data_54032 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 54032 _Entry.Title ; Assignments for the WT Doc2B C2A domain (aa125-255) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-09-23 _Entry.Accession_date 2026-09-23 _Entry.Last_release_date 2026-09-23 _Entry.Original_release_date 2026-09-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _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 '1H, 15N, Ca, Cb, and C assignments for Double C2-like domain-containing protein beta (Rattus norvegicus) C2A domain' _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.ORCID _Entry_author.Entry_ID 1 Cyrus Rastegar . T. . 0000-0001-8975-4084 54032 2 Julia Powell . . . 0009-0005-3453-2173 54032 3 Josep Rizo . . . 0000-0003-1773-8311 54032 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Rizo Group; UT Southwestern Medical Center' . 54032 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 54032 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 345 54032 '15N chemical shifts' 112 54032 '1H chemical shifts' 112 54032 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 . . 2026-11-03 . original BMRB . 54032 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 54031 'Assignments for the Doc2B C2B domain (aa265-412) bearing K316Q & K319Q mutations' 54032 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 54032 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42973246 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Cryo-EM and NMR Reveal a Membrane-Gated Doc2B-Munc13-1 Complex and a Helical Doc2B-SNARE-Binding Interface ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Adv. Sci. (Weinh)' _Citation.Journal_name_full 'Advanced science (Weinheim, Baden-Wurttemberg, Germany)' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2198-3844 _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 e78011 _Citation.Page_last e78011 _Citation.Year 2026 _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 Cyrus Rastegar . T. . . 54032 1 2 Julia Powell . . . . 54032 1 3 Aleksandra Wosztyl . . . . 54032 1 4 Guillaume David . . . . 54032 1 5 Klaudia Jaczynska . . . . 54032 1 6 Xiao-chen Bai . . . . 54032 1 7 Yan Han . . . . 54032 1 8 Zhe Chen . . . . 54032 1 9 Josep Rizo . . . . 54032 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID BindCraft 54032 1 Doc2 54032 1 Munc13 54032 1 'Neurotransmitter release' 54032 1 SNAREs 54032 1 'Synaptic vesicle fusion' 54032 1 Synaptotagmin 54032 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 54032 _Assembly.ID 1 _Assembly.Name 'Doc2B C2A monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 15098.37 _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 C2A 1 $entity_1 . . yes native no no . . . 54032 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 54032 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GSTALGTLDFSLLYDQENNA LHCTISKAKGLKPMDHNGLA DPYVKLHLLPGASKANKLRT KTLRNTLNPSWNETLTYYGI TDEDMIRKTLRISVCDEDKF RHNEFIGETRVPLKKLKPNH TKTFSICLEKQLP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Doc2B C2A Domain (aa125-255) from Rattus norvegicus; Contains an N-terminal Gly-Ser leftover from thrombin cleavage. ; _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 133 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'C2A Domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15098.37 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes Uniprot P70610 . Doc2B . . . . . . . . . . . . . . 54032 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Neurotransmitter Release; C2 Domain; calcium-binding' 54032 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 54032 1 2 . SER . 54032 1 3 125 THR . 54032 1 4 126 ALA . 54032 1 5 127 LEU . 54032 1 6 128 GLY . 54032 1 7 129 THR . 54032 1 8 130 LEU . 54032 1 9 131 ASP . 54032 1 10 132 PHE . 54032 1 11 133 SER . 54032 1 12 134 LEU . 54032 1 13 135 LEU . 54032 1 14 136 TYR . 54032 1 15 137 ASP . 54032 1 16 138 GLN . 54032 1 17 139 GLU . 54032 1 18 140 ASN . 54032 1 19 141 ASN . 54032 1 20 142 ALA . 54032 1 21 143 LEU . 54032 1 22 144 HIS . 54032 1 23 145 CYS . 54032 1 24 146 THR . 54032 1 25 147 ILE . 54032 1 26 148 SER . 54032 1 27 149 LYS . 54032 1 28 150 ALA . 54032 1 29 151 LYS . 54032 1 30 152 GLY . 54032 1 31 153 LEU . 54032 1 32 154 LYS . 54032 1 33 155 PRO . 54032 1 34 156 MET . 54032 1 35 157 ASP . 54032 1 36 158 HIS . 54032 1 37 159 ASN . 54032 1 38 160 GLY . 54032 1 39 161 LEU . 54032 1 40 162 ALA . 54032 1 41 163 ASP . 54032 1 42 164 PRO . 54032 1 43 165 TYR . 54032 1 44 166 VAL . 54032 1 45 167 LYS . 54032 1 46 168 LEU . 54032 1 47 169 HIS . 54032 1 48 170 LEU . 54032 1 49 171 LEU . 54032 1 50 172 PRO . 54032 1 51 173 GLY . 54032 1 52 174 ALA . 54032 1 53 175 SER . 54032 1 54 176 LYS . 54032 1 55 177 ALA . 54032 1 56 178 ASN . 54032 1 57 179 LYS . 54032 1 58 180 LEU . 54032 1 59 181 ARG . 54032 1 60 182 THR . 54032 1 61 183 LYS . 54032 1 62 184 THR . 54032 1 63 185 LEU . 54032 1 64 186 ARG . 54032 1 65 187 ASN . 54032 1 66 188 THR . 54032 1 67 189 LEU . 54032 1 68 190 ASN . 54032 1 69 191 PRO . 54032 1 70 192 SER . 54032 1 71 193 TRP . 54032 1 72 194 ASN . 54032 1 73 195 GLU . 54032 1 74 196 THR . 54032 1 75 197 LEU . 54032 1 76 198 THR . 54032 1 77 199 TYR . 54032 1 78 200 TYR . 54032 1 79 201 GLY . 54032 1 80 202 ILE . 54032 1 81 203 THR . 54032 1 82 204 ASP . 54032 1 83 205 GLU . 54032 1 84 206 ASP . 54032 1 85 207 MET . 54032 1 86 208 ILE . 54032 1 87 209 ARG . 54032 1 88 210 LYS . 54032 1 89 211 THR . 54032 1 90 212 LEU . 54032 1 91 213 ARG . 54032 1 92 214 ILE . 54032 1 93 215 SER . 54032 1 94 216 VAL . 54032 1 95 217 CYS . 54032 1 96 218 ASP . 54032 1 97 219 GLU . 54032 1 98 220 ASP . 54032 1 99 221 LYS . 54032 1 100 222 PHE . 54032 1 101 223 ARG . 54032 1 102 224 HIS . 54032 1 103 225 ASN . 54032 1 104 226 GLU . 54032 1 105 227 PHE . 54032 1 106 228 ILE . 54032 1 107 229 GLY . 54032 1 108 230 GLU . 54032 1 109 231 THR . 54032 1 110 232 ARG . 54032 1 111 233 VAL . 54032 1 112 234 PRO . 54032 1 113 235 LEU . 54032 1 114 236 LYS . 54032 1 115 237 LYS . 54032 1 116 238 LEU . 54032 1 117 239 LYS . 54032 1 118 240 PRO . 54032 1 119 241 ASN . 54032 1 120 242 HIS . 54032 1 121 243 THR . 54032 1 122 244 LYS . 54032 1 123 245 THR . 54032 1 124 246 PHE . 54032 1 125 247 SER . 54032 1 126 248 ILE . 54032 1 127 249 CYS . 54032 1 128 250 LEU . 54032 1 129 251 GLU . 54032 1 130 252 LYS . 54032 1 131 253 GLN . 54032 1 132 254 LEU . 54032 1 133 255 PRO . 54032 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 54032 1 . SER 2 2 54032 1 . THR 3 3 54032 1 . ALA 4 4 54032 1 . LEU 5 5 54032 1 . GLY 6 6 54032 1 . THR 7 7 54032 1 . LEU 8 8 54032 1 . ASP 9 9 54032 1 . PHE 10 10 54032 1 . SER 11 11 54032 1 . LEU 12 12 54032 1 . LEU 13 13 54032 1 . TYR 14 14 54032 1 . ASP 15 15 54032 1 . GLN 16 16 54032 1 . GLU 17 17 54032 1 . ASN 18 18 54032 1 . ASN 19 19 54032 1 . ALA 20 20 54032 1 . LEU 21 21 54032 1 . HIS 22 22 54032 1 . CYS 23 23 54032 1 . THR 24 24 54032 1 . ILE 25 25 54032 1 . SER 26 26 54032 1 . LYS 27 27 54032 1 . ALA 28 28 54032 1 . LYS 29 29 54032 1 . GLY 30 30 54032 1 . LEU 31 31 54032 1 . LYS 32 32 54032 1 . PRO 33 33 54032 1 . MET 34 34 54032 1 . ASP 35 35 54032 1 . HIS 36 36 54032 1 . ASN 37 37 54032 1 . GLY 38 38 54032 1 . LEU 39 39 54032 1 . ALA 40 40 54032 1 . ASP 41 41 54032 1 . PRO 42 42 54032 1 . TYR 43 43 54032 1 . VAL 44 44 54032 1 . LYS 45 45 54032 1 . LEU 46 46 54032 1 . HIS 47 47 54032 1 . LEU 48 48 54032 1 . LEU 49 49 54032 1 . PRO 50 50 54032 1 . GLY 51 51 54032 1 . ALA 52 52 54032 1 . SER 53 53 54032 1 . LYS 54 54 54032 1 . ALA 55 55 54032 1 . ASN 56 56 54032 1 . LYS 57 57 54032 1 . LEU 58 58 54032 1 . ARG 59 59 54032 1 . THR 60 60 54032 1 . LYS 61 61 54032 1 . THR 62 62 54032 1 . LEU 63 63 54032 1 . ARG 64 64 54032 1 . ASN 65 65 54032 1 . THR 66 66 54032 1 . LEU 67 67 54032 1 . ASN 68 68 54032 1 . PRO 69 69 54032 1 . SER 70 70 54032 1 . TRP 71 71 54032 1 . ASN 72 72 54032 1 . GLU 73 73 54032 1 . THR 74 74 54032 1 . LEU 75 75 54032 1 . THR 76 76 54032 1 . TYR 77 77 54032 1 . TYR 78 78 54032 1 . GLY 79 79 54032 1 . ILE 80 80 54032 1 . THR 81 81 54032 1 . ASP 82 82 54032 1 . GLU 83 83 54032 1 . ASP 84 84 54032 1 . MET 85 85 54032 1 . ILE 86 86 54032 1 . ARG 87 87 54032 1 . LYS 88 88 54032 1 . THR 89 89 54032 1 . LEU 90 90 54032 1 . ARG 91 91 54032 1 . ILE 92 92 54032 1 . SER 93 93 54032 1 . VAL 94 94 54032 1 . CYS 95 95 54032 1 . ASP 96 96 54032 1 . GLU 97 97 54032 1 . ASP 98 98 54032 1 . LYS 99 99 54032 1 . PHE 100 100 54032 1 . ARG 101 101 54032 1 . HIS 102 102 54032 1 . ASN 103 103 54032 1 . GLU 104 104 54032 1 . PHE 105 105 54032 1 . ILE 106 106 54032 1 . GLY 107 107 54032 1 . GLU 108 108 54032 1 . THR 109 109 54032 1 . ARG 110 110 54032 1 . VAL 111 111 54032 1 . PRO 112 112 54032 1 . LEU 113 113 54032 1 . LYS 114 114 54032 1 . LYS 115 115 54032 1 . LEU 116 116 54032 1 . LYS 117 117 54032 1 . PRO 118 118 54032 1 . ASN 119 119 54032 1 . HIS 120 120 54032 1 . THR 121 121 54032 1 . LYS 122 122 54032 1 . THR 123 123 54032 1 . PHE 124 124 54032 1 . SER 125 125 54032 1 . ILE 126 126 54032 1 . CYS 127 127 54032 1 . LEU 128 128 54032 1 . GLU 129 129 54032 1 . LYS 130 130 54032 1 . GLN 131 131 54032 1 . LEU 132 132 54032 1 . PRO 133 133 54032 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 54032 _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 $entity_1 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . Doc2b . 54032 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 54032 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . plasmid . . pGEX . . . 54032 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 54032 _Sample.ID 1 _Sample.Name '13C 15N C2A domain' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 20 mM HEPES pH 7.4, 100 mM KCl, 1 mM EDTA, 1 mM TCEP, 1 mM antipain, 800 nM aprotinin, 20 mM leupeptin, and 7% D2O; 25 degrees Celcius; 600 Mhz. ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 'Double C2-like domain-containing protein beta (Doc2B) C2A domain' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 54032 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 54032 1 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 54032 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 54032 1 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 54032 1 6 Aprotinin 'natural abundance' . . . . . . 800 . . nM . . . . 54032 1 7 Leupeptin 'natural abundance' . . . . . . 20 . . uM . . . . 54032 1 8 Antipain 'natural abundance' . . . . . . 1 . . uM . . . . 54032 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 54032 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_1 _Sample_condition_list.Details ; 20 mM HEPES pH 7.4, 100 mM KCl, 1 mM EDTA, 1 mM TCEP, 1 mM antipain, 800 nM aprotinin, 20 mM leupeptin, and 7% D2O; 25 degrees Celcius. ; 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' 120 . mM 54032 1 pH 7.4 . pH 54032 1 pressure 1 . atm 54032 1 temperature 298 . K 54032 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 54032 _Software.ID 1 _Software.Type . _Software.Name 'NMRFx Analyst' _Software.Version 11.4.40 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 54032 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 54032 _Software.ID 2 _Software.Type . _Software.Name NMRViewJ _Software.Version 8.0.a15 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 54032 2 'peak picking' . 54032 2 processing . 54032 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 54032 _Software.ID 3 _Software.Type . _Software.Name NMRDraw _Software.Version '5.2 Rev 2010.108.19.28' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 54032 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 54032 _Software.ID 4 _Software.Type . _Software.Name VNMRj _Software.Version '4.2 Revision A' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 54032 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 54032 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian/Agilent 600 Mhz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 54032 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54032 1 2 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54032 1 3 '3D CBCACONH' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54032 1 4 '3D C(CO)NH' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54032 1 5 '3D H(CCO)NH' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54032 1 6 '3D HNCACB' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54032 1 7 '3D HNCO' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54032 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '1D 1H' 10132023NCDoc2C2A1d.fid.zip . 'Time-domain (raw spectral data)' . . 54032 1 2 '2D 1H-15N HSQC' 10132023NCDoc2C2Ahs.fid.zip . 'Time-domain (raw spectral data)' . . 54032 1 3 '3D CBCACONH' 10132023NCDoc2C2ACBCACONH.fid.zip . 'Time-domain (raw spectral data)' . . 54032 1 4 '3D C(CO)NH' 10132023NCDoc2C2ACCCNH.fid.zip . 'Time-domain (raw spectral data)' . . 54032 1 5 '3D H(CCO)NH' 10132023NCDoc2C2AHCCNHgood.fid.zip . 'Time-domain (raw spectral data)' . . 54032 1 6 '3D HNCACB' 10132023NCDoc2C2AHNCACB.fid.zip . 'Time-domain (raw spectral data)' . . 54032 1 7 '3D HNCO' 10132023NCDoc2C2AHNCO.fid.zip . 'Time-domain (raw spectral data)' . . 54032 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 54032 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Reference _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 external indirect 0.251449530 . . . . . 54032 1 H 1 water protons . . . . ppm 4.762 internal direct 1 . . . . . 54032 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 54032 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 54032 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'C2A Chemical Shifts' _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 $chem_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 2 '2D 1H-15N HSQC' . . . 54032 1 3 '3D CBCACONH' . . . 54032 1 4 '3D C(CO)NH' . . . 54032 1 5 '3D H(CCO)NH' . . . 54032 1 6 '3D HNCACB' . . . 54032 1 7 '3D HNCO' . . . 54032 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 1 $software_1 . . 54032 1 2 $software_2 . . 54032 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 3 3 THR C C 13 174.27121 . . . . . . . . 125 T C . 54032 1 2 . 1 . 1 3 3 THR CA C 13 61.769234 . . . . . . . . 125 T CA . 54032 1 3 . 1 . 1 3 3 THR CB C 13 69.854546 . . . . . . . . 125 T CB . 54032 1 4 . 1 . 1 4 4 ALA H H 1 8.35 . . . . . . . . 126 A H . 54032 1 5 . 1 . 1 4 4 ALA C C 13 177.70717 . . . . . . . . 126 A C . 54032 1 6 . 1 . 1 4 4 ALA CA C 13 53.2 . . . . . . . . 126 A CA . 54032 1 7 . 1 . 1 4 4 ALA CB C 13 19.3 . . . . . . . . 126 A CB . 54032 1 8 . 1 . 1 4 4 ALA N N 15 127 . . . . . . . . 126 A N . 54032 1 9 . 1 . 1 5 5 LEU H H 1 8.53768 . . . . . . . . 127 L H . 54032 1 10 . 1 . 1 5 5 LEU C C 13 175.28214 . . . . . . . . 127 L C . 54032 1 11 . 1 . 1 5 5 LEU CA C 13 55.28084 . . . . . . . . 127 L CA . 54032 1 12 . 1 . 1 5 5 LEU CB C 13 43.79013 . . . . . . . . 127 L CB . 54032 1 13 . 1 . 1 5 5 LEU N N 15 120.25675 . . . . . . . . 127 L N . 54032 1 14 . 1 . 1 6 6 GLY H H 1 7.22338 . . . . . . . . 128 G H . 54032 1 15 . 1 . 1 6 6 GLY C C 13 173.7762 . . . . . . . . 128 G C . 54032 1 16 . 1 . 1 6 6 GLY CA C 13 44.16471 . . . . . . . . 128 G CA . 54032 1 17 . 1 . 1 6 6 GLY N N 15 103.789 . . . . . . . . 128 G N . 54032 1 18 . 1 . 1 7 7 THR H H 1 8.53446 . . . . . . . . 129 T H . 54032 1 19 . 1 . 1 7 7 THR C C 13 173.23462 . . . . . . . . 129 T C . 54032 1 20 . 1 . 1 7 7 THR CA C 13 60.71564 . . . . . . . . 129 T CA . 54032 1 21 . 1 . 1 7 7 THR CB C 13 71.7777 . . . . . . . . 129 T CB . 54032 1 22 . 1 . 1 7 7 THR N N 15 113.899 . . . . . . . . 129 T N . 54032 1 23 . 1 . 1 8 8 LEU H H 1 9.09537 . . . . . . . . 130 L H . 54032 1 24 . 1 . 1 8 8 LEU C C 13 173.0919 . . . . . . . . 130 L C . 54032 1 25 . 1 . 1 8 8 LEU CA C 13 54.17625 . . . . . . . . 130 L CA . 54032 1 26 . 1 . 1 8 8 LEU CB C 13 47.64391 . . . . . . . . 130 L CB . 54032 1 27 . 1 . 1 8 8 LEU N N 15 125.56955 . . . . . . . . 130 L N . 54032 1 28 . 1 . 1 9 9 ASP H H 1 9.2556 . . . . . . . . 131 D H . 54032 1 29 . 1 . 1 9 9 ASP C C 13 175.52547 . . . . . . . . 131 D C . 54032 1 30 . 1 . 1 9 9 ASP CA C 13 52.74717 . . . . . . . . 131 D CA . 54032 1 31 . 1 . 1 9 9 ASP CB C 13 41.84694 . . . . . . . . 131 D CB . 54032 1 32 . 1 . 1 9 9 ASP N N 15 127.33317 . . . . . . . . 131 D N . 54032 1 33 . 1 . 1 10 10 PHE H H 1 8.63843 . . . . . . . . 132 F H . 54032 1 34 . 1 . 1 10 10 PHE C C 13 172.41394 . . . . . . . . 132 F C . 54032 1 35 . 1 . 1 10 10 PHE CA C 13 56.18408 . . . . . . . . 132 F CA . 54032 1 36 . 1 . 1 10 10 PHE CB C 13 41.51389 . . . . . . . . 132 F CB . 54032 1 37 . 1 . 1 10 10 PHE N N 15 118.64552 . . . . . . . . 132 F N . 54032 1 38 . 1 . 1 11 11 SER H H 1 9.64919 . . . . . . . . 133 S H . 54032 1 39 . 1 . 1 11 11 SER C C 13 172.9176 . . . . . . . . 133 S C . 54032 1 40 . 1 . 1 11 11 SER CA C 13 56.67867 . . . . . . . . 133 S CA . 54032 1 41 . 1 . 1 11 11 SER CB C 13 66.71538 . . . . . . . . 133 S CB . 54032 1 42 . 1 . 1 11 11 SER N N 15 113.79688 . . . . . . . . 133 S N . 54032 1 43 . 1 . 1 12 12 LEU H H 1 9.12773 . . . . . . . . 134 L H . 54032 1 44 . 1 . 1 12 12 LEU C C 13 174.72322 . . . . . . . . 134 L C . 54032 1 45 . 1 . 1 12 12 LEU CA C 13 53.56034 . . . . . . . . 134 L CA . 54032 1 46 . 1 . 1 12 12 LEU CB C 13 48.32937 . . . . . . . . 134 L CB . 54032 1 47 . 1 . 1 12 12 LEU N N 15 120.93548 . . . . . . . . 134 L N . 54032 1 48 . 1 . 1 13 13 LEU H H 1 8.5109 . . . . . . . . 135 L H . 54032 1 49 . 1 . 1 13 13 LEU C C 13 174.07185 . . . . . . . . 135 L C . 54032 1 50 . 1 . 1 13 13 LEU CA C 13 54.43332 . . . . . . . . 135 L CA . 54032 1 51 . 1 . 1 13 13 LEU CB C 13 45.74703 . . . . . . . . 135 L CB . 54032 1 52 . 1 . 1 13 13 LEU N N 15 121.17962 . . . . . . . . 135 L N . 54032 1 53 . 1 . 1 14 14 TYR H H 1 10.00706 . . . . . . . . 136 Y H . 54032 1 54 . 1 . 1 14 14 TYR C C 13 173.16302 . . . . . . . . 136 Y C . 54032 1 55 . 1 . 1 14 14 TYR CA C 13 54.4 . . . . . . . . 136 Y CA . 54032 1 56 . 1 . 1 14 14 TYR CB C 13 38.23476 . . . . . . . . 136 Y CB . 54032 1 57 . 1 . 1 14 14 TYR N N 15 129.15268 . . . . . . . . 136 Y N . 54032 1 58 . 1 . 1 15 15 ASP H H 1 9.1091 . . . . . . . . 137 D H . 54032 1 59 . 1 . 1 15 15 ASP C C 13 175.38289 . . . . . . . . 137 D C . 54032 1 60 . 1 . 1 15 15 ASP CA C 13 51.44894 . . . . . . . . 137 D CA . 54032 1 61 . 1 . 1 15 15 ASP CB C 13 40.65979 . . . . . . . . 137 D CB . 54032 1 62 . 1 . 1 15 15 ASP N N 15 129.66779 . . . . . . . . 137 D N . 54032 1 63 . 1 . 1 16 16 GLN H H 1 7.22318 . . . . . . . . 138 Q H . 54032 1 64 . 1 . 1 16 16 GLN C C 13 177.94612 . . . . . . . . 138 Q C . 54032 1 65 . 1 . 1 16 16 GLN CA C 13 58.71324 . . . . . . . . 138 Q CA . 54032 1 66 . 1 . 1 16 16 GLN CB C 13 30.82147 . . . . . . . . 138 Q CB . 54032 1 67 . 1 . 1 16 16 GLN N N 15 126.13676 . . . . . . . . 138 Q N . 54032 1 68 . 1 . 1 17 17 GLU H H 1 8.59282 . . . . . . . . 139 E H . 54032 1 69 . 1 . 1 17 17 GLU C C 13 177.18047 . . . . . . . . 139 E C . 54032 1 70 . 1 . 1 17 17 GLU CA C 13 58.8124 . . . . . . . . 139 E CA . 54032 1 71 . 1 . 1 17 17 GLU CB C 13 29.49219 . . . . . . . . 139 E CB . 54032 1 72 . 1 . 1 17 17 GLU N N 15 118.32664 . . . . . . . . 139 E N . 54032 1 73 . 1 . 1 18 18 ASN H H 1 7.02355 . . . . . . . . 140 N H . 54032 1 74 . 1 . 1 18 18 ASN C C 13 173.4138 . . . . . . . . 140 N C . 54032 1 75 . 1 . 1 18 18 ASN CA C 13 52.52213 . . . . . . . . 140 N CA . 54032 1 76 . 1 . 1 18 18 ASN CB C 13 39.70232 . . . . . . . . 140 N CB . 54032 1 77 . 1 . 1 18 18 ASN N N 15 112.20975 . . . . . . . . 140 N N . 54032 1 78 . 1 . 1 19 19 ASN H H 1 7.91294 . . . . . . . . 141 N H . 54032 1 79 . 1 . 1 19 19 ASN C C 13 172.61446 . . . . . . . . 141 N C . 54032 1 80 . 1 . 1 19 19 ASN CA C 13 55.63313 . . . . . . . . 141 N CA . 54032 1 81 . 1 . 1 19 19 ASN CB C 13 37.87367 . . . . . . . . 141 N CB . 54032 1 82 . 1 . 1 19 19 ASN N N 15 117.62975 . . . . . . . . 141 N N . 54032 1 83 . 1 . 1 20 20 ALA H H 1 7.63986 . . . . . . . . 142 A H . 54032 1 84 . 1 . 1 20 20 ALA C C 13 174.52603 . . . . . . . . 142 A C . 54032 1 85 . 1 . 1 20 20 ALA CA C 13 50.28339 . . . . . . . . 142 A CA . 54032 1 86 . 1 . 1 20 20 ALA CB C 13 22.96737 . . . . . . . . 142 A CB . 54032 1 87 . 1 . 1 20 20 ALA N N 15 118.61572 . . . . . . . . 142 A N . 54032 1 88 . 1 . 1 21 21 LEU H H 1 8.78807 . . . . . . . . 143 L H . 54032 1 89 . 1 . 1 21 21 LEU C C 13 173.88791 . . . . . . . . 143 L C . 54032 1 90 . 1 . 1 21 21 LEU CA C 13 52.88226 . . . . . . . . 143 L CA . 54032 1 91 . 1 . 1 21 21 LEU CB C 13 46.12499 . . . . . . . . 143 L CB . 54032 1 92 . 1 . 1 21 21 LEU N N 15 123.41312 . . . . . . . . 143 L N . 54032 1 93 . 1 . 1 22 22 HIS H H 1 9.45903 . . . . . . . . 144 H H . 54032 1 94 . 1 . 1 22 22 HIS C C 13 175.91737 . . . . . . . . 144 H C . 54032 1 95 . 1 . 1 22 22 HIS CA C 13 55.2344 . . . . . . . . 144 H CA . 54032 1 96 . 1 . 1 22 22 HIS CB C 13 32.6901 . . . . . . . . 144 H CB . 54032 1 97 . 1 . 1 22 22 HIS N N 15 126.3775 . . . . . . . . 144 H N . 54032 1 98 . 1 . 1 23 23 CYS H H 1 9.61641 . . . . . . . . 145 C H . 54032 1 99 . 1 . 1 23 23 CYS C C 13 173.98135 . . . . . . . . 145 C C . 54032 1 100 . 1 . 1 23 23 CYS CA C 13 56.0692 . . . . . . . . 145 C CA . 54032 1 101 . 1 . 1 23 23 CYS CB C 13 28.46851 . . . . . . . . 145 C CB . 54032 1 102 . 1 . 1 23 23 CYS N N 15 126.54301 . . . . . . . . 145 C N . 54032 1 103 . 1 . 1 24 24 THR H H 1 9.4985 . . . . . . . . 146 T H . 54032 1 104 . 1 . 1 24 24 THR C C 13 173.46645 . . . . . . . . 146 T C . 54032 1 105 . 1 . 1 24 24 THR CA C 13 62.52087 . . . . . . . . 146 T CA . 54032 1 106 . 1 . 1 24 24 THR CB C 13 69.11441 . . . . . . . . 146 T CB . 54032 1 107 . 1 . 1 24 24 THR N N 15 125.67044 . . . . . . . . 146 T N . 54032 1 108 . 1 . 1 25 25 ILE H H 1 9.37137 . . . . . . . . 147 I H . 54032 1 109 . 1 . 1 25 25 ILE C C 13 175.2 . . . . . . . . 147 I C . 54032 1 110 . 1 . 1 25 25 ILE CA C 13 58.6329 . . . . . . . . 147 I CA . 54032 1 111 . 1 . 1 25 25 ILE CB C 13 35.05906 . . . . . . . . 147 I CB . 54032 1 112 . 1 . 1 25 25 ILE N N 15 128.79883 . . . . . . . . 147 I N . 54032 1 113 . 1 . 1 26 26 SER H H 1 8.3408 . . . . . . . . 148 S H . 54032 1 114 . 1 . 1 26 26 SER C C 13 174.19768 . . . . . . . . 148 S C . 54032 1 115 . 1 . 1 26 26 SER CA C 13 61.55 . . . . . . . . 148 S CA . 54032 1 116 . 1 . 1 26 26 SER CB C 13 62.47 . . . . . . . . 148 S CB . 54032 1 117 . 1 . 1 26 26 SER N N 15 123.21198 . . . . . . . . 148 S N . 54032 1 118 . 1 . 1 27 27 LYS H H 1 8.04586 . . . . . . . . 149 K H . 54032 1 119 . 1 . 1 27 27 LYS C C 13 173.07825 . . . . . . . . 149 K C . 54032 1 120 . 1 . 1 27 27 LYS CA C 13 55.19669 . . . . . . . . 149 K CA . 54032 1 121 . 1 . 1 27 27 LYS CB C 13 35.14997 . . . . . . . . 149 K CB . 54032 1 122 . 1 . 1 27 27 LYS N N 15 114.08242 . . . . . . . . 149 K N . 54032 1 123 . 1 . 1 28 28 ALA H H 1 8.84167 . . . . . . . . 150 A H . 54032 1 124 . 1 . 1 28 28 ALA C C 13 175.47131 . . . . . . . . 150 A C . 54032 1 125 . 1 . 1 28 28 ALA CA C 13 49.95982 . . . . . . . . 150 A CA . 54032 1 126 . 1 . 1 28 28 ALA CB C 13 22.95578 . . . . . . . . 150 A CB . 54032 1 127 . 1 . 1 28 28 ALA N N 15 120.74066 . . . . . . . . 150 A N . 54032 1 128 . 1 . 1 29 29 LYS H H 1 8.56609 . . . . . . . . 151 K H . 54032 1 129 . 1 . 1 29 29 LYS C C 13 176.98807 . . . . . . . . 151 K C . 54032 1 130 . 1 . 1 29 29 LYS CA C 13 54.18259 . . . . . . . . 151 K CA . 54032 1 131 . 1 . 1 29 29 LYS CB C 13 36.09596 . . . . . . . . 151 K CB . 54032 1 132 . 1 . 1 29 29 LYS N N 15 118.41396 . . . . . . . . 151 K N . 54032 1 133 . 1 . 1 30 30 GLY H H 1 8.63519 . . . . . . . . 152 G H . 54032 1 134 . 1 . 1 30 30 GLY C C 13 174.7957 . . . . . . . . 152 G C . 54032 1 135 . 1 . 1 30 30 GLY CA C 13 47.24464 . . . . . . . . 152 G CA . 54032 1 136 . 1 . 1 30 30 GLY N N 15 112.39175 . . . . . . . . 152 G N . 54032 1 137 . 1 . 1 31 31 LEU H H 1 8.10736 . . . . . . . . 153 L H . 54032 1 138 . 1 . 1 31 31 LEU C C 13 176.57076 . . . . . . . . 153 L C . 54032 1 139 . 1 . 1 31 31 LEU CA C 13 55.06744 . . . . . . . . 153 L CA . 54032 1 140 . 1 . 1 31 31 LEU CB C 13 42.30835 . . . . . . . . 153 L CB . 54032 1 141 . 1 . 1 31 31 LEU N N 15 115.77871 . . . . . . . . 153 L N . 54032 1 142 . 1 . 1 32 32 LYS H H 1 7.31157 . . . . . . . . 154 K H . 54032 1 143 . 1 . 1 32 32 LYS CA C 13 52.96214 . . . . . . . . 154 K CA . 54032 1 144 . 1 . 1 32 32 LYS CB C 13 33.87354 . . . . . . . . 154 K CB . 54032 1 145 . 1 . 1 32 32 LYS N N 15 121.38754 . . . . . . . . 154 K N . 54032 1 146 . 1 . 1 33 33 PRO C C 13 177.33221 . . . . . . . . 155 P C . 54032 1 147 . 1 . 1 33 33 PRO CA C 13 62.304535 . . . . . . . . 155 P CA . 54032 1 148 . 1 . 1 33 33 PRO CB C 13 32.523304 . . . . . . . . 155 P CB . 54032 1 149 . 1 . 1 34 34 MET H H 1 8.9092 . . . . . . . . 156 M H . 54032 1 150 . 1 . 1 34 34 MET CA C 13 56.66402 . . . . . . . . 156 M CA . 54032 1 151 . 1 . 1 34 34 MET CB C 13 32.67155 . . . . . . . . 156 M CB . 54032 1 152 . 1 . 1 34 34 MET N N 15 119.97162 . . . . . . . . 156 M N . 54032 1 153 . 1 . 1 38 38 GLY C C 13 172.89641 . . . . . . . . 160 G C . 54032 1 154 . 1 . 1 38 38 GLY CA C 13 44.781376 . . . . . . . . 160 G CA . 54032 1 155 . 1 . 1 39 39 LEU H H 1 8.14011 . . . . . . . . 161 L H . 54032 1 156 . 1 . 1 39 39 LEU C C 13 174.00055 . . . . . . . . 161 L C . 54032 1 157 . 1 . 1 39 39 LEU CA C 13 53.58214 . . . . . . . . 161 L CA . 54032 1 158 . 1 . 1 39 39 LEU CB C 13 43.02269 . . . . . . . . 161 L CB . 54032 1 159 . 1 . 1 39 39 LEU N N 15 119.1023 . . . . . . . . 161 L N . 54032 1 160 . 1 . 1 40 40 ALA H H 1 6.73696 . . . . . . . . 162 A H . 54032 1 161 . 1 . 1 40 40 ALA C C 13 174.19601 . . . . . . . . 162 A C . 54032 1 162 . 1 . 1 40 40 ALA CA C 13 51.54354 . . . . . . . . 162 A CA . 54032 1 163 . 1 . 1 40 40 ALA CB C 13 21.94116 . . . . . . . . 162 A CB . 54032 1 164 . 1 . 1 40 40 ALA N N 15 120.04798 . . . . . . . . 162 A N . 54032 1 165 . 1 . 1 41 41 ASP H H 1 8.94223 . . . . . . . . 163 D H . 54032 1 166 . 1 . 1 41 41 ASP CA C 13 51.52134 . . . . . . . . 163 D CA . 54032 1 167 . 1 . 1 41 41 ASP CB C 13 42.14988 . . . . . . . . 163 D CB . 54032 1 168 . 1 . 1 41 41 ASP N N 15 120.57171 . . . . . . . . 163 D N . 54032 1 169 . 1 . 1 42 42 PRO C C 13 176.74782 . . . . . . . . 164 P C . 54032 1 170 . 1 . 1 42 42 PRO CA C 13 62.827087 . . . . . . . . 164 P CA . 54032 1 171 . 1 . 1 42 42 PRO CB C 13 34.016083 . . . . . . . . 164 P CB . 54032 1 172 . 1 . 1 43 43 TYR H H 1 8.88463 . . . . . . . . 165 Y H . 54032 1 173 . 1 . 1 43 43 TYR C C 13 171.30438 . . . . . . . . 165 Y C . 54032 1 174 . 1 . 1 43 43 TYR CA C 13 55.89511 . . . . . . . . 165 Y CA . 54032 1 175 . 1 . 1 43 43 TYR CB C 13 41.7257 . . . . . . . . 165 Y CB . 54032 1 176 . 1 . 1 43 43 TYR N N 15 117.3606 . . . . . . . . 165 Y N . 54032 1 177 . 1 . 1 44 44 VAL H H 1 7.98648 . . . . . . . . 166 V H . 54032 1 178 . 1 . 1 44 44 VAL C C 13 174.38863 . . . . . . . . 166 V C . 54032 1 179 . 1 . 1 44 44 VAL CA C 13 60.33276 . . . . . . . . 166 V CA . 54032 1 180 . 1 . 1 44 44 VAL CB C 13 33.37827 . . . . . . . . 166 V CB . 54032 1 181 . 1 . 1 44 44 VAL N N 15 119.82791 . . . . . . . . 166 V N . 54032 1 182 . 1 . 1 45 45 LYS H H 1 9.04501 . . . . . . . . 167 K H . 54032 1 183 . 1 . 1 45 45 LYS C C 13 174.4118 . . . . . . . . 167 K C . 54032 1 184 . 1 . 1 45 45 LYS CA C 13 54.57809 . . . . . . . . 167 K CA . 54032 1 185 . 1 . 1 45 45 LYS CB C 13 36.53502 . . . . . . . . 167 K CB . 54032 1 186 . 1 . 1 45 45 LYS N N 15 125.3899 . . . . . . . . 167 K N . 54032 1 187 . 1 . 1 46 46 LEU H H 1 8.92509 . . . . . . . . 168 L H . 54032 1 188 . 1 . 1 46 46 LEU CA C 13 53.4342 . . . . . . . . 168 L CA . 54032 1 189 . 1 . 1 46 46 LEU CB C 13 44.42431 . . . . . . . . 168 L CB . 54032 1 190 . 1 . 1 46 46 LEU N N 15 124.24015 . . . . . . . . 168 L N . 54032 1 191 . 1 . 1 47 47 HIS H H 1 8.81 . . . . . . . . 169 H H . 54032 1 192 . 1 . 1 47 47 HIS C C 13 173.76678 . . . . . . . . 169 H C . 54032 1 193 . 1 . 1 47 47 HIS CA C 13 54.8 . . . . . . . . 169 H CA . 54032 1 194 . 1 . 1 47 47 HIS CB C 13 35.38504 . . . . . . . . 169 H CB . 54032 1 195 . 1 . 1 47 47 HIS N N 15 120.74588 . . . . . . . . 169 H N . 54032 1 196 . 1 . 1 48 48 LEU H H 1 8.0243 . . . . . . . . 170 L H . 54032 1 197 . 1 . 1 48 48 LEU C C 13 174.26665 . . . . . . . . 170 L C . 54032 1 198 . 1 . 1 48 48 LEU CA C 13 54.45436 . . . . . . . . 170 L CA . 54032 1 199 . 1 . 1 48 48 LEU CB C 13 43.14445 . . . . . . . . 170 L CB . 54032 1 200 . 1 . 1 48 48 LEU N N 15 127.21258 . . . . . . . . 170 L N . 54032 1 201 . 1 . 1 49 49 LEU H H 1 8.90211 . . . . . . . . 171 L H . 54032 1 202 . 1 . 1 49 49 LEU CA C 13 52.02367 . . . . . . . . 171 L CA . 54032 1 203 . 1 . 1 49 49 LEU CB C 13 44.01251 . . . . . . . . 171 L CB . 54032 1 204 . 1 . 1 49 49 LEU N N 15 125.22527 . . . . . . . . 171 L N . 54032 1 205 . 1 . 1 54 54 LYS C C 13 177.27925 . . . . . . . . 176 K C . 54032 1 206 . 1 . 1 54 54 LYS CA C 13 58.355534 . . . . . . . . 176 K CA . 54032 1 207 . 1 . 1 54 54 LYS CB C 13 32.31729 . . . . . . . . 176 K CB . 54032 1 208 . 1 . 1 55 55 ALA H H 1 8.03 . . . . . . . . 177 A H . 54032 1 209 . 1 . 1 55 55 ALA N N 15 121.3 . . . . . . . . 177 A N . 54032 1 210 . 1 . 1 56 56 ASN C C 13 175.36058 . . . . . . . . 178 N C . 54032 1 211 . 1 . 1 57 57 LYS H H 1 8.07418 . . . . . . . . 179 K H . 54032 1 212 . 1 . 1 57 57 LYS C C 13 175.1336 . . . . . . . . 179 K C . 54032 1 213 . 1 . 1 57 57 LYS CA C 13 56.04133 . . . . . . . . 179 K CA . 54032 1 214 . 1 . 1 57 57 LYS CB C 13 34.13659 . . . . . . . . 179 K CB . 54032 1 215 . 1 . 1 57 57 LYS N N 15 124.36415 . . . . . . . . 179 K N . 54032 1 216 . 1 . 1 58 58 LEU H H 1 8.34 . . . . . . . . 180 L H . 54032 1 217 . 1 . 1 58 58 LEU C C 13 175.48898 . . . . . . . . 180 L C . 54032 1 218 . 1 . 1 58 58 LEU CA C 13 53.7 . . . . . . . . 180 L CA . 54032 1 219 . 1 . 1 58 58 LEU CB C 13 47 . . . . . . . . 180 L CB . 54032 1 220 . 1 . 1 58 58 LEU N N 15 123.5 . . . . . . . . 180 L N . 54032 1 221 . 1 . 1 59 59 ARG H H 1 8.4169 . . . . . . . . 181 R H . 54032 1 222 . 1 . 1 59 59 ARG C C 13 175.74185 . . . . . . . . 181 R C . 54032 1 223 . 1 . 1 59 59 ARG CA C 13 54.96474 . . . . . . . . 181 R CA . 54032 1 224 . 1 . 1 59 59 ARG CB C 13 33.4329 . . . . . . . . 181 R CB . 54032 1 225 . 1 . 1 59 59 ARG N N 15 116.36743 . . . . . . . . 181 R N . 54032 1 226 . 1 . 1 60 60 THR H H 1 8.58036 . . . . . . . . 182 T H . 54032 1 227 . 1 . 1 60 60 THR C C 13 175.50824 . . . . . . . . 182 T C . 54032 1 228 . 1 . 1 60 60 THR CA C 13 61.02296 . . . . . . . . 182 T CA . 54032 1 229 . 1 . 1 60 60 THR CB C 13 72.7436 . . . . . . . . 182 T CB . 54032 1 230 . 1 . 1 60 60 THR N N 15 110.61676 . . . . . . . . 182 T N . 54032 1 231 . 1 . 1 61 61 LYS H H 1 10.21285 . . . . . . . . 183 K H . 54032 1 232 . 1 . 1 61 61 LYS CA C 13 57.14636 . . . . . . . . 183 K CA . 54032 1 233 . 1 . 1 61 61 LYS CB C 13 33.12293 . . . . . . . . 183 K CB . 54032 1 234 . 1 . 1 61 61 LYS N N 15 121.26864 . . . . . . . . 183 K N . 54032 1 235 . 1 . 1 62 62 THR H H 1 8.81225 . . . . . . . . 184 T H . 54032 1 236 . 1 . 1 62 62 THR C C 13 174.92778 . . . . . . . . 184 T C . 54032 1 237 . 1 . 1 62 62 THR CA C 13 62.34241 . . . . . . . . 184 T CA . 54032 1 238 . 1 . 1 62 62 THR CB C 13 69.95333 . . . . . . . . 184 T CB . 54032 1 239 . 1 . 1 62 62 THR N N 15 120.67215 . . . . . . . . 184 T N . 54032 1 240 . 1 . 1 63 63 LEU H H 1 8.4376 . . . . . . . . 185 L H . 54032 1 241 . 1 . 1 63 63 LEU C C 13 174.53793 . . . . . . . . 185 L C . 54032 1 242 . 1 . 1 63 63 LEU CA C 13 53.10263 . . . . . . . . 185 L CA . 54032 1 243 . 1 . 1 63 63 LEU CB C 13 43.41232 . . . . . . . . 185 L CB . 54032 1 244 . 1 . 1 63 63 LEU N N 15 130.61125 . . . . . . . . 185 L N . 54032 1 245 . 1 . 1 64 64 ARG H H 1 7.92607 . . . . . . . . 186 R H . 54032 1 246 . 1 . 1 64 64 ARG C C 13 177.01971 . . . . . . . . 186 R C . 54032 1 247 . 1 . 1 64 64 ARG CA C 13 54.25969 . . . . . . . . 186 R CA . 54032 1 248 . 1 . 1 64 64 ARG CB C 13 31.39929 . . . . . . . . 186 R CB . 54032 1 249 . 1 . 1 64 64 ARG N N 15 114.91568 . . . . . . . . 186 R N . 54032 1 250 . 1 . 1 65 65 ASN H H 1 9.53504 . . . . . . . . 187 N H . 54032 1 251 . 1 . 1 65 65 ASN C C 13 173.80792 . . . . . . . . 187 N C . 54032 1 252 . 1 . 1 65 65 ASN CA C 13 53.5 . . . . . . . . 187 N CA . 54032 1 253 . 1 . 1 65 65 ASN CB C 13 37.52966 . . . . . . . . 187 N CB . 54032 1 254 . 1 . 1 65 65 ASN N N 15 121.94845 . . . . . . . . 187 N N . 54032 1 255 . 1 . 1 66 66 THR H H 1 8.9309 . . . . . . . . 188 T H . 54032 1 256 . 1 . 1 66 66 THR C C 13 170.34778 . . . . . . . . 188 T C . 54032 1 257 . 1 . 1 66 66 THR CA C 13 60.51176 . . . . . . . . 188 T CA . 54032 1 258 . 1 . 1 66 66 THR CB C 13 68.78712 . . . . . . . . 188 T CB . 54032 1 259 . 1 . 1 66 66 THR N N 15 112.79591 . . . . . . . . 188 T N . 54032 1 260 . 1 . 1 67 67 LEU H H 1 8.52249 . . . . . . . . 189 L H . 54032 1 261 . 1 . 1 67 67 LEU C C 13 175.26765 . . . . . . . . 189 L C . 54032 1 262 . 1 . 1 67 67 LEU CA C 13 53.08915 . . . . . . . . 189 L CA . 54032 1 263 . 1 . 1 67 67 LEU CB C 13 41.33345 . . . . . . . . 189 L CB . 54032 1 264 . 1 . 1 67 67 LEU N N 15 123.1851 . . . . . . . . 189 L N . 54032 1 265 . 1 . 1 68 68 ASN H H 1 8.55482 . . . . . . . . 190 N H . 54032 1 266 . 1 . 1 68 68 ASN CA C 13 51.3032 . . . . . . . . 190 N CA . 54032 1 267 . 1 . 1 68 68 ASN CB C 13 41.35349 . . . . . . . . 190 N CB . 54032 1 268 . 1 . 1 68 68 ASN N N 15 116.83036 . . . . . . . . 190 N N . 54032 1 269 . 1 . 1 69 69 PRO C C 13 174.88586 . . . . . . . . 191 P C . 54032 1 270 . 1 . 1 69 69 PRO CA C 13 62.444393 . . . . . . . . 191 P CA . 54032 1 271 . 1 . 1 69 69 PRO CB C 13 33.094563 . . . . . . . . 191 P CB . 54032 1 272 . 1 . 1 70 70 SER H H 1 7.5442 . . . . . . . . 192 S H . 54032 1 273 . 1 . 1 70 70 SER C C 13 173.51997 . . . . . . . . 192 S C . 54032 1 274 . 1 . 1 70 70 SER CA C 13 56.25706 . . . . . . . . 192 S CA . 54032 1 275 . 1 . 1 70 70 SER CB C 13 63.22572 . . . . . . . . 192 S CB . 54032 1 276 . 1 . 1 70 70 SER N N 15 114.5629 . . . . . . . . 192 S N . 54032 1 277 . 1 . 1 71 71 TRP H H 1 7.63691 . . . . . . . . 193 W H . 54032 1 278 . 1 . 1 71 71 TRP C C 13 176.46939 . . . . . . . . 193 W C . 54032 1 279 . 1 . 1 71 71 TRP CA C 13 62.73216 . . . . . . . . 193 W CA . 54032 1 280 . 1 . 1 71 71 TRP CB C 13 29.27923 . . . . . . . . 193 W CB . 54032 1 281 . 1 . 1 71 71 TRP N N 15 123.74157 . . . . . . . . 193 W N . 54032 1 282 . 1 . 1 72 72 ASN H H 1 9.02043 . . . . . . . . 194 N H . 54032 1 283 . 1 . 1 72 72 ASN C C 13 173.84506 . . . . . . . . 194 N C . 54032 1 284 . 1 . 1 72 72 ASN CA C 13 54.46914 . . . . . . . . 194 N CA . 54032 1 285 . 1 . 1 72 72 ASN CB C 13 38.06512 . . . . . . . . 194 N CB . 54032 1 286 . 1 . 1 72 72 ASN N N 15 116.69103 . . . . . . . . 194 N N . 54032 1 287 . 1 . 1 73 73 GLU H H 1 8.13199 . . . . . . . . 195 E H . 54032 1 288 . 1 . 1 73 73 GLU C C 13 174.78691 . . . . . . . . 195 E C . 54032 1 289 . 1 . 1 73 73 GLU CA C 13 55.71462 . . . . . . . . 195 E CA . 54032 1 290 . 1 . 1 73 73 GLU CB C 13 35.4319 . . . . . . . . 195 E CB . 54032 1 291 . 1 . 1 73 73 GLU N N 15 118.3746 . . . . . . . . 195 E N . 54032 1 292 . 1 . 1 74 74 THR H H 1 8.97986 . . . . . . . . 196 T H . 54032 1 293 . 1 . 1 74 74 THR C C 13 172.96832 . . . . . . . . 196 T C . 54032 1 294 . 1 . 1 74 74 THR CA C 13 62.61455 . . . . . . . . 196 T CA . 54032 1 295 . 1 . 1 74 74 THR CB C 13 69.7 . . . . . . . . 196 T CB . 54032 1 296 . 1 . 1 74 74 THR N N 15 121.55872 . . . . . . . . 196 T N . 54032 1 297 . 1 . 1 75 75 LEU H H 1 9.15368 . . . . . . . . 197 L H . 54032 1 298 . 1 . 1 75 75 LEU C C 13 175.03278 . . . . . . . . 197 L C . 54032 1 299 . 1 . 1 75 75 LEU CA C 13 53.19226 . . . . . . . . 197 L CA . 54032 1 300 . 1 . 1 75 75 LEU CB C 13 43.84568 . . . . . . . . 197 L CB . 54032 1 301 . 1 . 1 75 75 LEU N N 15 131.79268 . . . . . . . . 197 L N . 54032 1 302 . 1 . 1 76 76 THR H H 1 8.18315 . . . . . . . . 198 T H . 54032 1 303 . 1 . 1 76 76 THR C C 13 172.95305 . . . . . . . . 198 T C . 54032 1 304 . 1 . 1 76 76 THR CA C 13 62.13031 . . . . . . . . 198 T CA . 54032 1 305 . 1 . 1 76 76 THR CB C 13 72.09962 . . . . . . . . 198 T CB . 54032 1 306 . 1 . 1 76 76 THR N N 15 120.07032 . . . . . . . . 198 T N . 54032 1 307 . 1 . 1 77 77 TYR H H 1 8.5986 . . . . . . . . 199 Y H . 54032 1 308 . 1 . 1 77 77 TYR C C 13 174.43121 . . . . . . . . 199 Y C . 54032 1 309 . 1 . 1 77 77 TYR CA C 13 57.91351 . . . . . . . . 199 Y CA . 54032 1 310 . 1 . 1 77 77 TYR CB C 13 41.00008 . . . . . . . . 199 Y CB . 54032 1 311 . 1 . 1 77 77 TYR N N 15 124.23175 . . . . . . . . 199 Y N . 54032 1 312 . 1 . 1 78 78 TYR H H 1 8.59175 . . . . . . . . 200 Y H . 54032 1 313 . 1 . 1 78 78 TYR C C 13 176.46275 . . . . . . . . 200 Y C . 54032 1 314 . 1 . 1 78 78 TYR CA C 13 57.9 . . . . . . . . 200 Y CA . 54032 1 315 . 1 . 1 78 78 TYR CB C 13 40.34717 . . . . . . . . 200 Y CB . 54032 1 316 . 1 . 1 78 78 TYR N N 15 120.58975 . . . . . . . . 200 Y N . 54032 1 317 . 1 . 1 79 79 GLY H H 1 9.08544 . . . . . . . . 201 G H . 54032 1 318 . 1 . 1 79 79 GLY C C 13 174.22865 . . . . . . . . 201 G C . 54032 1 319 . 1 . 1 79 79 GLY CA C 13 46.58999 . . . . . . . . 201 G CA . 54032 1 320 . 1 . 1 79 79 GLY N N 15 111.04557 . . . . . . . . 201 G N . 54032 1 321 . 1 . 1 80 80 ILE H H 1 7.89391 . . . . . . . . 202 I H . 54032 1 322 . 1 . 1 80 80 ILE C C 13 175.39029 . . . . . . . . 202 I C . 54032 1 323 . 1 . 1 80 80 ILE CA C 13 57.88447 . . . . . . . . 202 I CA . 54032 1 324 . 1 . 1 80 80 ILE CB C 13 36.89231 . . . . . . . . 202 I CB . 54032 1 325 . 1 . 1 80 80 ILE N N 15 122.16762 . . . . . . . . 202 I N . 54032 1 326 . 1 . 1 81 81 THR H H 1 8.83968 . . . . . . . . 203 T H . 54032 1 327 . 1 . 1 81 81 THR C C 13 175.79915 . . . . . . . . 203 T C . 54032 1 328 . 1 . 1 81 81 THR CA C 13 60.06147 . . . . . . . . 203 T CA . 54032 1 329 . 1 . 1 81 81 THR CB C 13 72.55804 . . . . . . . . 203 T CB . 54032 1 330 . 1 . 1 81 81 THR N N 15 117.7562 . . . . . . . . 203 T N . 54032 1 331 . 1 . 1 82 82 ASP H H 1 8.78195 . . . . . . . . 204 D H . 54032 1 332 . 1 . 1 82 82 ASP C C 13 179.07022 . . . . . . . . 204 D C . 54032 1 333 . 1 . 1 82 82 ASP CA C 13 57.54336 . . . . . . . . 204 D CA . 54032 1 334 . 1 . 1 82 82 ASP CB C 13 40.07354 . . . . . . . . 204 D CB . 54032 1 335 . 1 . 1 82 82 ASP N N 15 119.25574 . . . . . . . . 204 D N . 54032 1 336 . 1 . 1 83 83 GLU H H 1 8.00285 . . . . . . . . 205 E H . 54032 1 337 . 1 . 1 83 83 GLU C C 13 178.6753 . . . . . . . . 205 E C . 54032 1 338 . 1 . 1 83 83 GLU CA C 13 59.17947 . . . . . . . . 205 E CA . 54032 1 339 . 1 . 1 83 83 GLU CB C 13 29.50572 . . . . . . . . 205 E CB . 54032 1 340 . 1 . 1 83 83 GLU N N 15 119.00455 . . . . . . . . 205 E N . 54032 1 341 . 1 . 1 84 84 ASP H H 1 7.51538 . . . . . . . . 206 D H . 54032 1 342 . 1 . 1 84 84 ASP C C 13 177.65636 . . . . . . . . 206 D C . 54032 1 343 . 1 . 1 84 84 ASP CA C 13 57.76687 . . . . . . . . 206 D CA . 54032 1 344 . 1 . 1 84 84 ASP CB C 13 41.34775 . . . . . . . . 206 D CB . 54032 1 345 . 1 . 1 84 84 ASP N N 15 120.38609 . . . . . . . . 206 D N . 54032 1 346 . 1 . 1 85 85 MET H H 1 7.27818 . . . . . . . . 207 M H . 54032 1 347 . 1 . 1 85 85 MET C C 13 176.73245 . . . . . . . . 207 M C . 54032 1 348 . 1 . 1 85 85 MET CA C 13 55.08227 . . . . . . . . 207 M CA . 54032 1 349 . 1 . 1 85 85 MET CB C 13 29.21881 . . . . . . . . 207 M CB . 54032 1 350 . 1 . 1 85 85 MET N N 15 115.67611 . . . . . . . . 207 M N . 54032 1 351 . 1 . 1 86 86 ILE H H 1 6.98688 . . . . . . . . 208 I H . 54032 1 352 . 1 . 1 86 86 ILE C C 13 179.25221 . . . . . . . . 208 I C . 54032 1 353 . 1 . 1 86 86 ILE CA C 13 62.82528 . . . . . . . . 208 I CA . 54032 1 354 . 1 . 1 86 86 ILE CB C 13 38.61403 . . . . . . . . 208 I CB . 54032 1 355 . 1 . 1 86 86 ILE N N 15 112.28035 . . . . . . . . 208 I N . 54032 1 356 . 1 . 1 87 87 ARG H H 1 7.66454 . . . . . . . . 209 R H . 54032 1 357 . 1 . 1 87 87 ARG C C 13 178.30382 . . . . . . . . 209 R C . 54032 1 358 . 1 . 1 87 87 ARG CA C 13 57.71416 . . . . . . . . 209 R CA . 54032 1 359 . 1 . 1 87 87 ARG CB C 13 32.92175 . . . . . . . . 209 R CB . 54032 1 360 . 1 . 1 87 87 ARG N N 15 117.82598 . . . . . . . . 209 R N . 54032 1 361 . 1 . 1 88 88 LYS H H 1 8.27341 . . . . . . . . 210 K H . 54032 1 362 . 1 . 1 88 88 LYS C C 13 176.26237 . . . . . . . . 210 K C . 54032 1 363 . 1 . 1 88 88 LYS CA C 13 57.73362 . . . . . . . . 210 K CA . 54032 1 364 . 1 . 1 88 88 LYS CB C 13 35.13533 . . . . . . . . 210 K CB . 54032 1 365 . 1 . 1 88 88 LYS N N 15 117.24597 . . . . . . . . 210 K N . 54032 1 366 . 1 . 1 89 89 THR H H 1 9.02715 . . . . . . . . 211 T H . 54032 1 367 . 1 . 1 89 89 THR C C 13 171.455 . . . . . . . . 211 T C . 54032 1 368 . 1 . 1 89 89 THR CA C 13 62.01915 . . . . . . . . 211 T CA . 54032 1 369 . 1 . 1 89 89 THR CB C 13 72.36725 . . . . . . . . 211 T CB . 54032 1 370 . 1 . 1 89 89 THR N N 15 118.11713 . . . . . . . . 211 T N . 54032 1 371 . 1 . 1 90 90 LEU H H 1 8.60516 . . . . . . . . 212 L H . 54032 1 372 . 1 . 1 90 90 LEU C C 13 173.92119 . . . . . . . . 212 L C . 54032 1 373 . 1 . 1 90 90 LEU CA C 13 53.36627 . . . . . . . . 212 L CA . 54032 1 374 . 1 . 1 90 90 LEU CB C 13 44.96239 . . . . . . . . 212 L CB . 54032 1 375 . 1 . 1 90 90 LEU N N 15 127.1488 . . . . . . . . 212 L N . 54032 1 376 . 1 . 1 91 91 ARG H H 1 9.33026 . . . . . . . . 213 R H . 54032 1 377 . 1 . 1 91 91 ARG C C 13 174.24542 . . . . . . . . 213 R C . 54032 1 378 . 1 . 1 91 91 ARG CA C 13 55.49413 . . . . . . . . 213 R CA . 54032 1 379 . 1 . 1 91 91 ARG CB C 13 32.55032 . . . . . . . . 213 R CB . 54032 1 380 . 1 . 1 91 91 ARG N N 15 130.2791 . . . . . . . . 213 R N . 54032 1 381 . 1 . 1 92 92 ILE H H 1 8.71513 . . . . . . . . 214 I H . 54032 1 382 . 1 . 1 92 92 ILE C C 13 174.4062 . . . . . . . . 214 I C . 54032 1 383 . 1 . 1 92 92 ILE CA C 13 60.90833 . . . . . . . . 214 I CA . 54032 1 384 . 1 . 1 92 92 ILE CB C 13 39.23856 . . . . . . . . 214 I CB . 54032 1 385 . 1 . 1 92 92 ILE N N 15 129.53668 . . . . . . . . 214 I N . 54032 1 386 . 1 . 1 93 93 SER H H 1 8.97878 . . . . . . . . 215 S H . 54032 1 387 . 1 . 1 93 93 SER C C 13 172.51372 . . . . . . . . 215 S C . 54032 1 388 . 1 . 1 93 93 SER CA C 13 56.65819 . . . . . . . . 215 S CA . 54032 1 389 . 1 . 1 93 93 SER CB C 13 64.79385 . . . . . . . . 215 S CB . 54032 1 390 . 1 . 1 93 93 SER N N 15 119.8763 . . . . . . . . 215 S N . 54032 1 391 . 1 . 1 94 94 VAL H H 1 9.24454 . . . . . . . . 216 V H . 54032 1 392 . 1 . 1 94 94 VAL C C 13 174.69211 . . . . . . . . 216 V C . 54032 1 393 . 1 . 1 94 94 VAL CA C 13 61.96203 . . . . . . . . 216 V CA . 54032 1 394 . 1 . 1 94 94 VAL CB C 13 31.05056 . . . . . . . . 216 V CB . 54032 1 395 . 1 . 1 94 94 VAL N N 15 125.35009 . . . . . . . . 216 V N . 54032 1 396 . 1 . 1 95 95 CYS H H 1 8.84138 . . . . . . . . 217 C H . 54032 1 397 . 1 . 1 95 95 CYS C C 13 171.00565 . . . . . . . . 217 C C . 54032 1 398 . 1 . 1 95 95 CYS CA C 13 57.22481 . . . . . . . . 217 C CA . 54032 1 399 . 1 . 1 95 95 CYS CB C 13 32.14652 . . . . . . . . 217 C CB . 54032 1 400 . 1 . 1 95 95 CYS N N 15 126.50591 . . . . . . . . 217 C N . 54032 1 401 . 1 . 1 96 96 ASP H H 1 8.86087 . . . . . . . . 218 D H . 54032 1 402 . 1 . 1 96 96 ASP C C 13 176.86981 . . . . . . . . 218 D C . 54032 1 403 . 1 . 1 96 96 ASP CA C 13 52.30832 . . . . . . . . 218 D CA . 54032 1 404 . 1 . 1 96 96 ASP CB C 13 44.28025 . . . . . . . . 218 D CB . 54032 1 405 . 1 . 1 96 96 ASP N N 15 120.23223 . . . . . . . . 218 D N . 54032 1 406 . 1 . 1 97 97 GLU H H 1 9.39922 . . . . . . . . 219 E H . 54032 1 407 . 1 . 1 97 97 GLU C C 13 176.57161 . . . . . . . . 219 E C . 54032 1 408 . 1 . 1 97 97 GLU CA C 13 57.53916 . . . . . . . . 219 E CA . 54032 1 409 . 1 . 1 97 97 GLU CB C 13 31.18446 . . . . . . . . 219 E CB . 54032 1 410 . 1 . 1 97 97 GLU N N 15 127.2132 . . . . . . . . 219 E N . 54032 1 411 . 1 . 1 98 98 ASP H H 1 8.59709 . . . . . . . . 220 D H . 54032 1 412 . 1 . 1 98 98 ASP C C 13 177.34056 . . . . . . . . 220 D C . 54032 1 413 . 1 . 1 98 98 ASP CA C 13 54.91745 . . . . . . . . 220 D CA . 54032 1 414 . 1 . 1 98 98 ASP CB C 13 42.15287 . . . . . . . . 220 D CB . 54032 1 415 . 1 . 1 98 98 ASP N N 15 122.53234 . . . . . . . . 220 D N . 54032 1 416 . 1 . 1 99 99 LYS H H 1 8.19 . . . . . . . . 221 K H . 54032 1 417 . 1 . 1 99 99 LYS C C 13 176.89761 . . . . . . . . 221 K C . 54032 1 418 . 1 . 1 99 99 LYS CA C 13 57.1 . . . . . . . . 221 K CA . 54032 1 419 . 1 . 1 99 99 LYS CB C 13 32.2 . . . . . . . . 221 K CB . 54032 1 420 . 1 . 1 99 99 LYS N N 15 122.8 . . . . . . . . 221 K N . 54032 1 421 . 1 . 1 100 100 PHE H H 1 8.49898 . . . . . . . . 222 F H . 54032 1 422 . 1 . 1 100 100 PHE C C 13 176.30176 . . . . . . . . 222 F C . 54032 1 423 . 1 . 1 100 100 PHE CA C 13 58.49769 . . . . . . . . 222 F CA . 54032 1 424 . 1 . 1 100 100 PHE CB C 13 38.80938 . . . . . . . . 222 F CB . 54032 1 425 . 1 . 1 100 100 PHE N N 15 118.73033 . . . . . . . . 222 F N . 54032 1 426 . 1 . 1 101 101 ARG H H 1 7.88237 . . . . . . . . 223 R H . 54032 1 427 . 1 . 1 101 101 ARG CA C 13 56.28139 . . . . . . . . 223 R CA . 54032 1 428 . 1 . 1 101 101 ARG CB C 13 30.4168 . . . . . . . . 223 R CB . 54032 1 429 . 1 . 1 101 101 ARG N N 15 119.67712 . . . . . . . . 223 R N . 54032 1 430 . 1 . 1 102 102 HIS C C 13 175.49934 . . . . . . . . 224 H C . 54032 1 431 . 1 . 1 102 102 HIS CA C 13 57.20908 . . . . . . . . 224 H CA . 54032 1 432 . 1 . 1 102 102 HIS CB C 13 30.72222 . . . . . . . . 224 H CB . 54032 1 433 . 1 . 1 103 103 ASN H H 1 8.33 . . . . . . . . 225 N H . 54032 1 434 . 1 . 1 103 103 ASN C C 13 174.78825 . . . . . . . . 225 N C . 54032 1 435 . 1 . 1 103 103 ASN CA C 13 53.2 . . . . . . . . 225 N CA . 54032 1 436 . 1 . 1 103 103 ASN CB C 13 38.8 . . . . . . . . 225 N CB . 54032 1 437 . 1 . 1 103 103 ASN N N 15 117.9 . . . . . . . . 225 N N . 54032 1 438 . 1 . 1 104 104 GLU H H 1 8.42 . . . . . . . . 226 E H . 54032 1 439 . 1 . 1 104 104 GLU C C 13 175.84581 . . . . . . . . 226 E C . 54032 1 440 . 1 . 1 104 104 GLU N N 15 119.9 . . . . . . . . 226 E N . 54032 1 441 . 1 . 1 105 105 PHE H H 1 8.05823 . . . . . . . . 227 F H . 54032 1 442 . 1 . 1 105 105 PHE C C 13 174.88272 . . . . . . . . 227 F C . 54032 1 443 . 1 . 1 105 105 PHE CA C 13 58.91242 . . . . . . . . 227 F CA . 54032 1 444 . 1 . 1 105 105 PHE CB C 13 40.54832 . . . . . . . . 227 F CB . 54032 1 445 . 1 . 1 105 105 PHE N N 15 120.00784 . . . . . . . . 227 F N . 54032 1 446 . 1 . 1 106 106 ILE H H 1 8.51534 . . . . . . . . 228 I H . 54032 1 447 . 1 . 1 106 106 ILE C C 13 175.1982 . . . . . . . . 228 I C . 54032 1 448 . 1 . 1 106 106 ILE CA C 13 63.54018 . . . . . . . . 228 I CA . 54032 1 449 . 1 . 1 106 106 ILE CB C 13 38.73471 . . . . . . . . 228 I CB . 54032 1 450 . 1 . 1 106 106 ILE N N 15 124.73941 . . . . . . . . 228 I N . 54032 1 451 . 1 . 1 107 107 GLY H H 1 7.03101 . . . . . . . . 229 G H . 54032 1 452 . 1 . 1 107 107 GLY C C 13 170.59471 . . . . . . . . 229 G C . 54032 1 453 . 1 . 1 107 107 GLY CA C 13 46.60505 . . . . . . . . 229 G CA . 54032 1 454 . 1 . 1 107 107 GLY N N 15 100.581 . . . . . . . . 229 G N . 54032 1 455 . 1 . 1 108 108 GLU H H 1 9.72713 . . . . . . . . 230 E H . 54032 1 456 . 1 . 1 108 108 GLU C C 13 174.59918 . . . . . . . . 230 E C . 54032 1 457 . 1 . 1 108 108 GLU CA C 13 54.51723 . . . . . . . . 230 E CA . 54032 1 458 . 1 . 1 108 108 GLU CB C 13 35.54571 . . . . . . . . 230 E CB . 54032 1 459 . 1 . 1 108 108 GLU N N 15 118.73064 . . . . . . . . 230 E N . 54032 1 460 . 1 . 1 109 109 THR H H 1 8.87748 . . . . . . . . 231 T H . 54032 1 461 . 1 . 1 109 109 THR C C 13 171.26982 . . . . . . . . 231 T C . 54032 1 462 . 1 . 1 109 109 THR CA C 13 61.80494 . . . . . . . . 231 T CA . 54032 1 463 . 1 . 1 109 109 THR CB C 13 69.4247 . . . . . . . . 231 T CB . 54032 1 464 . 1 . 1 109 109 THR N N 15 113.20483 . . . . . . . . 231 T N . 54032 1 465 . 1 . 1 110 110 ARG H H 1 8.12947 . . . . . . . . 232 R H . 54032 1 466 . 1 . 1 110 110 ARG C C 13 175.66264 . . . . . . . . 232 R C . 54032 1 467 . 1 . 1 110 110 ARG CA C 13 54.47688 . . . . . . . . 232 R CA . 54032 1 468 . 1 . 1 110 110 ARG CB C 13 33.27903 . . . . . . . . 232 R CB . 54032 1 469 . 1 . 1 110 110 ARG N N 15 121.68774 . . . . . . . . 232 R N . 54032 1 470 . 1 . 1 111 111 VAL H H 1 9.08592 . . . . . . . . 233 V H . 54032 1 471 . 1 . 1 111 111 VAL CA C 13 58.92468 . . . . . . . . 233 V CA . 54032 1 472 . 1 . 1 111 111 VAL CB C 13 35.49966 . . . . . . . . 233 V CB . 54032 1 473 . 1 . 1 111 111 VAL N N 15 122.55672 . . . . . . . . 233 V N . 54032 1 474 . 1 . 1 112 112 PRO C C 13 177.168 . . . . . . . . 234 P C . 54032 1 475 . 1 . 1 112 112 PRO CA C 13 62.48389 . . . . . . . . 234 P CA . 54032 1 476 . 1 . 1 112 112 PRO CB C 13 31.71564 . . . . . . . . 234 P CB . 54032 1 477 . 1 . 1 113 113 LEU H H 1 8.14688 . . . . . . . . 235 L H . 54032 1 478 . 1 . 1 113 113 LEU C C 13 178.5891 . . . . . . . . 235 L C . 54032 1 479 . 1 . 1 113 113 LEU CA C 13 57.62089 . . . . . . . . 235 L CA . 54032 1 480 . 1 . 1 113 113 LEU CB C 13 39.59692 . . . . . . . . 235 L CB . 54032 1 481 . 1 . 1 113 113 LEU N N 15 127.21332 . . . . . . . . 235 L N . 54032 1 482 . 1 . 1 114 114 LYS H H 1 8.14605 . . . . . . . . 236 K H . 54032 1 483 . 1 . 1 114 114 LYS C C 13 176.86613 . . . . . . . . 236 K C . 54032 1 484 . 1 . 1 114 114 LYS CA C 13 57.68828 . . . . . . . . 236 K CA . 54032 1 485 . 1 . 1 114 114 LYS CB C 13 31.48152 . . . . . . . . 236 K CB . 54032 1 486 . 1 . 1 114 114 LYS N N 15 117.80859 . . . . . . . . 236 K N . 54032 1 487 . 1 . 1 115 115 LYS H H 1 7.52451 . . . . . . . . 237 K H . 54032 1 488 . 1 . 1 115 115 LYS C C 13 176.79416 . . . . . . . . 237 K C . 54032 1 489 . 1 . 1 115 115 LYS CA C 13 56.6869 . . . . . . . . 237 K CA . 54032 1 490 . 1 . 1 115 115 LYS CB C 13 32.66262 . . . . . . . . 237 K CB . 54032 1 491 . 1 . 1 115 115 LYS N N 15 117.25938 . . . . . . . . 237 K N . 54032 1 492 . 1 . 1 116 116 LEU H H 1 7.71616 . . . . . . . . 238 L H . 54032 1 493 . 1 . 1 116 116 LEU C C 13 176.36876 . . . . . . . . 238 L C . 54032 1 494 . 1 . 1 116 116 LEU CA C 13 54.5024 . . . . . . . . 238 L CA . 54032 1 495 . 1 . 1 116 116 LEU CB C 13 41.80508 . . . . . . . . 238 L CB . 54032 1 496 . 1 . 1 116 116 LEU N N 15 120.02008 . . . . . . . . 238 L N . 54032 1 497 . 1 . 1 117 117 LYS H H 1 9.22669 . . . . . . . . 239 K H . 54032 1 498 . 1 . 1 117 117 LYS CA C 13 53.11928 . . . . . . . . 239 K CA . 54032 1 499 . 1 . 1 117 117 LYS CB C 13 33.19381 . . . . . . . . 239 K CB . 54032 1 500 . 1 . 1 117 117 LYS N N 15 124.2298 . . . . . . . . 239 K N . 54032 1 501 . 1 . 1 118 118 PRO C C 13 176.6973 . . . . . . . . 240 P C . 54032 1 502 . 1 . 1 118 118 PRO CA C 13 64.263435 . . . . . . . . 240 P CA . 54032 1 503 . 1 . 1 118 118 PRO CB C 13 32.727097 . . . . . . . . 240 P CB . 54032 1 504 . 1 . 1 119 119 ASN H H 1 9.48681 . . . . . . . . 241 N H . 54032 1 505 . 1 . 1 119 119 ASN C C 13 173.42827 . . . . . . . . 241 N C . 54032 1 506 . 1 . 1 119 119 ASN CA C 13 55.51634 . . . . . . . . 241 N CA . 54032 1 507 . 1 . 1 119 119 ASN CB C 13 37.15252 . . . . . . . . 241 N CB . 54032 1 508 . 1 . 1 119 119 ASN N N 15 115.43992 . . . . . . . . 241 N N . 54032 1 509 . 1 . 1 120 120 HIS H H 1 7.68654 . . . . . . . . 242 H H . 54032 1 510 . 1 . 1 120 120 HIS CA C 13 55.55747 . . . . . . . . 242 H CA . 54032 1 511 . 1 . 1 120 120 HIS CB C 13 32.62719 . . . . . . . . 242 H CB . 54032 1 512 . 1 . 1 120 120 HIS N N 15 118.8159 . . . . . . . . 242 H N . 54032 1 513 . 1 . 1 121 121 THR C C 13 173.59549 . . . . . . . . 243 T C . 54032 1 514 . 1 . 1 121 121 THR CA C 13 64.63033 . . . . . . . . 243 T CA . 54032 1 515 . 1 . 1 121 121 THR CB C 13 68.70442 . . . . . . . . 243 T CB . 54032 1 516 . 1 . 1 122 122 LYS H H 1 9.13925 . . . . . . . . 244 K H . 54032 1 517 . 1 . 1 122 122 LYS C C 13 174.4718 . . . . . . . . 244 K C . 54032 1 518 . 1 . 1 122 122 LYS CA C 13 54.79312 . . . . . . . . 244 K CA . 54032 1 519 . 1 . 1 122 122 LYS CB C 13 35.21992 . . . . . . . . 244 K CB . 54032 1 520 . 1 . 1 122 122 LYS N N 15 131.06432 . . . . . . . . 244 K N . 54032 1 521 . 1 . 1 123 123 THR H H 1 8.27372 . . . . . . . . 245 T H . 54032 1 522 . 1 . 1 123 123 THR C C 13 173.11319 . . . . . . . . 245 T C . 54032 1 523 . 1 . 1 123 123 THR CA C 13 61.4698 . . . . . . . . 245 T CA . 54032 1 524 . 1 . 1 123 123 THR CB C 13 69.89468 . . . . . . . . 245 T CB . 54032 1 525 . 1 . 1 123 123 THR N N 15 120.40739 . . . . . . . . 245 T N . 54032 1 526 . 1 . 1 124 124 PHE H H 1 9.11708 . . . . . . . . 246 F H . 54032 1 527 . 1 . 1 124 124 PHE C C 13 175.4603 . . . . . . . . 246 F C . 54032 1 528 . 1 . 1 124 124 PHE CA C 13 56.70868 . . . . . . . . 246 F CA . 54032 1 529 . 1 . 1 124 124 PHE CB C 13 42.73471 . . . . . . . . 246 F CB . 54032 1 530 . 1 . 1 124 124 PHE N N 15 122.28839 . . . . . . . . 246 F N . 54032 1 531 . 1 . 1 125 125 SER H H 1 8.36266 . . . . . . . . 247 S H . 54032 1 532 . 1 . 1 125 125 SER C C 13 175.00407 . . . . . . . . 247 S C . 54032 1 533 . 1 . 1 125 125 SER CA C 13 57.68107 . . . . . . . . 247 S CA . 54032 1 534 . 1 . 1 125 125 SER CB C 13 62.74826 . . . . . . . . 247 S CB . 54032 1 535 . 1 . 1 125 125 SER N N 15 118.56783 . . . . . . . . 247 S N . 54032 1 536 . 1 . 1 126 126 ILE H H 1 8.939 . . . . . . . . 248 I H . 54032 1 537 . 1 . 1 126 126 ILE C C 13 175.49208 . . . . . . . . 248 I C . 54032 1 538 . 1 . 1 126 126 ILE CA C 13 58.4163 . . . . . . . . 248 I CA . 54032 1 539 . 1 . 1 126 126 ILE CB C 13 43.1286 . . . . . . . . 248 I CB . 54032 1 540 . 1 . 1 126 126 ILE N N 15 123.12061 . . . . . . . . 248 I N . 54032 1 541 . 1 . 1 127 127 CYS H H 1 8.78327 . . . . . . . . 249 C H . 54032 1 542 . 1 . 1 127 127 CYS C C 13 174.60863 . . . . . . . . 249 C C . 54032 1 543 . 1 . 1 127 127 CYS CA C 13 58.78262 . . . . . . . . 249 C CA . 54032 1 544 . 1 . 1 127 127 CYS CB C 13 27.59111 . . . . . . . . 249 C CB . 54032 1 545 . 1 . 1 127 127 CYS N N 15 123.19856 . . . . . . . . 249 C N . 54032 1 546 . 1 . 1 128 128 LEU H H 1 8.5306 . . . . . . . . 250 L H . 54032 1 547 . 1 . 1 128 128 LEU C C 13 175.81012 . . . . . . . . 250 L C . 54032 1 548 . 1 . 1 128 128 LEU CA C 13 55.06388 . . . . . . . . 250 L CA . 54032 1 549 . 1 . 1 128 128 LEU CB C 13 43.17151 . . . . . . . . 250 L CB . 54032 1 550 . 1 . 1 128 128 LEU N N 15 125.62284 . . . . . . . . 250 L N . 54032 1 551 . 1 . 1 129 129 GLU H H 1 9.28919 . . . . . . . . 251 E H . 54032 1 552 . 1 . 1 129 129 GLU C C 13 175.75624 . . . . . . . . 251 E C . 54032 1 553 . 1 . 1 129 129 GLU CA C 13 54.82 . . . . . . . . 251 E CA . 54032 1 554 . 1 . 1 129 129 GLU CB C 13 34.25763 . . . . . . . . 251 E CB . 54032 1 555 . 1 . 1 129 129 GLU N N 15 119.48053 . . . . . . . . 251 E N . 54032 1 556 . 1 . 1 130 130 LYS H H 1 8.37361 . . . . . . . . 252 K H . 54032 1 557 . 1 . 1 130 130 LYS C C 13 175.05905 . . . . . . . . 252 K C . 54032 1 558 . 1 . 1 130 130 LYS CA C 13 56.54794 . . . . . . . . 252 K CA . 54032 1 559 . 1 . 1 130 130 LYS CB C 13 33.60011 . . . . . . . . 252 K CB . 54032 1 560 . 1 . 1 130 130 LYS N N 15 118.88714 . . . . . . . . 252 K N . 54032 1 561 . 1 . 1 131 131 GLN H H 1 8.20866 . . . . . . . . 253 Q H . 54032 1 562 . 1 . 1 131 131 GLN C C 13 175.71378 . . . . . . . . 253 Q C . 54032 1 563 . 1 . 1 131 131 GLN CA C 13 56.35384 . . . . . . . . 253 Q CA . 54032 1 564 . 1 . 1 131 131 GLN CB C 13 28.98153 . . . . . . . . 253 Q CB . 54032 1 565 . 1 . 1 131 131 GLN N N 15 120.46062 . . . . . . . . 253 Q N . 54032 1 566 . 1 . 1 132 132 LEU H H 1 8.13459 . . . . . . . . 254 L H . 54032 1 567 . 1 . 1 132 132 LEU CA C 13 52.74778 . . . . . . . . 254 L CA . 54032 1 568 . 1 . 1 132 132 LEU CB C 13 41.91828 . . . . . . . . 254 L CB . 54032 1 569 . 1 . 1 132 132 LEU N N 15 127.97443 . . . . . . . . 254 L N . 54032 1 stop_ save_