLY C C 13 174.409 0.000 . 1 . . . . . 172 GLY C . 27044 1 397 . 1 1 83 83 GLY CA C 13 47.905 0.026 . 1 . . . . . 172 GLY CA . 27044 1 398 . 1 1 83 83 GLY N N 15 105.351 0.004 . 1 . . . . . 172 GLY N . 27044 1 399 . 1 1 84 84 TYR H H 1 6.622 0.007 . 1 . . . . . 173 TYR H . 27044 1 400 . 1 1 84 84 TYR C C 13 178.514 0.016 . 1 . . . . . 173 TYR C . 27044 1 401 . 1 1 84 84 TYR CA C 13 61.423 0.032 . 1 . . . . . 173 TYR CA . 27044 1 402 . 1 1 84 84 TYR CB C 13 37.825 0.020 . 1 . . . . . 173 TYR CB . 27044 1 403 . 1 1 84 84 TYR N N 15 118.856 0.007 . 1 . . . . . 173 TYR N . 27044 1 404 . 1 1 85 85 SER H H 1 7.947 0.012 . 1 . . . . . 174 SER H . 27044 1 405 . 1 1 85 85 SER C C 13 177.142 0.000 . 1 . . . . . 174 SER C . 27044 1 406 . 1 1 85 85 SER CA C 13 63.018 0.057 . 1 . . . . . 174 SER CA . 27044 1 407 . 1 1 85 85 SER N N 15 115.812 0.004 . 1 . . . . . 174 SER N . 27044 1 408 . 1 1 86 86 ARG H H 1 8.077 0.011 . 1 . . . . . 175 ARG H . 27044 1 409 . 1 1 86 86 ARG C C 13 179.367 0.013 . 1 . . . . . 175 ARG C . 27044 1 410 . 1 1 86 86 ARG CA C 13 57.786 0.010 . 1 . . . . . 175 ARG CA . 27044 1 411 . 1 1 86 86 ARG CB C 13 29.186 0.040 . 1 . . . . . 175 ARG CB . 27044 1 412 . 1 1 86 86 ARG N N 15 118.868 0.180 . 1 . . . . . 175 ARG N . 27044 1 413 . 1 1 87 87 LEU H H 1 7.908 0.004 . 1 . . . . . 176 LEU H . 27044 1 414 . 1 1 87 87 LEU C C 13 177.810 0.001 . 1 . . . . . 176 LEU C . 27044 1 415 . 1 1 87 87 LEU CA C 13 58.210 0.025 . 1 . . . . . 176 LEU CA . 27044 1 416 . 1 1 87 87 LEU CB C 13 42.368 0.068 . 1 . . . . . 176 LEU CB . 27044 1 417 . 1 1 87 87 LEU N N 15 122.827 0.000 . 1 . . . . . 176 LEU N . 27044 1 418 . 1 1 88 88 GLY H H 1 8.684 0.006 . 1 . . . . . 177 GLY H . 27044 1 419 . 1 1 88 88 GLY C C 13 174.275 0.009 . 1 . . . . . 177 GLY C . 27044 1 420 . 1 1 88 88 GLY CA C 13 47.804 0.017 . 1 . . . . . 177 GLY CA . 27044 1 421 . 1 1 88 88 GLY N N 15 106.010 0.010 . 1 . . . . . 177 GLY N . 27044 1 422 . 1 1 89 89 PHE H H 1 8.043 0.004 . 1 . . . . . 178 PHE H . 27044 1 423 . 1 1 89 89 PHE C C 13 178.118 0.016 . 1 . . . . . 178 PHE C . 27044 1 424 . 1 1 89 89 PHE CA C 13 62.417 0.012 . 1 . . . . . 178 PHE CA . 27044 1 425 . 1 1 89 89 PHE CB C 13 39.653 0.041 . 1 . . . . . 178 PHE CB . 27044 1 426 . 1 1 89 89 PHE N N 15 122.403 0.063 . 1 . . . . . 178 PHE N . 27044 1 427 . 1 1 90 90 ALA H H 1 7.594 0.004 . 1 . . . . . 179 ALA H . 27044 1 428 . 1 1 90 90 ALA C C 13 178.654 0.013 . 1 . . . . . 179 ALA C . 27044 1 429 . 1 1 90 90 ALA CA C 13 55.266 0.003 . 1 . . . . . 179 ALA CA . 27044 1 430 . 1 1 90 90 ALA CB C 13 19.236 0.014 . 1 . . . . . 179 ALA CB . 27044 1 431 . 1 1 90 90 ALA N N 15 121.620 0.011 . 1 . . . . . 179 ALA N . 27044 1 432 . 1 1 91 91 LYS H H 1 8.379 0.005 . 1 . . . . . 180 LYS H . 27044 1 433 . 1 1 91 91 LYS C C 13 179.047 0.006 . 1 . . . . . 180 LYS C . 27044 1 434 . 1 1 91 91 LYS CA C 13 57.154 0.007 . 1 . . . . . 180 LYS CA . 27044 1 435 . 1 1 91 91 LYS CB C 13 31.693 0.010 . 1 . . . . . 180 LYS CB . 27044 1 436 . 1 1 91 91 LYS N N 15 115.412 0.020 . 1 . . . . . 180 LYS N . 27044 1 437 . 1 1 92 92 TYR H H 1 8.593 0.004 . 1 . . . . . 181 TYR H . 27044 1 438 . 1 1 92 92 TYR C C 13 179.866 0.003 . 1 . . . . . 181 TYR C . 27044 1 439 . 1 1 92 92 TYR CA C 13 62.514 0.009 . 1 . . . . . 181 TYR CA . 27044 1 440 . 1 1 92 92 TYR CB C 13 37.803 0.070 . 1 . . . . . 181 TYR CB . 27044 1 441 . 1 1 92 92 TYR N N 15 121.388 0.013 . 1 . . . . . 181 TYR N . 27044 1 442 . 1 1 93 93 ALA H H 1 7.932 0.004 . 1 . . . . . 182 ALA H . 27044 1 443 . 1 1 93 93 ALA C C 13 179.256 0.003 . 1 . . . . . 182 ALA C . 27044 1 444 . 1 1 93 93 ALA CA C 13 54.517 0.009 . 1 . . . . . 182 ALA CA . 27044 1 445 . 1 1 93 93 ALA CB C 13 16.528 0.042 . 1 . . . . . 182 ALA CB . 27044 1 446 . 1 1 93 93 ALA N N 15 124.397 0.011 . 1 . . . . . 182 ALA N . 27044 1 447 . 1 1 94 94 GLN H H 1 7.351 0.003 . 1 . . . . . 183 GLN H . 27044 1 448 . 1 1 94 94 GLN C C 13 176.195 0.008 . 1 . . . . . 183 GLN C . 27044 1 449 . 1 1 94 94 GLN CA C 13 56.035 0.019 . 1 . . . . . 183 GLN CA . 27044 1 450 . 1 1 94 94 GLN CB C 13 30.287 0.011 . 1 . . . . . 183 GLN CB . 27044 1 451 . 1 1 94 94 GLN N N 15 115.077 0.055 . 1 . . . . . 183 GLN N . 27044 1 452 . 1 1 95 95 GLY H H 1 7.731 0.002 . 1 . . . . . 184 GLY H . 27044 1 453 . 1 1 95 95 GLY C C 13 174.151 0.000 . 1 . . . . . 184 GLY C . 27044 1 454 . 1 1 95 95 GLY CA C 13 45.928 0.004 . 1 . . . . . 184 GLY CA . 27044 1 455 . 1 1 95 95 GLY N N 15 107.932 0.059 . 1 . . . . . 184 GLY N . 27044 1 456 . 1 1 96 96 LYS H H 1 7.807 0.006 . 1 . . . . . 185 LYS H . 27044 1 457 . 1 1 96 96 LYS C C 13 174.616 0.000 . 1 . . . . . 185 LYS C . 27044 1 458 . 1 1 96 96 LYS CA C 13 53.583 0.000 . 1 . . . . . 185 LYS CA . 27044 1 459 . 1 1 96 96 LYS CB C 13 31.899 0.000 . 1 . . . . . 185 LYS CB . 27044 1 460 . 1 1 96 96 LYS N N 15 119.142 0.004 . 1 . . . . . 185 LYS N . 27044 1 461 . 1 1 97 97 PRO C C 13 177.409 0.004 . 1 . . . . . 186 PRO C . 27044 1 462 . 1 1 97 97 PRO CA C 13 65.586 0.000 . 1 . . . . . 186 PRO CA . 27044 1 463 . 1 1 97 97 PRO CB C 13 31.144 0.011 . 1 . . . . . 186 PRO CB . 27044 1 464 . 1 1 98 98 GLU H H 1 9.219 0.026 . 1 . . . . . 187 GLU H . 27044 1 465 . 1 1 98 98 GLU C C 13 179.467 0.004 . 1 . . . . . 187 GLU C . 27044 1 466 . 1 1 98 98 GLU CA C 13 60.570 0.024 . 1 . . . . . 187 GLU CA . 27044 1 467 . 1 1 98 98 GLU CB C 13 28.071 0.040 . 1 . . . . . 187 GLU CB . 27044 1 468 . 1 1 98 98 GLU N N 15 121.876 0.016 . 1 . . . . . 187 GLU N . 27044 1 469 . 1 1 99 99 GLU H H 1 7.453 0.003 . 1 . . . . . 188 GLU H . 27044 1 470 . 1 1 99 99 GLU C C 13 180.036 0.006 . 1 . . . . . 188 GLU C . 27044 1 471 . 1 1 99 99 GLU CA C 13 59.336 0.008 . 1 . . . . . 188 GLU CA . 27044 1 472 . 1 1 99 99 GLU CB C 13 30.009 0.011 . 1 . . . . . 188 GLU CB . 27044 1 473 . 1 1 99 99 GLU N N 15 119.913 0.012 . 1 . . . . . 188 GLU N . 27044 1 474 . 1 1 100 100 ALA H H 1 7.971 0.004 . 1 . . . . . 189 ALA H . 27044 1 475 . 1 1 100 100 ALA C C 13 177.517 0.005 . 1 . . . . . 189 ALA C . 27044 1 476 . 1 1 100 100 ALA CA C 13 55.373 0.031 . 1 . . . . . 189 ALA CA . 27044 1 477 . 1 1 100 100 ALA CB C 13 18.739 0.000 . 1 . . . . . 189 ALA CB . 27044 1 478 . 1 1 100 100 ALA N N 15 123.574 0.071 . 1 . . . . . 189 ALA N . 27044 1 479 . 1 1 101 101 LEU H H 1 8.617 0.004 . 1 . . . . . 190 LEU H . 27044 1 480 . 1 1 101 101 LEU C C 13 177.931 0.008 . 1 . . . . . 190 LEU C . 27044 1 481 . 1 1 101 101 LEU CA C 13 58.961 0.035 . 1 . . . . . 190 LEU CA . 27044 1 482 . 1 1 101 101 LEU CB C 13 42.175 0.065 . 1 . . . . . 190 LEU CB . 27044 1 483 . 1 1 101 101 LEU N N 15 118.819 0.005 . 1 . . . . . 190 LEU N . 27044 1 484 . 1 1 102 102 GLU H H 1 7.283 0.014 . 1 . . . . . 191 GLU H . 27044 1 485 . 1 1 102 102 GLU C C 13 179.113 0.006 . 1 . . . . . 191 GLU C . 27044 1 486 . 1 1 102 102 GLU CA C 13 59.245 0.043 . 1 . . . . . 191 GLU CA . 27044 1 487 . 1 1 102 102 GLU CB C 13 29.461 0.036 . 1 . . . . . 191 GLU CB . 27044 1 488 . 1 1 102 102 GLU N N 15 116.592 0.002 . 1 . . . . . 191 GLU N . 27044 1 489 . 1 1 103 103 ALA H H 1 7.352 0.003 . 1 . . . . . 192 ALA H . 27044 1 490 . 1 1 103 103 ALA C C 13 179.442 0.000 . 1 . . . . . 192 ALA C . 27044 1 491 . 1 1 103 103 ALA CA C 13 55.614 0.024 . 1 . . . . . 192 ALA CA . 27044 1 492 . 1 1 103 103 ALA CB C 13 17.435 0.049 . 1 . . . . . 192 ALA CB . 27044 1 493 . 1 1 103 103 ALA N N 15 123.415 0.009 . 1 . . . . . 192 ALA N . 27044 1 494 . 1 1 104 104 TYR H H 1 8.883 0.003 . 1 . . . . . 193 TYR H . 27044 1 495 . 1 1 104 104 TYR C C 13 180.154 0.002 . 1 . . . . . 193 TYR C . 27044 1 496 . 1 1 104 104 TYR CA C 13 58.772 0.021 . 1 . . . . . 193 TYR CA . 27044 1 497 . 1 1 104 104 TYR CB C 13 37.408 0.006 . 1 . . . . . 193 TYR CB . 27044 1 498 . 1 1 104 104 TYR N N 15 116.219 0.003 . 1 . . . . . 193 TYR N . 27044 1 499 . 1 1 105 105 LYS H H 1 9.095 0.004 . 1 . . . . . 194 LYS H . 27044 1 500 . 1 1 105 105 LYS C C 13 177.869 0.002 . 1 . . . . . 194 LYS C . 27044 1 501 . 1 1 105 105 LYS CA C 13 59.251 0.054 . 1 . . . . . 194 LYS CA . 27044 1 502 . 1 1 105 105 LYS CB C 13 32.344 0.029 . 1 . . . . . 194 LYS CB . 27044 1 503 . 1 1 105 105 LYS N N 15 123.522 0.036 . 1 . . . . . 194 LYS N . 27044 1 504 . 1 1 106 106 LYS H H 1 7.504 0.003 . 1 . . . . . 195 LYS H . 27044 1 505 . 1 1 106 106 LYS C C 13 178.674 0.003 . 1 . . . . . 195 LYS C . 27044 1 506 . 1 1 106 106 LYS CA C 13 58.324 0.011 . 1 . . . . . 195 LYS CA . 27044 1 507 . 1 1 106 106 LYS CB C 13 30.772 0.030 . 1 . . . . . 195 LYS CB . 27044 1 508 . 1 1 106 106 LYS N N 15 120.732 0.005 . 1 . . . . . 195 LYS N . 27044 1 509 . 1 1 107 107 VAL H H 1 7.365 0.006 . 1 . . . . . 196 VAL H . 27044 1 510 . 1 1 107 107 VAL C C 13 177.342 0.008 . 1 . . . . . 196 VAL C . 27044 1 511 . 1 1 107 107 VAL CA C 13 67.955 0.008 . 1 . . . . . 196 VAL CA . 27044 1 512 . 1 1 107 107 VAL CB C 13 31.838 0.012 . 1 . . . . . 196 VAL CB . 27044 1 513 . 1 1 107 107 VAL N N 15 117.031 0.003 . 1 . . . . . 196 VAL N . 27044 1 514 . 1 1 108 108 LEU H H 1 7.003 0.010 . 1 . . . . . 197 LEU H . 27044 1 515 . 1 1 108 108 LEU C C 13 180.409 0.004 . 1 . . . . . 197 LEU C . 27044 1 516 . 1 1 108 108 LEU CA C 13 57.942 0.043 . 1 . . . . . 197 LEU CA . 27044 1 517 . 1 1 108 108 LEU CB C 13 40.149 0.025 . 1 . . . . . 197 LEU CB . 27044 1 518 . 1 1 108 108 LEU N N 15 117.084 0.008 . 1 . . . . . 197 LEU N . 27044 1 519 . 1 1 109 109 ASP H H 1 8.520 0.008 . 1 . . . . . 198 ASP H . 27044 1 520 . 1 1 109 109 ASP C C 13 178.781 0.005 . 1 . . . . . 198 ASP C . 27044 1 521 . 1 1 109 109 ASP CA C 13 57.115 0.000 . 1 . . . . . 198 ASP CA . 27044 1 522 . 1 1 109 109 ASP CB C 13 40.359 0.023 . 1 . . . . . 198 ASP CB . 27044 1 523 . 1 1 109 109 ASP N N 15 122.734 0.002 . 1 . . . . . 198 ASP N . 27044 1 524 . 1 1 110 110 ILE H H 1 8.217 0.002 . 1 . . . . . 199 ILE H . 27044 1 525 . 1 1 110 110 ILE C C 13 178.561 0.000 . 1 . . . . . 199 ILE C . 27044 1 526 . 1 1 110 110 ILE CA C 13 65.016 0.000 . 1 . . . . . 199 ILE CA . 27044 1 527 . 1 1 110 110 ILE CB C 13 39.364 0.038 . 1 . . . . . 199 ILE CB . 27044 1 528 . 1 1 110 110 ILE N N 15 120.778 0.003 . 1 . . . . . 199 ILE N . 27044 1 529 . 1 1 111 111 GLU H H 1 8.365 0.004 . 1 . . . . . 200 GLU H . 27044 1 530 . 1 1 111 111 GLU C C 13 178.983 0.000 . 1 . . . . . 200 GLU C . 27044 1 531 . 1 1 111 111 GLU CA C 13 57.047 0.043 . 1 . . . . . 200 GLU CA . 27044 1 532 . 1 1 111 111 GLU CB C 13 30.533 0.083 . 1 . . . . . 200 GLU CB . 27044 1 533 . 1 1 111 111 GLU N N 15 116.814 0.008 . 1 . . . . . 200 GLU N . 27044 1 534 . 1 1 112 112 GLY H H 1 8.272 0.009 . 1 . . . . . 201 GLY H . 27044 1 535 . 1 1 112 112 GLY C C 13 177.125 0.012 . 1 . . . . . 201 GLY C . 27044 1 536 . 1 1 112 112 GLY CA C 13 47.052 0.006 . 1 . . . . . 201 GLY CA . 27044 1 537 . 1 1 112 112 GLY N N 15 110.593 0.122 . 1 . . . . . 201 GLY N . 27044 1 538 . 1 1 113 113 ASP H H 1 9.181 0.003 . 1 . . . . . 202 ASP H . 27044 1 539 . 1 1 113 113 ASP C C 13 176.412 0.000 . 1 . . . . . 202 ASP C . 27044 1 540 . 1 1 113 113 ASP CA C 13 56.167 0.010 . 1 . . . . . 202 ASP CA . 27044 1 541 . 1 1 113 113 ASP CB C 13 40.180 0.021 . 1 . . . . . 202 ASP CB . 27044 1 542 . 1 1 113 113 ASP N N 15 128.377 0.015 . 1 . . . . . 202 ASP N . 27044 1 543 . 1 1 114 114 ASN H H 1 8.186 0.008 . 1 . . . . . 203 ASN H . 27044 1 544 . 1 1 114 114 ASN C C 13 175.848 0.021 . 1 . . . . . 203 ASN C . 27044 1 545 . 1 1 114 114 ASN CA C 13 53.015 0.073 . 1 . . . . . 203 ASN CA . 27044 1 546 . 1 1 114 114 ASN CB C 13 38.880 0.053 . 1 . . . . . 203 ASN CB . 27044 1 547 . 1 1 114 114 ASN N N 15 115.930 0.050 . 1 . . . . . 203 ASN N . 27044 1 548 . 1 1 115 115 ALA H H 1 7.557 0.015 . 1 . . . . . 204 ALA H . 27044 1 549 . 1 1 115 115 ALA C C 13 177.436 0.008 . 1 . . . . . 204 ALA C . 27044 1 550 . 1 1 115 115 ALA CA C 13 52.899 0.040 . 1 . . . . . 204 ALA CA . 27044 1 551 . 1 1 115 115 ALA CB C 13 19.106 0.073 . 1 . . . . . 204 ALA CB . 27044 1 552 . 1 1 115 115 ALA N N 15 124.057 0.031 . 1 . . . . . 204 ALA N . 27044 1 553 . 1 1 116 116 THR H H 1 8.199 0.016 . 1 . . . . . 205 THR H . 27044 1 554 . 1 1 116 116 THR C C 13 175.634 0.018 . 1 . . . . . 205 THR C . 27044 1 555 . 1 1 116 116 THR CA C 13 60.074 0.025 . 1 . . . . . 205 THR CA . 27044 1 556 . 1 1 116 116 THR CB C 13 71.518 0.000 . 1 . . . . . 205 THR CB . 27044 1 557 . 1 1 116 116 THR N N 15 115.127 0.033 . 1 . . . . . 205 THR N . 27044 1 558 . 1 1 117 117 GLU H H 1 8.903 0.004 . 1 . . . . . 206 GLU H . 27044 1 559 . 1 1 117 117 GLU C C 13 178.980 0.008 . 1 . . . . . 206 GLU C . 27044 1 560 . 1 1 117 117 GLU CA C 13 59.643 0.038 . 1 . . . . . 206 GLU CA . 27044 1 561 . 1 1 117 117 GLU CB C 13 28.919 0.000 . 1 . . . . . 206 GLU CB . 27044 1 562 . 1 1 117 117 GLU N N 15 121.078 0.005 . 1 . . . . . 206 GLU N . 27044 1 563 . 1 1 118 118 ALA H H 1 8.231 0.002 . 1 . . . . . 207 ALA H . 27044 1 564 . 1 1 118 118 ALA C C 13 179.309 0.000 . 1 . . . . . 207 ALA C . 27044 1 565 . 1 1 118 118 ALA CA C 13 55.384 0.083 . 1 . . . . . 207 ALA CA . 27044 1 566 . 1 1 118 118 ALA CB C 13 18.346 0.035 . 1 . . . . . 207 ALA CB . 27044 1 567 . 1 1 118 118 ALA N N 15 121.619 0.083 . 1 . . . . . 207 ALA N . 27044 1 568 . 1 1 119 119 MET H H 1 7.366 0.003 . 1 . . . . . 208 MET H . 27044 1 569 . 1 1 119 119 MET C C 13 180.432 0.096 . 1 . . . . . 208 MET C . 27044 1 570 . 1 1 119 119 MET CA C 13 58.901 0.005 . 1 . . . . . 208 MET CA . 27044 1 571 . 1 1 119 119 MET CB C 13 32.116 0.060 . 1 . . . . . 208 MET CB . 27044 1 572 . 1 1 119 119 MET N N 15 117.581 0.043 . 1 . . . . . 208 MET N . 27044 1 573 . 1 1 120 120 LYS H H 1 7.759 0.002 . 1 . . . . . 209 LYS H . 27044 1 574 . 1 1 120 120 LYS C C 13 178.361 0.017 . 1 . . . . . 209 LYS C . 27044 1 575 . 1 1 120 120 LYS CA C 13 60.337 0.032 . 1 . . . . . 209 LYS CA . 27044 1 576 . 1 1 120 120 LYS CB C 13 32.050 0.000 . 1 . . . . . 209 LYS CB . 27044 1 577 . 1 1 120 120 LYS N N 15 121.887 0.023 . 1 . . . . . 209 LYS N . 27044 1 578 . 1 1 121 121 ARG H H 1 8.509 0.003 . 1 . . . . . 210 ARG H . 27044 1 579 . 1 1 121 121 ARG C C 13 179.380 0.000 . 1 . . . . . 210 ARG C . 27044 1 580 . 1 1 121 121 ARG CA C 13 59.375 0.003 . 1 . . . . . 210 ARG CA . 27044 1 581 . 1 1 121 121 ARG CB C 13 29.861 0.039 . 1 . . . . . 210 ARG CB . 27044 1 582 . 1 1 121 121 ARG N N 15 121.624 0.039 . 1 . . . . . 210 ARG N . 27044 1 583 . 1 1 122 122 ASP H H 1 8.041 0.003 . 1 . . . . . 211 ASP H . 27044 1 584 . 1 1 122 122 ASP C C 13 177.705 0.002 . 1 . . . . . 211 ASP C . 27044 1 585 . 1 1 122 122 ASP CA C 13 57.557 0.014 . 1 . . . . . 211 ASP CA . 27044 1 586 . 1 1 122 122 ASP CB C 13 38.492 0.003 . 1 . . . . . 211 ASP CB . 27044 1 587 . 1 1 122 122 ASP N N 15 122.369 0.010 . 1 . . . . . 211 ASP N . 27044 1 588 . 1 1 123 123 TYR H H 1 6.879 0.004 . 1 . . . . . 212 TYR H . 27044 1 589 . 1 1 123 123 TYR C C 13 175.871 0.010 . 1 . . . . . 212 TYR C . 27044 1 590 . 1 1 123 123 TYR CA C 13 61.900 0.003 . 1 . . . . . 212 TYR CA . 27044 1 591 . 1 1 123 123 TYR CB C 13 39.194 0.003 . 1 . . . . . 212 TYR CB . 27044 1 592 . 1 1 123 123 TYR N N 15 118.869 0.008 . 1 . . . . . 212 TYR N . 27044 1 593 . 1 1 124 124 GLU H H 1 8.496 0.002 . 1 . . . . . 213 GLU H . 27044 1 594 . 1 1 124 124 GLU C C 13 179.474 0.015 . 1 . . . . . 213 GLU C . 27044 1 595 . 1 1 124 124 GLU CA C 13 59.294 0.021 . 1 . . . . . 213 GLU CA . 27044 1 596 . 1 1 124 124 GLU CB C 13 29.368 0.026 . 1 . . . . . 213 GLU CB . 27044 1 597 . 1 1 124 124 GLU N N 15 119.153 0.005 . 1 . . . . . 213 GLU N . 27044 1 598 . 1 1 125 125 SER H H 1 8.608 0.002 . 1 . . . . . 214 SER H . 27044 1 599 . 1 1 125 125 SER C C 13 177.274 0.000 . 1 . . . . . 214 SER C . 27044 1 600 . 1 1 125 125 SER CA C 13 61.519 0.009 . 1 . . . . . 214 SER CA . 27044 1 601 . 1 1 125 125 SER CB C 13 62.354 0.026 . 1 . . . . . 214 SER CB . 27044 1 602 . 1 1 125 125 SER N N 15 116.250 0.008 . 1 . . . . . 214 SER N . 27044 1 603 . 1 1 126 126 ALA H H 1 7.619 0.003 . 1 . . . . . 215 ALA H . 27044 1 604 . 1 1 126 126 ALA C C 13 177.913 0.005 . 1 . . . . . 215 ALA C . 27044 1 605 . 1 1 126 126 ALA CA C 13 55.662 0.034 . 1 . . . . . 215 ALA CA . 27044 1 606 . 1 1 126 126 ALA CB C 13 17.676 0.056 . 1 . . . . . 215 ALA CB . 27044 1 607 . 1 1 126 126 ALA N N 15 125.641 0.006 . 1 . . . . . 215 ALA N . 27044 1 608 . 1 1 127 127 LYS H H 1 8.385 0.003 . 1 . . . . . 216 LYS H . 27044 1 609 . 1 1 127 127 LYS C C 13 178.479 0.005 . 1 . . . . . 216 LYS C . 27044 1 610 . 1 1 127 127 LYS CA C 13 59.995 0.014 . 1 . . . . . 216 LYS CA . 27044 1 611 . 1 1 127 127 LYS CB C 13 32.528 0.021 . 1 . . . . . 216 LYS CB . 27044 1 612 . 1 1 127 127 LYS N N 15 120.580 0.009 . 1 . . . . . 216 LYS N . 27044 1 613 . 1 1 128 128 LYS H H 1 8.144 0.001 . 1 . . . . . 217 LYS H . 27044 1 614 . 1 1 128 128 LYS C C 13 178.835 0.004 . 1 . . . . . 217 LYS C . 27044 1 615 . 1 1 128 128 LYS CA C 13 58.876 0.035 . 1 . . . . . 217 LYS CA . 27044 1 616 . 1 1 128 128 LYS CB C 13 32.302 0.004 . 1 . . . . . 217 LYS CB . 27044 1 617 . 1 1 128 128 LYS N N 15 118.764 0.014 . 1 . . . . . 217 LYS N . 27044 1 618 . 1 1 129 129 LYS H H 1 7.558 0.003 . 1 . . . . . 218 LYS H . 27044 1 619 . 1 1 129 129 LYS C C 13 179.566 0.008 . 1 . . . . . 218 LYS C . 27044 1 620 . 1 1 129 129 LYS CA C 13 58.004 0.006 . 1 . . . . . 218 LYS CA . 27044 1 621 . 1 1 129 129 LYS CB C 13 32.183 0.002 . 1 . . . . . 218 LYS CB . 27044 1 622 . 1 1 129 129 LYS N N 15 119.419 0.002 . 1 . . . . . 218 LYS N . 27044 1 623 . 1 1 130 130 VAL H H 1 8.153 0.003 . 1 . . . . . 219 VAL H . 27044 1 624 . 1 1 130 130 VAL C C 13 178.622 0.018 . 1 . . . . . 219 VAL C . 27044 1 625 . 1 1 130 130 VAL CA C 13 66.638 0.019 . 1 . . . . . 219 VAL CA . 27044 1 626 . 1 1 130 130 VAL CB C 13 31.835 0.040 . 1 . . . . . 219 VAL CB . 27044 1 627 . 1 1 130 130 VAL N N 15 121.299 0.002 . 1 . . . . . 219 VAL N . 27044 1 628 . 1 1 131 131 GLU H H 1 8.264 0.003 . 1 . . . . . 220 GLU H . 27044 1 629 . 1 1 131 131 GLU C C 13 178.749 0.006 . 1 . . . . . 220 GLU C . 27044 1 630 . 1 1 131 131 GLU CA C 13 59.123 0.007 . 1 . . . . . 220 GLU CA . 27044 1 631 . 1 1 131 131 GLU CB C 13 29.470 0.018 . 1 . . . . . 220 GLU CB . 27044 1 632 . 1 1 131 131 GLU N N 15 120.434 0.005 . 1 . . . . . 220 GLU N . 27044 1 633 . 1 1 132 132 GLN H H 1 8.076 0.002 . 1 . . . . . 221 GLN H . 27044 1 634 . 1 1 132 132 GLN C C 13 177.640 0.005 . 1 . . . . . 221 GLN C . 27044 1 635 . 1 1 132 132 GLN CA C 13 57.766 0.020 . 1 . . . . . 221 GLN CA . 27044 1 636 . 1 1 132 132 GLN CB C 13 28.758 0.020 . 1 . . . . . 221 GLN CB . 27044 1 637 . 1 1 132 132 GLN N N 15 118.606 0.000 . 1 . . . . . 221 GLN N . 27044 1 638 . 1 1 133 133 SER H H 1 7.903 0.002 . 1 . . . . . 222 SER H . 27044 1 639 . 1 1 133 133 SER C C 13 175.039 0.000 . 1 . . . . . 222 SER C . 27044 1 640 . 1 1 133 133 SER CA C 13 59.897 0.038 . 1 . . . . . 222 SER CA . 27044 1 641 . 1 1 133 133 SER CB C 13 63.665 0.029 . 1 . . . . . 222 SER CB . 27044 1 642 . 1 1 133 133 SER N N 15 115.714 0.002 . 1 . . . . . 222 SER N . 27044 1 643 . 1 1 134 134 LEU H H 1 7.789 0.003 . 1 . . . . . 223 LEU H . 27044 1 644 . 1 1 134 134 LEU C C 13 177.414 0.003 . 1 . . . . . 223 LEU C . 27044 1 645 . 1 1 134 134 LEU CA C 13 55.840 0.012 . 1 . . . . . 223 LEU CA . 27044 1 646 . 1 1 134 134 LEU CB C 13 42.355 0.033 . 1 . . . . . 223 LEU CB . 27044 1 647 . 1 1 134 134 LEU N N 15 122.931 0.090 . 1 . . . . . 223 LEU N . 27044 1 648 . 1 1 135 135 ASN H H 1 8.128 0.002 . 1 . . . . . 224 ASN H . 27044 1 649 . 1 1 135 135 ASN C C 13 175.315 0.006 . 1 . . . . . 224 ASN C . 27044 1 650 . 1 1 135 135 ASN CA C 13 53.565 0.007 . 1 . . . . . 224 ASN CA . 27044 1 651 . 1 1 135 135 ASN CB C 13 38.633 0.021 . 1 . . . . . 224 ASN CB . 27044 1 652 . 1 1 135 135 ASN N N 15 118.753 0.002 . 1 . . . . . 224 ASN N . 27044 1 653 . 1 1 136 136 LEU H H 1 8.093 0.005 . 1 . . . . . 225 LEU H . 27044 1 654 . 1 1 136 136 LEU C C 13 177.687 0.004 . 1 . . . . . 225 LEU C . 27044 1 655 . 1 1 136 136 LEU CA C 13 55.566 0.004 . 1 . . . . . 225 LEU CA . 27044 1 656 . 1 1 136 136 LEU CB C 13 42.320 0.007 . 1 . . . . . 225 LEU CB . 27044 1 657 . 1 1 136 136 LEU N N 15 122.448 0.154 . 1 . . . . . 225 LEU N . 27044 1 658 . 1 1 137 137 GLU H H 1 8.315 0.007 . 1 . . . . . 226 GLU H . 27044 1 659 . 1 1 137 137 GLU C C 13 176.408 0.008 . 1 . . . . . 226 GLU C . 27044 1 660 . 1 1 137 137 GLU CA C 13 56.728 0.022 . 1 . . . . . 226 GLU CA . 27044 1 661 . 1 1 137 137 GLU CB C 13 30.008 0.002 . 1 . . . . . 226 GLU CB . 27044 1 662 . 1 1 137 137 GLU N N 15 121.622 0.001 . 1 . . . . . 226 GLU N . 27044 1 663 . 1 1 138 138 LYS H H 1 8.229 0.005 . 1 . . . . . 227 LYS H . 27044 1 664 . 1 1 138 138 LYS C C 13 176.644 0.012 . 1 . . . . . 227 LYS C . 27044 1 665 . 1 1 138 138 LYS CA C 13 56.157 0.003 . 1 . . . . . 227 LYS CA . 27044 1 666 . 1 1 138 138 LYS CB C 13 33.146 0.019 . 1 . . . . . 227 LYS CB . 27044 1 667 . 1 1 138 138 LYS N N 15 122.989 0.026 . 1 . . . . . 227 LYS N . 27044 1 668 . 1 1 139 139 THR H H 1 8.288 0.005 . 1 . . . . . 228 THR H . 27044 1 669 . 1 1 139 139 THR C C 13 173.894 0.003 . 1 . . . . . 228 THR C . 27044 1 670 . 1 1 139 139 THR CA C 13 62.096 0.019 . 1 . . . . . 228 THR CA . 27044 1 671 . 1 1 139 139 THR CB C 13 69.918 0.013 . 1 . . . . . 228 THR CB . 27044 1 672 . 1 1 139 139 THR N N 15 117.449 0.116 . 1 . . . . . 228 THR N . 27044 1 673 . 1 1 140 140 VAL H H 1 7.778 0.002 . 1 . . . . . 229 VAL H . 27044 1 674 . 1 1 140 140 VAL C C 13 180.995 0.000 . 1 . . . . . 229 VAL C . 27044 1 675 . 1 1 140 140 VAL CA C 13 63.716 0.000 . 1 . . . . . 229 VAL CA . 27044 1 676 . 1 1 140 140 VAL CB C 13 33.246 0.000 . 1 . . . . . 229 VAL CB . 27044 1 677 . 1 1 140 140 VAL N N 15 127.008 0.006 . 1 . . . . . 229 VAL N . 27044 1 stop_ save_