data_18186 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18186 _Entry.Title ; Solution structure of the Get5 carboxyl domain from S. cerevisiae ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-01-08 _Entry.Accession_date 2012-01-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Justin Chartron . W. . 18186 2 David VanderVelde . G. . 18186 3 Meera Rao . . . 18186 4 William Clemons . M. Jr. 18186 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18186 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DIMER . 18186 GET . 18186 HOMODIMER . 18186 MDY2 . 18186 PROTEIN . 18186 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18186 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 270 18186 '15N chemical shifts' 65 18186 '1H chemical shifts' 427 18186 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2012-05-10 2012-01-08 update BMRB 'update entry citation' 18186 1 . . 2012-02-10 2012-01-08 original author 'original release' 18186 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18187 'Get5 carboxyl domain from A. fumigatus' 18186 PDB 2LNZ 'BMRB Entry Tracking System' 18186 PDB 3VEJ 'Crystal structure of a truncated version of this protein' 18186 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18186 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22262836 _Citation.Full_citation . _Citation.Title 'Get5 carboxyl-terminal domain is a novel dimerization motif that tethers an extended Get4/Get5 complex.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 287 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 8310 _Citation.Page_last 8317 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Justin Chartron . W. . 18186 1 2 David VanderVelde . G. . 18186 1 3 Meera Rao . . . 18186 1 4 William Clemons . M. Jr. 18186 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18186 _Assembly.ID 1 _Assembly.Name 'Get5 carboxyl domain from S. cerevisiae' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Get5, chain 1' 1 $Get5 A . yes native no no . . . 18186 1 2 'Get5, chain 2' 1 $Get5 B . no native no no . . . 18186 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Get5 _Entity.Sf_category entity _Entity.Sf_framecode Get5 _Entity.Entry_ID 18186 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Get5 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SVDPTISKEPEAEKSTNSPA PAPPQELTVPWDDIEALLKN NFENDQAAVRQVMERLQKGW SLAK ; _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 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'carboxyl domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4690.318 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2LNZ . "Solution Structure Of The Get5 Carboxyl Domain From S. Cerevisiae" . . . . . 100.00 64 100.00 100.00 1.31e-36 . . . . 18186 1 2 no PDB 3VEJ . "Crystal Structure Of The Get5 Carboxyl Domain From S. Cerevisiae" . . . . . 60.94 41 97.44 100.00 2.60e-18 . . . . 18186 1 3 no EMBL CAA88151 . "ORF [Saccharomyces cerevisiae]" . . . . . 96.88 212 98.39 100.00 1.63e-34 . . . . 18186 1 4 no EMBL CAA99130 . "unnamed protein product [Saccharomyces cerevisiae]" . . . . . 96.88 212 98.39 100.00 1.63e-34 . . . . 18186 1 5 no EMBL CAY86179 . "Mdy2p [Saccharomyces cerevisiae EC1118]" . . . . . 96.88 212 98.39 100.00 1.63e-34 . . . . 18186 1 6 no GB AJT73283 . "Mdy2p [Saccharomyces cerevisiae YJM270]" . . . . . 96.88 212 98.39 100.00 1.63e-34 . . . . 18186 1 7 no GB AJT77714 . "Mdy2p [Saccharomyces cerevisiae YJM470]" . . . . . 96.88 212 98.39 100.00 1.63e-34 . . . . 18186 1 8 no GB AJT80165 . "Mdy2p [Saccharomyces cerevisiae YJM681]" . . . . . 96.88 212 98.39 100.00 1.63e-34 . . . . 18186 1 9 no GB AJT87045 . "Mdy2p [Saccharomyces cerevisiae YJM1083]" . . . . . 96.88 212 98.39 100.00 1.63e-34 . . . . 18186 1 10 no GB AJT92827 . "Mdy2p [Saccharomyces cerevisiae YJM1273]" . . . . . 96.88 212 98.39 100.00 1.63e-34 . . . . 18186 1 11 no REF NP_014530 . "Mdy2p [Saccharomyces cerevisiae S288c]" . . . . . 96.88 212 98.39 100.00 1.63e-34 . . . . 18186 1 12 no SP Q12285 . "RecName: Full=Ubiquitin-like protein MDY2; AltName: Full=Golgi to ER traffic protein 5; AltName: Full=Mating-deficient protein " . . . . . 96.88 212 98.39 100.00 1.63e-34 . . . . 18186 1 13 no TPG DAA10672 . "TPA: Mdy2p [Saccharomyces cerevisiae S288c]" . . . . . 96.88 212 98.39 100.00 1.63e-34 . . . . 18186 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 1 149 SER . 18186 1 2 150 VAL . 18186 1 3 151 ASP . 18186 1 4 152 PRO . 18186 1 5 153 THR . 18186 1 6 154 ILE . 18186 1 7 155 SER . 18186 1 8 156 LYS . 18186 1 9 157 GLU . 18186 1 10 158 PRO . 18186 1 11 159 GLU . 18186 1 12 160 ALA . 18186 1 13 161 GLU . 18186 1 14 162 LYS . 18186 1 15 163 SER . 18186 1 16 164 THR . 18186 1 17 165 ASN . 18186 1 18 166 SER . 18186 1 19 167 PRO . 18186 1 20 168 ALA . 18186 1 21 169 PRO . 18186 1 22 170 ALA . 18186 1 23 171 PRO . 18186 1 24 172 PRO . 18186 1 25 173 GLN . 18186 1 26 174 GLU . 18186 1 27 175 LEU . 18186 1 28 176 THR . 18186 1 29 177 VAL . 18186 1 30 178 PRO . 18186 1 31 179 TRP . 18186 1 32 180 ASP . 18186 1 33 181 ASP . 18186 1 34 182 ILE . 18186 1 35 183 GLU . 18186 1 36 184 ALA . 18186 1 37 185 LEU . 18186 1 38 186 LEU . 18186 1 39 187 LYS . 18186 1 40 188 ASN . 18186 1 41 189 ASN . 18186 1 42 190 PHE . 18186 1 43 191 GLU . 18186 1 44 192 ASN . 18186 1 45 193 ASP . 18186 1 46 194 GLN . 18186 1 47 195 ALA . 18186 1 48 196 ALA . 18186 1 49 197 VAL . 18186 1 50 198 ARG . 18186 1 51 199 GLN . 18186 1 52 200 VAL . 18186 1 53 201 MET . 18186 1 54 202 GLU . 18186 1 55 203 ARG . 18186 1 56 204 LEU . 18186 1 57 205 GLN . 18186 1 58 206 LYS . 18186 1 59 207 GLY . 18186 1 60 208 TRP . 18186 1 61 209 SER . 18186 1 62 210 LEU . 18186 1 63 211 ALA . 18186 1 64 212 LYS . 18186 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 . SER 1 1 18186 1 . VAL 2 2 18186 1 . ASP 3 3 18186 1 . PRO 4 4 18186 1 . THR 5 5 18186 1 . ILE 6 6 18186 1 . SER 7 7 18186 1 . LYS 8 8 18186 1 . GLU 9 9 18186 1 . PRO 10 10 18186 1 . GLU 11 11 18186 1 . ALA 12 12 18186 1 . GLU 13 13 18186 1 . LYS 14 14 18186 1 . SER 15 15 18186 1 . THR 16 16 18186 1 . ASN 17 17 18186 1 . SER 18 18 18186 1 . PRO 19 19 18186 1 . ALA 20 20 18186 1 . PRO 21 21 18186 1 . ALA 22 22 18186 1 . PRO 23 23 18186 1 . PRO 24 24 18186 1 . GLN 25 25 18186 1 . GLU 26 26 18186 1 . LEU 27 27 18186 1 . THR 28 28 18186 1 . VAL 29 29 18186 1 . PRO 30 30 18186 1 . TRP 31 31 18186 1 . ASP 32 32 18186 1 . ASP 33 33 18186 1 . ILE 34 34 18186 1 . GLU 35 35 18186 1 . ALA 36 36 18186 1 . LEU 37 37 18186 1 . LEU 38 38 18186 1 . LYS 39 39 18186 1 . ASN 40 40 18186 1 . ASN 41 41 18186 1 . PHE 42 42 18186 1 . GLU 43 43 18186 1 . ASN 44 44 18186 1 . ASP 45 45 18186 1 . GLN 46 46 18186 1 . ALA 47 47 18186 1 . ALA 48 48 18186 1 . VAL 49 49 18186 1 . ARG 50 50 18186 1 . GLN 51 51 18186 1 . VAL 52 52 18186 1 . MET 53 53 18186 1 . GLU 54 54 18186 1 . ARG 55 55 18186 1 . LEU 56 56 18186 1 . GLN 57 57 18186 1 . LYS 58 58 18186 1 . GLY 59 59 18186 1 . TRP 60 60 18186 1 . SER 61 61 18186 1 . LEU 62 62 18186 1 . ALA 63 63 18186 1 . LYS 64 64 18186 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18186 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Get5 . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . Get5 . . . . 18186 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 18186 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Get5 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-33b . . . . . . 18186 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18186 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Get5 '[U-100% 13C; U-100% 15N]' . . 1 $Get5 . . 3.5 . . mM . . . . 18186 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18186 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18186 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18186 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18186 1 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 18186 _Sample.ID 2 _Sample.Type 'gel solution' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Get5 '[U-100% 15N]' . . 1 $Get5 . . 2.5 . . mM . . . . 18186 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18186 2 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18186 2 4 polyacrylamide 'natural abundance' . . . . . . 4 . . % . . . . 18186 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18186 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18186 2 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18186 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Get5 '[U-100% 15N]' . . 1 $Get5 . . 2.5 . . mM . . . . 18186 3 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18186 3 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18186 3 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18186 3 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18186 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 18186 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 18186 1 pH 6.1 . pH 18186 1 pressure 1 . atm 18186 1 temperature 298 . K 18186 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18186 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18186 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18186 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18186 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18186 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18186 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18186 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18186 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18186 3 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 18186 _Software.ID 4 _Software.Name Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18186 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18186 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18186 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18186 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18186 5 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 18186 _Software.ID 6 _Software.Name PINE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 18186 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18186 6 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 18186 _Software.ID 7 _Software.Name ARIA _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 18186 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18186 7 stop_ save_ save_REDCAT _Software.Sf_category software _Software.Sf_framecode REDCAT _Software.Entry_ID 18186 _Software.ID 8 _Software.Name REDCAT _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Prestegard . . 18186 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18186 8 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18186 _Software.ID 9 _Software.Name CNS _Software.Version 1.21 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18186 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18186 9 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18186 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18186 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 18186 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 18186 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18186 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18186 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18186 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18186 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18186 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18186 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18186 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18186 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18186 1 10 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18186 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18186 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18186 1 13 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18186 1 14 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18186 1 15 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18186 1 16 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18186 1 17 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18186 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18186 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.773 internal indirect 0.2551449530 . . . . . . . . . 18186 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . . . . . 18186 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . . . . . 18186 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18186 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18186 1 2 '3D CBCA(CO)NH' . . . 18186 1 3 '3D C(CO)NH' . . . 18186 1 4 '3D HNCO' . . . 18186 1 5 '3D HNCA' . . . 18186 1 6 '3D HNCACB' . . . 18186 1 7 '3D HN(CO)CA' . . . 18186 1 8 '3D HCCH-TOCSY' . . . 18186 1 9 '2D 1H-13C HSQC' . . . 18186 1 10 '2D 1H-13C HSQC aromatic' . . . 18186 1 11 '3D 1H-15N NOESY' . . . 18186 1 12 '3D 1H-13C NOESY' . . . 18186 1 13 '3D 1H-15N TOCSY' . . . 18186 1 14 '3D HBHA(CO)NH' . . . 18186 1 15 '3D H(CCO)NH' . . . 18186 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL HA H 1 4.188 0.001 . 1 . . . . 150 Val HA . 18186 1 2 . 1 1 2 2 VAL HB H 1 2.051 0.004 . 1 . . . . 150 Val HB . 18186 1 3 . 1 1 2 2 VAL HG11 H 1 0.924 0.004 . 2 . . . . 150 Val HG11 . 18186 1 4 . 1 1 2 2 VAL HG12 H 1 0.924 0.004 . 2 . . . . 150 Val HG12 . 18186 1 5 . 1 1 2 2 VAL HG13 H 1 0.924 0.004 . 2 . . . . 150 Val HG13 . 18186 1 6 . 1 1 2 2 VAL HG21 H 1 0.932 0.004 . 2 . . . . 150 Val HG21 . 18186 1 7 . 1 1 2 2 VAL HG22 H 1 0.932 0.004 . 2 . . . . 150 Val HG22 . 18186 1 8 . 1 1 2 2 VAL HG23 H 1 0.932 0.004 . 2 . . . . 150 Val HG23 . 18186 1 9 . 1 1 2 2 VAL C C 13 175.422 0.05 . 1 . . . . 150 Val C . 18186 1 10 . 1 1 2 2 VAL CA C 13 62.042 0.067 . 1 . . . . 150 Val CA . 18186 1 11 . 1 1 2 2 VAL CB C 13 32.93 0.074 . 1 . . . . 150 Val CB . 18186 1 12 . 1 1 2 2 VAL CG1 C 13 21.124 0.05 . 2 . . . . 150 Val CG1 . 18186 1 13 . 1 1 2 2 VAL CG2 C 13 20.404 0.003 . 2 . . . . 150 Val CG2 . 18186 1 14 . 1 1 3 3 ASP H H 1 8.49 0.004 . 1 . . . . 151 Asp H . 18186 1 15 . 1 1 3 3 ASP HA H 1 4.908 0.001 . 1 . . . . 151 Asp HA . 18186 1 16 . 1 1 3 3 ASP HB2 H 1 2.558 0.007 . 2 . . . . 151 Asp HB2 . 18186 1 17 . 1 1 3 3 ASP HB3 H 1 2.818 0.002 . 2 . . . . 151 Asp HB3 . 18186 1 18 . 1 1 3 3 ASP CA C 13 51.995 0.066 . 1 . . . . 151 Asp CA . 18186 1 19 . 1 1 3 3 ASP CB C 13 41.174 0.026 . 1 . . . . 151 Asp CB . 18186 1 20 . 1 1 3 3 ASP N N 15 126.293 0.026 . 1 . . . . 151 Asp N . 18186 1 21 . 1 1 4 4 PRO HA H 1 4.5 0.013 . 1 . . . . 152 Pro HA . 18186 1 22 . 1 1 4 4 PRO HB2 H 1 2.019 0.004 . 2 . . . . 152 Pro HB2 . 18186 1 23 . 1 1 4 4 PRO HB3 H 1 2.317 0.004 . 2 . . . . 152 Pro HB3 . 18186 1 24 . 1 1 4 4 PRO C C 13 177.321 0.05 . 1 . . . . 152 Pro C . 18186 1 25 . 1 1 4 4 PRO CA C 13 63.537 0.05 . 1 . . . . 152 Pro CA . 18186 1 26 . 1 1 4 4 PRO CB C 13 32.192 0.086 . 1 . . . . 152 Pro CB . 18186 1 27 . 1 1 4 4 PRO CG C 13 26.992 0.05 . 1 . . . . 152 Pro CG . 18186 1 28 . 1 1 4 4 PRO CD C 13 50.879 0.05 . 1 . . . . 152 Pro CD . 18186 1 29 . 1 1 5 5 THR H H 1 8.423 0.002 . 1 . . . . 153 Thr H . 18186 1 30 . 1 1 5 5 THR HA H 1 4.259 0.002 . 1 . . . . 153 Thr HA . 18186 1 31 . 1 1 5 5 THR HB H 1 4.205 0.005 . 1 . . . . 153 Thr HB . 18186 1 32 . 1 1 5 5 THR HG21 H 1 1.227 0.002 . 1 . . . . 153 Thr HG21 . 18186 1 33 . 1 1 5 5 THR HG22 H 1 1.227 0.002 . 1 . . . . 153 Thr HG22 . 18186 1 34 . 1 1 5 5 THR HG23 H 1 1.227 0.002 . 1 . . . . 153 Thr HG23 . 18186 1 35 . 1 1 5 5 THR C C 13 174.81 0.05 . 1 . . . . 153 Thr C . 18186 1 36 . 1 1 5 5 THR CA C 13 62.769 0.072 . 1 . . . . 153 Thr CA . 18186 1 37 . 1 1 5 5 THR CB C 13 69.533 0.054 . 1 . . . . 153 Thr CB . 18186 1 38 . 1 1 5 5 THR CG2 C 13 21.769 0.023 . 1 . . . . 153 Thr CG2 . 18186 1 39 . 1 1 5 5 THR N N 15 113.744 0.028 . 1 . . . . 153 Thr N . 18186 1 40 . 1 1 6 6 ILE H H 1 7.822 0.001 . 1 . . . . 154 Ile H . 18186 1 41 . 1 1 6 6 ILE HA H 1 4.214 0.013 . 1 . . . . 154 Ile HA . 18186 1 42 . 1 1 6 6 ILE HB H 1 1.912 0.007 . 1 . . . . 154 Ile HB . 18186 1 43 . 1 1 6 6 ILE HG12 H 1 1.2 0.002 . 2 . . . . 154 Ile HG12 . 18186 1 44 . 1 1 6 6 ILE HG13 H 1 1.468 0.002 . 2 . . . . 154 Ile HG13 . 18186 1 45 . 1 1 6 6 ILE HG21 H 1 0.913 0.004 . 1 . . . . 154 Ile HG21 . 18186 1 46 . 1 1 6 6 ILE HG22 H 1 0.913 0.004 . 1 . . . . 154 Ile HG22 . 18186 1 47 . 1 1 6 6 ILE HG23 H 1 0.913 0.004 . 1 . . . . 154 Ile HG23 . 18186 1 48 . 1 1 6 6 ILE HD11 H 1 0.876 0.004 . 1 . . . . 154 Ile HD11 . 18186 1 49 . 1 1 6 6 ILE HD12 H 1 0.876 0.004 . 1 . . . . 154 Ile HD12 . 18186 1 50 . 1 1 6 6 ILE HD13 H 1 0.876 0.004 . 1 . . . . 154 Ile HD13 . 18186 1 51 . 1 1 6 6 ILE C C 13 176.15 0.05 . 1 . . . . 154 Ile C . 18186 1 52 . 1 1 6 6 ILE CA C 13 61.08 0.054 . 1 . . . . 154 Ile CA . 18186 1 53 . 1 1 6 6 ILE CB C 13 38.714 0.052 . 1 . . . . 154 Ile CB . 18186 1 54 . 1 1 6 6 ILE CG1 C 13 27.227 0.033 . 1 . . . . 154 Ile CG1 . 18186 1 55 . 1 1 6 6 ILE CG2 C 13 17.419 0.017 . 1 . . . . 154 Ile CG2 . 18186 1 56 . 1 1 6 6 ILE CD1 C 13 12.916 0.054 . 1 . . . . 154 Ile CD1 . 18186 1 57 . 1 1 6 6 ILE N N 15 122.501 0.018 . 1 . . . . 154 Ile N . 18186 1 58 . 1 1 7 7 SER H H 1 8.318 0.002 . 1 . . . . 155 Ser H . 18186 1 59 . 1 1 7 7 SER HA H 1 4.458 0.002 . 1 . . . . 155 Ser HA . 18186 1 60 . 1 1 7 7 SER HB2 H 1 3.844 0.004 . 1 . . . . 155 Ser HB2 . 18186 1 61 . 1 1 7 7 SER HB3 H 1 3.844 0.004 . 1 . . . . 155 Ser HB3 . 18186 1 62 . 1 1 7 7 SER C C 13 174.203 0.05 . 1 . . . . 155 Ser C . 18186 1 63 . 1 1 7 7 SER CA C 13 58.168 0.08 . 1 . . . . 155 Ser CA . 18186 1 64 . 1 1 7 7 SER CB C 13 63.742 0.043 . 1 . . . . 155 Ser CB . 18186 1 65 . 1 1 7 7 SER N N 15 119.956 0.009 . 1 . . . . 155 Ser N . 18186 1 66 . 1 1 8 8 LYS H H 1 8.344 0.002 . 1 . . . . 156 Lys H . 18186 1 67 . 1 1 8 8 LYS HA H 1 4.384 0.007 . 1 . . . . 156 Lys HA . 18186 1 68 . 1 1 8 8 LYS HB2 H 1 1.735 0.004 . 2 . . . . 156 Lys HB2 . 18186 1 69 . 1 1 8 8 LYS HB3 H 1 1.847 0.004 . 2 . . . . 156 Lys HB3 . 18186 1 70 . 1 1 8 8 LYS HG2 H 1 1.443 0.004 . 1 . . . . 156 Lys HG2 . 18186 1 71 . 1 1 8 8 LYS HG3 H 1 1.443 0.004 . 1 . . . . 156 Lys HG3 . 18186 1 72 . 1 1 8 8 LYS HD2 H 1 1.693 0.003 . 1 . . . . 156 Lys HD2 . 18186 1 73 . 1 1 8 8 LYS HD3 H 1 1.693 0.003 . 1 . . . . 156 Lys HD3 . 18186 1 74 . 1 1 8 8 LYS HE2 H 1 2.996 0.004 . 1 . . . . 156 Lys HE2 . 18186 1 75 . 1 1 8 8 LYS HE3 H 1 2.996 0.004 . 1 . . . . 156 Lys HE3 . 18186 1 76 . 1 1 8 8 LYS C C 13 176.183 0.05 . 1 . . . . 156 Lys C . 18186 1 77 . 1 1 8 8 LYS CA C 13 55.962 0.049 . 1 . . . . 156 Lys CA . 18186 1 78 . 1 1 8 8 LYS CB C 13 33.242 0.07 . 1 . . . . 156 Lys CB . 18186 1 79 . 1 1 8 8 LYS CG C 13 24.526 0.079 . 1 . . . . 156 Lys CG . 18186 1 80 . 1 1 8 8 LYS CD C 13 28.962 0.082 . 1 . . . . 156 Lys CD . 18186 1 81 . 1 1 8 8 LYS CE C 13 42.081 0.05 . 1 . . . . 156 Lys CE . 18186 1 82 . 1 1 8 8 LYS N N 15 123.765 0.027 . 1 . . . . 156 Lys N . 18186 1 83 . 1 1 9 9 GLU H H 1 8.462 0.002 . 1 . . . . 157 Glu H . 18186 1 84 . 1 1 9 9 GLU HA H 1 4.555 0.008 . 1 . . . . 157 Glu HA . 18186 1 85 . 1 1 9 9 GLU HB2 H 1 1.878 0.004 . 2 . . . . 157 Glu HB2 . 18186 1 86 . 1 1 9 9 GLU HB3 H 1 2.076 0.004 . 2 . . . . 157 Glu HB3 . 18186 1 87 . 1 1 9 9 GLU HG2 H 1 2.33 0.004 . 1 . . . . 157 Glu HG2 . 18186 1 88 . 1 1 9 9 GLU HG3 H 1 2.33 0.004 . 1 . . . . 157 Glu HG3 . 18186 1 89 . 1 1 9 9 GLU CA C 13 54.6 0.032 . 1 . . . . 157 Glu CA . 18186 1 90 . 1 1 9 9 GLU CB C 13 29.502 0.05 . 1 . . . . 157 Glu CB . 18186 1 91 . 1 1 9 9 GLU N N 15 123.909 0.024 . 1 . . . . 157 Glu N . 18186 1 92 . 1 1 10 10 PRO HA H 1 4.39 0.005 . 1 . . . . 158 Pro HA . 18186 1 93 . 1 1 10 10 PRO HB2 H 1 1.925 0.004 . 2 . . . . 158 Pro HB2 . 18186 1 94 . 1 1 10 10 PRO HB3 H 1 2.318 0.004 . 2 . . . . 158 Pro HB3 . 18186 1 95 . 1 1 10 10 PRO HG3 H 1 2.056 0.004 . 1 . . . . 158 Pro HG3 . 18186 1 96 . 1 1 10 10 PRO HD2 H 1 3.707 0.004 . 2 . . . . 158 Pro HD2 . 18186 1 97 . 1 1 10 10 PRO HD3 H 1 3.821 0.004 . 2 . . . . 158 Pro HD3 . 18186 1 98 . 1 1 10 10 PRO C C 13 177.12 0.05 . 1 . . . . 158 Pro C . 18186 1 99 . 1 1 10 10 PRO CA C 13 63.257 0.057 . 1 . . . . 158 Pro CA . 18186 1 100 . 1 1 10 10 PRO CB C 13 32.063 0.085 . 1 . . . . 158 Pro CB . 18186 1 101 . 1 1 10 10 PRO CG C 13 27.44 0.001 . 1 . . . . 158 Pro CG . 18186 1 102 . 1 1 10 10 PRO CD C 13 50.624 0.003 . 1 . . . . 158 Pro CD . 18186 1 103 . 1 1 11 11 GLU H H 1 8.543 0.001 . 1 . . . . 159 Glu H . 18186 1 104 . 1 1 11 11 GLU HA H 1 4.235 0.004 . 1 . . . . 159 Glu HA . 18186 1 105 . 1 1 11 11 GLU HB2 H 1 1.947 0.004 . 2 . . . . 159 Glu HB2 . 18186 1 106 . 1 1 11 11 GLU HB3 H 1 2.051 0.004 . 2 . . . . 159 Glu HB3 . 18186 1 107 . 1 1 11 11 GLU HG2 H 1 2.32 0.004 . 1 . . . . 159 Glu HG2 . 18186 1 108 . 1 1 11 11 GLU HG3 H 1 2.32 0.004 . 1 . . . . 159 Glu HG3 . 18186 1 109 . 1 1 11 11 GLU C C 13 176.525 0.05 . 1 . . . . 159 Glu C . 18186 1 110 . 1 1 11 11 GLU CA C 13 56.604 0.066 . 1 . . . . 159 Glu CA . 18186 1 111 . 1 1 11 11 GLU CB C 13 30.199 0.113 . 1 . . . . 159 Glu CB . 18186 1 112 . 1 1 11 11 GLU CG C 13 36.293 0.05 . 1 . . . . 159 Glu CG . 18186 1 113 . 1 1 11 11 GLU N N 15 121.225 0.023 . 1 . . . . 159 Glu N . 18186 1 114 . 1 1 12 12 ALA H H 1 8.325 0.002 . 1 . . . . 160 Ala H . 18186 1 115 . 1 1 12 12 ALA HA H 1 4.28 0.002 . 1 . . . . 160 Ala HA . 18186 1 116 . 1 1 12 12 ALA HB1 H 1 1.407 0.004 . 1 . . . . 160 Ala HB1 . 18186 1 117 . 1 1 12 12 ALA HB2 H 1 1.407 0.004 . 1 . . . . 160 Ala HB2 . 18186 1 118 . 1 1 12 12 ALA HB3 H 1 1.407 0.004 . 1 . . . . 160 Ala HB3 . 18186 1 119 . 1 1 12 12 ALA C C 13 177.923 0.05 . 1 . . . . 160 Ala C . 18186 1 120 . 1 1 12 12 ALA CA C 13 52.758 0.105 . 1 . . . . 160 Ala CA . 18186 1 121 . 1 1 12 12 ALA CB C 13 19.382 0.034 . 1 . . . . 160 Ala CB . 18186 1 122 . 1 1 12 12 ALA N N 15 125.227 0.019 . 1 . . . . 160 Ala N . 18186 1 123 . 1 1 13 13 GLU H H 1 8.388 0.01 . 1 . . . . 161 Glu H . 18186 1 124 . 1 1 13 13 GLU HA H 1 4.229 0.012 . 1 . . . . 161 Glu HA . 18186 1 125 . 1 1 13 13 GLU HB2 H 1 2.051 0.004 . 2 . . . . 161 Glu HB2 . 18186 1 126 . 1 1 13 13 GLU HB3 H 1 1.96 0.004 . 2 . . . . 161 Glu HB3 . 18186 1 127 . 1 1 13 13 GLU HG2 H 1 2.306 0.004 . 1 . . . . 161 Glu HG2 . 18186 1 128 . 1 1 13 13 GLU HG3 H 1 2.306 0.004 . 1 . . . . 161 Glu HG3 . 18186 1 129 . 1 1 13 13 GLU C C 13 176.613 0.05 . 1 . . . . 161 Glu C . 18186 1 130 . 1 1 13 13 GLU CA C 13 56.702 0.017 . 1 . . . . 161 Glu CA . 18186 1 131 . 1 1 13 13 GLU CB C 13 30.11 0.097 . 1 . . . . 161 Glu CB . 18186 1 132 . 1 1 13 13 GLU CG C 13 36.227 0.05 . 1 . . . . 161 Glu CG . 18186 1 133 . 1 1 13 13 GLU N N 15 120.229 0.013 . 1 . . . . 161 Glu N . 18186 1 134 . 1 1 14 14 LYS H H 1 8.33 0.006 . 1 . . . . 162 Lys H . 18186 1 135 . 1 1 14 14 LYS HA H 1 4.373 0.002 . 1 . . . . 162 Lys HA . 18186 1 136 . 1 1 14 14 LYS HB2 H 1 1.869 0.004 . 2 . . . . 162 Lys HB2 . 18186 1 137 . 1 1 14 14 LYS HB3 H 1 1.731 0.004 . 2 . . . . 162 Lys HB3 . 18186 1 138 . 1 1 14 14 LYS HG2 H 1 1.443 0.007 . 1 . . . . 162 Lys HG2 . 18186 1 139 . 1 1 14 14 LYS HG3 H 1 1.443 0.007 . 1 . . . . 162 Lys HG3 . 18186 1 140 . 1 1 14 14 LYS HD2 H 1 1.766 0.004 . 2 . . . . 162 Lys HD2 . 18186 1 141 . 1 1 14 14 LYS HD3 H 1 1.648 0.004 . 2 . . . . 162 Lys HD3 . 18186 1 142 . 1 1 14 14 LYS HE2 H 1 3.012 0.002 . 2 . . . . 162 Lys HE2 . 18186 1 143 . 1 1 14 14 LYS HE3 H 1 3.01 0.004 . 2 . . . . 162 Lys HE3 . 18186 1 144 . 1 1 14 14 LYS C C 13 176.739 0.05 . 1 . . . . 162 Lys C . 18186 1 145 . 1 1 14 14 LYS CA C 13 56.252 0.086 . 1 . . . . 162 Lys CA . 18186 1 146 . 1 1 14 14 LYS CB C 13 33.105 0.029 . 1 . . . . 162 Lys CB . 18186 1 147 . 1 1 14 14 LYS CG C 13 24.754 0.054 . 1 . . . . 162 Lys CG . 18186 1 148 . 1 1 14 14 LYS CD C 13 29.057 0.007 . 1 . . . . 162 Lys CD . 18186 1 149 . 1 1 14 14 LYS CE C 13 42.125 0.05 . 1 . . . . 162 Lys CE . 18186 1 150 . 1 1 14 14 LYS N N 15 122.474 0.048 . 1 . . . . 162 Lys N . 18186 1 151 . 1 1 15 15 SER H H 1 8.413 0.002 . 1 . . . . 163 Ser H . 18186 1 152 . 1 1 15 15 SER HA H 1 4.52 0.014 . 1 . . . . 163 Ser HA . 18186 1 153 . 1 1 15 15 SER HB2 H 1 3.892 0.001 . 2 . . . . 163 Ser HB2 . 18186 1 154 . 1 1 15 15 SER HB3 H 1 3.934 0.004 . 2 . . . . 163 Ser HB3 . 18186 1 155 . 1 1 15 15 SER C C 13 174.994 0.05 . 1 . . . . 163 Ser C . 18186 1 156 . 1 1 15 15 SER CA C 13 58.346 0.064 . 1 . . . . 163 Ser CA . 18186 1 157 . 1 1 15 15 SER CB C 13 63.753 0.029 . 1 . . . . 163 Ser CB . 18186 1 158 . 1 1 15 15 SER N N 15 117.125 0.012 . 1 . . . . 163 Ser N . 18186 1 159 . 1 1 16 16 THR H H 1 8.246 0.001 . 1 . . . . 164 Thr H . 18186 1 160 . 1 1 16 16 THR HA H 1 4.378 0.003 . 1 . . . . 164 Thr HA . 18186 1 161 . 1 1 16 16 THR HB H 1 4.283 0.001 . 1 . . . . 164 Thr HB . 18186 1 162 . 1 1 16 16 THR HG21 H 1 1.218 0.003 . 1 . . . . 164 Thr HG21 . 18186 1 163 . 1 1 16 16 THR HG22 H 1 1.218 0.003 . 1 . . . . 164 Thr HG22 . 18186 1 164 . 1 1 16 16 THR HG23 H 1 1.218 0.003 . 1 . . . . 164 Thr HG23 . 18186 1 165 . 1 1 16 16 THR C C 13 174.356 0.05 . 1 . . . . 164 Thr C . 18186 1 166 . 1 1 16 16 THR CA C 13 61.834 0.074 . 1 . . . . 164 Thr CA . 18186 1 167 . 1 1 16 16 THR CB C 13 69.706 0.026 . 1 . . . . 164 Thr CB . 18186 1 168 . 1 1 16 16 THR CG2 C 13 21.578 0.051 . 1 . . . . 164 Thr CG2 . 18186 1 169 . 1 1 16 16 THR N N 15 115.57 0.011 . 1 . . . . 164 Thr N . 18186 1 170 . 1 1 17 17 ASN H H 1 8.409 0.002 . 1 . . . . 165 Asn H . 18186 1 171 . 1 1 17 17 ASN HA H 1 4.773 0.004 . 1 . . . . 165 Asn HA . 18186 1 172 . 1 1 17 17 ASN HB2 H 1 2.738 0.006 . 2 . . . . 165 Asn HB2 . 18186 1 173 . 1 1 17 17 ASN HB3 H 1 2.825 0.011 . 2 . . . . 165 Asn HB3 . 18186 1 174 . 1 1 17 17 ASN HD21 H 1 6.919 0.004 . 1 . . . . 165 Asn HD21 . 18186 1 175 . 1 1 17 17 ASN HD22 H 1 7.597 0.004 . 1 . . . . 165 Asn HD22 . 18186 1 176 . 1 1 17 17 ASN C C 13 174.816 0.05 . 1 . . . . 165 Asn C . 18186 1 177 . 1 1 17 17 ASN CA C 13 53.141 0.055 . 1 . . . . 165 Asn CA . 18186 1 178 . 1 1 17 17 ASN CB C 13 39.08 0.075 . 1 . . . . 165 Asn CB . 18186 1 179 . 1 1 17 17 ASN N N 15 120.92 0.02 . 1 . . . . 165 Asn N . 18186 1 180 . 1 1 17 17 ASN ND2 N 15 112.944 0.03 . 1 . . . . 165 Asn ND2 . 18186 1 181 . 1 1 18 18 SER H H 1 8.271 0.002 . 1 . . . . 166 Ser H . 18186 1 182 . 1 1 18 18 SER HA H 1 4.762 0.008 . 1 . . . . 166 Ser HA . 18186 1 183 . 1 1 18 18 SER HB2 H 1 3.801 0.004 . 2 . . . . 166 Ser HB2 . 18186 1 184 . 1 1 18 18 SER HB3 H 1 3.881 0.004 . 2 . . . . 166 Ser HB3 . 18186 1 185 . 1 1 18 18 SER CA C 13 56.442 0.103 . 1 . . . . 166 Ser CA . 18186 1 186 . 1 1 18 18 SER CB C 13 63.237 0.05 . 1 . . . . 166 Ser CB . 18186 1 187 . 1 1 18 18 SER N N 15 117.774 0.045 . 1 . . . . 166 Ser N . 18186 1 188 . 1 1 19 19 PRO HA H 1 4.387 0.004 . 1 . . . . 167 Pro HA . 18186 1 189 . 1 1 19 19 PRO HB2 H 1 1.879 0.004 . 2 . . . . 167 Pro HB2 . 18186 1 190 . 1 1 19 19 PRO HB3 H 1 2.263 0.004 . 2 . . . . 167 Pro HB3 . 18186 1 191 . 1 1 19 19 PRO C C 13 176.325 0.05 . 1 . . . . 167 Pro C . 18186 1 192 . 1 1 19 19 PRO CA C 13 62.723 0.079 . 1 . . . . 167 Pro CA . 18186 1 193 . 1 1 19 19 PRO CB C 13 31.989 0.06 . 1 . . . . 167 Pro CB . 18186 1 194 . 1 1 19 19 PRO CG C 13 27.271 0.05 . 1 . . . . 167 Pro CG . 18186 1 195 . 1 1 19 19 PRO CD C 13 50.403 0.05 . 1 . . . . 167 Pro CD . 18186 1 196 . 1 1 20 20 ALA H H 1 8.372 0.002 . 1 . . . . 168 Ala H . 18186 1 197 . 1 1 20 20 ALA HA H 1 4.582 0.005 . 1 . . . . 168 Ala HA . 18186 1 198 . 1 1 20 20 ALA HB1 H 1 1.362 0.005 . 1 . . . . 168 Ala HB1 . 18186 1 199 . 1 1 20 20 ALA HB2 H 1 1.362 0.005 . 1 . . . . 168 Ala HB2 . 18186 1 200 . 1 1 20 20 ALA HB3 H 1 1.362 0.005 . 1 . . . . 168 Ala HB3 . 18186 1 201 . 1 1 20 20 ALA CA C 13 50.374 0.048 . 1 . . . . 168 Ala CA . 18186 1 202 . 1 1 20 20 ALA CB C 13 18.181 0.028 . 1 . . . . 168 Ala CB . 18186 1 203 . 1 1 20 20 ALA N N 15 125.934 0.032 . 1 . . . . 168 Ala N . 18186 1 204 . 1 1 21 21 PRO HA H 1 4.42 0.016 . 1 . . . . 169 Pro HA . 18186 1 205 . 1 1 21 21 PRO HB2 H 1 1.916 0.004 . 2 . . . . 169 Pro HB2 . 18186 1 206 . 1 1 21 21 PRO HB3 H 1 2.275 0.004 . 2 . . . . 169 Pro HB3 . 18186 1 207 . 1 1 21 21 PRO HG3 H 1 2.035 0.004 . 1 . . . . 169 Pro HG3 . 18186 1 208 . 1 1 21 21 PRO HD2 H 1 3.643 0.004 . 2 . . . . 169 Pro HD2 . 18186 1 209 . 1 1 21 21 PRO HD3 H 1 3.819 0.004 . 2 . . . . 169 Pro HD3 . 18186 1 210 . 1 1 21 21 PRO C C 13 176.344 0.05 . 1 . . . . 169 Pro C . 18186 1 211 . 1 1 21 21 PRO CA C 13 62.976 0.049 . 1 . . . . 169 Pro CA . 18186 1 212 . 1 1 21 21 PRO CB C 13 32.02 0.067 . 1 . . . . 169 Pro CB . 18186 1 213 . 1 1 21 21 PRO CG C 13 27.693 0.05 . 1 . . . . 169 Pro CG . 18186 1 214 . 1 1 21 21 PRO CD C 13 50.668 0.009 . 1 . . . . 169 Pro CD . 18186 1 215 . 1 1 22 22 ALA H H 1 8.407 0.002 . 1 . . . . 170 Ala H . 18186 1 216 . 1 1 22 22 ALA HA H 1 4.584 0.003 . 1 . . . . 170 Ala HA . 18186 1 217 . 1 1 22 22 ALA HB1 H 1 1.362 0.004 . 1 . . . . 170 Ala HB1 . 18186 1 218 . 1 1 22 22 ALA HB2 H 1 1.362 0.004 . 1 . . . . 170 Ala HB2 . 18186 1 219 . 1 1 22 22 ALA HB3 H 1 1.362 0.004 . 1 . . . . 170 Ala HB3 . 18186 1 220 . 1 1 22 22 ALA CA C 13 50.424 0.034 . 1 . . . . 170 Ala CA . 18186 1 221 . 1 1 22 22 ALA CB C 13 18.143 0.01 . 1 . . . . 170 Ala CB . 18186 1 222 . 1 1 22 22 ALA N N 15 126.15 0.023 . 1 . . . . 170 Ala N . 18186 1 223 . 1 1 23 23 PRO HA H 1 4.713 0.003 . 1 . . . . 171 Pro HA . 18186 1 224 . 1 1 23 23 PRO HB2 H 1 1.92 0.001 . 2 . . . . 171 Pro HB2 . 18186 1 225 . 1 1 23 23 PRO HB3 H 1 2.366 0.004 . 2 . . . . 171 Pro HB3 . 18186 1 226 . 1 1 23 23 PRO HG3 H 1 2.046 0.004 . 1 . . . . 171 Pro HG3 . 18186 1 227 . 1 1 23 23 PRO HD2 H 1 3.826 0.002 . 2 . . . . 171 Pro HD2 . 18186 1 228 . 1 1 23 23 PRO HD3 H 1 3.647 0.001 . 2 . . . . 171 Pro HD3 . 18186 1 229 . 1 1 23 23 PRO CA C 13 61.639 0.047 . 1 . . . . 171 Pro CA . 18186 1 230 . 1 1 23 23 PRO CB C 13 31.95 0.05 . 1 . . . . 171 Pro CB . 18186 1 231 . 1 1 23 23 PRO CG C 13 27.519 0.05 . 1 . . . . 171 Pro CG . 18186 1 232 . 1 1 23 23 PRO CD C 13 50.679 0.05 . 1 . . . . 171 Pro CD . 18186 1 233 . 1 1 24 24 PRO HA H 1 4.413 0.018 . 1 . . . . 172 Pro HA . 18186 1 234 . 1 1 24 24 PRO HB2 H 1 1.922 0.008 . 2 . . . . 172 Pro HB2 . 18186 1 235 . 1 1 24 24 PRO HB3 H 1 2.31 0.005 . 2 . . . . 172 Pro HB3 . 18186 1 236 . 1 1 24 24 PRO HG2 H 1 2.033 0.004 . 1 . . . . 172 Pro HG2 . 18186 1 237 . 1 1 24 24 PRO HG3 H 1 2.033 0.004 . 1 . . . . 172 Pro HG3 . 18186 1 238 . 1 1 24 24 PRO HD2 H 1 3.707 0.003 . 2 . . . . 172 Pro HD2 . 18186 1 239 . 1 1 24 24 PRO HD3 H 1 3.824 0.001 . 2 . . . . 172 Pro HD3 . 18186 1 240 . 1 1 24 24 PRO C C 13 176.888 0.05 . 1 . . . . 172 Pro C . 18186 1 241 . 1 1 24 24 PRO CA C 13 62.937 0.059 . 1 . . . . 172 Pro CA . 18186 1 242 . 1 1 24 24 PRO CB C 13 32.074 0.072 . 1 . . . . 172 Pro CB . 18186 1 243 . 1 1 24 24 PRO CG C 13 27.369 0.002 . 1 . . . . 172 Pro CG . 18186 1 244 . 1 1 24 24 PRO CD C 13 50.386 0.008 . 1 . . . . 172 Pro CD . 18186 1 245 . 1 1 25 25 GLN H H 1 8.482 0.002 . 1 . . . A 173 GLN H . 18186 1 246 . 1 1 25 25 GLN HA H 1 4.313 0.009 . 1 . . . A 173 GLN HA . 18186 1 247 . 1 1 25 25 GLN HB2 H 1 1.986 0.002 . 2 . . . A 173 GLN HB2 . 18186 1 248 . 1 1 25 25 GLN HB3 H 1 2.081 0.004 . 2 . . . A 173 GLN HB3 . 18186 1 249 . 1 1 25 25 GLN HG2 H 1 2.391 0.004 . 1 . . . A 173 GLN HG2 . 18186 1 250 . 1 1 25 25 GLN HG3 H 1 2.391 0.004 . 1 . . . A 173 GLN HG3 . 18186 1 251 . 1 1 25 25 GLN HE21 H 1 7.603 0.004 . 1 . . . A 173 GLN HE21 . 18186 1 252 . 1 1 25 25 GLN HE22 H 1 6.925 0.004 . 1 . . . A 173 GLN HE22 . 18186 1 253 . 1 1 25 25 GLN C C 13 175.787 0.05 . 1 . . . A 173 GLN C . 18186 1 254 . 1 1 25 25 GLN CA C 13 55.701 0.06 . 1 . . . A 173 GLN CA . 18186 1 255 . 1 1 25 25 GLN CB C 13 29.882 0.027 . 1 . . . A 173 GLN CB . 18186 1 256 . 1 1 25 25 GLN CG C 13 33.788 0.05 . 1 . . . A 173 GLN CG . 18186 1 257 . 1 1 25 25 GLN N N 15 120.867 0.016 . 1 . . . A 173 GLN N . 18186 1 258 . 1 1 25 25 GLN NE2 N 15 112.731 0.001 . 1 . . . A 173 GLN NE2 . 18186 1 259 . 1 1 26 26 GLU H H 1 8.463 0.002 . 1 . . . A 174 GLU H . 18186 1 260 . 1 1 26 26 GLU HA H 1 4.422 0.012 . 1 . . . A 174 GLU HA . 18186 1 261 . 1 1 26 26 GLU HB2 H 1 1.998 0.004 . 2 . . . A 174 GLU HB2 . 18186 1 262 . 1 1 26 26 GLU HB3 H 1 2.115 0.004 . 2 . . . A 174 GLU HB3 . 18186 1 263 . 1 1 26 26 GLU HG2 H 1 2.353 0.004 . 1 . . . A 174 GLU HG2 . 18186 1 264 . 1 1 26 26 GLU HG3 H 1 2.353 0.004 . 1 . . . A 174 GLU HG3 . 18186 1 265 . 1 1 26 26 GLU C C 13 176.498 0.05 . 1 . . . A 174 GLU C . 18186 1 266 . 1 1 26 26 GLU CA C 13 55.987 0.032 . 1 . . . A 174 GLU CA . 18186 1 267 . 1 1 26 26 GLU CB C 13 30.674 0.05 . 1 . . . A 174 GLU CB . 18186 1 268 . 1 1 26 26 GLU CG C 13 36.09 0.013 . 1 . . . A 174 GLU CG . 18186 1 269 . 1 1 26 26 GLU N N 15 123.201 0.031 . 1 . . . A 174 GLU N . 18186 1 270 . 1 1 27 27 LEU H H 1 8.479 0.003 . 1 . . . A 175 LEU H . 18186 1 271 . 1 1 27 27 LEU HA H 1 4.464 0.006 . 1 . . . A 175 LEU HA . 18186 1 272 . 1 1 27 27 LEU HB2 H 1 1.409 0.007 . 2 . . . A 175 LEU HB2 . 18186 1 273 . 1 1 27 27 LEU HB3 H 1 1.736 0.005 . 2 . . . A 175 LEU HB3 . 18186 1 274 . 1 1 27 27 LEU HG H 1 1.658 0.005 . 1 . . . A 175 LEU HG . 18186 1 275 . 1 1 27 27 LEU HD11 H 1 0.77 0.004 . 2 . . . A 175 LEU HD11 . 18186 1 276 . 1 1 27 27 LEU HD12 H 1 0.77 0.004 . 2 . . . A 175 LEU HD12 . 18186 1 277 . 1 1 27 27 LEU HD13 H 1 0.77 0.004 . 2 . . . A 175 LEU HD13 . 18186 1 278 . 1 1 27 27 LEU HD21 H 1 0.767 0.003 . 2 . . . A 175 LEU HD21 . 18186 1 279 . 1 1 27 27 LEU HD22 H 1 0.767 0.003 . 2 . . . A 175 LEU HD22 . 18186 1 280 . 1 1 27 27 LEU HD23 H 1 0.767 0.003 . 2 . . . A 175 LEU HD23 . 18186 1 281 . 1 1 27 27 LEU C C 13 176.514 0.05 . 1 . . . A 175 LEU C . 18186 1 282 . 1 1 27 27 LEU CA C 13 55.039 0.072 . 1 . . . A 175 LEU CA . 18186 1 283 . 1 1 27 27 LEU CB C 13 42.868 0.064 . 1 . . . A 175 LEU CB . 18186 1 284 . 1 1 27 27 LEU CG C 13 26.937 0.06 . 1 . . . A 175 LEU CG . 18186 1 285 . 1 1 27 27 LEU CD1 C 13 25.834 0.06 . 2 . . . A 175 LEU CD1 . 18186 1 286 . 1 1 27 27 LEU CD2 C 13 23.303 0.033 . 2 . . . A 175 LEU CD2 . 18186 1 287 . 1 1 27 27 LEU N N 15 125.204 0.022 . 1 . . . A 175 LEU N . 18186 1 288 . 1 1 28 28 THR H H 1 8.363 0.002 . 1 . . . A 176 THR H . 18186 1 289 . 1 1 28 28 THR HA H 1 4.43 0.004 . 1 . . . A 176 THR HA . 18186 1 290 . 1 1 28 28 THR HB H 1 4.045 0.005 . 1 . . . A 176 THR HB . 18186 1 291 . 1 1 28 28 THR HG21 H 1 1.158 0.003 . 1 . . . A 176 THR HG21 . 18186 1 292 . 1 1 28 28 THR HG22 H 1 1.158 0.003 . 1 . . . A 176 THR HG22 . 18186 1 293 . 1 1 28 28 THR HG23 H 1 1.158 0.003 . 1 . . . A 176 THR HG23 . 18186 1 294 . 1 1 28 28 THR C C 13 173.007 0.05 . 1 . . . A 176 THR C . 18186 1 295 . 1 1 28 28 THR CA C 13 61.148 0.047 . 1 . . . A 176 THR CA . 18186 1 296 . 1 1 28 28 THR CB C 13 70.4 0.047 . 1 . . . A 176 THR CB . 18186 1 297 . 1 1 28 28 THR CG2 C 13 21.649 0.062 . 1 . . . A 176 THR CG2 . 18186 1 298 . 1 1 28 28 THR N N 15 117.26 0.047 . 1 . . . A 176 THR N . 18186 1 299 . 1 1 29 29 VAL H H 1 7.95 0.003 . 1 . . . A 177 VAL H . 18186 1 300 . 1 1 29 29 VAL HA H 1 3.604 0.006 . 1 . . . A 177 VAL HA . 18186 1 301 . 1 1 29 29 VAL HB H 1 0.156 0.009 . 1 . . . A 177 VAL HB . 18186 1 302 . 1 1 29 29 VAL HG11 H 1 -0.993 0.003 . 2 . . . A 177 VAL HG11 . 18186 1 303 . 1 1 29 29 VAL HG12 H 1 -0.993 0.003 . 2 . . . A 177 VAL HG12 . 18186 1 304 . 1 1 29 29 VAL HG13 H 1 -0.993 0.003 . 2 . . . A 177 VAL HG13 . 18186 1 305 . 1 1 29 29 VAL HG21 H 1 -0.613 0.003 . 2 . . . A 177 VAL HG21 . 18186 1 306 . 1 1 29 29 VAL HG22 H 1 -0.613 0.003 . 2 . . . A 177 VAL HG22 . 18186 1 307 . 1 1 29 29 VAL HG23 H 1 -0.613 0.003 . 2 . . . A 177 VAL HG23 . 18186 1 308 . 1 1 29 29 VAL CA C 13 59.318 0.091 . 1 . . . A 177 VAL CA . 18186 1 309 . 1 1 29 29 VAL CB C 13 33.054 0.03 . 1 . . . A 177 VAL CB . 18186 1 310 . 1 1 29 29 VAL CG1 C 13 19.403 0.009 . 2 . . . A 177 VAL CG1 . 18186 1 311 . 1 1 29 29 VAL CG2 C 13 20.387 0.014 . 2 . . . A 177 VAL CG2 . 18186 1 312 . 1 1 29 29 VAL N N 15 124.841 0.043 . 1 . . . A 177 VAL N . 18186 1 313 . 1 1 30 30 PRO HA H 1 4.797 0.008 . 1 . . . A 178 PRO HA . 18186 1 314 . 1 1 30 30 PRO HB2 H 1 2.429 0.007 . 2 . . . A 178 PRO HB2 . 18186 1 315 . 1 1 30 30 PRO HB3 H 1 1.552 0.001 . 2 . . . A 178 PRO HB3 . 18186 1 316 . 1 1 30 30 PRO HG2 H 1 1.68 0.004 . 2 . . . A 178 PRO HG2 . 18186 1 317 . 1 1 30 30 PRO HG3 H 1 1.55 0.004 . 2 . . . A 178 PRO HG3 . 18186 1 318 . 1 1 30 30 PRO HD2 H 1 3.429 0.005 . 2 . . . A 178 PRO HD2 . 18186 1 319 . 1 1 30 30 PRO HD3 H 1 2.982 0.006 . 2 . . . A 178 PRO HD3 . 18186 1 320 . 1 1 30 30 PRO C C 13 175.813 0.05 . 1 . . . A 178 PRO C . 18186 1 321 . 1 1 30 30 PRO CA C 13 60.737 0.061 . 1 . . . A 178 PRO CA . 18186 1 322 . 1 1 30 30 PRO CB C 13 28.074 0.09 . 1 . . . A 178 PRO CB . 18186 1 323 . 1 1 30 30 PRO CG C 13 27.695 0.05 . 1 . . . A 178 PRO CG . 18186 1 324 . 1 1 30 30 PRO CD C 13 49.951 0.078 . 1 . . . A 178 PRO CD . 18186 1 325 . 1 1 31 31 TRP H H 1 7.898 0.004 . 1 . . . A 179 TRP H . 18186 1 326 . 1 1 31 31 TRP HA H 1 4.179 0.007 . 1 . . . A 179 TRP HA . 18186 1 327 . 1 1 31 31 TRP HB2 H 1 3.056 0.007 . 2 . . . A 179 TRP HB2 . 18186 1 328 . 1 1 31 31 TRP HB3 H 1 3.189 0.009 . 2 . . . A 179 TRP HB3 . 18186 1 329 . 1 1 31 31 TRP HD1 H 1 7.388 0.004 . 1 . . . A 179 TRP HD1 . 18186 1 330 . 1 1 31 31 TRP HE1 H 1 10.094 0.002 . 1 . . . A 179 TRP HE1 . 18186 1 331 . 1 1 31 31 TRP HE3 H 1 7.321 0.004 . 1 . . . A 179 TRP HE3 . 18186 1 332 . 1 1 31 31 TRP HZ2 H 1 6.792 0.004 . 1 . . . A 179 TRP HZ2 . 18186 1 333 . 1 1 31 31 TRP HZ3 H 1 6.865 0.004 . 1 . . . A 179 TRP HZ3 . 18186 1 334 . 1 1 31 31 TRP HH2 H 1 6.907 0.004 . 1 . . . A 179 TRP HH2 . 18186 1 335 . 1 1 31 31 TRP C C 13 177.545 0.05 . 1 . . . A 179 TRP C . 18186 1 336 . 1 1 31 31 TRP CA C 13 60.702 0.054 . 1 . . . A 179 TRP CA . 18186 1 337 . 1 1 31 31 TRP CB C 13 30.098 0.048 . 1 . . . A 179 TRP CB . 18186 1 338 . 1 1 31 31 TRP CD1 C 13 128.893 0.05 . 1 . . . A 179 TRP CD1 . 18186 1 339 . 1 1 31 31 TRP CE3 C 13 120.191 0.05 . 1 . . . A 179 TRP CE3 . 18186 1 340 . 1 1 31 31 TRP CZ2 C 13 114.474 0.05 . 1 . . . A 179 TRP CZ2 . 18186 1 341 . 1 1 31 31 TRP CZ3 C 13 120.365 0.05 . 1 . . . A 179 TRP CZ3 . 18186 1 342 . 1 1 31 31 TRP CH2 C 13 124.034 0.05 . 1 . . . A 179 TRP CH2 . 18186 1 343 . 1 1 31 31 TRP N N 15 125.415 0.056 . 1 . . . A 179 TRP N . 18186 1 344 . 1 1 31 31 TRP NE1 N 15 130.846 0.021 . 1 . . . A 179 TRP NE1 . 18186 1 345 . 1 1 32 32 ASP H H 1 8.74 0.003 . 1 . . . A 180 ASP H . 18186 1 346 . 1 1 32 32 ASP HA H 1 4.48 0.013 . 1 . . . A 180 ASP HA . 18186 1 347 . 1 1 32 32 ASP HB3 H 1 2.666 0.008 . 1 . . . A 180 ASP HB3 . 18186 1 348 . 1 1 32 32 ASP C C 13 179.109 0.05 . 1 . . . A 180 ASP C . 18186 1 349 . 1 1 32 32 ASP CA C 13 57.553 0.111 . 1 . . . A 180 ASP CA . 18186 1 350 . 1 1 32 32 ASP CB C 13 39.449 0.062 . 1 . . . A 180 ASP CB . 18186 1 351 . 1 1 32 32 ASP N N 15 117.166 0.034 . 1 . . . A 180 ASP N . 18186 1 352 . 1 1 33 33 ASP H H 1 7.713 0.003 . 1 . . . A 181 ASP H . 18186 1 353 . 1 1 33 33 ASP HA H 1 4.493 0.004 . 1 . . . A 181 ASP HA . 18186 1 354 . 1 1 33 33 ASP HB3 H 1 2.686 0.004 . 1 . . . A 181 ASP HB3 . 18186 1 355 . 1 1 33 33 ASP C C 13 179.288 0.05 . 1 . . . A 181 ASP C . 18186 1 356 . 1 1 33 33 ASP CA C 13 57.069 0.042 . 1 . . . A 181 ASP CA . 18186 1 357 . 1 1 33 33 ASP CB C 13 40.808 0.066 . 1 . . . A 181 ASP CB . 18186 1 358 . 1 1 33 33 ASP N N 15 121.203 0.03 . 1 . . . A 181 ASP N . 18186 1 359 . 1 1 34 34 ILE H H 1 7.979 0.003 . 1 . . . A 182 ILE H . 18186 1 360 . 1 1 34 34 ILE HA H 1 3.479 0.008 . 1 . . . A 182 ILE HA . 18186 1 361 . 1 1 34 34 ILE HB H 1 2.047 0.004 . 1 . . . A 182 ILE HB . 18186 1 362 . 1 1 34 34 ILE HG12 H 1 0.688 0.007 . 2 . . . A 182 ILE HG12 . 18186 1 363 . 1 1 34 34 ILE HG13 H 1 1.597 0.006 . 2 . . . A 182 ILE HG13 . 18186 1 364 . 1 1 34 34 ILE HG21 H 1 0.853 0.004 . 1 . . . A 182 ILE HG21 . 18186 1 365 . 1 1 34 34 ILE HG22 H 1 0.853 0.004 . 1 . . . A 182 ILE HG22 . 18186 1 366 . 1 1 34 34 ILE HG23 H 1 0.853 0.004 . 1 . . . A 182 ILE HG23 . 18186 1 367 . 1 1 34 34 ILE HD11 H 1 0.372 0.004 . 1 . . . A 182 ILE HD11 . 18186 1 368 . 1 1 34 34 ILE HD12 H 1 0.372 0.004 . 1 . . . A 182 ILE HD12 . 18186 1 369 . 1 1 34 34 ILE HD13 H 1 0.372 0.004 . 1 . . . A 182 ILE HD13 . 18186 1 370 . 1 1 34 34 ILE C C 13 176.679 0.05 . 1 . . . A 182 ILE C . 18186 1 371 . 1 1 34 34 ILE CA C 13 65.867 0.084 . 1 . . . A 182 ILE CA . 18186 1 372 . 1 1 34 34 ILE CB C 13 37.745 0.074 . 1 . . . A 182 ILE CB . 18186 1 373 . 1 1 34 34 ILE CG1 C 13 30.293 0.041 . 1 . . . A 182 ILE CG1 . 18186 1 374 . 1 1 34 34 ILE CG2 C 13 16.419 0.07 . 1 . . . A 182 ILE CG2 . 18186 1 375 . 1 1 34 34 ILE CD1 C 13 13.24 0.052 . 1 . . . A 182 ILE CD1 . 18186 1 376 . 1 1 34 34 ILE N N 15 122.718 0.033 . 1 . . . A 182 ILE N . 18186 1 377 . 1 1 35 35 GLU H H 1 8.938 0.002 . 1 . . . A 183 GLU H . 18186 1 378 . 1 1 35 35 GLU HA H 1 3.856 0.004 . 1 . . . A 183 GLU HA . 18186 1 379 . 1 1 35 35 GLU HB2 H 1 2.115 0.004 . 2 . . . A 183 GLU HB2 . 18186 1 380 . 1 1 35 35 GLU HB3 H 1 2.183 0.004 . 2 . . . A 183 GLU HB3 . 18186 1 381 . 1 1 35 35 GLU C C 13 178.061 0.05 . 1 . . . A 183 GLU C . 18186 1 382 . 1 1 35 35 GLU CA C 13 61.19 0.043 . 1 . . . A 183 GLU CA . 18186 1 383 . 1 1 35 35 GLU CB C 13 29.306 0.052 . 1 . . . A 183 GLU CB . 18186 1 384 . 1 1 35 35 GLU CG C 13 36.748 0.05 . 1 . . . A 183 GLU CG . 18186 1 385 . 1 1 35 35 GLU N N 15 122.734 0.028 . 1 . . . A 183 GLU N . 18186 1 386 . 1 1 36 36 ALA H H 1 7.675 0.002 . 1 . . . A 184 ALA H . 18186 1 387 . 1 1 36 36 ALA HA H 1 4.022 0.004 . 1 . . . A 184 ALA HA . 18186 1 388 . 1 1 36 36 ALA HB1 H 1 1.524 0.005 . 1 . . . A 184 ALA HB1 . 18186 1 389 . 1 1 36 36 ALA HB2 H 1 1.524 0.005 . 1 . . . A 184 ALA HB2 . 18186 1 390 . 1 1 36 36 ALA HB3 H 1 1.524 0.005 . 1 . . . A 184 ALA HB3 . 18186 1 391 . 1 1 36 36 ALA C C 13 180.257 0.05 . 1 . . . A 184 ALA C . 18186 1 392 . 1 1 36 36 ALA CA C 13 55.378 0.062 . 1 . . . A 184 ALA CA . 18186 1 393 . 1 1 36 36 ALA CB C 13 18.118 0.063 . 1 . . . A 184 ALA CB . 18186 1 394 . 1 1 36 36 ALA N N 15 119.761 0.057 . 1 . . . A 184 ALA N . 18186 1 395 . 1 1 37 37 LEU H H 1 7.563 0.004 . 1 . . . A 185 LEU H . 18186 1 396 . 1 1 37 37 LEU HA H 1 4.168 0.007 . 1 . . . A 185 LEU HA . 18186 1 397 . 1 1 37 37 LEU HB2 H 1 1.979 0.004 . 2 . . . A 185 LEU HB2 . 18186 1 398 . 1 1 37 37 LEU HB3 H 1 1.741 0.004 . 2 . . . A 185 LEU HB3 . 18186 1 399 . 1 1 37 37 LEU HG H 1 1.665 0.004 . 1 . . . A 185 LEU HG . 18186 1 400 . 1 1 37 37 LEU HD11 H 1 0.838 0.003 . 2 . . . A 185 LEU HD11 . 18186 1 401 . 1 1 37 37 LEU HD12 H 1 0.838 0.003 . 2 . . . A 185 LEU HD12 . 18186 1 402 . 1 1 37 37 LEU HD13 H 1 0.838 0.003 . 2 . . . A 185 LEU HD13 . 18186 1 403 . 1 1 37 37 LEU HD21 H 1 0.72 0.013 . 2 . . . A 185 LEU HD21 . 18186 1 404 . 1 1 37 37 LEU HD22 H 1 0.72 0.013 . 2 . . . A 185 LEU HD22 . 18186 1 405 . 1 1 37 37 LEU HD23 H 1 0.72 0.013 . 2 . . . A 185 LEU HD23 . 18186 1 406 . 1 1 37 37 LEU C C 13 179.866 0.05 . 1 . . . A 185 LEU C . 18186 1 407 . 1 1 37 37 LEU CA C 13 58.236 0.064 . 1 . . . A 185 LEU CA . 18186 1 408 . 1 1 37 37 LEU CB C 13 41.824 0.027 . 1 . . . A 185 LEU CB . 18186 1 409 . 1 1 37 37 LEU CG C 13 27.088 0.05 . 1 . . . A 185 LEU CG . 18186 1 410 . 1 1 37 37 LEU CD1 C 13 26.114 0.023 . 2 . . . A 185 LEU CD1 . 18186 1 411 . 1 1 37 37 LEU CD2 C 13 25.971 0.044 . 2 . . . A 185 LEU CD2 . 18186 1 412 . 1 1 37 37 LEU N N 15 120.85 0.026 . 1 . . . A 185 LEU N . 18186 1 413 . 1 1 38 38 LEU H H 1 8.633 0.002 . 1 . . . A 186 LEU H . 18186 1 414 . 1 1 38 38 LEU HA H 1 3.677 0.004 . 1 . . . A 186 LEU HA . 18186 1 415 . 1 1 38 38 LEU HB2 H 1 1.244 0.007 . 2 . . . A 186 LEU HB2 . 18186 1 416 . 1 1 38 38 LEU HB3 H 1 2.208 0.006 . 2 . . . A 186 LEU HB3 . 18186 1 417 . 1 1 38 38 LEU HG H 1 2.043 0.004 . 1 . . . A 186 LEU HG . 18186 1 418 . 1 1 38 38 LEU HD11 H 1 0.577 0.006 . 2 . . . A 186 LEU HD11 . 18186 1 419 . 1 1 38 38 LEU HD12 H 1 0.577 0.006 . 2 . . . A 186 LEU HD12 . 18186 1 420 . 1 1 38 38 LEU HD13 H 1 0.577 0.006 . 2 . . . A 186 LEU HD13 . 18186 1 421 . 1 1 38 38 LEU HD21 H 1 0.869 0.003 . 2 . . . A 186 LEU HD21 . 18186 1 422 . 1 1 38 38 LEU HD22 H 1 0.869 0.003 . 2 . . . A 186 LEU HD22 . 18186 1 423 . 1 1 38 38 LEU HD23 H 1 0.869 0.003 . 2 . . . A 186 LEU HD23 . 18186 1 424 . 1 1 38 38 LEU C C 13 178.449 0.05 . 1 . . . A 186 LEU C . 18186 1 425 . 1 1 38 38 LEU CA C 13 57.844 0.041 . 1 . . . A 186 LEU CA . 18186 1 426 . 1 1 38 38 LEU CB C 13 41.641 0.027 . 1 . . . A 186 LEU CB . 18186 1 427 . 1 1 38 38 LEU CG C 13 26.163 0.05 . 1 . . . A 186 LEU CG . 18186 1 428 . 1 1 38 38 LEU CD1 C 13 22.252 0.031 . 2 . . . A 186 LEU CD1 . 18186 1 429 . 1 1 38 38 LEU CD2 C 13 27.342 0.056 . 2 . . . A 186 LEU CD2 . 18186 1 430 . 1 1 38 38 LEU N N 15 120.391 0.053 . 1 . . . A 186 LEU N . 18186 1 431 . 1 1 39 39 LYS H H 1 8.641 0.002 . 1 . . . A 187 LYS H . 18186 1 432 . 1 1 39 39 LYS HA H 1 3.778 0.005 . 1 . . . A 187 LYS HA . 18186 1 433 . 1 1 39 39 LYS HB2 H 1 1.955 0.004 . 1 . . . A 187 LYS HB2 . 18186 1 434 . 1 1 39 39 LYS HB3 H 1 1.955 0.004 . 1 . . . A 187 LYS HB3 . 18186 1 435 . 1 1 39 39 LYS HG2 H 1 1.475 0.008 . 2 . . . A 187 LYS HG2 . 18186 1 436 . 1 1 39 39 LYS HG3 H 1 1.734 0.015 . 2 . . . A 187 LYS HG3 . 18186 1 437 . 1 1 39 39 LYS HD3 H 1 1.741 0.004 . 1 . . . A 187 LYS HD3 . 18186 1 438 . 1 1 39 39 LYS HE2 H 1 2.933 0.004 . 2 . . . A 187 LYS HE2 . 18186 1 439 . 1 1 39 39 LYS HE3 H 1 3.008 0.004 . 2 . . . A 187 LYS HE3 . 18186 1 440 . 1 1 39 39 LYS C C 13 178.295 0.05 . 1 . . . A 187 LYS C . 18186 1 441 . 1 1 39 39 LYS CA C 13 60.595 0.034 . 1 . . . A 187 LYS CA . 18186 1 442 . 1 1 39 39 LYS CB C 13 32.354 0.003 . 1 . . . A 187 LYS CB . 18186 1 443 . 1 1 39 39 LYS CG C 13 26.563 0.07 . 1 . . . A 187 LYS CG . 18186 1 444 . 1 1 39 39 LYS CD C 13 29.868 0.003 . 1 . . . A 187 LYS CD . 18186 1 445 . 1 1 39 39 LYS CE C 13 41.936 0.05 . 1 . . . A 187 LYS CE . 18186 1 446 . 1 1 39 39 LYS N N 15 119.67 0.038 . 1 . . . A 187 LYS N . 18186 1 447 . 1 1 40 40 ASN H H 1 7.411 0.004 . 1 . . . A 188 ASN H . 18186 1 448 . 1 1 40 40 ASN HA H 1 4.529 0.008 . 1 . . . A 188 ASN HA . 18186 1 449 . 1 1 40 40 ASN HB2 H 1 2.881 0.004 . 2 . . . A 188 ASN HB2 . 18186 1 450 . 1 1 40 40 ASN HB3 H 1 2.919 0.002 . 2 . . . A 188 ASN HB3 . 18186 1 451 . 1 1 40 40 ASN HD21 H 1 6.894 0.004 . 1 . . . A 188 ASN HD21 . 18186 1 452 . 1 1 40 40 ASN HD22 H 1 7.642 0.004 . 1 . . . A 188 ASN HD22 . 18186 1 453 . 1 1 40 40 ASN C C 13 177.759 0.05 . 1 . . . A 188 ASN C . 18186 1 454 . 1 1 40 40 ASN CA C 13 55.888 0.091 . 1 . . . A 188 ASN CA . 18186 1 455 . 1 1 40 40 ASN CB C 13 38.679 0.075 . 1 . . . A 188 ASN CB . 18186 1 456 . 1 1 40 40 ASN N N 15 115.677 0.049 . 1 . . . A 188 ASN N . 18186 1 457 . 1 1 40 40 ASN ND2 N 15 113.298 0.143 . 1 . . . A 188 ASN ND2 . 18186 1 458 . 1 1 41 41 ASN H H 1 8.367 0.003 . 1 . . . A 189 ASN H . 18186 1 459 . 1 1 41 41 ASN HA H 1 4.279 0.004 . 1 . . . A 189 ASN HA . 18186 1 460 . 1 1 41 41 ASN HB2 H 1 2.436 0.002 . 2 . . . A 189 ASN HB2 . 18186 1 461 . 1 1 41 41 ASN HB3 H 1 2.358 0.003 . 2 . . . A 189 ASN HB3 . 18186 1 462 . 1 1 41 41 ASN HD21 H 1 5.894 0.004 . 1 . . . A 189 ASN HD21 . 18186 1 463 . 1 1 41 41 ASN HD22 H 1 7.192 0.001 . 1 . . . A 189 ASN HD22 . 18186 1 464 . 1 1 41 41 ASN C C 13 176.175 0.05 . 1 . . . A 189 ASN C . 18186 1 465 . 1 1 41 41 ASN CA C 13 56.664 0.071 . 1 . . . A 189 ASN CA . 18186 1 466 . 1 1 41 41 ASN CB C 13 39.68 0.044 . 1 . . . A 189 ASN CB . 18186 1 467 . 1 1 41 41 ASN N N 15 119.819 0.085 . 1 . . . A 189 ASN N . 18186 1 468 . 1 1 41 41 ASN ND2 N 15 110.917 0.02 . 1 . . . A 189 ASN ND2 . 18186 1 469 . 1 1 42 42 PHE H H 1 8.424 0.003 . 1 . . . A 190 PHE H . 18186 1 470 . 1 1 42 42 PHE HA H 1 4.96 0.002 . 1 . . . A 190 PHE HA . 18186 1 471 . 1 1 42 42 PHE HB2 H 1 2.845 0.004 . 2 . . . A 190 PHE HB2 . 18186 1 472 . 1 1 42 42 PHE HB3 H 1 3.59 0.003 . 2 . . . A 190 PHE HB3 . 18186 1 473 . 1 1 42 42 PHE HD1 H 1 7.27 0.004 . 3 . . . A 190 PHE HD1 . 18186 1 474 . 1 1 42 42 PHE HD2 H 1 7.27 0.004 . 3 . . . A 190 PHE HD2 . 18186 1 475 . 1 1 42 42 PHE HE1 H 1 7.277 0.004 . 3 . . . A 190 PHE HE1 . 18186 1 476 . 1 1 42 42 PHE HE2 H 1 7.277 0.004 . 3 . . . A 190 PHE HE2 . 18186 1 477 . 1 1 42 42 PHE HZ H 1 7.296 0.004 . 1 . . . A 190 PHE HZ . 18186 1 478 . 1 1 42 42 PHE C C 13 175.606 0.05 . 1 . . . A 190 PHE C . 18186 1 479 . 1 1 42 42 PHE CA C 13 55.918 0.033 . 1 . . . A 190 PHE CA . 18186 1 480 . 1 1 42 42 PHE CB C 13 37.143 0.054 . 1 . . . A 190 PHE CB . 18186 1 481 . 1 1 42 42 PHE CD1 C 13 130.79 0.05 . 3 . . . A 190 PHE CD1 . 18186 1 482 . 1 1 42 42 PHE CD2 C 13 130.79 0.05 . 3 . . . A 190 PHE CD2 . 18186 1 483 . 1 1 42 42 PHE CE1 C 13 131.466 0.05 . 3 . . . A 190 PHE CE1 . 18186 1 484 . 1 1 42 42 PHE CE2 C 13 131.466 0.05 . 3 . . . A 190 PHE CE2 . 18186 1 485 . 1 1 42 42 PHE CZ C 13 128.868 0.05 . 1 . . . A 190 PHE CZ . 18186 1 486 . 1 1 42 42 PHE N N 15 115.91 0.025 . 1 . . . A 190 PHE N . 18186 1 487 . 1 1 43 43 GLU H H 1 7.813 0.003 . 1 . . . A 191 GLU H . 18186 1 488 . 1 1 43 43 GLU HA H 1 4.003 0.003 . 1 . . . A 191 GLU HA . 18186 1 489 . 1 1 43 43 GLU HB2 H 1 2.067 0.005 . 2 . . . A 191 GLU HB2 . 18186 1 490 . 1 1 43 43 GLU HB3 H 1 2.155 0.012 . 2 . . . A 191 GLU HB3 . 18186 1 491 . 1 1 43 43 GLU HG2 H 1 2.242 0.005 . 1 . . . A 191 GLU HG2 . 18186 1 492 . 1 1 43 43 GLU HG3 H 1 2.242 0.005 . 1 . . . A 191 GLU HG3 . 18186 1 493 . 1 1 43 43 GLU C C 13 176.533 0.05 . 1 . . . A 191 GLU C . 18186 1 494 . 1 1 43 43 GLU CA C 13 57.986 0.025 . 1 . . . A 191 GLU CA . 18186 1 495 . 1 1 43 43 GLU CB C 13 27.992 0.037 . 1 . . . A 191 GLU CB . 18186 1 496 . 1 1 43 43 GLU CG C 13 36.45 0.055 . 1 . . . A 191 GLU CG . 18186 1 497 . 1 1 43 43 GLU N N 15 119.788 0.045 . 1 . . . A 191 GLU N . 18186 1 498 . 1 1 44 44 ASN H H 1 9.162 0.002 . 1 . . . A 192 ASN H . 18186 1 499 . 1 1 44 44 ASN HA H 1 4.257 0.005 . 1 . . . A 192 ASN HA . 18186 1 500 . 1 1 44 44 ASN HB2 H 1 2.885 0.01 . 2 . . . A 192 ASN HB2 . 18186 1 501 . 1 1 44 44 ASN HB3 H 1 3.087 0.007 . 2 . . . A 192 ASN HB3 . 18186 1 502 . 1 1 44 44 ASN HD21 H 1 6.897 0.004 . 1 . . . A 192 ASN HD21 . 18186 1 503 . 1 1 44 44 ASN HD22 H 1 7.614 0.004 . 1 . . . A 192 ASN HD22 . 18186 1 504 . 1 1 44 44 ASN C C 13 174.399 0.05 . 1 . . . A 192 ASN C . 18186 1 505 . 1 1 44 44 ASN CA C 13 54.532 0.058 . 1 . . . A 192 ASN CA . 18186 1 506 . 1 1 44 44 ASN CB C 13 37.989 0.028 . 1 . . . A 192 ASN CB . 18186 1 507 . 1 1 44 44 ASN N N 15 111.889 0.042 . 1 . . . A 192 ASN N . 18186 1 508 . 1 1 44 44 ASN ND2 N 15 113.111 0.001 . 1 . . . A 192 ASN ND2 . 18186 1 509 . 1 1 45 45 ASP H H 1 7.571 0.003 . 1 . . . A 193 ASP H . 18186 1 510 . 1 1 45 45 ASP HA H 1 4.773 0.001 . 1 . . . A 193 ASP HA . 18186 1 511 . 1 1 45 45 ASP HB2 H 1 3.033 0.008 . 2 . . . A 193 ASP HB2 . 18186 1 512 . 1 1 45 45 ASP HB3 H 1 2.654 0.007 . 2 . . . A 193 ASP HB3 . 18186 1 513 . 1 1 45 45 ASP C C 13 175.994 0.05 . 1 . . . A 193 ASP C . 18186 1 514 . 1 1 45 45 ASP CA C 13 53.393 0.071 . 1 . . . A 193 ASP CA . 18186 1 515 . 1 1 45 45 ASP CB C 13 40.525 0.092 . 1 . . . A 193 ASP CB . 18186 1 516 . 1 1 45 45 ASP N N 15 118.609 0.047 . 1 . . . A 193 ASP N . 18186 1 517 . 1 1 46 46 GLN H H 1 8.483 0.002 . 1 . . . A 194 GLN H . 18186 1 518 . 1 1 46 46 GLN HA H 1 3.947 0.008 . 1 . . . A 194 GLN HA . 18186 1 519 . 1 1 46 46 GLN HB2 H 1 2.093 0.004 . 2 . . . A 194 GLN HB2 . 18186 1 520 . 1 1 46 46 GLN HB3 H 1 2.15 0.004 . 2 . . . A 194 GLN HB3 . 18186 1 521 . 1 1 46 46 GLN HG2 H 1 2.445 0.003 . 2 . . . A 194 GLN HG2 . 18186 1 522 . 1 1 46 46 GLN HG3 H 1 2.527 0.004 . 2 . . . A 194 GLN HG3 . 18186 1 523 . 1 1 46 46 GLN HE21 H 1 7.478 0.001 . 1 . . . A 194 GLN HE21 . 18186 1 524 . 1 1 46 46 GLN HE22 H 1 6.806 0.002 . 1 . . . A 194 GLN HE22 . 18186 1 525 . 1 1 46 46 GLN C C 13 178.265 0.05 . 1 . . . A 194 GLN C . 18186 1 526 . 1 1 46 46 GLN CA C 13 58.622 0.044 . 1 . . . A 194 GLN CA . 18186 1 527 . 1 1 46 46 GLN CB C 13 28.41 0.094 . 1 . . . A 194 GLN CB . 18186 1 528 . 1 1 46 46 GLN CG C 13 33.944 0.032 . 1 . . . A 194 GLN CG . 18186 1 529 . 1 1 46 46 GLN N N 15 124.969 0.047 . 1 . . . A 194 GLN N . 18186 1 530 . 1 1 46 46 GLN NE2 N 15 111.426 0.018 . 1 . . . A 194 GLN NE2 . 18186 1 531 . 1 1 47 47 ALA H H 1 8.259 0.004 . 1 . . . A 195 ALA H . 18186 1 532 . 1 1 47 47 ALA HA H 1 4.118 0.005 . 1 . . . A 195 ALA HA . 18186 1 533 . 1 1 47 47 ALA HB1 H 1 1.473 0.005 . 1 . . . A 195 ALA HB1 . 18186 1 534 . 1 1 47 47 ALA HB2 H 1 1.473 0.005 . 1 . . . A 195 ALA HB2 . 18186 1 535 . 1 1 47 47 ALA HB3 H 1 1.473 0.005 . 1 . . . A 195 ALA HB3 . 18186 1 536 . 1 1 47 47 ALA C C 13 180.158 0.05 . 1 . . . A 195 ALA C . 18186 1 537 . 1 1 47 47 ALA CA C 13 55.047 0.053 . 1 . . . A 195 ALA CA . 18186 1 538 . 1 1 47 47 ALA CB C 13 17.99 0.046 . 1 . . . A 195 ALA CB . 18186 1 539 . 1 1 47 47 ALA N N 15 122.283 0.047 . 1 . . . A 195 ALA N . 18186 1 540 . 1 1 48 48 ALA H H 1 7.576 0.003 . 1 . . . A 196 ALA H . 18186 1 541 . 1 1 48 48 ALA HA H 1 3.885 0.004 . 1 . . . A 196 ALA HA . 18186 1 542 . 1 1 48 48 ALA HB1 H 1 0.994 0.004 . 1 . . . A 196 ALA HB1 . 18186 1 543 . 1 1 48 48 ALA HB2 H 1 0.994 0.004 . 1 . . . A 196 ALA HB2 . 18186 1 544 . 1 1 48 48 ALA HB3 H 1 0.994 0.004 . 1 . . . A 196 ALA HB3 . 18186 1 545 . 1 1 48 48 ALA C C 13 179.094 0.05 . 1 . . . A 196 ALA C . 18186 1 546 . 1 1 48 48 ALA CA C 13 54.761 0.059 . 1 . . . A 196 ALA CA . 18186 1 547 . 1 1 48 48 ALA CB C 13 18.09 0.036 . 1 . . . A 196 ALA CB . 18186 1 548 . 1 1 48 48 ALA N N 15 122.453 0.019 . 1 . . . A 196 ALA N . 18186 1 549 . 1 1 49 49 VAL H H 1 7.635 0.003 . 1 . . . A 197 VAL H . 18186 1 550 . 1 1 49 49 VAL HA H 1 3.262 0.005 . 1 . . . A 197 VAL HA . 18186 1 551 . 1 1 49 49 VAL HB H 1 2.147 0.006 . 1 . . . A 197 VAL HB . 18186 1 552 . 1 1 49 49 VAL HG11 H 1 0.983 0.002 . 2 . . . A 197 VAL HG11 . 18186 1 553 . 1 1 49 49 VAL HG12 H 1 0.983 0.002 . 2 . . . A 197 VAL HG12 . 18186 1 554 . 1 1 49 49 VAL HG13 H 1 0.983 0.002 . 2 . . . A 197 VAL HG13 . 18186 1 555 . 1 1 49 49 VAL HG21 H 1 1.034 0.002 . 2 . . . A 197 VAL HG21 . 18186 1 556 . 1 1 49 49 VAL HG22 H 1 1.034 0.002 . 2 . . . A 197 VAL HG22 . 18186 1 557 . 1 1 49 49 VAL HG23 H 1 1.034 0.002 . 2 . . . A 197 VAL HG23 . 18186 1 558 . 1 1 49 49 VAL C C 13 177.538 0.05 . 1 . . . A 197 VAL C . 18186 1 559 . 1 1 49 49 VAL CA C 13 67.33 0.041 . 1 . . . A 197 VAL CA . 18186 1 560 . 1 1 49 49 VAL CB C 13 32.065 0.072 . 1 . . . A 197 VAL CB . 18186 1 561 . 1 1 49 49 VAL CG1 C 13 21.981 0.045 . 2 . . . A 197 VAL CG1 . 18186 1 562 . 1 1 49 49 VAL CG2 C 13 23.546 0.034 . 2 . . . A 197 VAL CG2 . 18186 1 563 . 1 1 49 49 VAL N N 15 115.834 0.042 . 1 . . . A 197 VAL N . 18186 1 564 . 1 1 50 50 ARG H H 1 8.022 0.003 . 1 . . . A 198 ARG H . 18186 1 565 . 1 1 50 50 ARG HA H 1 3.966 0.003 . 1 . . . A 198 ARG HA . 18186 1 566 . 1 1 50 50 ARG HB2 H 1 1.933 0.004 . 2 . . . A 198 ARG HB2 . 18186 1 567 . 1 1 50 50 ARG HB3 H 1 2.037 0.004 . 2 . . . A 198 ARG HB3 . 18186 1 568 . 1 1 50 50 ARG HG2 H 1 1.654 0.009 . 2 . . . A 198 ARG HG2 . 18186 1 569 . 1 1 50 50 ARG HG3 H 1 1.717 0.008 . 2 . . . A 198 ARG HG3 . 18186 1 570 . 1 1 50 50 ARG HD3 H 1 3.212 0.003 . 1 . . . A 198 ARG HD3 . 18186 1 571 . 1 1 50 50 ARG C C 13 178.504 0.05 . 1 . . . A 198 ARG C . 18186 1 572 . 1 1 50 50 ARG CA C 13 59.205 0.035 . 1 . . . A 198 ARG CA . 18186 1 573 . 1 1 50 50 ARG CB C 13 29.917 0.031 . 1 . . . A 198 ARG CB . 18186 1 574 . 1 1 50 50 ARG CG C 13 26.691 0.048 . 1 . . . A 198 ARG CG . 18186 1 575 . 1 1 50 50 ARG CD C 13 43.36 0.077 . 1 . . . A 198 ARG CD . 18186 1 576 . 1 1 50 50 ARG N N 15 117.335 0.047 . 1 . . . A 198 ARG N . 18186 1 577 . 1 1 51 51 GLN H H 1 7.849 0.003 . 1 . . . A 199 GLN H . 18186 1 578 . 1 1 51 51 GLN HA H 1 4.079 0.003 . 1 . . . A 199 GLN HA . 18186 1 579 . 1 1 51 51 GLN HB2 H 1 2.141 0.004 . 2 . . . A 199 GLN HB2 . 18186 1 580 . 1 1 51 51 GLN HB3 H 1 2.197 0.004 . 2 . . . A 199 GLN HB3 . 18186 1 581 . 1 1 51 51 GLN HG2 H 1 2.321 0.003 . 2 . . . A 199 GLN HG2 . 18186 1 582 . 1 1 51 51 GLN HG3 H 1 2.522 0.001 . 2 . . . A 199 GLN HG3 . 18186 1 583 . 1 1 51 51 GLN HE21 H 1 6.854 0.001 . 1 . . . A 199 GLN HE21 . 18186 1 584 . 1 1 51 51 GLN HE22 H 1 7.241 0.001 . 1 . . . A 199 GLN HE22 . 18186 1 585 . 1 1 51 51 GLN C C 13 179.594 0.05 . 1 . . . A 199 GLN C . 18186 1 586 . 1 1 51 51 GLN CA C 13 59.209 0.085 . 1 . . . A 199 GLN CA . 18186 1 587 . 1 1 51 51 GLN CB C 13 29.186 0.033 . 1 . . . A 199 GLN CB . 18186 1 588 . 1 1 51 51 GLN CG C 13 34.544 0.058 . 1 . . . A 199 GLN CG . 18186 1 589 . 1 1 51 51 GLN N N 15 117.513 0.042 . 1 . . . A 199 GLN N . 18186 1 590 . 1 1 51 51 GLN NE2 N 15 110.646 0.023 . 1 . . . A 199 GLN NE2 . 18186 1 591 . 1 1 52 52 VAL H H 1 8.189 0.003 . 1 . . . A 200 VAL H . 18186 1 592 . 1 1 52 52 VAL HA H 1 3.984 0.006 . 1 . . . A 200 VAL HA . 18186 1 593 . 1 1 52 52 VAL HB H 1 2.218 0.002 . 1 . . . A 200 VAL HB . 18186 1 594 . 1 1 52 52 VAL HG11 H 1 1.203 0.004 . 2 . . . A 200 VAL HG11 . 18186 1 595 . 1 1 52 52 VAL HG12 H 1 1.203 0.004 . 2 . . . A 200 VAL HG12 . 18186 1 596 . 1 1 52 52 VAL HG13 H 1 1.203 0.004 . 2 . . . A 200 VAL HG13 . 18186 1 597 . 1 1 52 52 VAL HG21 H 1 0.978 0.003 . 2 . . . A 200 VAL HG21 . 18186 1 598 . 1 1 52 52 VAL HG22 H 1 0.978 0.003 . 2 . . . A 200 VAL HG22 . 18186 1 599 . 1 1 52 52 VAL HG23 H 1 0.978 0.003 . 2 . . . A 200 VAL HG23 . 18186 1 600 . 1 1 52 52 VAL C C 13 177.885 0.05 . 1 . . . A 200 VAL C . 18186 1 601 . 1 1 52 52 VAL CA C 13 67.197 0.044 . 1 . . . A 200 VAL CA . 18186 1 602 . 1 1 52 52 VAL CB C 13 31.849 0.093 . 1 . . . A 200 VAL CB . 18186 1 603 . 1 1 52 52 VAL CG1 C 13 24.432 0.023 . 2 . . . A 200 VAL CG1 . 18186 1 604 . 1 1 52 52 VAL CG2 C 13 23.333 0.035 . 2 . . . A 200 VAL CG2 . 18186 1 605 . 1 1 52 52 VAL N N 15 120.041 0.049 . 1 . . . A 200 VAL N . 18186 1 606 . 1 1 53 53 MET H H 1 8.824 0.004 . 1 . . . A 201 MET H . 18186 1 607 . 1 1 53 53 MET HA H 1 4.384 0.006 . 1 . . . A 201 MET HA . 18186 1 608 . 1 1 53 53 MET HB2 H 1 1.727 0.004 . 2 . . . A 201 MET HB2 . 18186 1 609 . 1 1 53 53 MET HB3 H 1 1.638 0.004 . 2 . . . A 201 MET HB3 . 18186 1 610 . 1 1 53 53 MET HG2 H 1 2.299 0.004 . 2 . . . A 201 MET HG2 . 18186 1 611 . 1 1 53 53 MET HG3 H 1 1.918 0.004 . 2 . . . A 201 MET HG3 . 18186 1 612 . 1 1 53 53 MET HE1 H 1 2.152 0.001 . 1 . . . A 201 MET HE1 . 18186 1 613 . 1 1 53 53 MET HE2 H 1 2.152 0.001 . 1 . . . A 201 MET HE2 . 18186 1 614 . 1 1 53 53 MET HE3 H 1 2.152 0.001 . 1 . . . A 201 MET HE3 . 18186 1 615 . 1 1 53 53 MET C C 13 178.909 0.05 . 1 . . . A 201 MET C . 18186 1 616 . 1 1 53 53 MET CA C 13 56.727 0.051 . 1 . . . A 201 MET CA . 18186 1 617 . 1 1 53 53 MET CB C 13 30.041 0.05 . 1 . . . A 201 MET CB . 18186 1 618 . 1 1 53 53 MET CG C 13 32.572 0.05 . 1 . . . A 201 MET CG . 18186 1 619 . 1 1 53 53 MET CE C 13 16.831 0.024 . 1 . . . A 201 MET CE . 18186 1 620 . 1 1 53 53 MET N N 15 118.36 0.032 . 1 . . . A 201 MET N . 18186 1 621 . 1 1 54 54 GLU H H 1 8.61 0.002 . 1 . . . A 202 GLU H . 18186 1 622 . 1 1 54 54 GLU HA H 1 3.971 0.012 . 1 . . . A 202 GLU HA . 18186 1 623 . 1 1 54 54 GLU HB2 H 1 2.126 0.004 . 2 . . . A 202 GLU HB2 . 18186 1 624 . 1 1 54 54 GLU HB3 H 1 1.986 0.004 . 2 . . . A 202 GLU HB3 . 18186 1 625 . 1 1 54 54 GLU HG2 H 1 2.474 0.003 . 2 . . . A 202 GLU HG2 . 18186 1 626 . 1 1 54 54 GLU HG3 H 1 2.216 0.002 . 2 . . . A 202 GLU HG3 . 18186 1 627 . 1 1 54 54 GLU C C 13 179.317 0.05 . 1 . . . A 202 GLU C . 18186 1 628 . 1 1 54 54 GLU CA C 13 59.753 0.081 . 1 . . . A 202 GLU CA . 18186 1 629 . 1 1 54 54 GLU CB C 13 29.433 0.081 . 1 . . . A 202 GLU CB . 18186 1 630 . 1 1 54 54 GLU CG C 13 36.903 0.057 . 1 . . . A 202 GLU CG . 18186 1 631 . 1 1 54 54 GLU N N 15 117.888 0.054 . 1 . . . A 202 GLU N . 18186 1 632 . 1 1 55 55 ARG H H 1 7.585 0.003 . 1 . . . A 203 ARG H . 18186 1 633 . 1 1 55 55 ARG HA H 1 4.137 0.01 . 1 . . . A 203 ARG HA . 18186 1 634 . 1 1 55 55 ARG HB2 H 1 1.931 0.004 . 2 . . . A 203 ARG HB2 . 18186 1 635 . 1 1 55 55 ARG HB3 H 1 1.997 0.005 . 2 . . . A 203 ARG HB3 . 18186 1 636 . 1 1 55 55 ARG HG2 H 1 1.611 0.011 . 2 . . . A 203 ARG HG2 . 18186 1 637 . 1 1 55 55 ARG HG3 H 1 0.982 0.018 . 2 . . . A 203 ARG HG3 . 18186 1 638 . 1 1 55 55 ARG HD2 H 1 1.575 0.018 . 2 . . . A 203 ARG HD2 . 18186 1 639 . 1 1 55 55 ARG HD3 H 1 2.571 0.005 . 2 . . . A 203 ARG HD3 . 18186 1 640 . 1 1 55 55 ARG HE H 1 5.5 0.002 . 1 . . . A 203 ARG HE . 18186 1 641 . 1 1 55 55 ARG C C 13 178.586 0.05 . 1 . . . A 203 ARG C . 18186 1 642 . 1 1 55 55 ARG CA C 13 59.981 0.038 . 1 . . . A 203 ARG CA . 18186 1 643 . 1 1 55 55 ARG CB C 13 29.915 0.015 . 1 . . . A 203 ARG CB . 18186 1 644 . 1 1 55 55 ARG CG C 13 27.613 0.044 . 1 . . . A 203 ARG CG . 18186 1 645 . 1 1 55 55 ARG CD C 13 43.152 0.074 . 1 . . . A 203 ARG CD . 18186 1 646 . 1 1 55 55 ARG N N 15 120.547 0.043 . 1 . . . A 203 ARG N . 18186 1 647 . 1 1 56 56 LEU H H 1 9.15 0.003 . 1 . . . A 204 LEU H . 18186 1 648 . 1 1 56 56 LEU HA H 1 4.741 0.009 . 1 . . . A 204 LEU HA . 18186 1 649 . 1 1 56 56 LEU HB2 H 1 2.488 0.004 . 2 . . . A 204 LEU HB2 . 18186 1 650 . 1 1 56 56 LEU HB3 H 1 1.848 0.007 . 2 . . . A 204 LEU HB3 . 18186 1 651 . 1 1 56 56 LEU HG H 1 2.39 0.006 . 1 . . . A 204 LEU HG . 18186 1 652 . 1 1 56 56 LEU HD11 H 1 1.291 0.003 . 2 . . . A 204 LEU HD11 . 18186 1 653 . 1 1 56 56 LEU HD12 H 1 1.291 0.003 . 2 . . . A 204 LEU HD12 . 18186 1 654 . 1 1 56 56 LEU HD13 H 1 1.291 0.003 . 2 . . . A 204 LEU HD13 . 18186 1 655 . 1 1 56 56 LEU HD21 H 1 0.963 0.005 . 2 . . . A 204 LEU HD21 . 18186 1 656 . 1 1 56 56 LEU HD22 H 1 0.963 0.005 . 2 . . . A 204 LEU HD22 . 18186 1 657 . 1 1 56 56 LEU HD23 H 1 0.963 0.005 . 2 . . . A 204 LEU HD23 . 18186 1 658 . 1 1 56 56 LEU C C 13 180.65 0.05 . 1 . . . A 204 LEU C . 18186 1 659 . 1 1 56 56 LEU CA C 13 58.247 0.105 . 1 . . . A 204 LEU CA . 18186 1 660 . 1 1 56 56 LEU CB C 13 43.834 0.085 . 1 . . . A 204 LEU CB . 18186 1 661 . 1 1 56 56 LEU CG C 13 26.811 0.123 . 1 . . . A 204 LEU CG . 18186 1 662 . 1 1 56 56 LEU CD1 C 13 25.375 0.031 . 2 . . . A 204 LEU CD1 . 18186 1 663 . 1 1 56 56 LEU CD2 C 13 26.697 0.061 . 2 . . . A 204 LEU CD2 . 18186 1 664 . 1 1 56 56 LEU N N 15 119.246 0.035 . 1 . . . A 204 LEU N . 18186 1 665 . 1 1 57 57 GLN H H 1 8.529 0.003 . 1 . . . A 205 GLN H . 18186 1 666 . 1 1 57 57 GLN HA H 1 3.836 0.006 . 1 . . . A 205 GLN HA . 18186 1 667 . 1 1 57 57 GLN HB2 H 1 1.567 0.01 . 2 . . . A 205 GLN HB2 . 18186 1 668 . 1 1 57 57 GLN HB3 H 1 1.849 0.006 . 2 . . . A 205 GLN HB3 . 18186 1 669 . 1 1 57 57 GLN HG2 H 1 1.666 0.002 . 2 . . . A 205 GLN HG2 . 18186 1 670 . 1 1 57 57 GLN HG3 H 1 -0.049 0.01 . 2 . . . A 205 GLN HG3 . 18186 1 671 . 1 1 57 57 GLN HE21 H 1 4.656 0.004 . 1 . . . A 205 GLN HE21 . 18186 1 672 . 1 1 57 57 GLN HE22 H 1 6.568 0.004 . 1 . . . A 205 GLN HE22 . 18186 1 673 . 1 1 57 57 GLN C C 13 179.341 0.05 . 1 . . . A 205 GLN C . 18186 1 674 . 1 1 57 57 GLN CA C 13 59.618 0.042 . 1 . . . A 205 GLN CA . 18186 1 675 . 1 1 57 57 GLN CB C 13 28.153 0.061 . 1 . . . A 205 GLN CB . 18186 1 676 . 1 1 57 57 GLN CG C 13 33.8 0.133 . 1 . . . A 205 GLN CG . 18186 1 677 . 1 1 57 57 GLN N N 15 117.821 0.045 . 1 . . . A 205 GLN N . 18186 1 678 . 1 1 57 57 GLN NE2 N 15 108.027 0.033 . 1 . . . A 205 GLN NE2 . 18186 1 679 . 1 1 58 58 LYS H H 1 8.449 0.006 . 1 . . . A 206 LYS H . 18186 1 680 . 1 1 58 58 LYS HA H 1 4.176 0.008 . 1 . . . A 206 LYS HA . 18186 1 681 . 1 1 58 58 LYS HB2 H 1 1.882 0.003 . 2 . . . A 206 LYS HB2 . 18186 1 682 . 1 1 58 58 LYS HB3 H 1 2.018 0.003 . 2 . . . A 206 LYS HB3 . 18186 1 683 . 1 1 58 58 LYS HG2 H 1 1.565 0.006 . 2 . . . A 206 LYS HG2 . 18186 1 684 . 1 1 58 58 LYS HG3 H 1 1.361 0.006 . 2 . . . A 206 LYS HG3 . 18186 1 685 . 1 1 58 58 LYS HD3 H 1 1.743 0.004 . 1 . . . A 206 LYS HD3 . 18186 1 686 . 1 1 58 58 LYS HE3 H 1 2.945 0.004 . 1 . . . A 206 LYS HE3 . 18186 1 687 . 1 1 58 58 LYS C C 13 180.26 0.05 . 1 . . . A 206 LYS C . 18186 1 688 . 1 1 58 58 LYS CA C 13 59.4 0.048 . 1 . . . A 206 LYS CA . 18186 1 689 . 1 1 58 58 LYS CB C 13 32.555 0.034 . 1 . . . A 206 LYS CB . 18186 1 690 . 1 1 58 58 LYS CG C 13 25.183 0.07 . 1 . . . A 206 LYS CG . 18186 1 691 . 1 1 58 58 LYS CD C 13 29.426 0.05 . 1 . . . A 206 LYS CD . 18186 1 692 . 1 1 58 58 LYS CE C 13 42.049 0.007 . 1 . . . A 206 LYS CE . 18186 1 693 . 1 1 58 58 LYS N N 15 122.702 0.045 . 1 . . . A 206 LYS N . 18186 1 694 . 1 1 59 59 GLY H H 1 8.98 0.003 . 1 . . . A 207 GLY H . 18186 1 695 . 1 1 59 59 GLY HA2 H 1 3.649 0.006 . 2 . . . A 207 GLY HA2 . 18186 1 696 . 1 1 59 59 GLY HA3 H 1 4.226 0.01 . 2 . . . A 207 GLY HA3 . 18186 1 697 . 1 1 59 59 GLY C C 13 175.772 0.05 . 1 . . . A 207 GLY C . 18186 1 698 . 1 1 59 59 GLY CA C 13 48.776 0.068 . 1 . . . A 207 GLY CA . 18186 1 699 . 1 1 59 59 GLY N N 15 108.195 0.053 . 1 . . . A 207 GLY N . 18186 1 700 . 1 1 60 60 TRP H H 1 8.539 0.003 . 1 . . . A 208 TRP H . 18186 1 701 . 1 1 60 60 TRP HA H 1 4.317 0.01 . 1 . . . A 208 TRP HA . 18186 1 702 . 1 1 60 60 TRP HB2 H 1 3.84 0.007 . 2 . . . A 208 TRP HB2 . 18186 1 703 . 1 1 60 60 TRP HB3 H 1 3.929 0.006 . 2 . . . A 208 TRP HB3 . 18186 1 704 . 1 1 60 60 TRP HD1 H 1 7.486 0.004 . 1 . . . A 208 TRP HD1 . 18186 1 705 . 1 1 60 60 TRP HE1 H 1 10.539 0.002 . 1 . . . A 208 TRP HE1 . 18186 1 706 . 1 1 60 60 TRP HE3 H 1 7.502 0.004 . 1 . . . A 208 TRP HE3 . 18186 1 707 . 1 1 60 60 TRP HZ2 H 1 7.573 0.004 . 1 . . . A 208 TRP HZ2 . 18186 1 708 . 1 1 60 60 TRP HZ3 H 1 7.495 0.004 . 1 . . . A 208 TRP HZ3 . 18186 1 709 . 1 1 60 60 TRP HH2 H 1 7.049 0.004 . 1 . . . A 208 TRP HH2 . 18186 1 710 . 1 1 60 60 TRP C C 13 178.892 0.05 . 1 . . . A 208 TRP C . 18186 1 711 . 1 1 60 60 TRP CA C 13 61.295 0.042 . 1 . . . A 208 TRP CA . 18186 1 712 . 1 1 60 60 TRP CB C 13 30.038 0.063 . 1 . . . A 208 TRP CB . 18186 1 713 . 1 1 60 60 TRP CD1 C 13 127.336 0.05 . 1 . . . A 208 TRP CD1 . 18186 1 714 . 1 1 60 60 TRP CE3 C 13 121.556 0.05 . 1 . . . A 208 TRP CE3 . 18186 1 715 . 1 1 60 60 TRP CZ2 C 13 115.439 0.05 . 1 . . . A 208 TRP CZ2 . 18186 1 716 . 1 1 60 60 TRP CZ3 C 13 119.532 0.05 . 1 . . . A 208 TRP CZ3 . 18186 1 717 . 1 1 60 60 TRP CH2 C 13 123.775 0.05 . 1 . . . A 208 TRP CH2 . 18186 1 718 . 1 1 60 60 TRP N N 15 122.252 0.055 . 1 . . . A 208 TRP N . 18186 1 719 . 1 1 60 60 TRP NE1 N 15 130.856 0.02 . 1 . . . A 208 TRP NE1 . 18186 1 720 . 1 1 61 61 SER H H 1 7.506 0.005 . 1 . . . A 209 SER H . 18186 1 721 . 1 1 61 61 SER HA H 1 4.35 0.004 . 1 . . . A 209 SER HA . 18186 1 722 . 1 1 61 61 SER HB3 H 1 4.129 0.005 . 1 . . . A 209 SER HB3 . 18186 1 723 . 1 1 61 61 SER C C 13 175.979 0.05 . 1 . . . A 209 SER C . 18186 1 724 . 1 1 61 61 SER CA C 13 61.244 0.033 . 1 . . . A 209 SER CA . 18186 1 725 . 1 1 61 61 SER CB C 13 63.501 0.079 . 1 . . . A 209 SER CB . 18186 1 726 . 1 1 61 61 SER N N 15 111.947 0.053 . 1 . . . A 209 SER N . 18186 1 727 . 1 1 62 62 LEU H H 1 7.847 0.002 . 1 . . . A 210 LEU H . 18186 1 728 . 1 1 62 62 LEU HA H 1 4.265 0.004 . 1 . . . A 210 LEU HA . 18186 1 729 . 1 1 62 62 LEU HB2 H 1 1.957 0.013 . 2 . . . A 210 LEU HB2 . 18186 1 730 . 1 1 62 62 LEU HB3 H 1 1.535 0.006 . 2 . . . A 210 LEU HB3 . 18186 1 731 . 1 1 62 62 LEU HD11 H 1 0.906 0.007 . 2 . . . A 210 LEU HD11 . 18186 1 732 . 1 1 62 62 LEU HD12 H 1 0.906 0.007 . 2 . . . A 210 LEU HD12 . 18186 1 733 . 1 1 62 62 LEU HD13 H 1 0.906 0.007 . 2 . . . A 210 LEU HD13 . 18186 1 734 . 1 1 62 62 LEU HD21 H 1 0.826 0.005 . 2 . . . A 210 LEU HD21 . 18186 1 735 . 1 1 62 62 LEU HD22 H 1 0.826 0.005 . 2 . . . A 210 LEU HD22 . 18186 1 736 . 1 1 62 62 LEU HD23 H 1 0.826 0.005 . 2 . . . A 210 LEU HD23 . 18186 1 737 . 1 1 62 62 LEU C C 13 177.971 0.05 . 1 . . . A 210 LEU C . 18186 1 738 . 1 1 62 62 LEU CA C 13 56.547 0.051 . 1 . . . A 210 LEU CA . 18186 1 739 . 1 1 62 62 LEU CB C 13 43.115 0.055 . 1 . . . A 210 LEU CB . 18186 1 740 . 1 1 62 62 LEU CD1 C 13 22.266 0.04 . 2 . . . A 210 LEU CD1 . 18186 1 741 . 1 1 62 62 LEU CD2 C 13 25.572 0.006 . 2 . . . A 210 LEU CD2 . 18186 1 742 . 1 1 62 62 LEU N N 15 121.081 0.049 . 1 . . . A 210 LEU N . 18186 1 743 . 1 1 63 63 ALA H H 1 7.805 0.001 . 1 . . . A 211 ALA H . 18186 1 744 . 1 1 63 63 ALA HA H 1 4.235 0.005 . 1 . . . A 211 ALA HA . 18186 1 745 . 1 1 63 63 ALA HB1 H 1 1.331 0.005 . 1 . . . A 211 ALA HB1 . 18186 1 746 . 1 1 63 63 ALA HB2 H 1 1.331 0.005 . 1 . . . A 211 ALA HB2 . 18186 1 747 . 1 1 63 63 ALA HB3 H 1 1.331 0.005 . 1 . . . A 211 ALA HB3 . 18186 1 748 . 1 1 63 63 ALA C C 13 174.771 0.05 . 1 . . . A 211 ALA C . 18186 1 749 . 1 1 63 63 ALA CA C 13 51.86 0.025 . 1 . . . A 211 ALA CA . 18186 1 750 . 1 1 63 63 ALA CB C 13 19.824 0.026 . 1 . . . A 211 ALA CB . 18186 1 751 . 1 1 63 63 ALA N N 15 121.059 0.06 . 1 . . . A 211 ALA N . 18186 1 752 . 1 1 64 64 LYS H H 1 6.938 0.006 . 1 . . . A 212 LYS H . 18186 1 753 . 1 1 64 64 LYS HA H 1 3.642 0.008 . 1 . . . A 212 LYS HA . 18186 1 754 . 1 1 64 64 LYS HB3 H 1 1.642 0.005 . 1 . . . A 212 LYS HB3 . 18186 1 755 . 1 1 64 64 LYS HG2 H 1 1.345 0.007 . 2 . . . A 212 LYS HG2 . 18186 1 756 . 1 1 64 64 LYS HG3 H 1 1.283 0.007 . 2 . . . A 212 LYS HG3 . 18186 1 757 . 1 1 64 64 LYS HE3 H 1 3.013 0.001 . 1 . . . A 212 LYS HE3 . 18186 1 758 . 1 1 64 64 LYS CA C 13 58.679 0.074 . 1 . . . A 212 LYS CA . 18186 1 759 . 1 1 64 64 LYS CB C 13 33.495 0.081 . 1 . . . A 212 LYS CB . 18186 1 760 . 1 1 64 64 LYS CG C 13 24.641 0.069 . 1 . . . A 212 LYS CG . 18186 1 761 . 1 1 64 64 LYS CE C 13 42.073 0.039 . 1 . . . A 212 LYS CE . 18186 1 762 . 1 1 64 64 LYS N N 15 124.038 0.028 . 1 . . . A 212 LYS N . 18186 1 stop_ save_