data_51814 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51814 _Entry.Title ; Backbone Chemical Shift Assignments (1H, 13C, and 15N) for the CH Domain of Yeast Kinetochore Protein Ndc80 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-01-31 _Entry.Accession_date 2023-01-31 _Entry.Last_release_date 2023-01-31 _Entry.Original_release_date 2023-01-31 _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 'Backbone Chemical Shift Assignments (1H, 13C, and 15N) for the CH Domain (residues 114-233) of Yeast Kinetochore Protein NDC80.' _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 Christine Beuck . . . 0000-0001-7513-7384 51814 2 Peter Bayer . . . 0000-0003-0435-7202 51814 3 Jessica Schmuck . Felice . 0000-0001-8631-629X 51814 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Bayer group, Structural and Medicinal Biochemistry, University of Duisburg-Essen, Germany' . 51814 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51814 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 336 51814 '15N chemical shifts' 116 51814 '1H chemical shifts' 116 51814 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 . . 2023-08-31 . original BMRB . 51814 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51814 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37392180 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Multivalent Molecular Tweezers Disrupt the Essential NDC80 Interaction with Microtubules ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 145 _Citation.Journal_issue 28 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 15251 _Citation.Page_last 15264 _Citation.Year 2023 _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 Jonas Neblik J. . . . 51814 1 2 Abbna Kirupakaran A. . . . 51814 1 3 Christine Beuck C. . . . 51814 1 4 Joel Mieres-Perez J. . . . 51814 1 5 Felix Niemeyer F. . . . 51814 1 6 My-Hue Le M. H. . . 51814 1 7 Ursula Telgheder U. . . . 51814 1 8 'Jessica Felice' Schmuck J. F. . . 51814 1 9 Alexander Dudziak A. . . . 51814 1 10 Peter Bayer P. . . . 51814 1 11 Elsa Sanchez-Garcia E. . . . 51814 1 12 Stefan Westermann S. . . . 51814 1 13 Thomas Schrader T. . . . 51814 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Inhibition of Microtubule binding' 51814 1 kinetochore 51814 1 'protein-ligand interactions' 51814 1 'protein-protein interactions' 51814 1 'supramolecular Tweezers' 51814 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51814 _Assembly.ID 1 _Assembly.Name 'Ndc80 CH domain' _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 15362 _Assembly.Enzyme_commission_number . _Assembly.Details monomeric _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 'Ndc80 CH domain' 1 $entity_1 . . yes native no no . . . 51814 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'microtubule binding' 51814 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51814 _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 ; MGRDPRPLRDKNFQSAIQEE IYDYLKKNKFDIETNHPISI KFLKQPTQKGFIIIFKWLYL RLDPGYGFTKSIENEIYQIL KNLRYPFLESINKSQISAVG GSNWHKFLGMLHWMVRTNIK LDENLYFQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -2, M -1, G 114, R 115, D 116, P ...... 237, Y 238, F 239, Q ; _Entity.Polymer_author_seq_details 'Residues -2 to -1 and 234 to 239 (remains of TEV site) represent cloning artifacts.' _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 128 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Ndc80 CH Domain (residues 114-233)' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15362 _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 UNP P40460 . NDC80_YEAST . . . . . . . . . . . . . . 51814 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'microtubule binding, part of the kinetochore, mitosis' 51814 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 -2 MET . 51814 1 2 -1 GLY . 51814 1 3 114 ARG . 51814 1 4 115 ASP . 51814 1 5 116 PRO . 51814 1 6 117 ARG . 51814 1 7 118 PRO . 51814 1 8 119 LEU . 51814 1 9 120 ARG . 51814 1 10 121 ASP . 51814 1 11 122 LYS . 51814 1 12 123 ASN . 51814 1 13 124 PHE . 51814 1 14 125 GLN . 51814 1 15 126 SER . 51814 1 16 127 ALA . 51814 1 17 128 ILE . 51814 1 18 129 GLN . 51814 1 19 130 GLU . 51814 1 20 131 GLU . 51814 1 21 132 ILE . 51814 1 22 133 TYR . 51814 1 23 134 ASP . 51814 1 24 135 TYR . 51814 1 25 136 LEU . 51814 1 26 137 LYS . 51814 1 27 138 LYS . 51814 1 28 139 ASN . 51814 1 29 140 LYS . 51814 1 30 141 PHE . 51814 1 31 142 ASP . 51814 1 32 143 ILE . 51814 1 33 144 GLU . 51814 1 34 145 THR . 51814 1 35 146 ASN . 51814 1 36 147 HIS . 51814 1 37 148 PRO . 51814 1 38 149 ILE . 51814 1 39 150 SER . 51814 1 40 151 ILE . 51814 1 41 152 LYS . 51814 1 42 153 PHE . 51814 1 43 154 LEU . 51814 1 44 155 LYS . 51814 1 45 156 GLN . 51814 1 46 157 PRO . 51814 1 47 158 THR . 51814 1 48 159 GLN . 51814 1 49 160 LYS . 51814 1 50 161 GLY . 51814 1 51 162 PHE . 51814 1 52 163 ILE . 51814 1 53 164 ILE . 51814 1 54 165 ILE . 51814 1 55 166 PHE . 51814 1 56 167 LYS . 51814 1 57 168 TRP . 51814 1 58 169 LEU . 51814 1 59 170 TYR . 51814 1 60 171 LEU . 51814 1 61 172 ARG . 51814 1 62 173 LEU . 51814 1 63 174 ASP . 51814 1 64 175 PRO . 51814 1 65 176 GLY . 51814 1 66 177 TYR . 51814 1 67 178 GLY . 51814 1 68 179 PHE . 51814 1 69 180 THR . 51814 1 70 181 LYS . 51814 1 71 182 SER . 51814 1 72 183 ILE . 51814 1 73 184 GLU . 51814 1 74 185 ASN . 51814 1 75 186 GLU . 51814 1 76 187 ILE . 51814 1 77 188 TYR . 51814 1 78 189 GLN . 51814 1 79 190 ILE . 51814 1 80 191 LEU . 51814 1 81 192 LYS . 51814 1 82 193 ASN . 51814 1 83 194 LEU . 51814 1 84 195 ARG . 51814 1 85 196 TYR . 51814 1 86 197 PRO . 51814 1 87 198 PHE . 51814 1 88 199 LEU . 51814 1 89 200 GLU . 51814 1 90 201 SER . 51814 1 91 202 ILE . 51814 1 92 203 ASN . 51814 1 93 204 LYS . 51814 1 94 205 SER . 51814 1 95 206 GLN . 51814 1 96 207 ILE . 51814 1 97 208 SER . 51814 1 98 209 ALA . 51814 1 99 210 VAL . 51814 1 100 211 GLY . 51814 1 101 212 GLY . 51814 1 102 213 SER . 51814 1 103 214 ASN . 51814 1 104 215 TRP . 51814 1 105 216 HIS . 51814 1 106 217 LYS . 51814 1 107 218 PHE . 51814 1 108 219 LEU . 51814 1 109 220 GLY . 51814 1 110 221 MET . 51814 1 111 222 LEU . 51814 1 112 223 HIS . 51814 1 113 224 TRP . 51814 1 114 225 MET . 51814 1 115 226 VAL . 51814 1 116 227 ARG . 51814 1 117 228 THR . 51814 1 118 229 ASN . 51814 1 119 230 ILE . 51814 1 120 231 LYS . 51814 1 121 232 LEU . 51814 1 122 233 ASP . 51814 1 123 234 GLU . 51814 1 124 235 ASN . 51814 1 125 236 LEU . 51814 1 126 237 TYR . 51814 1 127 238 PHE . 51814 1 128 239 GLN . 51814 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51814 1 . GLY 2 2 51814 1 . ARG 3 3 51814 1 . ASP 4 4 51814 1 . PRO 5 5 51814 1 . ARG 6 6 51814 1 . PRO 7 7 51814 1 . LEU 8 8 51814 1 . ARG 9 9 51814 1 . ASP 10 10 51814 1 . LYS 11 11 51814 1 . ASN 12 12 51814 1 . PHE 13 13 51814 1 . GLN 14 14 51814 1 . SER 15 15 51814 1 . ALA 16 16 51814 1 . ILE 17 17 51814 1 . GLN 18 18 51814 1 . GLU 19 19 51814 1 . GLU 20 20 51814 1 . ILE 21 21 51814 1 . TYR 22 22 51814 1 . ASP 23 23 51814 1 . TYR 24 24 51814 1 . LEU 25 25 51814 1 . LYS 26 26 51814 1 . LYS 27 27 51814 1 . ASN 28 28 51814 1 . LYS 29 29 51814 1 . PHE 30 30 51814 1 . ASP 31 31 51814 1 . ILE 32 32 51814 1 . GLU 33 33 51814 1 . THR 34 34 51814 1 . ASN 35 35 51814 1 . HIS 36 36 51814 1 . PRO 37 37 51814 1 . ILE 38 38 51814 1 . SER 39 39 51814 1 . ILE 40 40 51814 1 . LYS 41 41 51814 1 . PHE 42 42 51814 1 . LEU 43 43 51814 1 . LYS 44 44 51814 1 . GLN 45 45 51814 1 . PRO 46 46 51814 1 . THR 47 47 51814 1 . GLN 48 48 51814 1 . LYS 49 49 51814 1 . GLY 50 50 51814 1 . PHE 51 51 51814 1 . ILE 52 52 51814 1 . ILE 53 53 51814 1 . ILE 54 54 51814 1 . PHE 55 55 51814 1 . LYS 56 56 51814 1 . TRP 57 57 51814 1 . LEU 58 58 51814 1 . TYR 59 59 51814 1 . LEU 60 60 51814 1 . ARG 61 61 51814 1 . LEU 62 62 51814 1 . ASP 63 63 51814 1 . PRO 64 64 51814 1 . GLY 65 65 51814 1 . TYR 66 66 51814 1 . GLY 67 67 51814 1 . PHE 68 68 51814 1 . THR 69 69 51814 1 . LYS 70 70 51814 1 . SER 71 71 51814 1 . ILE 72 72 51814 1 . GLU 73 73 51814 1 . ASN 74 74 51814 1 . GLU 75 75 51814 1 . ILE 76 76 51814 1 . TYR 77 77 51814 1 . GLN 78 78 51814 1 . ILE 79 79 51814 1 . LEU 80 80 51814 1 . LYS 81 81 51814 1 . ASN 82 82 51814 1 . LEU 83 83 51814 1 . ARG 84 84 51814 1 . TYR 85 85 51814 1 . PRO 86 86 51814 1 . PHE 87 87 51814 1 . LEU 88 88 51814 1 . GLU 89 89 51814 1 . SER 90 90 51814 1 . ILE 91 91 51814 1 . ASN 92 92 51814 1 . LYS 93 93 51814 1 . SER 94 94 51814 1 . GLN 95 95 51814 1 . ILE 96 96 51814 1 . SER 97 97 51814 1 . ALA 98 98 51814 1 . VAL 99 99 51814 1 . GLY 100 100 51814 1 . GLY 101 101 51814 1 . SER 102 102 51814 1 . ASN 103 103 51814 1 . TRP 104 104 51814 1 . HIS 105 105 51814 1 . LYS 106 106 51814 1 . PHE 107 107 51814 1 . LEU 108 108 51814 1 . GLY 109 109 51814 1 . MET 110 110 51814 1 . LEU 111 111 51814 1 . HIS 112 112 51814 1 . TRP 113 113 51814 1 . MET 114 114 51814 1 . VAL 115 115 51814 1 . ARG 116 116 51814 1 . THR 117 117 51814 1 . ASN 118 118 51814 1 . ILE 119 119 51814 1 . LYS 120 120 51814 1 . LEU 121 121 51814 1 . ASP 122 122 51814 1 . GLU 123 123 51814 1 . ASN 124 124 51814 1 . LEU 125 125 51814 1 . TYR 126 126 51814 1 . PHE 127 127 51814 1 . GLN 128 128 51814 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 51814 _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 . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 51814 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 51814 _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)T1r . . plasmid . . pET28a . . 'C-terminal His6-tag was cleaved with TEV protease' 51814 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51814 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 15N,13C-labeled _Sample.Aggregate_sample_number 4 _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 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 51814 1 2 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 51814 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 51814 1 4 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51814 1 5 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 51814 1 6 'Ndc80 CH Domain' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 1.2 0.9 1.5 mM . . . . 51814 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51814 _Sample.ID 2 _Sample.Name sample_2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 15N-labeled _Sample.Aggregate_sample_number 1 _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 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 51814 2 2 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 51814 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 51814 2 4 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51814 2 5 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 51814 2 6 'Ndc80 CH Domain' '[U-98% 15N]' . . 1 $entity_1 . . 1.1 . . mM . . . . 51814 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51814 _Sample.ID 3 _Sample.Name sample_3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N-labeled with Lysine de-labeling (14N-Lys)' _Sample.Aggregate_sample_number 1 _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 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 51814 3 2 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 51814 3 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 51814 3 4 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51814 3 5 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 51814 3 6 'Ndc80 CH Domain' '[U-98% 15N]' . . 1 $entity_1 . . 1.1 . . mM . . . . 51814 3 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 51814 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_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' 0.3 . M 51814 1 pH 6.5 . pH 51814 1 pressure 1 . atm 51814 1 temperature 298 . K 51814 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51814 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details 'by Bruker Biospin' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51814 1 processing . 51814 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51814 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9 _Software.DOI . _Software.Details 'by Keller & Wuethrich' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51814 2 'data analysis' . 51814 2 'peak picking' . 51814 2 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 51814 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 700 MHz' _NMR_spectrometer.Details 'with inverse TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 51814 _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 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51814 1 2 '2D 1H-13C HSQC aliphatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51814 1 3 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51814 1 4 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51814 1 5 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51814 1 6 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51814 1 7 '2D 1H-15N HSQC' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51814 1 8 '3D 1H-15N TOCSY' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51814 1 9 '3D 1H-15N NOESY' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51814 1 10 '2D 1H-15N HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51814 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 51814 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemical_shift_reference_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 . . . . . 51814 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51814 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51814 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 51814 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift_list_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 $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 1 '2D 1H-15N HSQC' . . . 51814 1 2 '2D 1H-13C HSQC aliphatic' . . . 51814 1 3 '3D CBCA(CO)NH' . . . 51814 1 4 '3D HNCACB' . . . 51814 1 5 '3D HNCO' . . . 51814 1 6 '3D HN(CA)CO' . . . 51814 1 7 '2D 1H-15N HSQC' . . . 51814 1 8 '3D 1H-15N TOCSY' . . . 51814 1 9 '3D 1H-15N NOESY' . . . 51814 1 10 '2D 1H-15N HSQC' . . . 51814 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 2 $software_2 . . 51814 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 ARG H H 1 8.128 0.000 . 1 . . . . . 114 ARG H . 51814 1 2 . 1 . 1 3 3 ARG C C 13 175.439 0.000 . 1 . . . . . 114 ARG C . 51814 1 3 . 1 . 1 3 3 ARG CA C 13 55.398 0.000 . 1 . . . . . 114 ARG CA . 51814 1 4 . 1 . 1 3 3 ARG CB C 13 31.237 0.000 . 1 . . . . . 114 ARG CB . 51814 1 5 . 1 . 1 3 3 ARG N N 15 120.110 0.000 . 1 . . . . . 114 ARG N . 51814 1 6 . 1 . 1 4 4 ASP H H 1 8.355 0.000 . 1 . . . . . 115 ASP H . 51814 1 7 . 1 . 1 4 4 ASP C C 13 175.262 0.000 . 1 . . . . . 115 ASP C . 51814 1 8 . 1 . 1 4 4 ASP CA C 13 50.897 0.000 . 1 . . . . . 115 ASP CA . 51814 1 9 . 1 . 1 4 4 ASP CB C 13 41.723 0.000 . 1 . . . . . 115 ASP CB . 51814 1 10 . 1 . 1 4 4 ASP N N 15 125.389 0.000 . 1 . . . . . 115 ASP N . 51814 1 11 . 1 . 1 8 8 LEU H H 1 7.863 0.000 . 1 . . . . . 119 LEU H . 51814 1 12 . 1 . 1 8 8 LEU C C 13 177.852 0.000 . 1 . . . . . 119 LEU C . 51814 1 13 . 1 . 1 8 8 LEU CA C 13 57.117 0.000 . 1 . . . . . 119 LEU CA . 51814 1 14 . 1 . 1 8 8 LEU CB C 13 43.380 0.000 . 1 . . . . . 119 LEU CB . 51814 1 15 . 1 . 1 8 8 LEU N N 15 118.050 0.000 . 1 . . . . . 119 LEU N . 51814 1 16 . 1 . 1 9 9 ARG H H 1 8.171 0.000 . 1 . . . . . 120 ARG H . 51814 1 17 . 1 . 1 9 9 ARG C C 13 175.874 0.000 . 1 . . . . . 120 ARG C . 51814 1 18 . 1 . 1 9 9 ARG CA C 13 56.416 0.000 . 1 . . . . . 120 ARG CA . 51814 1 19 . 1 . 1 9 9 ARG CB C 13 29.870 0.000 . 1 . . . . . 120 ARG CB . 51814 1 20 . 1 . 1 9 9 ARG N N 15 113.343 0.000 . 1 . . . . . 120 ARG N . 51814 1 21 . 1 . 1 10 10 ASP H H 1 7.782 0.000 . 1 . . . . . 121 ASP H . 51814 1 22 . 1 . 1 10 10 ASP C C 13 177.091 0.000 . 1 . . . . . 121 ASP C . 51814 1 23 . 1 . 1 10 10 ASP CA C 13 54.023 0.000 . 1 . . . . . 121 ASP CA . 51814 1 24 . 1 . 1 10 10 ASP CB C 13 42.773 0.000 . 1 . . . . . 121 ASP CB . 51814 1 25 . 1 . 1 10 10 ASP N N 15 122.546 0.000 . 1 . . . . . 121 ASP N . 51814 1 26 . 1 . 1 11 11 LYS H H 1 8.895 0.000 . 1 . . . . . 122 LYS H . 51814 1 27 . 1 . 1 11 11 LYS C C 13 178.896 0.000 . 1 . . . . . 122 LYS C . 51814 1 28 . 1 . 1 11 11 LYS CA C 13 59.519 0.000 . 1 . . . . . 122 LYS CA . 51814 1 29 . 1 . 1 11 11 LYS CB C 13 31.943 0.000 . 1 . . . . . 122 LYS CB . 51814 1 30 . 1 . 1 11 11 LYS N N 15 127.437 0.000 . 1 . . . . . 122 LYS N . 51814 1 31 . 1 . 1 12 12 ASN H H 1 8.422 0.000 . 1 . . . . . 123 ASN H . 51814 1 32 . 1 . 1 12 12 ASN C C 13 178.004 0.000 . 1 . . . . . 123 ASN C . 51814 1 33 . 1 . 1 12 12 ASN CA C 13 56.048 0.000 . 1 . . . . . 123 ASN CA . 51814 1 34 . 1 . 1 12 12 ASN CB C 13 37.688 0.000 . 1 . . . . . 123 ASN CB . 51814 1 35 . 1 . 1 12 12 ASN N N 15 118.913 0.000 . 1 . . . . . 123 ASN N . 51814 1 36 . 1 . 1 13 13 PHE H H 1 8.356 0.000 . 1 . . . . . 124 PHE H . 51814 1 37 . 1 . 1 13 13 PHE C C 13 177.330 0.000 . 1 . . . . . 124 PHE C . 51814 1 38 . 1 . 1 13 13 PHE CA C 13 61.860 0.000 . 1 . . . . . 124 PHE CA . 51814 1 39 . 1 . 1 13 13 PHE CB C 13 39.350 0.000 . 1 . . . . . 124 PHE CB . 51814 1 40 . 1 . 1 13 13 PHE N N 15 125.309 0.000 . 1 . . . . . 124 PHE N . 51814 1 41 . 1 . 1 14 14 GLN H H 1 8.551 0.000 . 1 . . . . . 125 GLN H . 51814 1 42 . 1 . 1 14 14 GLN C C 13 178.004 0.000 . 1 . . . . . 125 GLN C . 51814 1 43 . 1 . 1 14 14 GLN CA C 13 59.776 0.000 . 1 . . . . . 125 GLN CA . 51814 1 44 . 1 . 1 14 14 GLN CB C 13 27.746 0.000 . 1 . . . . . 125 GLN CB . 51814 1 45 . 1 . 1 14 14 GLN N N 15 116.149 0.000 . 1 . . . . . 125 GLN N . 51814 1 46 . 1 . 1 15 15 SER H H 1 7.897 0.000 . 1 . . . . . 126 SER H . 51814 1 47 . 1 . 1 15 15 SER C C 13 176.417 0.000 . 1 . . . . . 126 SER C . 51814 1 48 . 1 . 1 15 15 SER CA C 13 61.595 0.000 . 1 . . . . . 126 SER CA . 51814 1 49 . 1 . 1 15 15 SER CB C 13 62.929 0.000 . 1 . . . . . 126 SER CB . 51814 1 50 . 1 . 1 15 15 SER N N 15 113.174 0.000 . 1 . . . . . 126 SER N . 51814 1 51 . 1 . 1 16 16 ALA H H 1 7.464 0.000 . 1 . . . . . 127 ALA H . 51814 1 52 . 1 . 1 16 16 ALA C C 13 181.331 0.000 . 1 . . . . . 127 ALA C . 51814 1 53 . 1 . 1 16 16 ALA CA C 13 55.439 0.000 . 1 . . . . . 127 ALA CA . 51814 1 54 . 1 . 1 16 16 ALA CB C 13 17.803 0.000 . 1 . . . . . 127 ALA CB . 51814 1 55 . 1 . 1 16 16 ALA N N 15 123.877 0.000 . 1 . . . . . 127 ALA N . 51814 1 56 . 1 . 1 17 17 ILE H H 1 7.977 0.000 . 1 . . . . . 128 ILE H . 51814 1 57 . 1 . 1 17 17 ILE C C 13 178.954 0.000 . 1 . . . . . 128 ILE C . 51814 1 58 . 1 . 1 17 17 ILE CA C 13 65.162 0.000 . 1 . . . . . 128 ILE CA . 51814 1 59 . 1 . 1 17 17 ILE CB C 13 37.764 0.000 . 1 . . . . . 128 ILE CB . 51814 1 60 . 1 . 1 17 17 ILE N N 15 113.435 0.000 . 1 . . . . . 128 ILE N . 51814 1 61 . 1 . 1 18 18 GLN H H 1 8.420 0.000 . 1 . . . . . 129 GLN H . 51814 1 62 . 1 . 1 18 18 GLN C C 13 177.961 0.000 . 1 . . . . . 129 GLN C . 51814 1 63 . 1 . 1 18 18 GLN CA C 13 59.945 0.000 . 1 . . . . . 129 GLN CA . 51814 1 64 . 1 . 1 18 18 GLN CB C 13 27.138 0.000 . 1 . . . . . 129 GLN CB . 51814 1 65 . 1 . 1 18 18 GLN N N 15 121.574 0.000 . 1 . . . . . 129 GLN N . 51814 1 66 . 1 . 1 19 19 GLU H H 1 7.765 0.000 . 1 . . . . . 130 GLU H . 51814 1 67 . 1 . 1 19 19 GLU C C 13 178.287 0.000 . 1 . . . . . 130 GLU C . 51814 1 68 . 1 . 1 19 19 GLU CA C 13 60.123 0.000 . 1 . . . . . 130 GLU CA . 51814 1 69 . 1 . 1 19 19 GLU CB C 13 29.036 0.000 . 1 . . . . . 130 GLU CB . 51814 1 70 . 1 . 1 19 19 GLU N N 15 117.968 0.000 . 1 . . . . . 130 GLU N . 51814 1 71 . 1 . 1 20 20 GLU H H 1 7.733 0.000 . 1 . . . . . 131 GLU H . 51814 1 72 . 1 . 1 20 20 GLU C C 13 180.113 0.000 . 1 . . . . . 131 GLU C . 51814 1 73 . 1 . 1 20 20 GLU CB C 13 30.379 0.000 . 1 . . . . . 131 GLU CB . 51814 1 74 . 1 . 1 20 20 GLU N N 15 118.498 0.000 . 1 . . . . . 131 GLU N . 51814 1 75 . 1 . 1 21 21 ILE H H 1 8.587 0.000 . 1 . . . . . 132 ILE H . 51814 1 76 . 1 . 1 21 21 ILE C C 13 176.778 0.000 . 1 . . . . . 132 ILE C . 51814 1 77 . 1 . 1 21 21 ILE CA C 13 65.997 0.000 . 1 . . . . . 132 ILE CA . 51814 1 78 . 1 . 1 21 21 ILE CB C 13 38.826 0.000 . 1 . . . . . 132 ILE CB . 51814 1 79 . 1 . 1 21 21 ILE N N 15 119.254 0.000 . 1 . . . . . 132 ILE N . 51814 1 80 . 1 . 1 22 22 TYR H H 1 8.536 0.000 . 1 . . . . . 133 TYR H . 51814 1 81 . 1 . 1 22 22 TYR C C 13 175.765 0.000 . 1 . . . . . 133 TYR C . 51814 1 82 . 1 . 1 22 22 TYR CA C 13 62.365 0.000 . 1 . . . . . 133 TYR CA . 51814 1 83 . 1 . 1 22 22 TYR CB C 13 39.071 0.000 . 1 . . . . . 133 TYR CB . 51814 1 84 . 1 . 1 22 22 TYR N N 15 118.950 0.000 . 1 . . . . . 133 TYR N . 51814 1 85 . 1 . 1 23 23 ASP H H 1 8.645 0.000 . 1 . . . . . 134 ASP H . 51814 1 86 . 1 . 1 23 23 ASP C C 13 178.139 0.000 . 1 . . . . . 134 ASP C . 51814 1 87 . 1 . 1 23 23 ASP CA C 13 57.487 0.000 . 1 . . . . . 134 ASP CA . 51814 1 88 . 1 . 1 23 23 ASP CB C 13 41.602 0.000 . 1 . . . . . 134 ASP CB . 51814 1 89 . 1 . 1 23 23 ASP N N 15 117.092 0.000 . 1 . . . . . 134 ASP N . 51814 1 90 . 1 . 1 24 24 TYR H H 1 7.772 0.000 . 1 . . . . . 135 TYR H . 51814 1 91 . 1 . 1 24 24 TYR C C 13 178.809 0.000 . 1 . . . . . 135 TYR C . 51814 1 92 . 1 . 1 24 24 TYR CA C 13 63.522 0.000 . 1 . . . . . 135 TYR CA . 51814 1 93 . 1 . 1 24 24 TYR CB C 13 39.885 0.000 . 1 . . . . . 135 TYR CB . 51814 1 94 . 1 . 1 24 24 TYR N N 15 118.869 0.000 . 1 . . . . . 135 TYR N . 51814 1 95 . 1 . 1 25 25 LEU H H 1 8.207 0.000 . 1 . . . . . 136 LEU H . 51814 1 96 . 1 . 1 25 25 LEU C C 13 178.581 0.000 . 1 . . . . . 136 LEU C . 51814 1 97 . 1 . 1 25 25 LEU CA C 13 58.423 0.000 . 1 . . . . . 136 LEU CA . 51814 1 98 . 1 . 1 25 25 LEU CB C 13 40.488 0.000 . 1 . . . . . 136 LEU CB . 51814 1 99 . 1 . 1 25 25 LEU N N 15 118.912 0.000 . 1 . . . . . 136 LEU N . 51814 1 100 . 1 . 1 26 26 LYS H H 1 8.665 0.000 . 1 . . . . . 137 LYS H . 51814 1 101 . 1 . 1 26 26 LYS C C 13 181.331 0.000 . 1 . . . . . 137 LYS C . 51814 1 102 . 1 . 1 26 26 LYS CA C 13 57.942 0.000 . 1 . . . . . 137 LYS CA . 51814 1 103 . 1 . 1 26 26 LYS CB C 13 31.540 0.000 . 1 . . . . . 137 LYS CB . 51814 1 104 . 1 . 1 26 26 LYS N N 15 118.678 0.000 . 1 . . . . . 137 LYS N . 51814 1 105 . 1 . 1 27 27 LYS H H 1 8.430 0.000 . 1 . . . . . 138 LYS H . 51814 1 106 . 1 . 1 27 27 LYS C C 13 177.570 0.000 . 1 . . . . . 138 LYS C . 51814 1 107 . 1 . 1 27 27 LYS CA C 13 59.014 0.000 . 1 . . . . . 138 LYS CA . 51814 1 108 . 1 . 1 27 27 LYS CB C 13 32.013 0.000 . 1 . . . . . 138 LYS CB . 51814 1 109 . 1 . 1 27 27 LYS N N 15 119.863 0.000 . 1 . . . . . 138 LYS N . 51814 1 110 . 1 . 1 28 28 ASN H H 1 7.080 0.000 . 1 . . . . . 139 ASN H . 51814 1 111 . 1 . 1 28 28 ASN C C 13 172.808 0.000 . 1 . . . . . 139 ASN C . 51814 1 112 . 1 . 1 28 28 ASN CA C 13 53.621 0.000 . 1 . . . . . 139 ASN CA . 51814 1 113 . 1 . 1 28 28 ASN CB C 13 39.012 0.000 . 1 . . . . . 139 ASN CB . 51814 1 114 . 1 . 1 28 28 ASN N N 15 112.714 0.000 . 1 . . . . . 139 ASN N . 51814 1 115 . 1 . 1 29 29 LYS H H 1 7.477 0.000 . 1 . . . . . 140 LYS H . 51814 1 116 . 1 . 1 29 29 LYS C C 13 175.526 0.000 . 1 . . . . . 140 LYS C . 51814 1 117 . 1 . 1 29 29 LYS CA C 13 57.420 0.000 . 1 . . . . . 140 LYS CA . 51814 1 118 . 1 . 1 29 29 LYS CB C 13 28.277 0.000 . 1 . . . . . 140 LYS CB . 51814 1 119 . 1 . 1 29 29 LYS N N 15 109.492 0.000 . 1 . . . . . 140 LYS N . 51814 1 120 . 1 . 1 30 30 PHE H H 1 8.481 0.000 . 1 . . . . . 141 PHE H . 51814 1 121 . 1 . 1 30 30 PHE C C 13 176.678 0.000 . 1 . . . . . 141 PHE C . 51814 1 122 . 1 . 1 30 30 PHE CA C 13 61.304 0.000 . 1 . . . . . 141 PHE CA . 51814 1 123 . 1 . 1 30 30 PHE CB C 13 40.274 0.000 . 1 . . . . . 141 PHE CB . 51814 1 124 . 1 . 1 30 30 PHE N N 15 119.787 0.000 . 1 . . . . . 141 PHE N . 51814 1 125 . 1 . 1 31 31 ASP H H 1 9.197 0.000 . 1 . . . . . 142 ASP H . 51814 1 126 . 1 . 1 31 31 ASP C C 13 178.478 0.000 . 1 . . . . . 142 ASP C . 51814 1 127 . 1 . 1 31 31 ASP CA C 13 54.652 0.000 . 1 . . . . . 142 ASP CA . 51814 1 128 . 1 . 1 31 31 ASP CB C 13 38.343 0.000 . 1 . . . . . 142 ASP CB . 51814 1 129 . 1 . 1 31 31 ASP N N 15 115.923 0.000 . 1 . . . . . 142 ASP N . 51814 1 130 . 1 . 1 32 32 ILE H H 1 6.938 0.000 . 1 . . . . . 143 ILE H . 51814 1 131 . 1 . 1 32 32 ILE C C 13 178.570 0.000 . 1 . . . . . 143 ILE C . 51814 1 132 . 1 . 1 32 32 ILE CA C 13 62.156 0.000 . 1 . . . . . 143 ILE CA . 51814 1 133 . 1 . 1 32 32 ILE CB C 13 37.926 0.000 . 1 . . . . . 143 ILE CB . 51814 1 134 . 1 . 1 32 32 ILE N N 15 121.105 0.000 . 1 . . . . . 143 ILE N . 51814 1 135 . 1 . 1 33 33 GLU H H 1 8.210 0.000 . 1 . . . . . 144 GLU H . 51814 1 136 . 1 . 1 33 33 GLU C C 13 178.868 0.000 . 1 . . . . . 144 GLU C . 51814 1 137 . 1 . 1 33 33 GLU CA C 13 59.561 0.000 . 1 . . . . . 144 GLU CA . 51814 1 138 . 1 . 1 33 33 GLU CB C 13 30.205 0.000 . 1 . . . . . 144 GLU CB . 51814 1 139 . 1 . 1 33 33 GLU N N 15 117.728 0.000 . 1 . . . . . 144 GLU N . 51814 1 140 . 1 . 1 34 34 THR H H 1 7.469 0.000 . 1 . . . . . 145 THR H . 51814 1 141 . 1 . 1 34 34 THR C C 13 175.917 0.000 . 1 . . . . . 145 THR C . 51814 1 142 . 1 . 1 34 34 THR CA C 13 62.356 0.000 . 1 . . . . . 145 THR CA . 51814 1 143 . 1 . 1 34 34 THR CB C 13 70.930 0.000 . 1 . . . . . 145 THR CB . 51814 1 144 . 1 . 1 34 34 THR N N 15 105.120 0.000 . 1 . . . . . 145 THR N . 51814 1 145 . 1 . 1 35 35 ASN H H 1 7.248 0.000 . 1 . . . . . 146 ASN H . 51814 1 146 . 1 . 1 35 35 ASN C C 13 172.786 0.000 . 1 . . . . . 146 ASN C . 51814 1 147 . 1 . 1 35 35 ASN CA C 13 54.741 0.000 . 1 . . . . . 146 ASN CA . 51814 1 148 . 1 . 1 35 35 ASN CB C 13 37.991 0.000 . 1 . . . . . 146 ASN CB . 51814 1 149 . 1 . 1 35 35 ASN N N 15 116.986 0.000 . 1 . . . . . 146 ASN N . 51814 1 150 . 1 . 1 36 36 HIS H H 1 7.607 0.000 . 1 . . . . . 147 HIS H . 51814 1 151 . 1 . 1 36 36 HIS C C 13 171.504 0.000 . 1 . . . . . 147 HIS C . 51814 1 152 . 1 . 1 36 36 HIS CA C 13 53.477 0.000 . 1 . . . . . 147 HIS CA . 51814 1 153 . 1 . 1 36 36 HIS CB C 13 30.402 0.000 . 1 . . . . . 147 HIS CB . 51814 1 154 . 1 . 1 36 36 HIS N N 15 121.322 0.000 . 1 . . . . . 147 HIS N . 51814 1 155 . 1 . 1 38 38 ILE H H 1 8.850 0.000 . 1 . . . . . 149 ILE H . 51814 1 156 . 1 . 1 38 38 ILE C C 13 171.655 0.000 . 1 . . . . . 149 ILE C . 51814 1 157 . 1 . 1 38 38 ILE CA C 13 57.235 0.000 . 1 . . . . . 149 ILE CA . 51814 1 158 . 1 . 1 38 38 ILE CB C 13 42.318 0.000 . 1 . . . . . 149 ILE CB . 51814 1 159 . 1 . 1 38 38 ILE N N 15 116.939 0.000 . 1 . . . . . 149 ILE N . 51814 1 160 . 1 . 1 39 39 SER H H 1 6.963 0.000 . 1 . . . . . 150 SER H . 51814 1 161 . 1 . 1 39 39 SER C C 13 174.053 0.000 . 1 . . . . . 150 SER C . 51814 1 162 . 1 . 1 39 39 SER CA C 13 56.813 0.000 . 1 . . . . . 150 SER CA . 51814 1 163 . 1 . 1 39 39 SER CB C 13 65.238 0.000 . 1 . . . . . 150 SER CB . 51814 1 164 . 1 . 1 39 39 SER N N 15 115.446 0.000 . 1 . . . . . 150 SER N . 51814 1 165 . 1 . 1 40 40 ILE H H 1 8.501 0.000 . 1 . . . . . 151 ILE H . 51814 1 166 . 1 . 1 40 40 ILE C C 13 177.483 0.000 . 1 . . . . . 151 ILE C . 51814 1 167 . 1 . 1 40 40 ILE CA C 13 64.094 0.000 . 1 . . . . . 151 ILE CA . 51814 1 168 . 1 . 1 40 40 ILE CB C 13 36.545 0.000 . 1 . . . . . 151 ILE CB . 51814 1 169 . 1 . 1 40 40 ILE N N 15 122.138 0.000 . 1 . . . . . 151 ILE N . 51814 1 170 . 1 . 1 41 41 LYS H H 1 7.846 0.000 . 1 . . . . . 152 LYS H . 51814 1 171 . 1 . 1 41 41 LYS C C 13 179.005 0.000 . 1 . . . . . 152 LYS C . 51814 1 172 . 1 . 1 41 41 LYS CA C 13 59.945 0.000 . 1 . . . . . 152 LYS CA . 51814 1 173 . 1 . 1 41 41 LYS CB C 13 31.996 0.000 . 1 . . . . . 152 LYS CB . 51814 1 174 . 1 . 1 41 41 LYS N N 15 118.849 0.000 . 1 . . . . . 152 LYS N . 51814 1 175 . 1 . 1 42 42 PHE H H 1 8.066 0.000 . 1 . . . . . 153 PHE H . 51814 1 176 . 1 . 1 42 42 PHE C C 13 175.330 0.000 . 1 . . . . . 153 PHE C . 51814 1 177 . 1 . 1 42 42 PHE CA C 13 61.581 0.000 . 1 . . . . . 153 PHE CA . 51814 1 178 . 1 . 1 42 42 PHE CB C 13 39.433 0.000 . 1 . . . . . 153 PHE CB . 51814 1 179 . 1 . 1 42 42 PHE N N 15 120.156 0.000 . 1 . . . . . 153 PHE N . 51814 1 180 . 1 . 1 43 43 LEU H H 1 7.216 0.000 . 1 . . . . . 154 LEU H . 51814 1 181 . 1 . 1 43 43 LEU C C 13 176.830 0.000 . 1 . . . . . 154 LEU C . 51814 1 182 . 1 . 1 43 43 LEU CA C 13 55.930 0.000 . 1 . . . . . 154 LEU CA . 51814 1 183 . 1 . 1 43 43 LEU CB C 13 42.318 0.000 . 1 . . . . . 154 LEU CB . 51814 1 184 . 1 . 1 43 43 LEU N N 15 113.536 0.000 . 1 . . . . . 154 LEU N . 51814 1 185 . 1 . 1 44 44 LYS H H 1 7.543 0.000 . 1 . . . . . 155 LYS H . 51814 1 186 . 1 . 1 44 44 LYS C C 13 177.200 0.000 . 1 . . . . . 155 LYS C . 51814 1 187 . 1 . 1 44 44 LYS CA C 13 57.963 0.000 . 1 . . . . . 155 LYS CA . 51814 1 188 . 1 . 1 44 44 LYS CB C 13 33.514 0.000 . 1 . . . . . 155 LYS CB . 51814 1 189 . 1 . 1 44 44 LYS N N 15 117.350 0.000 . 1 . . . . . 155 LYS N . 51814 1 190 . 1 . 1 45 45 GLN H H 1 7.110 0.000 . 1 . . . . . 156 GLN H . 51814 1 191 . 1 . 1 45 45 GLN C C 13 170.634 0.000 . 1 . . . . . 156 GLN C . 51814 1 192 . 1 . 1 45 45 GLN CA C 13 52.867 0.000 . 1 . . . . . 156 GLN CA . 51814 1 193 . 1 . 1 45 45 GLN CB C 13 29.263 0.000 . 1 . . . . . 156 GLN CB . 51814 1 194 . 1 . 1 45 45 GLN N N 15 117.090 0.000 . 1 . . . . . 156 GLN N . 51814 1 195 . 1 . 1 47 47 THR H H 1 6.190 0.000 . 1 . . . . . 158 THR H . 51814 1 196 . 1 . 1 47 47 THR CA C 13 58.627 0.000 . 1 . . . . . 158 THR CA . 51814 1 197 . 1 . 1 47 47 THR CB C 13 70.757 0.000 . 1 . . . . . 158 THR CB . 51814 1 198 . 1 . 1 47 47 THR N N 15 108.535 0.000 . 1 . . . . . 158 THR N . 51814 1 199 . 1 . 1 48 48 GLN H H 1 8.739 0.000 . 1 . . . . . 159 GLN H . 51814 1 200 . 1 . 1 48 48 GLN C C 13 178.026 0.000 . 1 . . . . . 159 GLN C . 51814 1 201 . 1 . 1 48 48 GLN CA C 13 59.039 0.000 . 1 . . . . . 159 GLN CA . 51814 1 202 . 1 . 1 48 48 GLN CB C 13 27.670 0.000 . 1 . . . . . 159 GLN CB . 51814 1 203 . 1 . 1 48 48 GLN N N 15 125.060 0.000 . 1 . . . . . 159 GLN N . 51814 1 204 . 1 . 1 49 49 LYS H H 1 8.519 0.000 . 1 . . . . . 160 LYS H . 51814 1 205 . 1 . 1 49 49 LYS C C 13 179.222 0.000 . 1 . . . . . 160 LYS C . 51814 1 206 . 1 . 1 49 49 LYS CA C 13 59.535 0.000 . 1 . . . . . 160 LYS CA . 51814 1 207 . 1 . 1 49 49 LYS CB C 13 32.754 0.000 . 1 . . . . . 160 LYS CB . 51814 1 208 . 1 . 1 49 49 LYS N N 15 116.340 0.000 . 1 . . . . . 160 LYS N . 51814 1 209 . 1 . 1 50 50 GLY H H 1 8.449 0.000 . 1 . . . . . 161 GLY H . 51814 1 210 . 1 . 1 50 50 GLY C C 13 175.180 0.000 . 1 . . . . . 161 GLY C . 51814 1 211 . 1 . 1 50 50 GLY CA C 13 47.170 0.000 . 1 . . . . . 161 GLY CA . 51814 1 212 . 1 . 1 50 50 GLY N N 15 106.413 0.000 . 1 . . . . . 161 GLY N . 51814 1 213 . 1 . 1 51 51 PHE H H 1 8.189 0.000 . 1 . . . . . 162 PHE H . 51814 1 214 . 1 . 1 51 51 PHE C C 13 175.656 0.000 . 1 . . . . . 162 PHE C . 51814 1 215 . 1 . 1 51 51 PHE CA C 13 62.020 0.000 . 1 . . . . . 162 PHE CA . 51814 1 216 . 1 . 1 51 51 PHE CB C 13 38.978 0.000 . 1 . . . . . 162 PHE CB . 51814 1 217 . 1 . 1 51 51 PHE N N 15 121.032 0.000 . 1 . . . . . 162 PHE N . 51814 1 218 . 1 . 1 52 52 ILE H H 1 7.853 0.000 . 1 . . . . . 163 ILE H . 51814 1 219 . 1 . 1 52 52 ILE C C 13 177.445 0.000 . 1 . . . . . 163 ILE C . 51814 1 220 . 1 . 1 52 52 ILE CA C 13 64.721 0.000 . 1 . . . . . 163 ILE CA . 51814 1 221 . 1 . 1 52 52 ILE CB C 13 36.697 0.000 . 1 . . . . . 163 ILE CB . 51814 1 222 . 1 . 1 52 52 ILE N N 15 118.571 0.000 . 1 . . . . . 163 ILE N . 51814 1 223 . 1 . 1 53 53 ILE H H 1 7.795 0.000 . 1 . . . . . 164 ILE H . 51814 1 224 . 1 . 1 53 53 ILE C C 13 179.217 0.000 . 1 . . . . . 164 ILE C . 51814 1 225 . 1 . 1 53 53 ILE CA C 13 65.661 0.000 . 1 . . . . . 164 ILE CA . 51814 1 226 . 1 . 1 53 53 ILE CB C 13 38.067 0.000 . 1 . . . . . 164 ILE CB . 51814 1 227 . 1 . 1 53 53 ILE N N 15 119.203 0.000 . 1 . . . . . 164 ILE N . 51814 1 228 . 1 . 1 54 54 ILE H H 1 8.140 0.000 . 1 . . . . . 165 ILE H . 51814 1 229 . 1 . 1 54 54 ILE C C 13 177.065 0.000 . 1 . . . . . 165 ILE C . 51814 1 230 . 1 . 1 54 54 ILE CA C 13 66.355 0.000 . 1 . . . . . 165 ILE CA . 51814 1 231 . 1 . 1 54 54 ILE CB C 13 38.592 0.000 . 1 . . . . . 165 ILE CB . 51814 1 232 . 1 . 1 54 54 ILE N N 15 120.521 0.000 . 1 . . . . . 165 ILE N . 51814 1 233 . 1 . 1 55 55 PHE H H 1 8.643 0.000 . 1 . . . . . 166 PHE H . 51814 1 234 . 1 . 1 55 55 PHE C C 13 177.007 0.000 . 1 . . . . . 166 PHE C . 51814 1 235 . 1 . 1 55 55 PHE CA C 13 63.448 0.000 . 1 . . . . . 166 PHE CA . 51814 1 236 . 1 . 1 55 55 PHE CB C 13 39.200 0.000 . 1 . . . . . 166 PHE CB . 51814 1 237 . 1 . 1 55 55 PHE N N 15 119.584 0.000 . 1 . . . . . 166 PHE N . 51814 1 238 . 1 . 1 56 56 LYS H H 1 8.841 0.000 . 1 . . . . . 167 LYS H . 51814 1 239 . 1 . 1 56 56 LYS C C 13 177.417 0.000 . 1 . . . . . 167 LYS C . 51814 1 240 . 1 . 1 56 56 LYS CA C 13 60.922 0.000 . 1 . . . . . 167 LYS CA . 51814 1 241 . 1 . 1 56 56 LYS CB C 13 32.769 0.000 . 1 . . . . . 167 LYS CB . 51814 1 242 . 1 . 1 56 56 LYS N N 15 116.354 0.000 . 1 . . . . . 167 LYS N . 51814 1 243 . 1 . 1 57 57 TRP H H 1 8.062 0.000 . 1 . . . . . 168 TRP H . 51814 1 244 . 1 . 1 57 57 TRP CA C 13 62.795 0.000 . 1 . . . . . 168 TRP CA . 51814 1 245 . 1 . 1 57 57 TRP CB C 13 29.395 0.000 . 1 . . . . . 168 TRP CB . 51814 1 246 . 1 . 1 57 57 TRP N N 15 118.430 0.000 . 1 . . . . . 168 TRP N . 51814 1 247 . 1 . 1 58 58 LEU H H 1 8.469 0.000 . 1 . . . . . 169 LEU H . 51814 1 248 . 1 . 1 58 58 LEU C C 13 179.134 0.000 . 1 . . . . . 169 LEU C . 51814 1 249 . 1 . 1 58 58 LEU CA C 13 57.449 0.000 . 1 . . . . . 169 LEU CA . 51814 1 250 . 1 . 1 58 58 LEU CB C 13 43.532 0.000 . 1 . . . . . 169 LEU CB . 51814 1 251 . 1 . 1 58 58 LEU N N 15 116.142 0.000 . 1 . . . . . 169 LEU N . 51814 1 252 . 1 . 1 59 59 TYR H H 1 8.640 0.000 . 1 . . . . . 170 TYR H . 51814 1 253 . 1 . 1 59 59 TYR C C 13 177.352 0.000 . 1 . . . . . 170 TYR C . 51814 1 254 . 1 . 1 59 59 TYR CB C 13 38.354 0.000 . 1 . . . . . 170 TYR CB . 51814 1 255 . 1 . 1 59 59 TYR N N 15 118.875 0.000 . 1 . . . . . 170 TYR N . 51814 1 256 . 1 . 1 60 60 LEU H H 1 8.590 0.000 . 1 . . . . . 171 LEU H . 51814 1 257 . 1 . 1 60 60 LEU C C 13 178.852 0.000 . 1 . . . . . 171 LEU C . 51814 1 258 . 1 . 1 60 60 LEU CA C 13 56.691 0.000 . 1 . . . . . 171 LEU CA . 51814 1 259 . 1 . 1 60 60 LEU CB C 13 41.254 0.000 . 1 . . . . . 171 LEU CB . 51814 1 260 . 1 . 1 60 60 LEU N N 15 118.818 0.000 . 1 . . . . . 171 LEU N . 51814 1 261 . 1 . 1 61 61 ARG H H 1 6.450 0.000 . 1 . . . . . 172 ARG H . 51814 1 262 . 1 . 1 61 61 ARG C C 13 177.788 0.000 . 1 . . . . . 172 ARG C . 51814 1 263 . 1 . 1 61 61 ARG CA C 13 59.068 0.000 . 1 . . . . . 172 ARG CA . 51814 1 264 . 1 . 1 61 61 ARG CB C 13 30.829 0.000 . 1 . . . . . 172 ARG CB . 51814 1 265 . 1 . 1 61 61 ARG N N 15 116.415 0.000 . 1 . . . . . 172 ARG N . 51814 1 266 . 1 . 1 62 62 LEU H H 1 6.743 0.000 . 1 . . . . . 173 LEU H . 51814 1 267 . 1 . 1 62 62 LEU C C 13 177.688 0.000 . 1 . . . . . 173 LEU C . 51814 1 268 . 1 . 1 62 62 LEU CA C 13 55.739 0.000 . 1 . . . . . 173 LEU CA . 51814 1 269 . 1 . 1 62 62 LEU CB C 13 41.355 0.000 . 1 . . . . . 173 LEU CB . 51814 1 270 . 1 . 1 62 62 LEU N N 15 116.623 0.000 . 1 . . . . . 173 LEU N . 51814 1 271 . 1 . 1 63 63 ASP H H 1 7.426 0.000 . 1 . . . . . 174 ASP H . 51814 1 272 . 1 . 1 63 63 ASP C C 13 171.460 0.000 . 1 . . . . . 174 ASP C . 51814 1 273 . 1 . 1 63 63 ASP CA C 13 50.484 0.000 . 1 . . . . . 174 ASP CA . 51814 1 274 . 1 . 1 63 63 ASP CB C 13 40.268 0.000 . 1 . . . . . 174 ASP CB . 51814 1 275 . 1 . 1 63 63 ASP N N 15 117.713 0.000 . 1 . . . . . 174 ASP N . 51814 1 276 . 1 . 1 65 65 GLY H H 1 8.374 0.000 . 1 . . . . . 176 GLY H . 51814 1 277 . 1 . 1 65 65 GLY C C 13 174.237 0.000 . 1 . . . . . 176 GLY C . 51814 1 278 . 1 . 1 65 65 GLY CA C 13 44.805 0.000 . 1 . . . . . 176 GLY CA . 51814 1 279 . 1 . 1 65 65 GLY N N 15 107.486 0.000 . 1 . . . . . 176 GLY N . 51814 1 280 . 1 . 1 66 66 TYR H H 1 7.365 0.000 . 1 . . . . . 177 TYR H . 51814 1 281 . 1 . 1 66 66 TYR C C 13 175.330 0.000 . 1 . . . . . 177 TYR C . 51814 1 282 . 1 . 1 66 66 TYR CA C 13 60.532 0.000 . 1 . . . . . 177 TYR CA . 51814 1 283 . 1 . 1 66 66 TYR CB C 13 38.784 0.000 . 1 . . . . . 177 TYR CB . 51814 1 284 . 1 . 1 66 66 TYR N N 15 123.716 0.000 . 1 . . . . . 177 TYR N . 51814 1 285 . 1 . 1 67 67 GLY H H 1 7.429 0.000 . 1 . . . . . 178 GLY H . 51814 1 286 . 1 . 1 67 67 GLY C C 13 172.736 0.000 . 1 . . . . . 178 GLY C . 51814 1 287 . 1 . 1 67 67 GLY CA C 13 45.138 0.000 . 1 . . . . . 178 GLY CA . 51814 1 288 . 1 . 1 67 67 GLY N N 15 113.695 0.000 . 1 . . . . . 178 GLY N . 51814 1 289 . 1 . 1 68 68 PHE H H 1 8.028 0.000 . 1 . . . . . 179 PHE H . 51814 1 290 . 1 . 1 68 68 PHE C C 13 176.995 0.000 . 1 . . . . . 179 PHE C . 51814 1 291 . 1 . 1 68 68 PHE CA C 13 59.144 0.000 . 1 . . . . . 179 PHE CA . 51814 1 292 . 1 . 1 68 68 PHE CB C 13 39.349 0.000 . 1 . . . . . 179 PHE CB . 51814 1 293 . 1 . 1 68 68 PHE N N 15 122.740 0.000 . 1 . . . . . 179 PHE N . 51814 1 294 . 1 . 1 69 69 THR H H 1 9.222 0.000 . 1 . . . . . 180 THR H . 51814 1 295 . 1 . 1 69 69 THR C C 13 175.243 0.000 . 1 . . . . . 180 THR C . 51814 1 296 . 1 . 1 69 69 THR CA C 13 62.191 0.000 . 1 . . . . . 180 THR CA . 51814 1 297 . 1 . 1 69 69 THR CB C 13 70.680 0.000 . 1 . . . . . 180 THR CB . 51814 1 298 . 1 . 1 69 69 THR N N 15 114.995 0.000 . 1 . . . . . 180 THR N . 51814 1 299 . 1 . 1 70 70 LYS H H 1 8.647 0.000 . 1 . . . . . 181 LYS H . 51814 1 300 . 1 . 1 70 70 LYS C C 13 176.787 0.000 . 1 . . . . . 181 LYS C . 51814 1 301 . 1 . 1 70 70 LYS CA C 13 56.201 0.000 . 1 . . . . . 181 LYS CA . 51814 1 302 . 1 . 1 70 70 LYS CB C 13 33.010 0.000 . 1 . . . . . 181 LYS CB . 51814 1 303 . 1 . 1 70 70 LYS N N 15 120.550 0.000 . 1 . . . . . 181 LYS N . 51814 1 304 . 1 . 1 71 71 SER H H 1 8.241 0.000 . 1 . . . . . 182 SER H . 51814 1 305 . 1 . 1 71 71 SER C C 13 176.385 0.000 . 1 . . . . . 182 SER C . 51814 1 306 . 1 . 1 71 71 SER CA C 13 57.634 0.000 . 1 . . . . . 182 SER CA . 51814 1 307 . 1 . 1 71 71 SER CB C 13 62.683 0.000 . 1 . . . . . 182 SER CB . 51814 1 308 . 1 . 1 71 71 SER N N 15 117.034 0.000 . 1 . . . . . 182 SER N . 51814 1 309 . 1 . 1 72 72 ILE H H 1 8.325 0.000 . 1 . . . . . 183 ILE H . 51814 1 310 . 1 . 1 72 72 ILE C C 13 176.374 0.000 . 1 . . . . . 183 ILE C . 51814 1 311 . 1 . 1 72 72 ILE CA C 13 62.287 0.000 . 1 . . . . . 183 ILE CA . 51814 1 312 . 1 . 1 72 72 ILE CB C 13 38.143 0.000 . 1 . . . . . 183 ILE CB . 51814 1 313 . 1 . 1 72 72 ILE N N 15 124.217 0.000 . 1 . . . . . 183 ILE N . 51814 1 314 . 1 . 1 73 73 GLU H H 1 9.353 0.000 . 1 . . . . . 184 GLU H . 51814 1 315 . 1 . 1 73 73 GLU C C 13 177.852 0.000 . 1 . . . . . 184 GLU C . 51814 1 316 . 1 . 1 73 73 GLU CA C 13 60.608 0.000 . 1 . . . . . 184 GLU CA . 51814 1 317 . 1 . 1 73 73 GLU CB C 13 28.049 0.000 . 1 . . . . . 184 GLU CB . 51814 1 318 . 1 . 1 73 73 GLU N N 15 121.916 0.000 . 1 . . . . . 184 GLU N . 51814 1 319 . 1 . 1 74 74 ASN H H 1 7.548 0.000 . 1 . . . . . 185 ASN H . 51814 1 320 . 1 . 1 74 74 ASN C C 13 177.896 0.000 . 1 . . . . . 185 ASN C . 51814 1 321 . 1 . 1 74 74 ASN CA C 13 55.389 0.000 . 1 . . . . . 185 ASN CA . 51814 1 322 . 1 . 1 74 74 ASN CB C 13 38.385 0.000 . 1 . . . . . 185 ASN CB . 51814 1 323 . 1 . 1 74 74 ASN N N 15 116.045 0.000 . 1 . . . . . 185 ASN N . 51814 1 324 . 1 . 1 75 75 GLU H H 1 8.270 0.000 . 1 . . . . . 186 GLU H . 51814 1 325 . 1 . 1 75 75 GLU C C 13 177.839 0.000 . 1 . . . . . 186 GLU C . 51814 1 326 . 1 . 1 75 75 GLU CA C 13 58.692 0.000 . 1 . . . . . 186 GLU CA . 51814 1 327 . 1 . 1 75 75 GLU CB C 13 30.160 0.000 . 1 . . . . . 186 GLU CB . 51814 1 328 . 1 . 1 75 75 GLU N N 15 119.806 0.000 . 1 . . . . . 186 GLU N . 51814 1 329 . 1 . 1 76 76 ILE H H 1 8.288 0.000 . 1 . . . . . 187 ILE H . 51814 1 330 . 1 . 1 76 76 ILE C C 13 176.555 0.000 . 1 . . . . . 187 ILE C . 51814 1 331 . 1 . 1 76 76 ILE CA C 13 66.353 0.000 . 1 . . . . . 187 ILE CA . 51814 1 332 . 1 . 1 76 76 ILE CB C 13 37.006 0.000 . 1 . . . . . 187 ILE CB . 51814 1 333 . 1 . 1 76 76 ILE N N 15 117.714 0.000 . 1 . . . . . 187 ILE N . 51814 1 334 . 1 . 1 77 77 TYR H H 1 7.720 0.000 . 1 . . . . . 188 TYR H . 51814 1 335 . 1 . 1 77 77 TYR C C 13 176.287 0.000 . 1 . . . . . 188 TYR C . 51814 1 336 . 1 . 1 77 77 TYR CA C 13 63.478 0.000 . 1 . . . . . 188 TYR CA . 51814 1 337 . 1 . 1 77 77 TYR CB C 13 38.826 0.000 . 1 . . . . . 188 TYR CB . 51814 1 338 . 1 . 1 77 77 TYR N N 15 117.937 0.000 . 1 . . . . . 188 TYR N . 51814 1 339 . 1 . 1 78 78 GLN H H 1 8.014 0.000 . 1 . . . . . 189 GLN H . 51814 1 340 . 1 . 1 78 78 GLN C C 13 178.613 0.000 . 1 . . . . . 189 GLN C . 51814 1 341 . 1 . 1 78 78 GLN CA C 13 58.586 0.000 . 1 . . . . . 189 GLN CA . 51814 1 342 . 1 . 1 78 78 GLN CB C 13 28.366 0.000 . 1 . . . . . 189 GLN CB . 51814 1 343 . 1 . 1 78 78 GLN N N 15 116.171 0.000 . 1 . . . . . 189 GLN N . 51814 1 344 . 1 . 1 79 79 ILE H H 1 8.614 0.000 . 1 . . . . . 190 ILE H . 51814 1 345 . 1 . 1 79 79 ILE C C 13 178.110 0.000 . 1 . . . . . 190 ILE C . 51814 1 346 . 1 . 1 79 79 ILE CA C 13 66.055 0.000 . 1 . . . . . 190 ILE CA . 51814 1 347 . 1 . 1 79 79 ILE CB C 13 37.536 0.000 . 1 . . . . . 190 ILE CB . 51814 1 348 . 1 . 1 79 79 ILE N N 15 121.587 0.000 . 1 . . . . . 190 ILE N . 51814 1 349 . 1 . 1 80 80 LEU H H 1 8.072 0.000 . 1 . . . . . 191 LEU H . 51814 1 350 . 1 . 1 80 80 LEU C C 13 179.180 0.000 . 1 . . . . . 191 LEU C . 51814 1 351 . 1 . 1 80 80 LEU CA C 13 58.199 0.000 . 1 . . . . . 191 LEU CA . 51814 1 352 . 1 . 1 80 80 LEU CB C 13 41.938 0.000 . 1 . . . . . 191 LEU CB . 51814 1 353 . 1 . 1 80 80 LEU N N 15 118.489 0.000 . 1 . . . . . 191 LEU N . 51814 1 354 . 1 . 1 81 81 LYS H H 1 8.009 0.000 . 1 . . . . . 192 LYS H . 51814 1 355 . 1 . 1 81 81 LYS C C 13 180.918 0.000 . 1 . . . . . 192 LYS C . 51814 1 356 . 1 . 1 81 81 LYS CA C 13 59.713 0.000 . 1 . . . . . 192 LYS CA . 51814 1 357 . 1 . 1 81 81 LYS CB C 13 32.068 0.000 . 1 . . . . . 192 LYS CB . 51814 1 358 . 1 . 1 81 81 LYS N N 15 120.191 0.000 . 1 . . . . . 192 LYS N . 51814 1 359 . 1 . 1 82 82 ASN H H 1 8.726 0.000 . 1 . . . . . 193 ASN H . 51814 1 360 . 1 . 1 82 82 ASN C C 13 178.070 0.000 . 1 . . . . . 193 ASN C . 51814 1 361 . 1 . 1 82 82 ASN CA C 13 55.827 0.000 . 1 . . . . . 193 ASN CA . 51814 1 362 . 1 . 1 82 82 ASN CB C 13 37.612 0.000 . 1 . . . . . 193 ASN CB . 51814 1 363 . 1 . 1 82 82 ASN N N 15 122.569 0.000 . 1 . . . . . 193 ASN N . 51814 1 364 . 1 . 1 83 83 LEU H H 1 8.532 0.000 . 1 . . . . . 194 LEU H . 51814 1 365 . 1 . 1 83 83 LEU C C 13 175.482 0.000 . 1 . . . . . 194 LEU C . 51814 1 366 . 1 . 1 83 83 LEU CA C 13 55.197 0.000 . 1 . . . . . 194 LEU CA . 51814 1 367 . 1 . 1 83 83 LEU CB C 13 43.231 0.000 . 1 . . . . . 194 LEU CB . 51814 1 368 . 1 . 1 83 83 LEU N N 15 118.635 0.000 . 1 . . . . . 194 LEU N . 51814 1 369 . 1 . 1 84 84 ARG H H 1 7.778 0.000 . 1 . . . . . 195 ARG H . 51814 1 370 . 1 . 1 84 84 ARG C C 13 176.258 0.000 . 1 . . . . . 195 ARG C . 51814 1 371 . 1 . 1 84 84 ARG CA C 13 56.143 0.000 . 1 . . . . . 195 ARG CA . 51814 1 372 . 1 . 1 84 84 ARG CB C 13 26.089 0.000 . 1 . . . . . 195 ARG CB . 51814 1 373 . 1 . 1 84 84 ARG N N 15 114.037 0.000 . 1 . . . . . 195 ARG N . 51814 1 374 . 1 . 1 85 85 TYR H H 1 7.996 0.000 . 1 . . . . . 196 TYR H . 51814 1 375 . 1 . 1 85 85 TYR C C 13 177.304 0.000 . 1 . . . . . 196 TYR C . 51814 1 376 . 1 . 1 85 85 TYR CA C 13 54.122 0.000 . 1 . . . . . 196 TYR CA . 51814 1 377 . 1 . 1 85 85 TYR CB C 13 38.999 0.000 . 1 . . . . . 196 TYR CB . 51814 1 378 . 1 . 1 85 85 TYR N N 15 119.977 0.000 . 1 . . . . . 196 TYR N . 51814 1 379 . 1 . 1 88 88 LEU H H 1 6.665 0.000 . 1 . . . . . 199 LEU H . 51814 1 380 . 1 . 1 88 88 LEU C C 13 177.212 0.000 . 1 . . . . . 199 LEU C . 51814 1 381 . 1 . 1 88 88 LEU CA C 13 57.871 0.000 . 1 . . . . . 199 LEU CA . 51814 1 382 . 1 . 1 88 88 LEU CB C 13 42.706 0.000 . 1 . . . . . 199 LEU CB . 51814 1 383 . 1 . 1 88 88 LEU N N 15 123.958 0.000 . 1 . . . . . 199 LEU N . 51814 1 384 . 1 . 1 89 89 GLU H H 1 8.615 0.000 . 1 . . . . . 200 GLU H . 51814 1 385 . 1 . 1 89 89 GLU C C 13 176.983 0.000 . 1 . . . . . 200 GLU C . 51814 1 386 . 1 . 1 89 89 GLU CA C 13 58.592 0.000 . 1 . . . . . 200 GLU CA . 51814 1 387 . 1 . 1 89 89 GLU CB C 13 29.102 0.000 . 1 . . . . . 200 GLU CB . 51814 1 388 . 1 . 1 89 89 GLU N N 15 114.922 0.000 . 1 . . . . . 200 GLU N . 51814 1 389 . 1 . 1 90 90 SER H H 1 7.711 0.000 . 1 . . . . . 201 SER H . 51814 1 390 . 1 . 1 90 90 SER C C 13 173.223 0.000 . 1 . . . . . 201 SER C . 51814 1 391 . 1 . 1 90 90 SER CA C 13 59.283 0.000 . 1 . . . . . 201 SER CA . 51814 1 392 . 1 . 1 90 90 SER CB C 13 64.586 0.000 . 1 . . . . . 201 SER CB . 51814 1 393 . 1 . 1 90 90 SER N N 15 112.522 0.000 . 1 . . . . . 201 SER N . 51814 1 394 . 1 . 1 91 91 ILE H H 1 7.787 0.000 . 1 . . . . . 202 ILE H . 51814 1 395 . 1 . 1 91 91 ILE C C 13 174.026 0.000 . 1 . . . . . 202 ILE C . 51814 1 396 . 1 . 1 91 91 ILE CA C 13 59.498 0.000 . 1 . . . . . 202 ILE CA . 51814 1 397 . 1 . 1 91 91 ILE CB C 13 39.585 0.000 . 1 . . . . . 202 ILE CB . 51814 1 398 . 1 . 1 91 91 ILE N N 15 120.855 0.000 . 1 . . . . . 202 ILE N . 51814 1 399 . 1 . 1 92 92 ASN H H 1 7.900 0.000 . 1 . . . . . 203 ASN H . 51814 1 400 . 1 . 1 92 92 ASN C C 13 176.221 0.000 . 1 . . . . . 203 ASN C . 51814 1 401 . 1 . 1 92 92 ASN CA C 13 51.820 0.000 . 1 . . . . . 203 ASN CA . 51814 1 402 . 1 . 1 92 92 ASN CB C 13 39.923 0.000 . 1 . . . . . 203 ASN CB . 51814 1 403 . 1 . 1 92 92 ASN N N 15 121.779 0.000 . 1 . . . . . 203 ASN N . 51814 1 404 . 1 . 1 93 93 LYS H H 1 8.736 0.000 . 1 . . . . . 204 LYS H . 51814 1 405 . 1 . 1 93 93 LYS C C 13 178.028 0.000 . 1 . . . . . 204 LYS C . 51814 1 406 . 1 . 1 93 93 LYS CA C 13 60.228 0.000 . 1 . . . . . 204 LYS CA . 51814 1 407 . 1 . 1 93 93 LYS N N 15 124.604 0.000 . 1 . . . . . 204 LYS N . 51814 1 408 . 1 . 1 94 94 SER H H 1 8.227 0.000 . 1 . . . . . 205 SER H . 51814 1 409 . 1 . 1 94 94 SER C C 13 176.614 0.000 . 1 . . . . . 205 SER C . 51814 1 410 . 1 . 1 94 94 SER CA C 13 60.798 0.000 . 1 . . . . . 205 SER CA . 51814 1 411 . 1 . 1 94 94 SER CB C 13 62.657 0.000 . 1 . . . . . 205 SER CB . 51814 1 412 . 1 . 1 94 94 SER N N 15 113.287 0.000 . 1 . . . . . 205 SER N . 51814 1 413 . 1 . 1 95 95 GLN H H 1 7.960 0.000 . 1 . . . . . 206 GLN H . 51814 1 414 . 1 . 1 95 95 GLN C C 13 177.287 0.000 . 1 . . . . . 206 GLN C . 51814 1 415 . 1 . 1 95 95 GLN CA C 13 57.223 0.000 . 1 . . . . . 206 GLN CA . 51814 1 416 . 1 . 1 95 95 GLN CB C 13 28.521 0.000 . 1 . . . . . 206 GLN CB . 51814 1 417 . 1 . 1 95 95 GLN N N 15 120.000 0.000 . 1 . . . . . 206 GLN N . 51814 1 418 . 1 . 1 96 96 ILE H H 1 7.483 0.000 . 1 . . . . . 207 ILE H . 51814 1 419 . 1 . 1 96 96 ILE C C 13 174.417 0.000 . 1 . . . . . 207 ILE C . 51814 1 420 . 1 . 1 96 96 ILE CA C 13 63.492 0.000 . 1 . . . . . 207 ILE CA . 51814 1 421 . 1 . 1 96 96 ILE CB C 13 37.688 0.000 . 1 . . . . . 207 ILE CB . 51814 1 422 . 1 . 1 96 96 ILE N N 15 118.094 0.000 . 1 . . . . . 207 ILE N . 51814 1 423 . 1 . 1 97 97 SER H H 1 7.037 0.000 . 1 . . . . . 208 SER H . 51814 1 424 . 1 . 1 97 97 SER C C 13 173.253 0.000 . 1 . . . . . 208 SER C . 51814 1 425 . 1 . 1 97 97 SER CA C 13 59.158 0.000 . 1 . . . . . 208 SER CA . 51814 1 426 . 1 . 1 97 97 SER CB C 13 63.796 0.000 . 1 . . . . . 208 SER CB . 51814 1 427 . 1 . 1 97 97 SER N N 15 109.610 0.000 . 1 . . . . . 208 SER N . 51814 1 428 . 1 . 1 98 98 ALA H H 1 7.463 0.000 . 1 . . . . . 209 ALA H . 51814 1 429 . 1 . 1 98 98 ALA C C 13 176.178 0.000 . 1 . . . . . 209 ALA C . 51814 1 430 . 1 . 1 98 98 ALA CA C 13 51.121 0.000 . 1 . . . . . 209 ALA CA . 51814 1 431 . 1 . 1 98 98 ALA CB C 13 18.565 0.000 . 1 . . . . . 209 ALA CB . 51814 1 432 . 1 . 1 98 98 ALA N N 15 127.011 0.000 . 1 . . . . . 209 ALA N . 51814 1 433 . 1 . 1 99 99 VAL H H 1 8.084 0.000 . 1 . . . . . 210 VAL H . 51814 1 434 . 1 . 1 99 99 VAL C C 13 177.126 0.000 . 1 . . . . . 210 VAL C . 51814 1 435 . 1 . 1 99 99 VAL CA C 13 63.361 0.000 . 1 . . . . . 210 VAL CA . 51814 1 436 . 1 . 1 99 99 VAL CB C 13 31.768 0.000 . 1 . . . . . 210 VAL CB . 51814 1 437 . 1 . 1 99 99 VAL N N 15 118.006 0.000 . 1 . . . . . 210 VAL N . 51814 1 438 . 1 . 1 100 100 GLY H H 1 8.394 0.000 . 1 . . . . . 211 GLY H . 51814 1 439 . 1 . 1 100 100 GLY C C 13 174.504 0.000 . 1 . . . . . 211 GLY C . 51814 1 440 . 1 . 1 100 100 GLY CA C 13 44.877 0.000 . 1 . . . . . 211 GLY CA . 51814 1 441 . 1 . 1 100 100 GLY N N 15 106.257 0.000 . 1 . . . . . 211 GLY N . 51814 1 442 . 1 . 1 101 101 GLY H H 1 8.215 0.000 . 1 . . . . . 212 GLY H . 51814 1 443 . 1 . 1 101 101 GLY C C 13 176.874 0.000 . 1 . . . . . 212 GLY C . 51814 1 444 . 1 . 1 101 101 GLY CA C 13 46.023 0.000 . 1 . . . . . 212 GLY CA . 51814 1 445 . 1 . 1 101 101 GLY N N 15 108.819 0.000 . 1 . . . . . 212 GLY N . 51814 1 446 . 1 . 1 103 103 ASN H H 1 8.185 0.000 . 1 . . . . . 214 ASN H . 51814 1 447 . 1 . 1 103 103 ASN C C 13 177.135 0.000 . 1 . . . . . 214 ASN C . 51814 1 448 . 1 . 1 103 103 ASN CA C 13 53.530 0.000 . 1 . . . . . 214 ASN CA . 51814 1 449 . 1 . 1 103 103 ASN CB C 13 39.708 0.000 . 1 . . . . . 214 ASN CB . 51814 1 450 . 1 . 1 103 103 ASN N N 15 116.193 0.000 . 1 . . . . . 214 ASN N . 51814 1 451 . 1 . 1 104 104 TRP H H 1 8.011 0.000 . 1 . . . . . 215 TRP H . 51814 1 452 . 1 . 1 104 104 TRP C C 13 176.961 0.000 . 1 . . . . . 215 TRP C . 51814 1 453 . 1 . 1 104 104 TRP CA C 13 59.730 0.000 . 1 . . . . . 215 TRP CA . 51814 1 454 . 1 . 1 104 104 TRP CB C 13 30.933 0.000 . 1 . . . . . 215 TRP CB . 51814 1 455 . 1 . 1 104 104 TRP N N 15 123.019 0.000 . 1 . . . . . 215 TRP N . 51814 1 456 . 1 . 1 105 105 HIS H H 1 8.760 0.000 . 1 . . . . . 216 HIS H . 51814 1 457 . 1 . 1 105 105 HIS C C 13 177.157 0.000 . 1 . . . . . 216 HIS C . 51814 1 458 . 1 . 1 105 105 HIS CA C 13 59.802 0.000 . 1 . . . . . 216 HIS CA . 51814 1 459 . 1 . 1 105 105 HIS CB C 13 28.157 0.000 . 1 . . . . . 216 HIS CB . 51814 1 460 . 1 . 1 105 105 HIS N N 15 114.534 0.000 . 1 . . . . . 216 HIS N . 51814 1 461 . 1 . 1 106 106 LYS H H 1 6.527 0.000 . 1 . . . . . 217 LYS H . 51814 1 462 . 1 . 1 106 106 LYS C C 13 179.613 0.000 . 1 . . . . . 217 LYS C . 51814 1 463 . 1 . 1 106 106 LYS CA C 13 59.102 0.000 . 1 . . . . . 217 LYS CA . 51814 1 464 . 1 . 1 106 106 LYS CB C 13 32.190 0.000 . 1 . . . . . 217 LYS CB . 51814 1 465 . 1 . 1 106 106 LYS N N 15 118.284 0.000 . 1 . . . . . 217 LYS N . 51814 1 466 . 1 . 1 107 107 PHE H H 1 7.083 0.000 . 1 . . . . . 218 PHE H . 51814 1 467 . 1 . 1 107 107 PHE C C 13 177.393 0.000 . 1 . . . . . 218 PHE C . 51814 1 468 . 1 . 1 107 107 PHE CA C 13 62.579 0.000 . 1 . . . . . 218 PHE CA . 51814 1 469 . 1 . 1 107 107 PHE CB C 13 39.366 0.000 . 1 . . . . . 218 PHE CB . 51814 1 470 . 1 . 1 107 107 PHE N N 15 122.124 0.000 . 1 . . . . . 218 PHE N . 51814 1 471 . 1 . 1 108 108 LEU H H 1 8.433 0.000 . 1 . . . . . 219 LEU H . 51814 1 472 . 1 . 1 108 108 LEU C C 13 179.244 0.000 . 1 . . . . . 219 LEU C . 51814 1 473 . 1 . 1 108 108 LEU CA C 13 57.876 0.000 . 1 . . . . . 219 LEU CA . 51814 1 474 . 1 . 1 108 108 LEU CB C 13 40.496 0.000 . 1 . . . . . 219 LEU CB . 51814 1 475 . 1 . 1 108 108 LEU N N 15 123.298 0.000 . 1 . . . . . 219 LEU N . 51814 1 476 . 1 . 1 109 109 GLY H H 1 7.522 0.000 . 1 . . . . . 220 GLY H . 51814 1 477 . 1 . 1 109 109 GLY C C 13 176.765 0.000 . 1 . . . . . 220 GLY C . 51814 1 478 . 1 . 1 109 109 GLY CA C 13 47.457 0.000 . 1 . . . . . 220 GLY CA . 51814 1 479 . 1 . 1 109 109 GLY N N 15 103.116 0.000 . 1 . . . . . 220 GLY N . 51814 1 480 . 1 . 1 110 110 MET H H 1 7.698 0.000 . 1 . . . . . 221 MET H . 51814 1 481 . 1 . 1 110 110 MET C C 13 178.178 0.000 . 1 . . . . . 221 MET C . 51814 1 482 . 1 . 1 110 110 MET CA C 13 59.516 0.000 . 1 . . . . . 221 MET CA . 51814 1 483 . 1 . 1 110 110 MET CB C 13 31.546 0.000 . 1 . . . . . 221 MET CB . 51814 1 484 . 1 . 1 110 110 MET N N 15 126.179 0.000 . 1 . . . . . 221 MET N . 51814 1 485 . 1 . 1 111 111 LEU H H 1 8.719 0.000 . 1 . . . . . 222 LEU H . 51814 1 486 . 1 . 1 111 111 LEU CA C 13 57.952 0.000 . 1 . . . . . 222 LEU CA . 51814 1 487 . 1 . 1 111 111 LEU CB C 13 42.393 0.000 . 1 . . . . . 222 LEU CB . 51814 1 488 . 1 . 1 111 111 LEU N N 15 120.471 0.000 . 1 . . . . . 222 LEU N . 51814 1 489 . 1 . 1 113 113 TRP H H 1 7.985 0.000 . 1 . . . . . 224 TRP H . 51814 1 490 . 1 . 1 113 113 TRP C C 13 179.811 0.000 . 1 . . . . . 224 TRP C . 51814 1 491 . 1 . 1 113 113 TRP CA C 13 62.284 0.000 . 1 . . . . . 224 TRP CA . 51814 1 492 . 1 . 1 113 113 TRP CB C 13 29.530 0.000 . 1 . . . . . 224 TRP CB . 51814 1 493 . 1 . 1 113 113 TRP N N 15 119.640 0.000 . 1 . . . . . 224 TRP N . 51814 1 494 . 1 . 1 114 114 MET H H 1 8.678 0.000 . 1 . . . . . 225 MET H . 51814 1 495 . 1 . 1 114 114 MET C C 13 179.631 0.000 . 1 . . . . . 225 MET C . 51814 1 496 . 1 . 1 114 114 MET CA C 13 58.586 0.000 . 1 . . . . . 225 MET CA . 51814 1 497 . 1 . 1 114 114 MET CB C 13 33.121 0.000 . 1 . . . . . 225 MET CB . 51814 1 498 . 1 . 1 114 114 MET N N 15 120.790 0.000 . 1 . . . . . 225 MET N . 51814 1 499 . 1 . 1 115 115 VAL H H 1 8.395 0.000 . 1 . . . . . 226 VAL H . 51814 1 500 . 1 . 1 115 115 VAL C C 13 176.737 0.000 . 1 . . . . . 226 VAL C . 51814 1 501 . 1 . 1 115 115 VAL CA C 13 67.502 0.000 . 1 . . . . . 226 VAL CA . 51814 1 502 . 1 . 1 115 115 VAL CB C 13 30.933 0.000 . 1 . . . . . 226 VAL CB . 51814 1 503 . 1 . 1 115 115 VAL N N 15 124.053 0.000 . 1 . . . . . 226 VAL N . 51814 1 504 . 1 . 1 116 116 ARG H H 1 8.346 0.000 . 1 . . . . . 227 ARG H . 51814 1 505 . 1 . 1 116 116 ARG C C 13 179.135 0.000 . 1 . . . . . 227 ARG C . 51814 1 506 . 1 . 1 116 116 ARG CA C 13 58.064 0.000 . 1 . . . . . 227 ARG CA . 51814 1 507 . 1 . 1 116 116 ARG CB C 13 28.049 0.000 . 1 . . . . . 227 ARG CB . 51814 1 508 . 1 . 1 116 116 ARG N N 15 118.760 0.000 . 1 . . . . . 227 ARG N . 51814 1 509 . 1 . 1 117 117 THR H H 1 7.963 0.000 . 1 . . . . . 228 THR H . 51814 1 510 . 1 . 1 117 117 THR C C 13 175.487 0.000 . 1 . . . . . 228 THR C . 51814 1 511 . 1 . 1 117 117 THR CA C 13 67.023 0.000 . 1 . . . . . 228 THR CA . 51814 1 512 . 1 . 1 117 117 THR CB C 13 68.074 0.000 . 1 . . . . . 228 THR CB . 51814 1 513 . 1 . 1 117 117 THR N N 15 117.801 0.000 . 1 . . . . . 228 THR N . 51814 1 514 . 1 . 1 118 118 ASN H H 1 7.347 0.000 . 1 . . . . . 229 ASN H . 51814 1 515 . 1 . 1 118 118 ASN C C 13 176.461 0.000 . 1 . . . . . 229 ASN C . 51814 1 516 . 1 . 1 118 118 ASN CA C 13 57.496 0.000 . 1 . . . . . 229 ASN CA . 51814 1 517 . 1 . 1 118 118 ASN CB C 13 38.447 0.000 . 1 . . . . . 229 ASN CB . 51814 1 518 . 1 . 1 118 118 ASN N N 15 122.854 0.000 . 1 . . . . . 229 ASN N . 51814 1 519 . 1 . 1 119 119 ILE H H 1 8.157 0.000 . 1 . . . . . 230 ILE H . 51814 1 520 . 1 . 1 119 119 ILE C C 13 177.787 0.000 . 1 . . . . . 230 ILE C . 51814 1 521 . 1 . 1 119 119 ILE CA C 13 65.805 0.000 . 1 . . . . . 230 ILE CA . 51814 1 522 . 1 . 1 119 119 ILE CB C 13 38.295 0.000 . 1 . . . . . 230 ILE CB . 51814 1 523 . 1 . 1 119 119 ILE N N 15 120.459 0.000 . 1 . . . . . 230 ILE N . 51814 1 524 . 1 . 1 120 120 LYS H H 1 7.411 0.000 . 1 . . . . . 231 LYS H . 51814 1 525 . 1 . 1 120 120 LYS C C 13 178.983 0.000 . 1 . . . . . 231 LYS C . 51814 1 526 . 1 . 1 120 120 LYS CA C 13 59.090 0.000 . 1 . . . . . 231 LYS CA . 51814 1 527 . 1 . 1 120 120 LYS CB C 13 31.844 0.000 . 1 . . . . . 231 LYS CB . 51814 1 528 . 1 . 1 120 120 LYS N N 15 118.198 0.000 . 1 . . . . . 231 LYS N . 51814 1 529 . 1 . 1 121 121 LEU H H 1 7.326 0.000 . 1 . . . . . 232 LEU H . 51814 1 530 . 1 . 1 121 121 LEU C C 13 179.548 0.000 . 1 . . . . . 232 LEU C . 51814 1 531 . 1 . 1 121 121 LEU CA C 13 58.028 0.000 . 1 . . . . . 232 LEU CA . 51814 1 532 . 1 . 1 121 121 LEU CB C 13 41.179 0.000 . 1 . . . . . 232 LEU CB . 51814 1 533 . 1 . 1 121 121 LEU N N 15 121.076 0.000 . 1 . . . . . 232 LEU N . 51814 1 534 . 1 . 1 122 122 ASP H H 1 8.492 0.000 . 1 . . . . . 233 ASP H . 51814 1 535 . 1 . 1 122 122 ASP C C 13 178.505 0.000 . 1 . . . . . 233 ASP C . 51814 1 536 . 1 . 1 122 122 ASP CA C 13 56.737 0.000 . 1 . . . . . 233 ASP CA . 51814 1 537 . 1 . 1 122 122 ASP CB C 13 40.341 0.000 . 1 . . . . . 233 ASP CB . 51814 1 538 . 1 . 1 122 122 ASP N N 15 121.397 0.000 . 1 . . . . . 233 ASP N . 51814 1 539 . 1 . 1 123 123 GLU H H 1 7.983 0.000 . 1 . . . . . 234 GLU H . 51814 1 540 . 1 . 1 123 123 GLU C C 13 176.961 0.000 . 1 . . . . . 234 GLU C . 51814 1 541 . 1 . 1 123 123 GLU CA C 13 57.520 0.000 . 1 . . . . . 234 GLU CA . 51814 1 542 . 1 . 1 123 123 GLU CB C 13 29.837 0.000 . 1 . . . . . 234 GLU CB . 51814 1 543 . 1 . 1 123 123 GLU N N 15 117.604 0.000 . 1 . . . . . 234 GLU N . 51814 1 544 . 1 . 1 124 124 ASN H H 1 7.959 0.000 . 1 . . . . . 235 ASN H . 51814 1 545 . 1 . 1 124 124 ASN C C 13 175.582 0.000 . 1 . . . . . 235 ASN C . 51814 1 546 . 1 . 1 124 124 ASN CA C 13 54.286 0.000 . 1 . . . . . 235 ASN CA . 51814 1 547 . 1 . 1 124 124 ASN CB C 13 38.668 0.000 . 1 . . . . . 235 ASN CB . 51814 1 548 . 1 . 1 124 124 ASN N N 15 117.041 0.000 . 1 . . . . . 235 ASN N . 51814 1 549 . 1 . 1 125 125 LEU H H 1 7.993 0.000 . 1 . . . . . 236 LEU H . 51814 1 550 . 1 . 1 125 125 LEU C C 13 176.961 0.000 . 1 . . . . . 236 LEU C . 51814 1 551 . 1 . 1 125 125 LEU CA C 13 55.447 0.000 . 1 . . . . . 236 LEU CA . 51814 1 552 . 1 . 1 125 125 LEU CB C 13 42.393 0.000 . 1 . . . . . 236 LEU CB . 51814 1 553 . 1 . 1 125 125 LEU N N 15 119.301 0.000 . 1 . . . . . 236 LEU N . 51814 1 554 . 1 . 1 126 126 TYR H H 1 7.694 0.000 . 1 . . . . . 237 TYR H . 51814 1 555 . 1 . 1 126 126 TYR C C 13 175.156 0.000 . 1 . . . . . 237 TYR C . 51814 1 556 . 1 . 1 126 126 TYR CA C 13 57.849 0.000 . 1 . . . . . 237 TYR CA . 51814 1 557 . 1 . 1 126 126 TYR CB C 13 38.902 0.000 . 1 . . . . . 237 TYR CB . 51814 1 558 . 1 . 1 126 126 TYR N N 15 119.127 0.000 . 1 . . . . . 237 TYR N . 51814 1 559 . 1 . 1 127 127 PHE H H 1 7.860 0.000 . 1 . . . . . 238 PHE H . 51814 1 560 . 1 . 1 127 127 PHE C C 13 174.482 0.000 . 1 . . . . . 238 PHE C . 51814 1 561 . 1 . 1 127 127 PHE CA C 13 57.591 0.000 . 1 . . . . . 238 PHE CA . 51814 1 562 . 1 . 1 127 127 PHE CB C 13 39.489 0.000 . 1 . . . . . 238 PHE CB . 51814 1 563 . 1 . 1 127 127 PHE N N 15 121.052 0.000 . 1 . . . . . 238 PHE N . 51814 1 564 . 1 . 1 128 128 GLN H H 1 7.603 0.000 . 1 . . . . . 239 GLN H . 51814 1 565 . 1 . 1 128 128 GLN C C 13 180.331 0.000 . 1 . . . . . 239 GLN C . 51814 1 566 . 1 . 1 128 128 GLN CA C 13 57.061 0.000 . 1 . . . . . 239 GLN CA . 51814 1 567 . 1 . 1 128 128 GLN CB C 13 30.402 0.000 . 1 . . . . . 239 GLN CB . 51814 1 568 . 1 . 1 128 128 GLN N N 15 126.006 0.000 . 1 . . . . . 239 GLN N . 51814 1 stop_ save_