data_51861 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51861 _Entry.Title ; Backbone resonance assignment of the PPIase domain (100-213) of the Legionella pneumophila Mip protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-02-27 _Entry.Accession_date 2023-02-27 _Entry.Last_release_date 2023-02-27 _Entry.Original_release_date 2023-02-27 _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 . _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 Christoph Wiedemann . . . . 51861 2 'Victor Hugo' 'Perez Carrillo' . . . . 51861 3 Ute Hellmich . . . . 51861 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51861 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 111 51861 '15N chemical shifts' 100 51861 '1H chemical shifts' 100 51861 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 . . 2024-04-16 . original BMRB . 51861 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51861 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37633566 _Citation.DOI 10.1016/j.ijbiomac.2023.126366 _Citation.Full_citation . _Citation.Title ; Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Biol. Macromol.' _Citation.Journal_name_full 'International journal of biological macromolecules' _Citation.Journal_volume 252 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-0003 _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 126366 _Citation.Page_last 126366 _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 C. Wiedemann C. . . . 51861 1 2 J. Whittaker J. J. . . 51861 1 3 V. 'Perez Carrillo' V. H. . . 51861 1 4 B. Goretzki B. . . . 51861 1 5 M. Dajka M. . . . 51861 1 6 F. Tebbe F. . . . 51861 1 7 J-M Harder J. M. . . 51861 1 8 P. Krajczy P. R. . . 51861 1 9 B. Joseph B. . . . 51861 1 10 F. Hausch F. . . . 51861 1 11 A. Guskov A. . . . 51861 1 12 U. Hellmich U. A. . . 51861 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51861 _Assembly.ID 1 _Assembly.Name LpMIP100-213 _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 . _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 LpMIP 1 $entity_1 . . yes native no no . . . 51861 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes UNP Q70YI1 . . . . . . 51861 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51861 _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 ; GVVVLPSGLQYKVINSGNGV KPGKSDTVTVEYTGRLIDGT VFDSTEKTGKPATFQVSQVI PGWTEALQLMPAGSTWEIYV PSGLAYGPRSVGGPIGPNET LIFKIHLISVKKSS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 114 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 Q70YI1 . 'Outer membrane protein MIP ( Macrophage infectivity potentiator Peptidyl-prolyl cis-trans isomerase (PPIase) Rotamase)' . . . . . . . . . . . . . . 51861 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 1 100 GLY . 51861 1 2 101 VAL . 51861 1 3 102 VAL . 51861 1 4 103 VAL . 51861 1 5 104 LEU . 51861 1 6 105 PRO . 51861 1 7 106 SER . 51861 1 8 107 GLY . 51861 1 9 108 LEU . 51861 1 10 109 GLN . 51861 1 11 110 TYR . 51861 1 12 111 LYS . 51861 1 13 112 VAL . 51861 1 14 113 ILE . 51861 1 15 114 ASN . 51861 1 16 115 SER . 51861 1 17 116 GLY . 51861 1 18 117 ASN . 51861 1 19 118 GLY . 51861 1 20 119 VAL . 51861 1 21 120 LYS . 51861 1 22 121 PRO . 51861 1 23 122 GLY . 51861 1 24 123 LYS . 51861 1 25 124 SER . 51861 1 26 125 ASP . 51861 1 27 126 THR . 51861 1 28 127 VAL . 51861 1 29 128 THR . 51861 1 30 129 VAL . 51861 1 31 130 GLU . 51861 1 32 131 TYR . 51861 1 33 132 THR . 51861 1 34 133 GLY . 51861 1 35 134 ARG . 51861 1 36 135 LEU . 51861 1 37 136 ILE . 51861 1 38 137 ASP . 51861 1 39 138 GLY . 51861 1 40 139 THR . 51861 1 41 140 VAL . 51861 1 42 141 PHE . 51861 1 43 142 ASP . 51861 1 44 143 SER . 51861 1 45 144 THR . 51861 1 46 145 GLU . 51861 1 47 146 LYS . 51861 1 48 147 THR . 51861 1 49 148 GLY . 51861 1 50 149 LYS . 51861 1 51 150 PRO . 51861 1 52 151 ALA . 51861 1 53 152 THR . 51861 1 54 153 PHE . 51861 1 55 154 GLN . 51861 1 56 155 VAL . 51861 1 57 156 SER . 51861 1 58 157 GLN . 51861 1 59 158 VAL . 51861 1 60 159 ILE . 51861 1 61 160 PRO . 51861 1 62 161 GLY . 51861 1 63 162 TRP . 51861 1 64 163 THR . 51861 1 65 164 GLU . 51861 1 66 165 ALA . 51861 1 67 166 LEU . 51861 1 68 167 GLN . 51861 1 69 168 LEU . 51861 1 70 169 MET . 51861 1 71 170 PRO . 51861 1 72 171 ALA . 51861 1 73 172 GLY . 51861 1 74 173 SER . 51861 1 75 174 THR . 51861 1 76 175 TRP . 51861 1 77 176 GLU . 51861 1 78 177 ILE . 51861 1 79 178 TYR . 51861 1 80 179 VAL . 51861 1 81 180 PRO . 51861 1 82 181 SER . 51861 1 83 182 GLY . 51861 1 84 183 LEU . 51861 1 85 184 ALA . 51861 1 86 185 TYR . 51861 1 87 186 GLY . 51861 1 88 187 PRO . 51861 1 89 188 ARG . 51861 1 90 189 SER . 51861 1 91 190 VAL . 51861 1 92 191 GLY . 51861 1 93 192 GLY . 51861 1 94 193 PRO . 51861 1 95 194 ILE . 51861 1 96 195 GLY . 51861 1 97 196 PRO . 51861 1 98 197 ASN . 51861 1 99 198 GLU . 51861 1 100 199 THR . 51861 1 101 200 LEU . 51861 1 102 201 ILE . 51861 1 103 202 PHE . 51861 1 104 203 LYS . 51861 1 105 204 ILE . 51861 1 106 205 HIS . 51861 1 107 206 LEU . 51861 1 108 207 ILE . 51861 1 109 208 SER . 51861 1 110 209 VAL . 51861 1 111 210 LYS . 51861 1 112 211 LYS . 51861 1 113 212 SER . 51861 1 114 213 SER . 51861 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 51861 1 . VAL 2 2 51861 1 . VAL 3 3 51861 1 . VAL 4 4 51861 1 . LEU 5 5 51861 1 . PRO 6 6 51861 1 . SER 7 7 51861 1 . GLY 8 8 51861 1 . LEU 9 9 51861 1 . GLN 10 10 51861 1 . TYR 11 11 51861 1 . LYS 12 12 51861 1 . VAL 13 13 51861 1 . ILE 14 14 51861 1 . ASN 15 15 51861 1 . SER 16 16 51861 1 . GLY 17 17 51861 1 . ASN 18 18 51861 1 . GLY 19 19 51861 1 . VAL 20 20 51861 1 . LYS 21 21 51861 1 . PRO 22 22 51861 1 . GLY 23 23 51861 1 . LYS 24 24 51861 1 . SER 25 25 51861 1 . ASP 26 26 51861 1 . THR 27 27 51861 1 . VAL 28 28 51861 1 . THR 29 29 51861 1 . VAL 30 30 51861 1 . GLU 31 31 51861 1 . TYR 32 32 51861 1 . THR 33 33 51861 1 . GLY 34 34 51861 1 . ARG 35 35 51861 1 . LEU 36 36 51861 1 . ILE 37 37 51861 1 . ASP 38 38 51861 1 . GLY 39 39 51861 1 . THR 40 40 51861 1 . VAL 41 41 51861 1 . PHE 42 42 51861 1 . ASP 43 43 51861 1 . SER 44 44 51861 1 . THR 45 45 51861 1 . GLU 46 46 51861 1 . LYS 47 47 51861 1 . THR 48 48 51861 1 . GLY 49 49 51861 1 . LYS 50 50 51861 1 . PRO 51 51 51861 1 . ALA 52 52 51861 1 . THR 53 53 51861 1 . PHE 54 54 51861 1 . GLN 55 55 51861 1 . VAL 56 56 51861 1 . SER 57 57 51861 1 . GLN 58 58 51861 1 . VAL 59 59 51861 1 . ILE 60 60 51861 1 . PRO 61 61 51861 1 . GLY 62 62 51861 1 . TRP 63 63 51861 1 . THR 64 64 51861 1 . GLU 65 65 51861 1 . ALA 66 66 51861 1 . LEU 67 67 51861 1 . GLN 68 68 51861 1 . LEU 69 69 51861 1 . MET 70 70 51861 1 . PRO 71 71 51861 1 . ALA 72 72 51861 1 . GLY 73 73 51861 1 . SER 74 74 51861 1 . THR 75 75 51861 1 . TRP 76 76 51861 1 . GLU 77 77 51861 1 . ILE 78 78 51861 1 . TYR 79 79 51861 1 . VAL 80 80 51861 1 . PRO 81 81 51861 1 . SER 82 82 51861 1 . GLY 83 83 51861 1 . LEU 84 84 51861 1 . ALA 85 85 51861 1 . TYR 86 86 51861 1 . GLY 87 87 51861 1 . PRO 88 88 51861 1 . ARG 89 89 51861 1 . SER 90 90 51861 1 . VAL 91 91 51861 1 . GLY 92 92 51861 1 . GLY 93 93 51861 1 . PRO 94 94 51861 1 . ILE 95 95 51861 1 . GLY 96 96 51861 1 . PRO 97 97 51861 1 . ASN 98 98 51861 1 . GLU 99 99 51861 1 . THR 100 100 51861 1 . LEU 101 101 51861 1 . ILE 102 102 51861 1 . PHE 103 103 51861 1 . LYS 104 104 51861 1 . ILE 105 105 51861 1 . HIS 106 106 51861 1 . LEU 107 107 51861 1 . ILE 108 108 51861 1 . SER 109 109 51861 1 . VAL 110 110 51861 1 . LYS 111 111 51861 1 . LYS 112 112 51861 1 . SER 113 113 51861 1 . SER 114 114 51861 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 51861 _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 . 446 organism . 'Legionella pneumophila' 'Legionella pneumophila' . . Bacteria . Legionella pneumophila . . . . . . . . . . . . . 51861 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 51861 _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 . . pET11a . . . 51861 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51861 _Sample.ID 1 _Sample.Name LpMIP100-213 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 LpMip100-213 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 120 . . uM . . . . 51861 1 2 TRIS 'natural abundance' . . . . . . 25 . . mM . . . . 51861 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51861 1 4 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 51861 1 5 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 51861 1 6 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 51861 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 51861 _Sample_condition_list.ID 1 _Sample_condition_list.Name LpMIP100-213 _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' 0.175 . M 51861 1 pH 7 . pH 51861 1 pressure 1 . atm 51861 1 temperature 298.2 . K 51861 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51861 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51861 1 'data analysis' . 51861 1 'peak picking' . 51861 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51861 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51861 2 processing . 51861 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51861 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51861 3 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 51861 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AV599neo _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 51861 _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' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51861 1 2 '2D 1H-15N TROSY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51861 1 3 '2D 1H-15N HSQC' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51861 1 4 'T1/R1 relaxation' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51861 1 5 'T2/R2 relaxation' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51861 1 6 '1H-15N heteronoe' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51861 1 7 '3D HNCA' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51861 1 8 '3D HN(CO)CA' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51861 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 51861 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name LpMIP100-213 _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 . . . . . 51861 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51861 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51861 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 51861 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name LpMIP100-213_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 6 '1H-15N heteronoe' . . . 51861 1 7 '3D HNCA' . . . 51861 1 8 '3D HN(CO)CA' . . . 51861 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 . . 51861 1 2 $software_2 . . 51861 1 3 $software_3 . . 51861 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 1 1 GLY CA C 13 44.755 0.000 . 1 . . . . . 100 GLY CA . 51861 1 2 . 1 . 1 2 2 VAL H H 1 8.009 0.001 . 1 . . . . . 101 VAL H . 51861 1 3 . 1 . 1 2 2 VAL CA C 13 62.086 0.012 . 1 . . . . . 101 VAL CA . 51861 1 4 . 1 . 1 2 2 VAL N N 15 119.676 0.021 . 1 . . . . . 101 VAL N . 51861 1 5 . 1 . 1 3 3 VAL H H 1 8.946 0.003 . 1 . . . . . 102 VAL H . 51861 1 6 . 1 . 1 3 3 VAL CA C 13 61.927 0.000 . 1 . . . . . 102 VAL CA . 51861 1 7 . 1 . 1 3 3 VAL N N 15 130.750 0.026 . 1 . . . . . 102 VAL N . 51861 1 8 . 1 . 1 4 4 VAL H H 1 8.230 0.005 . 1 . . . . . 103 VAL H . 51861 1 9 . 1 . 1 4 4 VAL CA C 13 61.382 0.021 . 1 . . . . . 103 VAL CA . 51861 1 10 . 1 . 1 4 4 VAL N N 15 125.203 0.021 . 1 . . . . . 103 VAL N . 51861 1 11 . 1 . 1 5 5 LEU H H 1 8.880 0.004 . 1 . . . . . 104 LEU H . 51861 1 12 . 1 . 1 5 5 LEU CA C 13 53.108 0.000 . 1 . . . . . 104 LEU CA . 51861 1 13 . 1 . 1 5 5 LEU N N 15 129.077 0.020 . 1 . . . . . 104 LEU N . 51861 1 14 . 1 . 1 6 6 PRO CA C 13 65.372 0.000 . 1 . . . . . 105 PRO CA . 51861 1 15 . 1 . 1 7 7 SER H H 1 8.259 0.003 . 1 . . . . . 106 SER H . 51861 1 16 . 1 . 1 7 7 SER CA C 13 58.964 0.018 . 1 . . . . . 106 SER CA . 51861 1 17 . 1 . 1 7 7 SER N N 15 111.408 0.022 . 1 . . . . . 106 SER N . 51861 1 18 . 1 . 1 8 8 GLY H H 1 8.317 0.003 . 1 . . . . . 107 GLY H . 51861 1 19 . 1 . 1 8 8 GLY CA C 13 44.301 0.010 . 1 . . . . . 107 GLY CA . 51861 1 20 . 1 . 1 8 8 GLY N N 15 109.997 0.027 . 1 . . . . . 107 GLY N . 51861 1 21 . 1 . 1 9 9 LEU H H 1 7.809 0.003 . 1 . . . . . 108 LEU H . 51861 1 22 . 1 . 1 9 9 LEU CA C 13 56.537 0.035 . 1 . . . . . 108 LEU CA . 51861 1 23 . 1 . 1 9 9 LEU N N 15 123.588 0.029 . 1 . . . . . 108 LEU N . 51861 1 24 . 1 . 1 10 10 GLN H H 1 8.020 0.004 . 1 . . . . . 109 GLN H . 51861 1 25 . 1 . 1 10 10 GLN CA C 13 53.220 0.013 . 1 . . . . . 109 GLN CA . 51861 1 26 . 1 . 1 10 10 GLN N N 15 121.335 0.013 . 1 . . . . . 109 GLN N . 51861 1 27 . 1 . 1 11 11 TYR H H 1 9.103 0.004 . 1 . . . . . 110 TYR H . 51861 1 28 . 1 . 1 11 11 TYR CA C 13 56.450 0.007 . 1 . . . . . 110 TYR CA . 51861 1 29 . 1 . 1 11 11 TYR N N 15 117.495 0.018 . 1 . . . . . 110 TYR N . 51861 1 30 . 1 . 1 12 12 LYS H H 1 9.437 0.003 . 1 . . . . . 111 LYS H . 51861 1 31 . 1 . 1 12 12 LYS CA C 13 54.626 0.001 . 1 . . . . . 111 LYS CA . 51861 1 32 . 1 . 1 12 12 LYS N N 15 119.761 0.016 . 1 . . . . . 111 LYS N . 51861 1 33 . 1 . 1 13 13 VAL H H 1 8.828 0.003 . 1 . . . . . 112 VAL H . 51861 1 34 . 1 . 1 13 13 VAL CA C 13 64.140 0.013 . 1 . . . . . 112 VAL CA . 51861 1 35 . 1 . 1 13 13 VAL N N 15 126.920 0.017 . 1 . . . . . 112 VAL N . 51861 1 36 . 1 . 1 14 14 ILE H H 1 8.489 0.003 . 1 . . . . . 113 ILE H . 51861 1 37 . 1 . 1 14 14 ILE CA C 13 62.555 0.074 . 1 . . . . . 113 ILE CA . 51861 1 38 . 1 . 1 14 14 ILE N N 15 129.884 0.012 . 1 . . . . . 113 ILE N . 51861 1 39 . 1 . 1 15 15 ASN H H 1 8.679 0.004 . 1 . . . . . 114 ASN H . 51861 1 40 . 1 . 1 15 15 ASN CA C 13 53.294 0.000 . 1 . . . . . 114 ASN CA . 51861 1 41 . 1 . 1 15 15 ASN N N 15 115.590 0.007 . 1 . . . . . 114 ASN N . 51861 1 42 . 1 . 1 16 16 SER CA C 13 58.284 0.000 . 1 . . . . . 115 SER CA . 51861 1 43 . 1 . 1 17 17 GLY H H 1 8.241 0.005 . 1 . . . . . 116 GLY H . 51861 1 44 . 1 . 1 17 17 GLY CA C 13 43.599 0.000 . 1 . . . . . 116 GLY CA . 51861 1 45 . 1 . 1 17 17 GLY N N 15 112.872 0.014 . 1 . . . . . 116 GLY N . 51861 1 46 . 1 . 1 18 18 ASN CA C 13 52.429 0.000 . 1 . . . . . 117 ASN CA . 51861 1 47 . 1 . 1 19 19 GLY H H 1 8.217 0.001 . 1 . . . . . 118 GLY H . 51861 1 48 . 1 . 1 19 19 GLY CA C 13 44.542 0.007 . 1 . . . . . 118 GLY CA . 51861 1 49 . 1 . 1 19 19 GLY N N 15 108.460 0.043 . 1 . . . . . 118 GLY N . 51861 1 50 . 1 . 1 20 20 VAL H H 1 8.028 0.002 . 1 . . . . . 119 VAL H . 51861 1 51 . 1 . 1 20 20 VAL CA C 13 61.741 0.014 . 1 . . . . . 119 VAL CA . 51861 1 52 . 1 . 1 20 20 VAL N N 15 115.297 0.021 . 1 . . . . . 119 VAL N . 51861 1 53 . 1 . 1 21 21 LYS H H 1 8.064 0.002 . 1 . . . . . 120 LYS H . 51861 1 54 . 1 . 1 21 21 LYS CA C 13 53.090 0.000 . 1 . . . . . 120 LYS CA . 51861 1 55 . 1 . 1 21 21 LYS N N 15 122.265 0.015 . 1 . . . . . 120 LYS N . 51861 1 56 . 1 . 1 22 22 PRO CA C 13 62.383 0.000 . 1 . . . . . 121 PRO CA . 51861 1 57 . 1 . 1 23 23 GLY H H 1 9.451 0.004 . 1 . . . . . 122 GLY H . 51861 1 58 . 1 . 1 23 23 GLY CA C 13 43.275 0.007 . 1 . . . . . 122 GLY CA . 51861 1 59 . 1 . 1 23 23 GLY N N 15 109.828 0.014 . 1 . . . . . 122 GLY N . 51861 1 60 . 1 . 1 24 24 LYS H H 1 8.198 0.002 . 1 . . . . . 123 LYS H . 51861 1 61 . 1 . 1 24 24 LYS CA C 13 59.627 0.008 . 1 . . . . . 123 LYS CA . 51861 1 62 . 1 . 1 24 24 LYS N N 15 116.911 0.014 . 1 . . . . . 123 LYS N . 51861 1 63 . 1 . 1 25 25 SER H H 1 8.280 0.008 . 1 . . . . . 124 SER H . 51861 1 64 . 1 . 1 25 25 SER CA C 13 57.544 0.064 . 1 . . . . . 124 SER CA . 51861 1 65 . 1 . 1 25 25 SER N N 15 109.866 0.011 . 1 . . . . . 124 SER N . 51861 1 66 . 1 . 1 26 26 ASP H H 1 7.326 0.004 . 1 . . . . . 125 ASP H . 51861 1 67 . 1 . 1 26 26 ASP CA C 13 55.179 0.056 . 1 . . . . . 125 ASP CA . 51861 1 68 . 1 . 1 26 26 ASP N N 15 122.329 0.022 . 1 . . . . . 125 ASP N . 51861 1 69 . 1 . 1 27 27 THR H H 1 8.481 0.003 . 1 . . . . . 126 THR H . 51861 1 70 . 1 . 1 27 27 THR CA C 13 62.477 0.026 . 1 . . . . . 126 THR CA . 51861 1 71 . 1 . 1 27 27 THR N N 15 116.251 0.010 . 1 . . . . . 126 THR N . 51861 1 72 . 1 . 1 28 28 VAL H H 1 9.211 0.005 . 1 . . . . . 127 VAL H . 51861 1 73 . 1 . 1 28 28 VAL CA C 13 58.222 0.010 . 1 . . . . . 127 VAL CA . 51861 1 74 . 1 . 1 28 28 VAL N N 15 118.422 0.015 . 1 . . . . . 127 VAL N . 51861 1 75 . 1 . 1 29 29 THR H H 1 8.089 0.003 . 1 . . . . . 128 THR H . 51861 1 76 . 1 . 1 29 29 THR CA C 13 61.616 0.024 . 1 . . . . . 128 THR CA . 51861 1 77 . 1 . 1 29 29 THR N N 15 117.297 0.014 . 1 . . . . . 128 THR N . 51861 1 78 . 1 . 1 30 30 VAL H H 1 9.537 0.003 . 1 . . . . . 129 VAL H . 51861 1 79 . 1 . 1 30 30 VAL CA C 13 58.496 0.009 . 1 . . . . . 129 VAL CA . 51861 1 80 . 1 . 1 30 30 VAL N N 15 119.036 0.026 . 1 . . . . . 129 VAL N . 51861 1 81 . 1 . 1 31 31 GLU H H 1 8.656 0.004 . 1 . . . . . 130 GLU H . 51861 1 82 . 1 . 1 31 31 GLU CA C 13 54.907 0.032 . 1 . . . . . 130 GLU CA . 51861 1 83 . 1 . 1 31 31 GLU N N 15 119.858 0.008 . 1 . . . . . 130 GLU N . 51861 1 84 . 1 . 1 32 32 TYR H H 1 8.779 0.002 . 1 . . . . . 131 TYR H . 51861 1 85 . 1 . 1 32 32 TYR CA C 13 56.974 0.001 . 1 . . . . . 131 TYR CA . 51861 1 86 . 1 . 1 32 32 TYR N N 15 119.452 0.106 . 1 . . . . . 131 TYR N . 51861 1 87 . 1 . 1 33 33 THR H H 1 8.640 0.004 . 1 . . . . . 132 THR H . 51861 1 88 . 1 . 1 33 33 THR CA C 13 62.498 0.012 . 1 . . . . . 132 THR CA . 51861 1 89 . 1 . 1 33 33 THR N N 15 114.012 0.019 . 1 . . . . . 132 THR N . 51861 1 90 . 1 . 1 34 34 GLY H H 1 9.408 0.002 . 1 . . . . . 133 GLY H . 51861 1 91 . 1 . 1 34 34 GLY CA C 13 45.422 0.019 . 1 . . . . . 133 GLY CA . 51861 1 92 . 1 . 1 34 34 GLY N N 15 115.969 0.020 . 1 . . . . . 133 GLY N . 51861 1 93 . 1 . 1 35 35 ARG H H 1 9.516 0.008 . 1 . . . . . 134 ARG H . 51861 1 94 . 1 . 1 35 35 ARG CA C 13 53.689 0.022 . 1 . . . . . 134 ARG CA . 51861 1 95 . 1 . 1 35 35 ARG N N 15 125.105 0.026 . 1 . . . . . 134 ARG N . 51861 1 96 . 1 . 1 36 36 LEU H H 1 8.488 0.004 . 1 . . . . . 135 LEU H . 51861 1 97 . 1 . 1 36 36 LEU CA C 13 52.964 0.003 . 1 . . . . . 135 LEU CA . 51861 1 98 . 1 . 1 36 36 LEU N N 15 118.436 0.009 . 1 . . . . . 135 LEU N . 51861 1 99 . 1 . 1 37 37 ILE H H 1 9.550 0.002 . 1 . . . . . 136 ILE H . 51861 1 100 . 1 . 1 37 37 ILE CA C 13 63.941 0.025 . 1 . . . . . 136 ILE CA . 51861 1 101 . 1 . 1 37 37 ILE N N 15 121.678 0.011 . 1 . . . . . 136 ILE N . 51861 1 102 . 1 . 1 38 38 ASP H H 1 7.656 0.003 . 1 . . . . . 137 ASP H . 51861 1 103 . 1 . 1 38 38 ASP CA C 13 53.861 0.044 . 1 . . . . . 137 ASP CA . 51861 1 104 . 1 . 1 38 38 ASP N N 15 117.685 0.016 . 1 . . . . . 137 ASP N . 51861 1 105 . 1 . 1 39 39 GLY H H 1 8.208 0.004 . 1 . . . . . 138 GLY H . 51861 1 106 . 1 . 1 39 39 GLY CA C 13 44.884 0.038 . 1 . . . . . 138 GLY CA . 51861 1 107 . 1 . 1 39 39 GLY N N 15 108.642 0.017 . 1 . . . . . 138 GLY N . 51861 1 108 . 1 . 1 40 40 THR H H 1 8.303 0.003 . 1 . . . . . 139 THR H . 51861 1 109 . 1 . 1 40 40 THR CA C 13 64.744 0.033 . 1 . . . . . 139 THR CA . 51861 1 110 . 1 . 1 40 40 THR N N 15 118.879 0.014 . 1 . . . . . 139 THR N . 51861 1 111 . 1 . 1 41 41 VAL H H 1 8.824 0.004 . 1 . . . . . 140 VAL H . 51861 1 112 . 1 . 1 41 41 VAL CA C 13 62.703 0.010 . 1 . . . . . 140 VAL CA . 51861 1 113 . 1 . 1 41 41 VAL N N 15 128.971 0.022 . 1 . . . . . 140 VAL N . 51861 1 114 . 1 . 1 42 42 PHE H H 1 8.304 0.004 . 1 . . . . . 141 PHE H . 51861 1 115 . 1 . 1 42 42 PHE CA C 13 56.273 0.002 . 1 . . . . . 141 PHE CA . 51861 1 116 . 1 . 1 42 42 PHE N N 15 124.457 0.016 . 1 . . . . . 141 PHE N . 51861 1 117 . 1 . 1 43 43 ASP H H 1 7.129 0.007 . 1 . . . . . 142 ASP H . 51861 1 118 . 1 . 1 43 43 ASP CA C 13 54.888 0.028 . 1 . . . . . 142 ASP CA . 51861 1 119 . 1 . 1 43 43 ASP N N 15 120.450 0.018 . 1 . . . . . 142 ASP N . 51861 1 120 . 1 . 1 44 44 SER H H 1 8.272 0.004 . 1 . . . . . 143 SER H . 51861 1 121 . 1 . 1 44 44 SER CA C 13 57.252 0.039 . 1 . . . . . 143 SER CA . 51861 1 122 . 1 . 1 44 44 SER N N 15 116.998 0.017 . 1 . . . . . 143 SER N . 51861 1 123 . 1 . 1 45 45 THR H H 1 8.666 0.005 . 1 . . . . . 144 THR H . 51861 1 124 . 1 . 1 45 45 THR CA C 13 63.782 0.017 . 1 . . . . . 144 THR CA . 51861 1 125 . 1 . 1 45 45 THR N N 15 116.570 0.021 . 1 . . . . . 144 THR N . 51861 1 126 . 1 . 1 46 46 GLU H H 1 8.541 0.003 . 1 . . . . . 145 GLU H . 51861 1 127 . 1 . 1 46 46 GLU CA C 13 58.811 0.000 . 1 . . . . . 145 GLU CA . 51861 1 128 . 1 . 1 46 46 GLU N N 15 123.167 0.028 . 1 . . . . . 145 GLU N . 51861 1 129 . 1 . 1 48 48 THR H H 1 7.634 0.006 . 1 . . . . . 147 THR H . 51861 1 130 . 1 . 1 48 48 THR CA C 13 62.486 0.024 . 1 . . . . . 147 THR CA . 51861 1 131 . 1 . 1 48 48 THR N N 15 108.167 0.032 . 1 . . . . . 147 THR N . 51861 1 132 . 1 . 1 49 49 GLY H H 1 8.093 0.004 . 1 . . . . . 148 GLY H . 51861 1 133 . 1 . 1 49 49 GLY CA C 13 45.867 0.005 . 1 . . . . . 148 GLY CA . 51861 1 134 . 1 . 1 49 49 GLY N N 15 109.981 0.018 . 1 . . . . . 148 GLY N . 51861 1 135 . 1 . 1 50 50 LYS H H 1 7.754 0.003 . 1 . . . . . 149 LYS H . 51861 1 136 . 1 . 1 50 50 LYS CA C 13 53.411 0.000 . 1 . . . . . 149 LYS CA . 51861 1 137 . 1 . 1 50 50 LYS N N 15 119.575 0.015 . 1 . . . . . 149 LYS N . 51861 1 138 . 1 . 1 51 51 PRO CA C 13 62.737 0.000 . 1 . . . . . 150 PRO CA . 51861 1 139 . 1 . 1 52 52 ALA H H 1 8.950 0.003 . 1 . . . . . 151 ALA H . 51861 1 140 . 1 . 1 52 52 ALA CA C 13 51.113 0.020 . 1 . . . . . 151 ALA CA . 51861 1 141 . 1 . 1 52 52 ALA N N 15 125.108 0.016 . 1 . . . . . 151 ALA N . 51861 1 142 . 1 . 1 53 53 THR H H 1 8.237 0.005 . 1 . . . . . 152 THR H . 51861 1 143 . 1 . 1 53 53 THR CA C 13 60.846 0.043 . 1 . . . . . 152 THR CA . 51861 1 144 . 1 . 1 53 53 THR N N 15 116.982 0.016 . 1 . . . . . 152 THR N . 51861 1 145 . 1 . 1 54 54 PHE H H 1 8.671 0.003 . 1 . . . . . 153 PHE H . 51861 1 146 . 1 . 1 54 54 PHE CA C 13 55.834 0.046 . 1 . . . . . 153 PHE CA . 51861 1 147 . 1 . 1 54 54 PHE N N 15 121.519 0.020 . 1 . . . . . 153 PHE N . 51861 1 148 . 1 . 1 55 55 GLN H H 1 9.005 0.004 . 1 . . . . . 154 GLN H . 51861 1 149 . 1 . 1 55 55 GLN CA C 13 55.880 0.030 . 1 . . . . . 154 GLN CA . 51861 1 150 . 1 . 1 55 55 GLN N N 15 121.484 0.007 . 1 . . . . . 154 GLN N . 51861 1 151 . 1 . 1 56 56 VAL H H 1 8.616 0.004 . 1 . . . . . 155 VAL H . 51861 1 152 . 1 . 1 56 56 VAL CA C 13 67.324 0.019 . 1 . . . . . 155 VAL CA . 51861 1 153 . 1 . 1 56 56 VAL N N 15 126.482 0.016 . 1 . . . . . 155 VAL N . 51861 1 154 . 1 . 1 57 57 SER H H 1 8.049 0.003 . 1 . . . . . 156 SER H . 51861 1 155 . 1 . 1 57 57 SER CA C 13 59.500 0.039 . 1 . . . . . 156 SER CA . 51861 1 156 . 1 . 1 57 57 SER N N 15 110.832 0.014 . 1 . . . . . 156 SER N . 51861 1 157 . 1 . 1 58 58 GLN H H 1 7.967 0.004 . 1 . . . . . 157 GLN H . 51861 1 158 . 1 . 1 58 58 GLN CA C 13 55.538 0.030 . 1 . . . . . 157 GLN CA . 51861 1 159 . 1 . 1 58 58 GLN N N 15 119.625 0.023 . 1 . . . . . 157 GLN N . 51861 1 160 . 1 . 1 59 59 VAL H H 1 6.692 0.004 . 1 . . . . . 158 VAL H . 51861 1 161 . 1 . 1 59 59 VAL CA C 13 59.961 0.000 . 1 . . . . . 158 VAL CA . 51861 1 162 . 1 . 1 59 59 VAL N N 15 111.759 0.010 . 1 . . . . . 158 VAL N . 51861 1 163 . 1 . 1 61 61 PRO CA C 13 66.010 0.000 . 1 . . . . . 160 PRO CA . 51861 1 164 . 1 . 1 62 62 GLY H H 1 9.100 0.003 . 1 . . . . . 161 GLY H . 51861 1 165 . 1 . 1 62 62 GLY CA C 13 47.611 0.003 . 1 . . . . . 161 GLY CA . 51861 1 166 . 1 . 1 62 62 GLY N N 15 103.440 0.023 . 1 . . . . . 161 GLY N . 51861 1 167 . 1 . 1 63 63 TRP H H 1 7.770 0.002 . 1 . . . . . 162 TRP H . 51861 1 168 . 1 . 1 63 63 TRP CA C 13 59.612 0.014 . 1 . . . . . 162 TRP CA . 51861 1 169 . 1 . 1 63 63 TRP N N 15 118.201 0.013 . 1 . . . . . 162 TRP N . 51861 1 170 . 1 . 1 64 64 THR H H 1 8.240 0.006 . 1 . . . . . 163 THR H . 51861 1 171 . 1 . 1 64 64 THR CA C 13 67.716 0.016 . 1 . . . . . 163 THR CA . 51861 1 172 . 1 . 1 64 64 THR N N 15 117.178 0.046 . 1 . . . . . 163 THR N . 51861 1 173 . 1 . 1 65 65 GLU H H 1 8.022 0.003 . 1 . . . . . 164 GLU H . 51861 1 174 . 1 . 1 65 65 GLU CA C 13 59.404 0.019 . 1 . . . . . 164 GLU CA . 51861 1 175 . 1 . 1 65 65 GLU N N 15 118.961 0.016 . 1 . . . . . 164 GLU N . 51861 1 176 . 1 . 1 66 66 ALA H H 1 7.533 0.003 . 1 . . . . . 165 ALA H . 51861 1 177 . 1 . 1 66 66 ALA CA C 13 55.320 0.034 . 1 . . . . . 165 ALA CA . 51861 1 178 . 1 . 1 66 66 ALA N N 15 118.455 0.016 . 1 . . . . . 165 ALA N . 51861 1 179 . 1 . 1 67 67 LEU H H 1 8.727 0.004 . 1 . . . . . 166 LEU H . 51861 1 180 . 1 . 1 67 67 LEU CA C 13 58.029 0.013 . 1 . . . . . 166 LEU CA . 51861 1 181 . 1 . 1 67 67 LEU N N 15 113.871 0.015 . 1 . . . . . 166 LEU N . 51861 1 182 . 1 . 1 68 68 GLN H H 1 6.472 0.004 . 1 . . . . . 167 GLN H . 51861 1 183 . 1 . 1 68 68 GLN CA C 13 57.459 0.000 . 1 . . . . . 167 GLN CA . 51861 1 184 . 1 . 1 68 68 GLN N N 15 108.940 0.012 . 1 . . . . . 167 GLN N . 51861 1 185 . 1 . 1 69 69 LEU H H 1 7.404 0.004 . 1 . . . . . 168 LEU H . 51861 1 186 . 1 . 1 69 69 LEU CA C 13 54.331 0.006 . 1 . . . . . 168 LEU CA . 51861 1 187 . 1 . 1 69 69 LEU N N 15 117.213 0.022 . 1 . . . . . 168 LEU N . 51861 1 188 . 1 . 1 70 70 MET H H 1 6.990 0.005 . 1 . . . . . 169 MET H . 51861 1 189 . 1 . 1 70 70 MET CA C 13 54.438 0.000 . 1 . . . . . 169 MET CA . 51861 1 190 . 1 . 1 70 70 MET N N 15 121.145 0.014 . 1 . . . . . 169 MET N . 51861 1 191 . 1 . 1 71 71 PRO CA C 13 61.689 0.000 . 1 . . . . . 170 PRO CA . 51861 1 192 . 1 . 1 72 72 ALA H H 1 8.647 0.003 . 1 . . . . . 171 ALA H . 51861 1 193 . 1 . 1 72 72 ALA CA C 13 54.896 0.020 . 1 . . . . . 171 ALA CA . 51861 1 194 . 1 . 1 72 72 ALA N N 15 129.006 0.030 . 1 . . . . . 171 ALA N . 51861 1 195 . 1 . 1 73 73 GLY H H 1 8.693 0.008 . 1 . . . . . 172 GLY H . 51861 1 196 . 1 . 1 73 73 GLY CA C 13 44.760 0.012 . 1 . . . . . 172 GLY CA . 51861 1 197 . 1 . 1 73 73 GLY N N 15 109.586 0.019 . 1 . . . . . 172 GLY N . 51861 1 198 . 1 . 1 74 74 SER H H 1 7.823 0.003 . 1 . . . . . 173 SER H . 51861 1 199 . 1 . 1 74 74 SER CA C 13 59.265 0.028 . 1 . . . . . 173 SER CA . 51861 1 200 . 1 . 1 74 74 SER N N 15 116.525 0.012 . 1 . . . . . 173 SER N . 51861 1 201 . 1 . 1 75 75 THR H H 1 9.315 0.004 . 1 . . . . . 174 THR H . 51861 1 202 . 1 . 1 75 75 THR CA C 13 62.275 0.030 . 1 . . . . . 174 THR CA . 51861 1 203 . 1 . 1 75 75 THR N N 15 118.208 0.015 . 1 . . . . . 174 THR N . 51861 1 204 . 1 . 1 76 76 TRP H H 1 9.277 0.005 . 1 . . . . . 175 TRP H . 51861 1 205 . 1 . 1 76 76 TRP HE1 H 1 10.570 0.007 . 1 . . . . . 175 TRP HE1 . 51861 1 206 . 1 . 1 76 76 TRP CA C 13 54.375 0.031 . 1 . . . . . 175 TRP CA . 51861 1 207 . 1 . 1 76 76 TRP N N 15 129.172 0.020 . 1 . . . . . 175 TRP N . 51861 1 208 . 1 . 1 76 76 TRP NE1 N 15 127.172 0.048 . 1 . . . . . 175 TRP NE1 . 51861 1 209 . 1 . 1 77 77 GLU H H 1 9.385 0.003 . 1 . . . . . 176 GLU H . 51861 1 210 . 1 . 1 77 77 GLU CA C 13 55.497 0.016 . 1 . . . . . 176 GLU CA . 51861 1 211 . 1 . 1 77 77 GLU N N 15 122.013 0.017 . 1 . . . . . 176 GLU N . 51861 1 212 . 1 . 1 78 78 ILE H H 1 9.541 0.003 . 1 . . . . . 177 ILE H . 51861 1 213 . 1 . 1 78 78 ILE CA C 13 59.521 0.016 . 1 . . . . . 177 ILE CA . 51861 1 214 . 1 . 1 78 78 ILE N N 15 120.920 0.017 . 1 . . . . . 177 ILE N . 51861 1 215 . 1 . 1 79 79 TYR H H 1 9.192 0.004 . 1 . . . . . 178 TYR H . 51861 1 216 . 1 . 1 79 79 TYR CA C 13 56.198 0.044 . 1 . . . . . 178 TYR CA . 51861 1 217 . 1 . 1 79 79 TYR N N 15 125.936 0.013 . 1 . . . . . 178 TYR N . 51861 1 218 . 1 . 1 80 80 VAL H H 1 9.716 0.004 . 1 . . . . . 179 VAL H . 51861 1 219 . 1 . 1 80 80 VAL CA C 13 59.434 0.000 . 1 . . . . . 179 VAL CA . 51861 1 220 . 1 . 1 80 80 VAL N N 15 125.535 0.027 . 1 . . . . . 179 VAL N . 51861 1 221 . 1 . 1 81 81 PRO CA C 13 62.589 0.000 . 1 . . . . . 180 PRO CA . 51861 1 222 . 1 . 1 82 82 SER H H 1 8.718 0.003 . 1 . . . . . 181 SER H . 51861 1 223 . 1 . 1 82 82 SER CA C 13 61.765 0.051 . 1 . . . . . 181 SER CA . 51861 1 224 . 1 . 1 82 82 SER N N 15 117.392 0.011 . 1 . . . . . 181 SER N . 51861 1 225 . 1 . 1 83 83 GLY H H 1 8.782 0.002 . 1 . . . . . 182 GLY H . 51861 1 226 . 1 . 1 83 83 GLY CA C 13 46.418 0.007 . 1 . . . . . 182 GLY CA . 51861 1 227 . 1 . 1 83 83 GLY N N 15 108.552 0.033 . 1 . . . . . 182 GLY N . 51861 1 228 . 1 . 1 84 84 LEU H H 1 7.919 0.003 . 1 . . . . . 183 LEU H . 51861 1 229 . 1 . 1 84 84 LEU CA C 13 54.145 0.001 . 1 . . . . . 183 LEU CA . 51861 1 230 . 1 . 1 84 84 LEU N N 15 118.994 0.020 . 1 . . . . . 183 LEU N . 51861 1 231 . 1 . 1 85 85 ALA H H 1 7.769 0.004 . 1 . . . . . 184 ALA H . 51861 1 232 . 1 . 1 85 85 ALA CA C 13 52.223 0.013 . 1 . . . . . 184 ALA CA . 51861 1 233 . 1 . 1 85 85 ALA N N 15 122.697 0.024 . 1 . . . . . 184 ALA N . 51861 1 234 . 1 . 1 86 86 TYR H H 1 7.882 0.004 . 1 . . . . . 185 TYR H . 51861 1 235 . 1 . 1 86 86 TYR CA C 13 57.960 0.015 . 1 . . . . . 185 TYR CA . 51861 1 236 . 1 . 1 86 86 TYR N N 15 117.350 0.018 . 1 . . . . . 185 TYR N . 51861 1 237 . 1 . 1 87 87 GLY H H 1 8.199 0.004 . 1 . . . . . 186 GLY H . 51861 1 238 . 1 . 1 87 87 GLY CA C 13 44.969 0.000 . 1 . . . . . 186 GLY CA . 51861 1 239 . 1 . 1 87 87 GLY N N 15 109.954 0.022 . 1 . . . . . 186 GLY N . 51861 1 240 . 1 . 1 89 89 ARG CA C 13 58.840 0.000 . 1 . . . . . 188 ARG CA . 51861 1 241 . 1 . 1 90 90 SER H H 1 7.608 0.007 . 1 . . . . . 189 SER H . 51861 1 242 . 1 . 1 90 90 SER CA C 13 58.580 0.085 . 1 . . . . . 189 SER CA . 51861 1 243 . 1 . 1 90 90 SER N N 15 117.658 0.019 . 1 . . . . . 189 SER N . 51861 1 244 . 1 . 1 91 91 VAL H H 1 8.052 0.003 . 1 . . . . . 190 VAL H . 51861 1 245 . 1 . 1 91 91 VAL CA C 13 62.544 0.035 . 1 . . . . . 190 VAL CA . 51861 1 246 . 1 . 1 91 91 VAL N N 15 121.067 0.037 . 1 . . . . . 190 VAL N . 51861 1 247 . 1 . 1 92 92 GLY H H 1 8.418 0.005 . 1 . . . . . 191 GLY H . 51861 1 248 . 1 . 1 92 92 GLY CA C 13 45.080 0.001 . 1 . . . . . 191 GLY CA . 51861 1 249 . 1 . 1 92 92 GLY N N 15 111.846 0.029 . 1 . . . . . 191 GLY N . 51861 1 250 . 1 . 1 93 93 GLY H H 1 8.030 0.004 . 1 . . . . . 192 GLY H . 51861 1 251 . 1 . 1 93 93 GLY CA C 13 44.472 0.000 . 1 . . . . . 192 GLY CA . 51861 1 252 . 1 . 1 93 93 GLY N N 15 108.741 0.014 . 1 . . . . . 192 GLY N . 51861 1 253 . 1 . 1 94 94 PRO CA C 13 63.282 0.000 . 1 . . . . . 193 PRO CA . 51861 1 254 . 1 . 1 95 95 ILE H H 1 7.948 0.004 . 1 . . . . . 194 ILE H . 51861 1 255 . 1 . 1 95 95 ILE CA C 13 60.846 0.024 . 1 . . . . . 194 ILE CA . 51861 1 256 . 1 . 1 95 95 ILE N N 15 119.892 0.039 . 1 . . . . . 194 ILE N . 51861 1 257 . 1 . 1 96 96 GLY H H 1 8.497 0.004 . 1 . . . . . 195 GLY H . 51861 1 258 . 1 . 1 96 96 GLY CA C 13 44.743 0.000 . 1 . . . . . 195 GLY CA . 51861 1 259 . 1 . 1 96 96 GLY N N 15 113.927 0.024 . 1 . . . . . 195 GLY N . 51861 1 260 . 1 . 1 97 97 PRO CA C 13 63.574 0.000 . 1 . . . . . 196 PRO CA . 51861 1 261 . 1 . 1 98 98 ASN H H 1 8.674 0.005 . 1 . . . . . 197 ASN H . 51861 1 262 . 1 . 1 98 98 ASN CA C 13 53.248 0.044 . 1 . . . . . 197 ASN CA . 51861 1 263 . 1 . 1 98 98 ASN N N 15 117.472 0.024 . 1 . . . . . 197 ASN N . 51861 1 264 . 1 . 1 99 99 GLU H H 1 7.819 0.003 . 1 . . . . . 198 GLU H . 51861 1 265 . 1 . 1 99 99 GLU CA C 13 56.286 0.017 . 1 . . . . . 198 GLU CA . 51861 1 266 . 1 . 1 99 99 GLU N N 15 120.383 0.022 . 1 . . . . . 198 GLU N . 51861 1 267 . 1 . 1 100 100 THR H H 1 8.254 0.003 . 1 . . . . . 199 THR H . 51861 1 268 . 1 . 1 100 100 THR CA C 13 63.097 0.010 . 1 . . . . . 199 THR CA . 51861 1 269 . 1 . 1 100 100 THR N N 15 118.835 0.012 . 1 . . . . . 199 THR N . 51861 1 270 . 1 . 1 101 101 LEU H H 1 8.733 0.005 . 1 . . . . . 200 LEU H . 51861 1 271 . 1 . 1 101 101 LEU CA C 13 53.596 0.047 . 1 . . . . . 200 LEU CA . 51861 1 272 . 1 . 1 101 101 LEU N N 15 125.556 0.021 . 1 . . . . . 200 LEU N . 51861 1 273 . 1 . 1 102 102 ILE H H 1 8.642 0.004 . 1 . . . . . 201 ILE H . 51861 1 274 . 1 . 1 102 102 ILE CA C 13 60.569 0.032 . 1 . . . . . 201 ILE CA . 51861 1 275 . 1 . 1 102 102 ILE N N 15 122.178 0.010 . 1 . . . . . 201 ILE N . 51861 1 276 . 1 . 1 103 103 PHE H H 1 9.440 0.004 . 1 . . . . . 202 PHE H . 51861 1 277 . 1 . 1 103 103 PHE CA C 13 55.657 0.026 . 1 . . . . . 202 PHE CA . 51861 1 278 . 1 . 1 103 103 PHE N N 15 122.766 0.022 . 1 . . . . . 202 PHE N . 51861 1 279 . 1 . 1 104 104 LYS H H 1 8.948 0.005 . 1 . . . . . 203 LYS H . 51861 1 280 . 1 . 1 104 104 LYS CA C 13 56.017 0.000 . 1 . . . . . 203 LYS CA . 51861 1 281 . 1 . 1 104 104 LYS N N 15 125.818 0.014 . 1 . . . . . 203 LYS N . 51861 1 282 . 1 . 1 105 105 ILE H H 1 9.269 0.005 . 1 . . . . . 204 ILE H . 51861 1 283 . 1 . 1 105 105 ILE CA C 13 60.471 0.004 . 1 . . . . . 204 ILE CA . 51861 1 284 . 1 . 1 105 105 ILE N N 15 125.945 0.009 . 1 . . . . . 204 ILE N . 51861 1 285 . 1 . 1 106 106 HIS H H 1 9.285 0.003 . 1 . . . . . 205 HIS H . 51861 1 286 . 1 . 1 106 106 HIS CA C 13 52.252 0.010 . 1 . . . . . 205 HIS CA . 51861 1 287 . 1 . 1 106 106 HIS N N 15 127.055 0.020 . 1 . . . . . 205 HIS N . 51861 1 288 . 1 . 1 107 107 LEU H H 1 8.531 0.003 . 1 . . . . . 206 LEU H . 51861 1 289 . 1 . 1 107 107 LEU CA C 13 54.241 0.012 . 1 . . . . . 206 LEU CA . 51861 1 290 . 1 . 1 107 107 LEU N N 15 129.095 0.021 . 1 . . . . . 206 LEU N . 51861 1 291 . 1 . 1 108 108 ILE H H 1 8.594 0.003 . 1 . . . . . 207 ILE H . 51861 1 292 . 1 . 1 108 108 ILE CA C 13 64.018 0.004 . 1 . . . . . 207 ILE CA . 51861 1 293 . 1 . 1 108 108 ILE N N 15 129.851 0.013 . 1 . . . . . 207 ILE N . 51861 1 294 . 1 . 1 109 109 SER H H 1 7.500 0.003 . 1 . . . . . 208 SER H . 51861 1 295 . 1 . 1 109 109 SER CA C 13 57.131 0.024 . 1 . . . . . 208 SER CA . 51861 1 296 . 1 . 1 109 109 SER N N 15 108.659 0.018 . 1 . . . . . 208 SER N . 51861 1 297 . 1 . 1 110 110 VAL H H 1 8.398 0.003 . 1 . . . . . 209 VAL H . 51861 1 298 . 1 . 1 110 110 VAL CA C 13 61.115 0.029 . 1 . . . . . 209 VAL CA . 51861 1 299 . 1 . 1 110 110 VAL N N 15 120.650 0.024 . 1 . . . . . 209 VAL N . 51861 1 300 . 1 . 1 111 111 LYS H H 1 9.141 0.004 . 1 . . . . . 210 LYS H . 51861 1 301 . 1 . 1 111 111 LYS CA C 13 54.978 0.012 . 1 . . . . . 210 LYS CA . 51861 1 302 . 1 . 1 111 111 LYS N N 15 129.222 0.017 . 1 . . . . . 210 LYS N . 51861 1 303 . 1 . 1 112 112 LYS H H 1 8.656 0.004 . 1 . . . . . 211 LYS H . 51861 1 304 . 1 . 1 112 112 LYS CA C 13 55.962 0.015 . 1 . . . . . 211 LYS CA . 51861 1 305 . 1 . 1 112 112 LYS N N 15 126.839 0.028 . 1 . . . . . 211 LYS N . 51861 1 306 . 1 . 1 113 113 SER H H 1 8.758 0.004 . 1 . . . . . 212 SER H . 51861 1 307 . 1 . 1 113 113 SER CA C 13 58.677 0.006 . 1 . . . . . 212 SER CA . 51861 1 308 . 1 . 1 113 113 SER N N 15 119.117 0.015 . 1 . . . . . 212 SER N . 51861 1 309 . 1 . 1 114 114 SER H H 1 7.998 0.003 . 1 . . . . . 213 SER H . 51861 1 310 . 1 . 1 114 114 SER CA C 13 60.018 0.000 . 1 . . . . . 213 SER CA . 51861 1 311 . 1 . 1 114 114 SER N N 15 123.202 0.011 . 1 . . . . . 213 SER N . 51861 1 stop_ save_