data_27525 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27525 _Entry.Title ; Human T-cell immunoglobulin and mucin domain containing protein- 3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-22 _Entry.Accession_date 2018-06-22 _Entry.Last_release_date 2018-06-22 _Entry.Original_release_date 2018-06-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Extra-cellular domain of human T cell inhibitory receptor mucin-like protein 3' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Zhen-Yu Sun . J. . . 27525 2 Amit Gandhi . . . . 27525 3 Walter Kim . . . . 27525 4 Yu-Hwa Huang . . . . 27525 5 Vijay Kuchroo . . . . 27525 6 Gregory Petsko . . . . 27525 7 Gerhard Wagner . . . . 27525 8 Richard Blumberg . S. . . 27525 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Harvard Medical School' . 27525 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27525 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 216 27525 '15N chemical shifts' 77 27525 '1H chemical shifts' 77 27525 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-11-30 . original BMRB . 27525 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PIR PR:Q8TDQ0 . 27525 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27525 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; High resolution X-ray and NMR structural study of human T-cell immunoglobulin and mucin domain containing protein-3 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue . _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 17512 _Citation.Page_last 17512 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Amit Gandhi . . . . 27525 1 2 Walter Kim . . . . 27525 1 3 Zhen-Yu Sun . J. . . 27525 1 4 Yu-Hwa Huang . . . . 27525 1 5 Daniel Bonsor . A. . . 27525 1 6 Eric Sundberg . J. . . 27525 1 7 Gerhard Wagner . . . . 27525 1 8 Vijay Kuchroo . . . . 27525 1 9 Greg Petsko . . . . 27525 1 10 Richard Blumberg . S. . . 27525 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27525 _Assembly.ID 1 _Assembly.Name hTIM3 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 hTIM3 1 $hTIM3 A . yes native no no . . . 27525 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 88 88 SG . . . . . . . . . . . . 27525 1 2 disulfide single . 1 . 1 CYS 30 30 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . . . 27525 1 3 disulfide single . 1 . 1 CYS 36 36 SG . 1 . 1 CYS 87 87 SG . . . . . . . . . . . . 27525 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 6DHB . . X-ray 1.7 'calcium-bound hTIM3' . 27525 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hTIM3 _Entity.Sf_category entity _Entity.Sf_framecode hTIM3 _Entity.Entry_ID 27525 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hTIM3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MVEYRAEVGQNAYLPCFYTP AAPGNLVPVCWGKGACPVFE CGNVVLRTDERDVNYWTSRY WLNGDFRKGDVSLTIENVTL ADSGIYCCRIQIPGIMNDEK FNLKLVIK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'N-terminal Met residue (start codon) is artificial.' _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 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment Ig-V _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes UNP Q8TDQ0 . HAVCR2 . . . . . . . . . . . . . . 27525 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 23 MET . 27525 1 2 24 VAL . 27525 1 3 25 GLU . 27525 1 4 26 TYR . 27525 1 5 27 ARG . 27525 1 6 28 ALA . 27525 1 7 29 GLU . 27525 1 8 30 VAL . 27525 1 9 31 GLY . 27525 1 10 32 GLN . 27525 1 11 33 ASN . 27525 1 12 34 ALA . 27525 1 13 35 TYR . 27525 1 14 36 LEU . 27525 1 15 37 PRO . 27525 1 16 38 CYS . 27525 1 17 39 PHE . 27525 1 18 40 TYR . 27525 1 19 41 THR . 27525 1 20 42 PRO . 27525 1 21 43 ALA . 27525 1 22 44 ALA . 27525 1 23 45 PRO . 27525 1 24 46 GLY . 27525 1 25 47 ASN . 27525 1 26 48 LEU . 27525 1 27 49 VAL . 27525 1 28 50 PRO . 27525 1 29 51 VAL . 27525 1 30 52 CYS . 27525 1 31 53 TRP . 27525 1 32 54 GLY . 27525 1 33 55 LYS . 27525 1 34 56 GLY . 27525 1 35 57 ALA . 27525 1 36 58 CYS . 27525 1 37 59 PRO . 27525 1 38 60 VAL . 27525 1 39 61 PHE . 27525 1 40 62 GLU . 27525 1 41 63 CYS . 27525 1 42 64 GLY . 27525 1 43 65 ASN . 27525 1 44 66 VAL . 27525 1 45 67 VAL . 27525 1 46 68 LEU . 27525 1 47 69 ARG . 27525 1 48 70 THR . 27525 1 49 71 ASP . 27525 1 50 72 GLU . 27525 1 51 73 ARG . 27525 1 52 74 ASP . 27525 1 53 75 VAL . 27525 1 54 76 ASN . 27525 1 55 77 TYR . 27525 1 56 78 TRP . 27525 1 57 79 THR . 27525 1 58 80 SER . 27525 1 59 81 ARG . 27525 1 60 82 TYR . 27525 1 61 83 TRP . 27525 1 62 84 LEU . 27525 1 63 85 ASN . 27525 1 64 86 GLY . 27525 1 65 87 ASP . 27525 1 66 88 PHE . 27525 1 67 89 ARG . 27525 1 68 90 LYS . 27525 1 69 91 GLY . 27525 1 70 92 ASP . 27525 1 71 93 VAL . 27525 1 72 94 SER . 27525 1 73 95 LEU . 27525 1 74 96 THR . 27525 1 75 97 ILE . 27525 1 76 98 GLU . 27525 1 77 99 ASN . 27525 1 78 100 VAL . 27525 1 79 101 THR . 27525 1 80 102 LEU . 27525 1 81 103 ALA . 27525 1 82 104 ASP . 27525 1 83 105 SER . 27525 1 84 106 GLY . 27525 1 85 107 ILE . 27525 1 86 108 TYR . 27525 1 87 109 CYS . 27525 1 88 110 CYS . 27525 1 89 111 ARG . 27525 1 90 112 ILE . 27525 1 91 113 GLN . 27525 1 92 114 ILE . 27525 1 93 115 PRO . 27525 1 94 116 GLY . 27525 1 95 117 ILE . 27525 1 96 118 MET . 27525 1 97 119 ASN . 27525 1 98 120 ASP . 27525 1 99 121 GLU . 27525 1 100 122 LYS . 27525 1 101 123 PHE . 27525 1 102 124 ASN . 27525 1 103 125 LEU . 27525 1 104 126 LYS . 27525 1 105 127 LEU . 27525 1 106 128 VAL . 27525 1 107 129 ILE . 27525 1 108 130 LYS . 27525 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27525 1 . VAL 2 2 27525 1 . GLU 3 3 27525 1 . TYR 4 4 27525 1 . ARG 5 5 27525 1 . ALA 6 6 27525 1 . GLU 7 7 27525 1 . VAL 8 8 27525 1 . GLY 9 9 27525 1 . GLN 10 10 27525 1 . ASN 11 11 27525 1 . ALA 12 12 27525 1 . TYR 13 13 27525 1 . LEU 14 14 27525 1 . PRO 15 15 27525 1 . CYS 16 16 27525 1 . PHE 17 17 27525 1 . TYR 18 18 27525 1 . THR 19 19 27525 1 . PRO 20 20 27525 1 . ALA 21 21 27525 1 . ALA 22 22 27525 1 . PRO 23 23 27525 1 . GLY 24 24 27525 1 . ASN 25 25 27525 1 . LEU 26 26 27525 1 . VAL 27 27 27525 1 . PRO 28 28 27525 1 . VAL 29 29 27525 1 . CYS 30 30 27525 1 . TRP 31 31 27525 1 . GLY 32 32 27525 1 . LYS 33 33 27525 1 . GLY 34 34 27525 1 . ALA 35 35 27525 1 . CYS 36 36 27525 1 . PRO 37 37 27525 1 . VAL 38 38 27525 1 . PHE 39 39 27525 1 . GLU 40 40 27525 1 . CYS 41 41 27525 1 . GLY 42 42 27525 1 . ASN 43 43 27525 1 . VAL 44 44 27525 1 . VAL 45 45 27525 1 . LEU 46 46 27525 1 . ARG 47 47 27525 1 . THR 48 48 27525 1 . ASP 49 49 27525 1 . GLU 50 50 27525 1 . ARG 51 51 27525 1 . ASP 52 52 27525 1 . VAL 53 53 27525 1 . ASN 54 54 27525 1 . TYR 55 55 27525 1 . TRP 56 56 27525 1 . THR 57 57 27525 1 . SER 58 58 27525 1 . ARG 59 59 27525 1 . TYR 60 60 27525 1 . TRP 61 61 27525 1 . LEU 62 62 27525 1 . ASN 63 63 27525 1 . GLY 64 64 27525 1 . ASP 65 65 27525 1 . PHE 66 66 27525 1 . ARG 67 67 27525 1 . LYS 68 68 27525 1 . GLY 69 69 27525 1 . ASP 70 70 27525 1 . VAL 71 71 27525 1 . SER 72 72 27525 1 . LEU 73 73 27525 1 . THR 74 74 27525 1 . ILE 75 75 27525 1 . GLU 76 76 27525 1 . ASN 77 77 27525 1 . VAL 78 78 27525 1 . THR 79 79 27525 1 . LEU 80 80 27525 1 . ALA 81 81 27525 1 . ASP 82 82 27525 1 . SER 83 83 27525 1 . GLY 84 84 27525 1 . ILE 85 85 27525 1 . TYR 86 86 27525 1 . CYS 87 87 27525 1 . CYS 88 88 27525 1 . ARG 89 89 27525 1 . ILE 90 90 27525 1 . GLN 91 91 27525 1 . ILE 92 92 27525 1 . PRO 93 93 27525 1 . GLY 94 94 27525 1 . ILE 95 95 27525 1 . MET 96 96 27525 1 . ASN 97 97 27525 1 . ASP 98 98 27525 1 . GLU 99 99 27525 1 . LYS 100 100 27525 1 . PHE 101 101 27525 1 . ASN 102 102 27525 1 . LEU 103 103 27525 1 . LYS 104 104 27525 1 . LEU 105 105 27525 1 . VAL 106 106 27525 1 . ILE 107 107 27525 1 . LYS 108 108 27525 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 27525 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $hTIM3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27525 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 27525 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $hTIM3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . pET21d . . . 27525 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27525 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'double-labeled hTIM3' _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 hTIM3 '[U-100% 13C; U-100% 15N]' . . 1 $hTIM3 . . 0.85 . . mM . . . . 27525 1 2 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 27525 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27525 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27525 _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 27525 1 pH 7 . pH 27525 1 pressure 1 . atm 27525 1 temperature 273 . K 27525 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 27525 _Software.ID 1 _Software.Type . _Software.Name VNMRJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 27525 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27525 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27525 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27525 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27525 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27525 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27525 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27525 3 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 27525 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 27525 _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 Agilent DD2 . 700 . . . 27525 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 27525 _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 . . . . . . . . . . . . . . . . 27525 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27525 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27525 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27525 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27525 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27525 1 7 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27525 1 8 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27525 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 27525 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27525 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27525 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27525 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 27525 _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' . . . 27525 1 2 '3D HNCA' . . . 27525 1 3 '3D HN(CO)CA' . . . 27525 1 4 '3D HNCO' . . . 27525 1 5 '3D HN(CA)CO' . . . 27525 1 6 '3D HNCACB' . . . 27525 1 7 '3D HN(COCA)CB' . . . 27525 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 GLU H H 1 8.070 0.000 . 1 . . . . . 25 E HN . 27525 1 2 . 1 1 3 3 GLU C C 13 174.800 0.000 . 1 . . . . . 25 E C . 27525 1 3 . 1 1 3 3 GLU CA C 13 54.846 0.000 . 1 . . . . . 25 E CA . 27525 1 4 . 1 1 3 3 GLU CB C 13 32.562 0.000 . 1 . . . . . 25 E CB . 27525 1 5 . 1 1 3 3 GLU N N 15 124.548 0.000 . 1 . . . . . 25 E N . 27525 1 6 . 1 1 4 4 TYR H H 1 9.331 0.000 . 1 . . . . . 26 Y HN . 27525 1 7 . 1 1 4 4 TYR C C 13 174.173 0.000 . 1 . . . . . 26 Y C . 27525 1 8 . 1 1 4 4 TYR CA C 13 58.073 0.000 . 1 . . . . . 26 Y CA . 27525 1 9 . 1 1 4 4 TYR CB C 13 40.943 0.000 . 1 . . . . . 26 Y CB . 27525 1 10 . 1 1 4 4 TYR N N 15 125.485 0.000 . 1 . . . . . 26 Y N . 27525 1 11 . 1 1 5 5 ARG H H 1 8.793 0.000 . 1 . . . . . 27 R HN . 27525 1 12 . 1 1 5 5 ARG C C 13 176.037 0.000 . 1 . . . . . 27 R C . 27525 1 13 . 1 1 5 5 ARG CA C 13 54.537 0.000 . 1 . . . . . 27 R CA . 27525 1 14 . 1 1 5 5 ARG CB C 13 34.002 0.000 . 1 . . . . . 27 R CB . 27525 1 15 . 1 1 5 5 ARG N N 15 121.110 0.000 . 1 . . . . . 27 R N . 27525 1 16 . 1 1 6 6 ALA H H 1 8.336 0.000 . 1 . . . . . 28 A HN . 27525 1 17 . 1 1 6 6 ALA C C 13 174.636 0.000 . 1 . . . . . 28 A C . 27525 1 18 . 1 1 6 6 ALA CA C 13 51.086 0.000 . 1 . . . . . 28 A CA . 27525 1 19 . 1 1 6 6 ALA CB C 13 23.002 0.000 . 1 . . . . . 28 A CB . 27525 1 20 . 1 1 6 6 ALA N N 15 122.360 0.000 . 1 . . . . . 28 A N . 27525 1 21 . 1 1 7 7 GLU H H 1 8.050 0.000 . 1 . . . . . 29 E HN . 27525 1 22 . 1 1 7 7 GLU C C 13 175.663 0.000 . 1 . . . . . 29 E C . 27525 1 23 . 1 1 7 7 GLU CA C 13 54.088 0.000 . 1 . . . . . 29 E CA . 27525 1 24 . 1 1 7 7 GLU CB C 13 31.907 0.000 . 1 . . . . . 29 E CB . 27525 1 25 . 1 1 7 7 GLU N N 15 119.298 0.000 . 1 . . . . . 29 E N . 27525 1 26 . 1 1 8 8 VAL H H 1 8.254 0.000 . 1 . . . . . 30 V HN . 27525 1 27 . 1 1 8 8 VAL C C 13 177.608 0.000 . 1 . . . . . 30 V C . 27525 1 28 . 1 1 8 8 VAL CA C 13 65.144 0.000 . 1 . . . . . 30 V CA . 27525 1 29 . 1 1 8 8 VAL CB C 13 31.906 0.000 . 1 . . . . . 30 V CB . 27525 1 30 . 1 1 8 8 VAL N N 15 119.673 0.000 . 1 . . . . . 30 V N . 27525 1 31 . 1 1 9 9 GLY H H 1 9.140 0.000 . 1 . . . . . 31 G HN . 27525 1 32 . 1 1 9 9 GLY C C 13 174.790 0.000 . 1 . . . . . 31 G C . 27525 1 33 . 1 1 9 9 GLY CA C 13 44.772 0.000 . 1 . . . . . 31 G CA . 27525 1 34 . 1 1 9 9 GLY N N 15 115.610 0.000 . 1 . . . . . 31 G N . 27525 1 35 . 1 1 10 10 GLN H H 1 8.054 0.000 . 1 . . . . . 32 Q HN . 27525 1 36 . 1 1 10 10 GLN C C 13 173.915 0.000 . 1 . . . . . 32 Q C . 27525 1 37 . 1 1 10 10 GLN CA C 13 54.267 0.000 . 1 . . . . . 32 Q CA . 27525 1 38 . 1 1 10 10 GLN CB C 13 29.550 0.000 . 1 . . . . . 32 Q CB . 27525 1 39 . 1 1 10 10 GLN N N 15 119.465 0.000 . 1 . . . . . 32 Q N . 27525 1 40 . 1 1 11 11 ASN H H 1 8.329 0.000 . 1 . . . . . 33 N HN . 27525 1 41 . 1 1 11 11 ASN C C 13 175.389 0.000 . 1 . . . . . 33 N C . 27525 1 42 . 1 1 11 11 ASN CA C 13 51.563 0.000 . 1 . . . . . 33 N CA . 27525 1 43 . 1 1 11 11 ASN CB C 13 37.996 0.000 . 1 . . . . . 33 N CB . 27525 1 44 . 1 1 11 11 ASN N N 15 117.110 0.000 . 1 . . . . . 33 N N . 27525 1 45 . 1 1 12 12 ALA H H 1 8.929 0.000 . 1 . . . . . 34 A HN . 27525 1 46 . 1 1 12 12 ALA C C 13 174.800 0.000 . 1 . . . . . 34 A C . 27525 1 47 . 1 1 12 12 ALA CA C 13 50.384 0.000 . 1 . . . . . 34 A CA . 27525 1 48 . 1 1 12 12 ALA CB C 13 22.675 0.000 . 1 . . . . . 34 A CB . 27525 1 49 . 1 1 12 12 ALA N N 15 124.548 0.000 . 1 . . . . . 34 A N . 27525 1 50 . 1 1 13 13 TYR H H 1 7.791 0.000 . 1 . . . . . 35 Y HN . 27525 1 51 . 1 1 13 13 TYR C C 13 173.917 0.000 . 1 . . . . . 35 Y C . 27525 1 52 . 1 1 13 13 TYR CA C 13 56.333 0.000 . 1 . . . . . 35 Y CA . 27525 1 53 . 1 1 13 13 TYR CB C 13 40.681 0.000 . 1 . . . . . 35 Y CB . 27525 1 54 . 1 1 13 13 TYR N N 15 120.423 0.000 . 1 . . . . . 35 Y N . 27525 1 55 . 1 1 14 14 LEU H H 1 8.493 0.000 . 1 . . . . . 36 L HN . 27525 1 56 . 1 1 14 14 LEU C C 13 172.551 0.000 . 1 . . . . . 36 L C . 27525 1 57 . 1 1 14 14 LEU CA C 13 49.739 0.000 . 1 . . . . . 36 L CA . 27525 1 58 . 1 1 14 14 LEU CB C 13 44.020 0.000 . 1 . . . . . 36 L CB . 27525 1 59 . 1 1 14 14 LEU N N 15 126.610 0.000 . 1 . . . . . 36 L N . 27525 1 60 . 1 1 16 16 CYS H H 1 7.205 0.000 . 1 . . . . . 38 C HN . 27525 1 61 . 1 1 16 16 CYS C C 13 170.524 0.000 . 1 . . . . . 38 C C . 27525 1 62 . 1 1 16 16 CYS CA C 13 55.604 0.000 . 1 . . . . . 38 C CA . 27525 1 63 . 1 1 16 16 CYS CB C 13 42.841 0.000 . 1 . . . . . 38 C CB . 27525 1 64 . 1 1 16 16 CYS N N 15 120.110 0.000 . 1 . . . . . 38 C N . 27525 1 65 . 1 1 17 17 PHE H H 1 7.900 0.000 . 1 . . . . . 39 F HN . 27525 1 66 . 1 1 17 17 PHE C C 13 174.591 0.000 . 1 . . . . . 39 F C . 27525 1 67 . 1 1 17 17 PHE CA C 13 56.053 0.000 . 1 . . . . . 39 F CA . 27525 1 68 . 1 1 17 17 PHE CB C 13 44.282 0.000 . 1 . . . . . 39 F CB . 27525 1 69 . 1 1 17 17 PHE N N 15 122.798 0.000 . 1 . . . . . 39 F N . 27525 1 70 . 1 1 18 18 TYR H H 1 9.058 0.000 . 1 . . . . . 40 Y HN . 27525 1 71 . 1 1 18 18 TYR C C 13 173.438 0.000 . 1 . . . . . 40 Y C . 27525 1 72 . 1 1 18 18 TYR CA C 13 55.912 0.000 . 1 . . . . . 40 Y CA . 27525 1 73 . 1 1 18 18 TYR CB C 13 41.205 0.000 . 1 . . . . . 40 Y CB . 27525 1 74 . 1 1 18 18 TYR N N 15 117.235 0.000 . 1 . . . . . 40 Y N . 27525 1 75 . 1 1 19 19 THR H H 1 8.847 0.000 . 1 . . . . . 41 T HN . 27525 1 76 . 1 1 19 19 THR C C 13 172.802 0.000 . 1 . . . . . 41 T C . 27525 1 77 . 1 1 19 19 THR CA C 13 59.364 0.000 . 1 . . . . . 41 T CA . 27525 1 78 . 1 1 19 19 THR CB C 13 70.145 0.000 . 1 . . . . . 41 T CB . 27525 1 79 . 1 1 19 19 THR N N 15 117.923 0.000 . 1 . . . . . 41 T N . 27525 1 80 . 1 1 24 24 GLY H H 1 8.890 0.000 . 1 . . . . . 46 G HN . 27525 1 81 . 1 1 24 24 GLY CA C 13 45.530 0.000 . 1 . . . . . 46 G CA . 27525 1 82 . 1 1 24 24 GLY N N 15 110.912 0.000 . 1 . . . . . 46 G N . 27525 1 83 . 1 1 25 25 ASN H H 1 8.067 0.000 . 1 . . . . . 47 N HN . 27525 1 84 . 1 1 25 25 ASN CA C 13 52.517 0.000 . 1 . . . . . 47 N CA . 27525 1 85 . 1 1 25 25 ASN CB C 13 39.044 0.000 . 1 . . . . . 47 N CB . 27525 1 86 . 1 1 25 25 ASN N N 15 120.860 0.000 . 1 . . . . . 47 N N . 27525 1 87 . 1 1 26 26 LEU H H 1 8.173 0.000 . 1 . . . . . 48 L HN . 27525 1 88 . 1 1 26 26 LEU C C 13 176.648 0.000 . 1 . . . . . 48 L C . 27525 1 89 . 1 1 26 26 LEU CA C 13 54.453 0.000 . 1 . . . . . 48 L CA . 27525 1 90 . 1 1 26 26 LEU CB C 13 41.948 0.000 . 1 . . . . . 48 L CB . 27525 1 91 . 1 1 26 26 LEU N N 15 122.860 0.000 . 1 . . . . . 48 L N . 27525 1 92 . 1 1 30 30 CYS C C 13 171.684 0.000 . 1 . . . . . 52 C C . 27525 1 93 . 1 1 30 30 CYS CA C 13 54.557 0.000 . 1 . . . . . 52 C CA . 27525 1 94 . 1 1 30 30 CYS CB C 13 42.927 0.000 . 1 . . . . . 52 C CB . 27525 1 95 . 1 1 31 31 TRP H H 1 9.133 0.000 . 1 . . . . . 53 W HN . 27525 1 96 . 1 1 31 31 TRP CA C 13 55.985 0.000 . 1 . . . . . 53 W CA . 27525 1 97 . 1 1 31 31 TRP CB C 13 33.560 0.000 . 1 . . . . . 53 W CB . 27525 1 98 . 1 1 31 31 TRP N N 15 122.548 0.000 . 1 . . . . . 53 W N . 27525 1 99 . 1 1 32 32 GLY H H 1 9.556 0.000 . 1 . . . . . 54 G HN . 27525 1 100 . 1 1 32 32 GLY C C 13 171.815 0.000 . 1 . . . . . 54 G C . 27525 1 101 . 1 1 32 32 GLY CA C 13 44.688 0.000 . 1 . . . . . 54 G CA . 27525 1 102 . 1 1 32 32 GLY N N 15 110.423 0.000 . 1 . . . . . 54 G N . 27525 1 103 . 1 1 33 33 LYS H H 1 8.176 0.000 . 1 . . . . . 55 K HN . 27525 1 104 . 1 1 33 33 LYS C C 13 176.275 0.000 . 1 . . . . . 55 K C . 27525 1 105 . 1 1 33 33 LYS CA C 13 56.726 0.000 . 1 . . . . . 55 K CA . 27525 1 106 . 1 1 33 33 LYS CB C 13 33.740 0.000 . 1 . . . . . 55 K CB . 27525 1 107 . 1 1 33 33 LYS N N 15 120.042 0.000 . 1 . . . . . 55 K N . 27525 1 108 . 1 1 34 34 GLY H H 1 8.515 0.000 . 1 . . . . . 56 G HN . 27525 1 109 . 1 1 34 34 GLY C C 13 171.413 0.000 . 1 . . . . . 56 G C . 27525 1 110 . 1 1 34 34 GLY CA C 13 43.621 0.000 . 1 . . . . . 56 G CA . 27525 1 111 . 1 1 34 34 GLY N N 15 117.298 0.000 . 1 . . . . . 56 G N . 27525 1 112 . 1 1 35 35 ALA H H 1 7.907 0.000 . 1 . . . . . 57 A HN . 27525 1 113 . 1 1 35 35 ALA C C 13 179.111 0.000 . 1 . . . . . 57 A C . 27525 1 114 . 1 1 35 35 ALA CA C 13 51.816 0.000 . 1 . . . . . 57 A CA . 27525 1 115 . 1 1 35 35 ALA CB C 13 18.288 0.000 . 1 . . . . . 57 A CB . 27525 1 116 . 1 1 35 35 ALA N N 15 120.173 0.000 . 1 . . . . . 57 A N . 27525 1 117 . 1 1 36 36 CYS H H 1 9.714 0.000 . 1 . . . . . 58 C HN . 27525 1 118 . 1 1 36 36 CYS C C 13 174.000 0.000 . 1 . . . . . 58 C C . 27525 1 119 . 1 1 36 36 CYS CA C 13 52.153 0.000 . 1 . . . . . 58 C CA . 27525 1 120 . 1 1 36 36 CYS CB C 13 38.522 0.000 . 1 . . . . . 58 C CB . 27525 1 121 . 1 1 36 36 CYS N N 15 120.656 0.000 . 1 . . . . . 58 C N . 27525 1 122 . 1 1 38 38 VAL H H 1 8.213 0.000 . 1 . . . . . 60 V HN . 27525 1 123 . 1 1 38 38 VAL C C 13 177.429 0.000 . 1 . . . . . 60 V C . 27525 1 124 . 1 1 38 38 VAL CA C 13 66.896 0.000 . 1 . . . . . 60 V CA . 27525 1 125 . 1 1 38 38 VAL CB C 13 31.731 0.000 . 1 . . . . . 60 V CB . 27525 1 126 . 1 1 38 38 VAL N N 15 119.235 0.000 . 1 . . . . . 60 V N . 27525 1 127 . 1 1 39 39 PHE H H 1 7.941 0.000 . 1 . . . . . 61 F HN . 27525 1 128 . 1 1 39 39 PHE C C 13 173.965 0.000 . 1 . . . . . 61 F C . 27525 1 129 . 1 1 39 39 PHE CA C 13 56.642 0.000 . 1 . . . . . 61 F CA . 27525 1 130 . 1 1 39 39 PHE CB C 13 41.794 0.000 . 1 . . . . . 61 F CB . 27525 1 131 . 1 1 39 39 PHE N N 15 117.548 0.000 . 1 . . . . . 61 F N . 27525 1 132 . 1 1 40 40 GLU H H 1 8.530 0.000 . 1 . . . . . 62 E HN . 27525 1 133 . 1 1 40 40 GLU C C 13 174.327 0.000 . 1 . . . . . 62 E C . 27525 1 134 . 1 1 40 40 GLU CA C 13 57.867 0.000 . 1 . . . . . 62 E CA . 27525 1 135 . 1 1 40 40 GLU N N 15 117.239 0.000 . 1 . . . . . 62 E N . 27525 1 136 . 1 1 41 41 CYS H H 1 8.207 0.000 . 1 . . . . . 63 C HN . 27525 1 137 . 1 1 41 41 CYS C C 13 173.580 0.000 . 1 . . . . . 63 C C . 27525 1 138 . 1 1 41 41 CYS CA C 13 57.849 0.000 . 1 . . . . . 63 C CA . 27525 1 139 . 1 1 41 41 CYS CB C 13 42.841 0.000 . 1 . . . . . 63 C CB . 27525 1 140 . 1 1 41 41 CYS N N 15 114.673 0.000 . 1 . . . . . 63 C N . 27525 1 141 . 1 1 42 42 GLY H H 1 7.927 0.000 . 1 . . . . . 64 G HN . 27525 1 142 . 1 1 42 42 GLY C C 13 173.505 0.000 . 1 . . . . . 64 G C . 27525 1 143 . 1 1 42 42 GLY CA C 13 44.576 0.000 . 1 . . . . . 64 G CA . 27525 1 144 . 1 1 42 42 GLY N N 15 109.235 0.000 . 1 . . . . . 64 G N . 27525 1 145 . 1 1 43 43 ASN H H 1 8.634 0.000 . 1 . . . . . 65 N HN . 27525 1 146 . 1 1 43 43 ASN C C 13 174.957 0.000 . 1 . . . . . 65 N C . 27525 1 147 . 1 1 43 43 ASN CA C 13 53.257 0.000 . 1 . . . . . 65 N CA . 27525 1 148 . 1 1 43 43 ASN CB C 13 37.440 0.000 . 1 . . . . . 65 N CB . 27525 1 149 . 1 1 43 43 ASN N N 15 122.152 0.000 . 1 . . . . . 65 N N . 27525 1 150 . 1 1 44 44 VAL H H 1 7.862 0.000 . 1 . . . . . 66 V HN . 27525 1 151 . 1 1 44 44 VAL CA C 13 63.999 0.000 . 1 . . . . . 66 V CA . 27525 1 152 . 1 1 44 44 VAL CB C 13 32.984 0.000 . 1 . . . . . 66 V CB . 27525 1 153 . 1 1 44 44 VAL N N 15 122.346 0.000 . 1 . . . . . 66 V N . 27525 1 154 . 1 1 63 63 ASN H H 1 8.868 0.000 . 1 . . . . . 85 N HN . 27525 1 155 . 1 1 63 63 ASN C C 13 176.374 0.000 . 1 . . . . . 85 N C . 27525 1 156 . 1 1 63 63 ASN CA C 13 53.752 0.000 . 1 . . . . . 85 N CA . 27525 1 157 . 1 1 63 63 ASN CB C 13 40.532 0.000 . 1 . . . . . 85 N CB . 27525 1 158 . 1 1 63 63 ASN N N 15 120.548 0.000 . 1 . . . . . 85 N N . 27525 1 159 . 1 1 64 64 GLY H H 1 9.270 0.000 . 1 . . . . . 86 G HN . 27525 1 160 . 1 1 64 64 GLY C C 13 173.452 0.000 . 1 . . . . . 86 G C . 27525 1 161 . 1 1 64 64 GLY CA C 13 43.959 0.000 . 1 . . . . . 86 G CA . 27525 1 162 . 1 1 64 64 GLY N N 15 112.673 0.000 . 1 . . . . . 86 G N . 27525 1 163 . 1 1 65 65 ASP H H 1 9.065 0.000 . 1 . . . . . 87 D HN . 27525 1 164 . 1 1 65 65 ASP C C 13 177.475 0.000 . 1 . . . . . 87 D C . 27525 1 165 . 1 1 65 65 ASP CA C 13 52.601 0.000 . 1 . . . . . 87 D CA . 27525 1 166 . 1 1 65 65 ASP CB C 13 38.782 0.000 . 1 . . . . . 87 D CB . 27525 1 167 . 1 1 65 65 ASP N N 15 117.985 0.000 . 1 . . . . . 87 D N . 27525 1 168 . 1 1 66 66 PHE H H 1 8.098 0.000 . 1 . . . . . 88 F HN . 27525 1 169 . 1 1 66 66 PHE C C 13 178.585 0.000 . 1 . . . . . 88 F C . 27525 1 170 . 1 1 66 66 PHE CA C 13 59.420 0.000 . 1 . . . . . 88 F CA . 27525 1 171 . 1 1 66 66 PHE CB C 13 38.847 0.000 . 1 . . . . . 88 F CB . 27525 1 172 . 1 1 66 66 PHE N N 15 127.048 0.000 . 1 . . . . . 88 F N . 27525 1 173 . 1 1 67 67 ARG H H 1 7.982 0.000 . 1 . . . . . 89 R HN . 27525 1 174 . 1 1 67 67 ARG C C 13 176.178 0.000 . 1 . . . . . 89 R C . 27525 1 175 . 1 1 67 67 ARG CA C 13 58.045 0.000 . 1 . . . . . 89 R CA . 27525 1 176 . 1 1 67 67 ARG CB C 13 28.371 0.000 . 1 . . . . . 89 R CB . 27525 1 177 . 1 1 67 67 ARG N N 15 122.923 0.000 . 1 . . . . . 89 R N . 27525 1 178 . 1 1 68 68 LYS H H 1 7.389 0.000 . 1 . . . . . 90 K HN . 27525 1 179 . 1 1 68 68 LYS C C 13 176.498 0.000 . 1 . . . . . 90 K C . 27525 1 180 . 1 1 68 68 LYS CA C 13 55.183 0.000 . 1 . . . . . 90 K CA . 27525 1 181 . 1 1 68 68 LYS CB C 13 33.020 0.000 . 1 . . . . . 90 K CB . 27525 1 182 . 1 1 68 68 LYS N N 15 116.298 0.000 . 1 . . . . . 90 K N . 27525 1 183 . 1 1 69 69 GLY H H 1 7.239 0.000 . 1 . . . . . 91 G HN . 27525 1 184 . 1 1 69 69 GLY C C 13 172.048 0.000 . 1 . . . . . 91 G C . 27525 1 185 . 1 1 69 69 GLY CA C 13 44.716 0.000 . 1 . . . . . 91 G CA . 27525 1 186 . 1 1 69 69 GLY N N 15 106.048 0.000 . 1 . . . . . 91 G N . 27525 1 187 . 1 1 70 70 ASP H H 1 7.225 0.000 . 1 . . . . . 92 D HN . 27525 1 188 . 1 1 70 70 ASP C C 13 176.452 0.000 . 1 . . . . . 92 D C . 27525 1 189 . 1 1 70 70 ASP CA C 13 53.106 0.000 . 1 . . . . . 92 D CA . 27525 1 190 . 1 1 70 70 ASP CB C 13 39.699 0.000 . 1 . . . . . 92 D CB . 27525 1 191 . 1 1 70 70 ASP N N 15 116.798 0.000 . 1 . . . . . 92 D N . 27525 1 192 . 1 1 71 71 VAL H H 1 7.968 0.000 . 1 . . . . . 93 V HN . 27525 1 193 . 1 1 71 71 VAL C C 13 174.039 0.000 . 1 . . . . . 93 V C . 27525 1 194 . 1 1 71 71 VAL CA C 13 58.747 0.000 . 1 . . . . . 93 V CA . 27525 1 195 . 1 1 71 71 VAL CB C 13 29.288 0.000 . 1 . . . . . 93 V CB . 27525 1 196 . 1 1 71 71 VAL N N 15 118.985 0.000 . 1 . . . . . 93 V N . 27525 1 197 . 1 1 72 72 SER H H 1 7.968 0.000 . 1 . . . . . 94 S HN . 27525 1 198 . 1 1 72 72 SER C C 13 174.114 0.000 . 1 . . . . . 94 S C . 27525 1 199 . 1 1 72 72 SER CA C 13 60.430 0.000 . 1 . . . . . 94 S CA . 27525 1 200 . 1 1 72 72 SER CB C 13 63.204 0.000 . 1 . . . . . 94 S CB . 27525 1 201 . 1 1 72 72 SER N N 15 116.423 0.000 . 1 . . . . . 94 S N . 27525 1 202 . 1 1 73 73 LEU H H 1 8.506 0.000 . 1 . . . . . 95 L HN . 27525 1 203 . 1 1 73 73 LEU C C 13 175.656 0.000 . 1 . . . . . 95 L C . 27525 1 204 . 1 1 73 73 LEU CA C 13 54.173 0.000 . 1 . . . . . 95 L CA . 27525 1 205 . 1 1 73 73 LEU CB C 13 44.478 0.000 . 1 . . . . . 95 L CB . 27525 1 206 . 1 1 73 73 LEU N N 15 130.048 0.000 . 1 . . . . . 95 L N . 27525 1 207 . 1 1 74 74 THR H H 1 8.663 0.000 . 1 . . . . . 96 T HN . 27525 1 208 . 1 1 74 74 THR C C 13 173.321 0.000 . 1 . . . . . 96 T C . 27525 1 209 . 1 1 74 74 THR CA C 13 61.553 0.000 . 1 . . . . . 96 T CA . 27525 1 210 . 1 1 74 74 THR CB C 13 70.472 0.000 . 1 . . . . . 96 T CB . 27525 1 211 . 1 1 74 74 THR N N 15 121.423 0.000 . 1 . . . . . 96 T N . 27525 1 212 . 1 1 75 75 ILE H H 1 7.941 0.000 . 1 . . . . . 97 I HN . 27525 1 213 . 1 1 75 75 ILE C C 13 175.530 0.000 . 1 . . . . . 97 I C . 27525 1 214 . 1 1 75 75 ILE CA C 13 59.701 0.000 . 1 . . . . . 97 I CA . 27525 1 215 . 1 1 75 75 ILE CB C 13 39.437 0.000 . 1 . . . . . 97 I CB . 27525 1 216 . 1 1 75 75 ILE N N 15 124.048 0.000 . 1 . . . . . 97 I N . 27525 1 217 . 1 1 76 76 GLU H H 1 8.898 0.000 . 1 . . . . . 98 E HN . 27525 1 218 . 1 1 76 76 GLU C C 13 176.206 0.000 . 1 . . . . . 98 E C . 27525 1 219 . 1 1 76 76 GLU CA C 13 55.940 0.000 . 1 . . . . . 98 E CA . 27525 1 220 . 1 1 76 76 GLU CB C 13 31.645 0.000 . 1 . . . . . 98 E CB . 27525 1 221 . 1 1 76 76 GLU N N 15 126.949 0.000 . 1 . . . . . 98 E N . 27525 1 222 . 1 1 77 77 ASN H H 1 8.098 0.000 . 1 . . . . . 99 N HN . 27525 1 223 . 1 1 77 77 ASN C C 13 174.798 0.000 . 1 . . . . . 99 N C . 27525 1 224 . 1 1 77 77 ASN CA C 13 53.247 0.000 . 1 . . . . . 99 N CA . 27525 1 225 . 1 1 77 77 ASN CB C 13 36.883 0.000 . 1 . . . . . 99 N CB . 27525 1 226 . 1 1 77 77 ASN N N 15 119.673 0.000 . 1 . . . . . 99 N N . 27525 1 227 . 1 1 78 78 VAL H H 1 8.418 0.000 . 1 . . . . . 100 V HN . 27525 1 228 . 1 1 78 78 VAL C C 13 177.474 0.000 . 1 . . . . . 100 V C . 27525 1 229 . 1 1 78 78 VAL CA C 13 62.394 0.000 . 1 . . . . . 100 V CA . 27525 1 230 . 1 1 78 78 VAL CB C 13 33.609 0.000 . 1 . . . . . 100 V CB . 27525 1 231 . 1 1 78 78 VAL N N 15 111.673 0.000 . 1 . . . . . 100 V N . 27525 1 232 . 1 1 79 79 THR H H 1 9.167 0.000 . 1 . . . . . 101 T HN . 27525 1 233 . 1 1 79 79 THR C C 13 175.492 0.000 . 1 . . . . . 101 T C . 27525 1 234 . 1 1 79 79 THR CA C 13 59.616 0.000 . 1 . . . . . 101 T CA . 27525 1 235 . 1 1 79 79 THR CB C 13 72.633 0.000 . 1 . . . . . 101 T CB . 27525 1 236 . 1 1 79 79 THR N N 15 112.610 0.000 . 1 . . . . . 101 T N . 27525 1 237 . 1 1 80 80 LEU H H 1 8.834 0.000 . 1 . . . . . 102 L HN . 27525 1 238 . 1 1 80 80 LEU C C 13 179.395 0.000 . 1 . . . . . 102 L C . 27525 1 239 . 1 1 80 80 LEU CA C 13 58.606 0.000 . 1 . . . . . 102 L CA . 27525 1 240 . 1 1 80 80 LEU CB C 13 41.466 0.000 . 1 . . . . . 102 L CB . 27525 1 241 . 1 1 80 80 LEU N N 15 120.048 0.000 . 1 . . . . . 102 L N . 27525 1 242 . 1 1 81 81 ALA H H 1 7.821 0.000 . 1 . . . . . 103 A HN . 27525 1 243 . 1 1 81 81 ALA C C 13 178.131 0.000 . 1 . . . . . 103 A C . 27525 1 244 . 1 1 81 81 ALA CA C 13 53.754 0.000 . 1 . . . . . 103 A CA . 27525 1 245 . 1 1 81 81 ALA CB C 13 18.524 0.000 . 1 . . . . . 103 A CB . 27525 1 246 . 1 1 81 81 ALA N N 15 119.616 0.000 . 1 . . . . . 103 A N . 27525 1 247 . 1 1 82 82 ASP H H 1 7.941 0.000 . 1 . . . . . 104 D HN . 27525 1 248 . 1 1 82 82 ASP C C 13 176.726 0.000 . 1 . . . . . 104 D C . 27525 1 249 . 1 1 82 82 ASP CA C 13 55.660 0.000 . 1 . . . . . 104 D CA . 27525 1 250 . 1 1 82 82 ASP CB C 13 41.532 0.000 . 1 . . . . . 104 D CB . 27525 1 251 . 1 1 82 82 ASP N N 15 114.298 0.000 . 1 . . . . . 104 D N . 27525 1 252 . 1 1 83 83 SER H H 1 7.682 0.000 . 1 . . . . . 105 S HN . 27525 1 253 . 1 1 83 83 SER C C 13 173.345 0.000 . 1 . . . . . 105 S C . 27525 1 254 . 1 1 83 83 SER CA C 13 59.981 0.000 . 1 . . . . . 105 S CA . 27525 1 255 . 1 1 83 83 SER CB C 13 64.383 0.000 . 1 . . . . . 105 S CB . 27525 1 256 . 1 1 83 83 SER N N 15 117.548 0.000 . 1 . . . . . 105 S N . 27525 1 257 . 1 1 84 84 GLY H H 1 9.065 0.000 . 1 . . . . . 106 G HN . 27525 1 258 . 1 1 84 84 GLY C C 13 171.201 0.000 . 1 . . . . . 106 G C . 27525 1 259 . 1 1 84 84 GLY CA C 13 44.492 0.000 . 1 . . . . . 106 G CA . 27525 1 260 . 1 1 84 84 GLY N N 15 111.298 0.000 . 1 . . . . . 106 G N . 27525 1 261 . 1 1 85 85 ILE H H 1 8.179 0.000 . 1 . . . . . 107 I HN . 27525 1 262 . 1 1 85 85 ILE C C 13 175.663 0.000 . 1 . . . . . 107 I C . 27525 1 263 . 1 1 85 85 ILE CA C 13 60.318 0.000 . 1 . . . . . 107 I CA . 27525 1 264 . 1 1 85 85 ILE CB C 13 39.306 0.000 . 1 . . . . . 107 I CB . 27525 1 265 . 1 1 85 85 ILE N N 15 120.423 0.000 . 1 . . . . . 107 I N . 27525 1 266 . 1 1 86 86 TYR H H 1 9.876 0.000 . 1 . . . . . 108 Y HN . 27525 1 267 . 1 1 86 86 TYR C C 13 172.801 0.000 . 1 . . . . . 108 Y C . 27525 1 268 . 1 1 86 86 TYR CA C 13 57.624 0.000 . 1 . . . . . 108 Y CA . 27525 1 269 . 1 1 86 86 TYR CB C 13 42.841 0.000 . 1 . . . . . 108 Y CB . 27525 1 270 . 1 1 86 86 TYR N N 15 127.235 0.000 . 1 . . . . . 108 Y N . 27525 1 271 . 1 1 87 87 CYS H H 1 9.113 0.000 . 1 . . . . . 109 C HN . 27525 1 272 . 1 1 87 87 CYS C C 13 173.124 0.000 . 1 . . . . . 109 C C . 27525 1 273 . 1 1 87 87 CYS CA C 13 54.351 0.000 . 1 . . . . . 109 C CA . 27525 1 274 . 1 1 87 87 CYS CB C 13 44.528 0.000 . 1 . . . . . 109 C CB . 27525 1 275 . 1 1 87 87 CYS N N 15 120.360 0.000 . 1 . . . . . 109 C N . 27525 1 276 . 1 1 88 88 CYS H H 1 8.838 0.000 . 1 . . . . . 110 C HN . 27525 1 277 . 1 1 88 88 CYS CA C 13 53.430 0.000 . 1 . . . . . 110 C CA . 27525 1 278 . 1 1 88 88 CYS CB C 13 44.859 0.000 . 1 . . . . . 110 C CB . 27525 1 279 . 1 1 88 88 CYS N N 15 128.590 0.000 . 1 . . . . . 110 C N . 27525 1 280 . 1 1 89 89 ARG H H 1 8.772 0.000 . 1 . . . . . 111 R HN . 27525 1 281 . 1 1 89 89 ARG C C 13 173.994 0.000 . 1 . . . . . 111 R C . 27525 1 282 . 1 1 89 89 ARG CA C 13 54.369 0.000 . 1 . . . . . 111 R CA . 27525 1 283 . 1 1 89 89 ARG CB C 13 33.908 0.000 . 1 . . . . . 111 R CB . 27525 1 284 . 1 1 89 89 ARG N N 15 127.360 0.000 . 1 . . . . . 111 R N . 27525 1 285 . 1 1 90 90 ILE H H 1 8.892 0.000 . 1 . . . . . 112 I HN . 27525 1 286 . 1 1 90 90 ILE C C 13 176.265 0.000 . 1 . . . . . 112 I C . 27525 1 287 . 1 1 90 90 ILE CA C 13 60.337 0.000 . 1 . . . . . 112 I CA . 27525 1 288 . 1 1 90 90 ILE CB C 13 39.203 0.000 . 1 . . . . . 112 I CB . 27525 1 289 . 1 1 90 90 ILE N N 15 127.081 0.000 . 1 . . . . . 112 I N . 27525 1 290 . 1 1 91 91 GLN H H 1 8.296 0.000 . 1 . . . . . 113 Q HN . 27525 1 291 . 1 1 91 91 GLN C C 13 174.538 0.000 . 1 . . . . . 113 Q C . 27525 1 292 . 1 1 91 91 GLN CA C 13 55.206 0.000 . 1 . . . . . 113 Q CA . 27525 1 293 . 1 1 91 91 GLN CB C 13 28.652 0.000 . 1 . . . . . 113 Q CB . 27525 1 294 . 1 1 91 91 GLN N N 15 128.613 0.000 . 1 . . . . . 113 Q N . 27525 1 295 . 1 1 92 92 ILE H H 1 7.733 0.000 . 1 . . . . . 114 I HN . 27525 1 296 . 1 1 92 92 ILE CA C 13 58.849 0.000 . 1 . . . . . 114 I CA . 27525 1 297 . 1 1 92 92 ILE CB C 13 38.846 0.000 . 1 . . . . . 114 I CB . 27525 1 298 . 1 1 92 92 ILE N N 15 125.388 0.000 . 1 . . . . . 114 I N . 27525 1 299 . 1 1 94 94 GLY H H 1 8.561 0.000 . 1 . . . . . 116 G HN . 27525 1 300 . 1 1 94 94 GLY C C 13 174.327 0.000 . 1 . . . . . 116 G C . 27525 1 301 . 1 1 94 94 GLY CA C 13 45.221 0.000 . 1 . . . . . 116 G CA . 27525 1 302 . 1 1 94 94 GLY N N 15 110.548 0.000 . 1 . . . . . 116 G N . 27525 1 303 . 1 1 95 95 ILE H H 1 7.832 0.000 . 1 . . . . . 117 I HN . 27525 1 304 . 1 1 95 95 ILE C C 13 176.157 0.000 . 1 . . . . . 117 I C . 27525 1 305 . 1 1 95 95 ILE CA C 13 60.795 0.000 . 1 . . . . . 117 I CA . 27525 1 306 . 1 1 95 95 ILE CB C 13 38.455 0.000 . 1 . . . . . 117 I CB . 27525 1 307 . 1 1 95 95 ILE N N 15 119.923 0.000 . 1 . . . . . 117 I N . 27525 1 308 . 1 1 96 96 MET H H 1 8.581 0.000 . 1 . . . . . 118 M HN . 27525 1 309 . 1 1 96 96 MET C C 13 175.997 0.000 . 1 . . . . . 118 M C . 27525 1 310 . 1 1 96 96 MET CA C 13 56.502 0.000 . 1 . . . . . 118 M CA . 27525 1 311 . 1 1 96 96 MET CB C 13 31.449 0.000 . 1 . . . . . 118 M CB . 27525 1 312 . 1 1 96 96 MET N N 15 122.548 0.000 . 1 . . . . . 118 M N . 27525 1 313 . 1 1 97 97 ASN H H 1 8.247 0.000 . 1 . . . . . 119 N HN . 27525 1 314 . 1 1 97 97 ASN C C 13 173.949 0.000 . 1 . . . . . 119 N C . 27525 1 315 . 1 1 97 97 ASN CA C 13 52.994 0.000 . 1 . . . . . 119 N CA . 27525 1 316 . 1 1 97 97 ASN CB C 13 39.306 0.000 . 1 . . . . . 119 N CB . 27525 1 317 . 1 1 97 97 ASN N N 15 117.698 0.000 . 1 . . . . . 119 N N . 27525 1 318 . 1 1 98 98 ASP H H 1 8.245 0.000 . 1 . . . . . 120 D HN . 27525 1 319 . 1 1 98 98 ASP CA C 13 54.762 0.000 . 1 . . . . . 120 D CA . 27525 1 320 . 1 1 98 98 ASP CB C 13 41.076 0.000 . 1 . . . . . 120 D CB . 27525 1 321 . 1 1 98 98 ASP N N 15 120.003 0.000 . 1 . . . . . 120 D N . 27525 1 322 . 1 1 99 99 GLU H H 1 8.118 0.000 . 1 . . . . . 121 E HN . 27525 1 323 . 1 1 99 99 GLU C C 13 174.458 0.000 . 1 . . . . . 121 E C . 27525 1 324 . 1 1 99 99 GLU CA C 13 55.997 0.000 . 1 . . . . . 121 E CA . 27525 1 325 . 1 1 99 99 GLU CB C 13 31.049 0.000 . 1 . . . . . 121 E CB . 27525 1 326 . 1 1 99 99 GLU N N 15 121.048 0.000 . 1 . . . . . 121 E N . 27525 1 327 . 1 1 100 100 LYS H H 1 7.873 0.000 . 1 . . . . . 122 K HN . 27525 1 328 . 1 1 100 100 LYS C C 13 174.196 0.000 . 1 . . . . . 122 K C . 27525 1 329 . 1 1 100 100 LYS CA C 13 54.790 0.000 . 1 . . . . . 122 K CA . 27525 1 330 . 1 1 100 100 LYS CB C 13 34.700 0.000 . 1 . . . . . 122 K CB . 27525 1 331 . 1 1 100 100 LYS N N 15 122.110 0.000 . 1 . . . . . 122 K N . 27525 1 332 . 1 1 101 101 PHE H H 1 9.016 0.000 . 1 . . . . . 123 F HN . 27525 1 333 . 1 1 101 101 PHE CA C 13 57.289 0.000 . 1 . . . . . 123 F CA . 27525 1 334 . 1 1 101 101 PHE CB C 13 41.662 0.000 . 1 . . . . . 123 F CB . 27525 1 335 . 1 1 101 101 PHE N N 15 122.042 0.000 . 1 . . . . . 123 F N . 27525 1 336 . 1 1 102 102 ASN H H 1 8.466 0.000 . 1 . . . . . 124 N HN . 27525 1 337 . 1 1 102 102 ASN C C 13 175.086 0.000 . 1 . . . . . 124 N C . 27525 1 338 . 1 1 102 102 ASN CA C 13 52.461 0.000 . 1 . . . . . 124 N CA . 27525 1 339 . 1 1 102 102 ASN CB C 13 41.205 0.000 . 1 . . . . . 124 N CB . 27525 1 340 . 1 1 102 102 ASN N N 15 120.610 0.000 . 1 . . . . . 124 N N . 27525 1 341 . 1 1 103 103 LEU H H 1 9.801 0.000 . 1 . . . . . 125 L HN . 27525 1 342 . 1 1 103 103 LEU C C 13 174.604 0.000 . 1 . . . . . 125 L C . 27525 1 343 . 1 1 103 103 LEU CA C 13 54.425 0.000 . 1 . . . . . 125 L CA . 27525 1 344 . 1 1 103 103 LEU CB C 13 45.770 0.000 . 1 . . . . . 125 L CB . 27525 1 345 . 1 1 103 103 LEU N N 15 126.048 0.000 . 1 . . . . . 125 L N . 27525 1 346 . 1 1 104 104 LYS H H 1 8.943 0.000 . 1 . . . . . 126 K HN . 27525 1 347 . 1 1 104 104 LYS C C 13 173.234 0.000 . 1 . . . . . 126 K C . 27525 1 348 . 1 1 104 104 LYS CA C 13 55.716 0.000 . 1 . . . . . 126 K CA . 27525 1 349 . 1 1 104 104 LYS CB C 13 34.919 0.000 . 1 . . . . . 126 K CB . 27525 1 350 . 1 1 104 104 LYS N N 15 123.485 0.000 . 1 . . . . . 126 K N . 27525 1 351 . 1 1 105 105 LEU H H 1 9.474 0.000 . 1 . . . . . 127 L HN . 27525 1 352 . 1 1 105 105 LEU C C 13 175.810 0.000 . 1 . . . . . 127 L C . 27525 1 353 . 1 1 105 105 LEU CA C 13 53.499 0.000 . 1 . . . . . 127 L CA . 27525 1 354 . 1 1 105 105 LEU CB C 13 44.413 0.000 . 1 . . . . . 127 L CB . 27525 1 355 . 1 1 105 105 LEU N N 15 129.485 0.000 . 1 . . . . . 127 L N . 27525 1 356 . 1 1 106 106 VAL H H 1 9.426 0.000 . 1 . . . . . 128 V HN . 27525 1 357 . 1 1 106 106 VAL C C 13 173.800 0.000 . 1 . . . . . 128 V C . 27525 1 358 . 1 1 106 106 VAL CA C 13 62.142 0.000 . 1 . . . . . 128 V CA . 27525 1 359 . 1 1 106 106 VAL CB C 13 34.133 0.000 . 1 . . . . . 128 V CB . 27525 1 360 . 1 1 106 106 VAL N N 15 130.173 0.000 . 1 . . . . . 128 V N . 27525 1 361 . 1 1 107 107 ILE H H 1 7.920 0.000 . 1 . . . . . 129 I HN . 27525 1 362 . 1 1 107 107 ILE C C 13 174.469 0.000 . 1 . . . . . 129 I C . 27525 1 363 . 1 1 107 107 ILE CA C 13 58.129 0.000 . 1 . . . . . 129 I CA . 27525 1 364 . 1 1 107 107 ILE CB C 13 38.389 0.000 . 1 . . . . . 129 I CB . 27525 1 365 . 1 1 107 107 ILE N N 15 127.173 0.000 . 1 . . . . . 129 I N . 27525 1 366 . 1 1 108 108 LYS H H 1 8.091 0.000 . 1 . . . . . 130 K HN . 27525 1 367 . 1 1 108 108 LYS C C 13 179.983 0.000 . 1 . . . . . 130 K C . 27525 1 368 . 1 1 108 108 LYS CA C 13 57.147 0.000 . 1 . . . . . 130 K CA . 27525 1 369 . 1 1 108 108 LYS CB C 13 35.312 0.000 . 1 . . . . . 130 K CB . 27525 1 370 . 1 1 108 108 LYS N N 15 131.548 0.000 . 1 . . . . . 130 K N . 27525 1 stop_ save_