data_11572 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11572 _Entry.Title ; Chemical shift assignments of the human Smoothelin CH domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-07-31 _Entry.Accession_date 2014-07-31 _Entry.Last_release_date 2014-08-04 _Entry.Original_release_date 2014-08-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Takuma Kasai . . . . 11572 2 Seizo Koshiba . . . . 11572 3 Jun Yokoyama . . . . 11572 4 Takanori Kigawa . . . . 11572 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11572 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 352 11572 '15N chemical shifts' 125 11572 '1H chemical shifts' 74 11572 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 . . 2018-12-11 . original BMRB . 11572 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11572 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s10858-015-9978-8 _Citation.PubMed_ID 26293126 _Citation.Full_citation . _Citation.Title ; Stable isotope labeling strategy based on coding theory. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 63 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 213 _Citation.Page_last 221 _Citation.Year 2015 _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 Takuma Kasai . . . . 11572 1 2 Seizo Koshiba . . . . 11572 1 3 Jun Yokoyama . . . . 11572 1 4 Takanori Kigawa . . . . 11572 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Amino-acid selective isotope labeling' 11572 1 SiCode 11572 1 'cell-free protein synthesis system' 11572 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11572 _Assembly.ID 1 _Assembly.Name 'Smoothelin CH domain' _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 'Smoothelin CH domain' 1 $Smoothelin_CH_domain A . yes native no no . . . 11572 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Smoothelin_CH_domain _Entity.Sf_category entity _Entity.Sf_framecode Smoothelin_CH_domain _Entity.Entry_ID 11572 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Smoothelin_CH_domain _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 ; GIKQMLLDWCRAKTRGYEHV DIQNFSSSWSDGMAFCALVH NFFPEAFDYGQLSPQNRRQN FEVAFSSAETHADCPQLLDT EDMVRLREPDWKCVYTYIQE FYRCLVQKGLVKTKKS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residue 1 represents a non-native cloning artifact. This is the CH domain of human Smoothelin protein. ; _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 116 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'CH domain' _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 P53814-5 . Smoothelin . . . . . . . . . . . . . . 11572 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 1 GLY . 11572 1 2 2 ILE . 11572 1 3 3 LYS . 11572 1 4 4 GLN . 11572 1 5 5 MET . 11572 1 6 6 LEU . 11572 1 7 7 LEU . 11572 1 8 8 ASP . 11572 1 9 9 TRP . 11572 1 10 10 CYS . 11572 1 11 11 ARG . 11572 1 12 12 ALA . 11572 1 13 13 LYS . 11572 1 14 14 THR . 11572 1 15 15 ARG . 11572 1 16 16 GLY . 11572 1 17 17 TYR . 11572 1 18 18 GLU . 11572 1 19 19 HIS . 11572 1 20 20 VAL . 11572 1 21 21 ASP . 11572 1 22 22 ILE . 11572 1 23 23 GLN . 11572 1 24 24 ASN . 11572 1 25 25 PHE . 11572 1 26 26 SER . 11572 1 27 27 SER . 11572 1 28 28 SER . 11572 1 29 29 TRP . 11572 1 30 30 SER . 11572 1 31 31 ASP . 11572 1 32 32 GLY . 11572 1 33 33 MET . 11572 1 34 34 ALA . 11572 1 35 35 PHE . 11572 1 36 36 CYS . 11572 1 37 37 ALA . 11572 1 38 38 LEU . 11572 1 39 39 VAL . 11572 1 40 40 HIS . 11572 1 41 41 ASN . 11572 1 42 42 PHE . 11572 1 43 43 PHE . 11572 1 44 44 PRO . 11572 1 45 45 GLU . 11572 1 46 46 ALA . 11572 1 47 47 PHE . 11572 1 48 48 ASP . 11572 1 49 49 TYR . 11572 1 50 50 GLY . 11572 1 51 51 GLN . 11572 1 52 52 LEU . 11572 1 53 53 SER . 11572 1 54 54 PRO . 11572 1 55 55 GLN . 11572 1 56 56 ASN . 11572 1 57 57 ARG . 11572 1 58 58 ARG . 11572 1 59 59 GLN . 11572 1 60 60 ASN . 11572 1 61 61 PHE . 11572 1 62 62 GLU . 11572 1 63 63 VAL . 11572 1 64 64 ALA . 11572 1 65 65 PHE . 11572 1 66 66 SER . 11572 1 67 67 SER . 11572 1 68 68 ALA . 11572 1 69 69 GLU . 11572 1 70 70 THR . 11572 1 71 71 HIS . 11572 1 72 72 ALA . 11572 1 73 73 ASP . 11572 1 74 74 CYS . 11572 1 75 75 PRO . 11572 1 76 76 GLN . 11572 1 77 77 LEU . 11572 1 78 78 LEU . 11572 1 79 79 ASP . 11572 1 80 80 THR . 11572 1 81 81 GLU . 11572 1 82 82 ASP . 11572 1 83 83 MET . 11572 1 84 84 VAL . 11572 1 85 85 ARG . 11572 1 86 86 LEU . 11572 1 87 87 ARG . 11572 1 88 88 GLU . 11572 1 89 89 PRO . 11572 1 90 90 ASP . 11572 1 91 91 TRP . 11572 1 92 92 LYS . 11572 1 93 93 CYS . 11572 1 94 94 VAL . 11572 1 95 95 TYR . 11572 1 96 96 THR . 11572 1 97 97 TYR . 11572 1 98 98 ILE . 11572 1 99 99 GLN . 11572 1 100 100 GLU . 11572 1 101 101 PHE . 11572 1 102 102 TYR . 11572 1 103 103 ARG . 11572 1 104 104 CYS . 11572 1 105 105 LEU . 11572 1 106 106 VAL . 11572 1 107 107 GLN . 11572 1 108 108 LYS . 11572 1 109 109 GLY . 11572 1 110 110 LEU . 11572 1 111 111 VAL . 11572 1 112 112 LYS . 11572 1 113 113 THR . 11572 1 114 114 LYS . 11572 1 115 115 LYS . 11572 1 116 116 SER . 11572 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 11572 1 . ILE 2 2 11572 1 . LYS 3 3 11572 1 . GLN 4 4 11572 1 . MET 5 5 11572 1 . LEU 6 6 11572 1 . LEU 7 7 11572 1 . ASP 8 8 11572 1 . TRP 9 9 11572 1 . CYS 10 10 11572 1 . ARG 11 11 11572 1 . ALA 12 12 11572 1 . LYS 13 13 11572 1 . THR 14 14 11572 1 . ARG 15 15 11572 1 . GLY 16 16 11572 1 . TYR 17 17 11572 1 . GLU 18 18 11572 1 . HIS 19 19 11572 1 . VAL 20 20 11572 1 . ASP 21 21 11572 1 . ILE 22 22 11572 1 . GLN 23 23 11572 1 . ASN 24 24 11572 1 . PHE 25 25 11572 1 . SER 26 26 11572 1 . SER 27 27 11572 1 . SER 28 28 11572 1 . TRP 29 29 11572 1 . SER 30 30 11572 1 . ASP 31 31 11572 1 . GLY 32 32 11572 1 . MET 33 33 11572 1 . ALA 34 34 11572 1 . PHE 35 35 11572 1 . CYS 36 36 11572 1 . ALA 37 37 11572 1 . LEU 38 38 11572 1 . VAL 39 39 11572 1 . HIS 40 40 11572 1 . ASN 41 41 11572 1 . PHE 42 42 11572 1 . PHE 43 43 11572 1 . PRO 44 44 11572 1 . GLU 45 45 11572 1 . ALA 46 46 11572 1 . PHE 47 47 11572 1 . ASP 48 48 11572 1 . TYR 49 49 11572 1 . GLY 50 50 11572 1 . GLN 51 51 11572 1 . LEU 52 52 11572 1 . SER 53 53 11572 1 . PRO 54 54 11572 1 . GLN 55 55 11572 1 . ASN 56 56 11572 1 . ARG 57 57 11572 1 . ARG 58 58 11572 1 . GLN 59 59 11572 1 . ASN 60 60 11572 1 . PHE 61 61 11572 1 . GLU 62 62 11572 1 . VAL 63 63 11572 1 . ALA 64 64 11572 1 . PHE 65 65 11572 1 . SER 66 66 11572 1 . SER 67 67 11572 1 . ALA 68 68 11572 1 . GLU 69 69 11572 1 . THR 70 70 11572 1 . HIS 71 71 11572 1 . ALA 72 72 11572 1 . ASP 73 73 11572 1 . CYS 74 74 11572 1 . PRO 75 75 11572 1 . GLN 76 76 11572 1 . LEU 77 77 11572 1 . LEU 78 78 11572 1 . ASP 79 79 11572 1 . THR 80 80 11572 1 . GLU 81 81 11572 1 . ASP 82 82 11572 1 . MET 83 83 11572 1 . VAL 84 84 11572 1 . ARG 85 85 11572 1 . LEU 86 86 11572 1 . ARG 87 87 11572 1 . GLU 88 88 11572 1 . PRO 89 89 11572 1 . ASP 90 90 11572 1 . TRP 91 91 11572 1 . LYS 92 92 11572 1 . CYS 93 93 11572 1 . VAL 94 94 11572 1 . TYR 95 95 11572 1 . THR 96 96 11572 1 . TYR 97 97 11572 1 . ILE 98 98 11572 1 . GLN 99 99 11572 1 . GLU 100 100 11572 1 . PHE 101 101 11572 1 . TYR 102 102 11572 1 . ARG 103 103 11572 1 . CYS 104 104 11572 1 . LEU 105 105 11572 1 . VAL 106 106 11572 1 . GLN 107 107 11572 1 . LYS 108 108 11572 1 . GLY 109 109 11572 1 . LEU 110 110 11572 1 . VAL 111 111 11572 1 . LYS 112 112 11572 1 . THR 113 113 11572 1 . LYS 114 114 11572 1 . LYS 115 115 11572 1 . SER 116 116 11572 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 11572 _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 $Smoothelin_CH_domain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 11572 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 11572 _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 $Smoothelin_CH_domain . 'cell free synthesis' 'E. coli - cell free' . . . . . . . . . . . P120404-01 . . . 11572 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11572 _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 'Smoothelin CH domain' '[U-13C; U-15N]' . . 1 $Smoothelin_CH_domain . protein 0.9 . . mM . . . . 11572 1 2 Tris-Cl [U-2H] . . . . . buffer 20 . . mM . . . . 11572 1 3 'sodium chloride' 'natural abundance' . . . . . salt 100 . . mM . . . . 11572 1 4 DTT [U-2H] . . . . . . 1 . . mM . . . . 11572 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% (w/v)' . . . . 11572 1 6 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 11572 1 7 D2O [U-2H] . . . . . solvent 10 . . % . . . . 11572 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 11572 _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' 120 . mM 11572 1 pH 7.0 . pH 11572 1 pressure 1 . atm 11572 1 temperature 295 . K 11572 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 11572 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11572 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11572 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11572 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 20130801 _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' . . 11572 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11572 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 11572 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version 5.0.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 11572 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11572 3 stop_ save_ save_Kujira _Software.Sf_category software _Software.Sf_framecode Kujira _Software.Entry_ID 11572 _Software.ID 4 _Software.Type . _Software.Name Kujira _Software.Version 0.9843 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Naohiro Kobayashi' . . 11572 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11572 4 'data analysis' 11572 4 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 11572 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 11572 _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 Bruker Avance . 700 . . . 11572 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 11572 _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 . . . . . . . . . . . . . . . . 11572 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11572 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11572 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11572 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11572 1 6 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11572 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11572 1 8 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11572 1 9 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11572 1 10 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11572 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11572 1 12 '3D HCCH-COSY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11572 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11572 1 14 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11572 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 11572 _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 water protons . . . . ppm 4.803 internal indirect 0.251449530 . . . . . 11572 1 H 1 water protons . . . . ppm 4.803 internal direct 1.0 . . . . . 11572 1 N 15 water protons . . . . ppm 4.803 internal indirect 0.101329118 . . . . . 11572 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 11572 _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' 1 $sample_1 isotropic 11572 1 2 '2D 1H-13C HSQC aliphatic' 1 $sample_1 isotropic 11572 1 3 '2D 1H-13C HSQC aromatic' 1 $sample_1 isotropic 11572 1 4 '3D HNCO' 1 $sample_1 isotropic 11572 1 5 '3D HN(CA)CO' 1 $sample_1 isotropic 11572 1 13 '3D 1H-15N NOESY' 1 $sample_1 isotropic 11572 1 14 '3D 1H-13C NOESY' 1 $sample_1 isotropic 11572 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 2 2 ILE C C 13 176.741 0.300 . 1 . . . . . 2 ILE C . 11572 1 2 . 1 1 2 2 ILE CA C 13 63.575 0.300 . 1 . . . . . 2 ILE CA . 11572 1 3 . 1 1 2 2 ILE CB C 13 38.141 0.300 . 1 . . . . . 2 ILE CB . 11572 1 4 . 1 1 3 3 LYS C C 13 177.890 0.300 . 1 . . . . . 3 LYS C . 11572 1 5 . 1 1 3 3 LYS CA C 13 60.364 0.300 . 1 . . . . . 3 LYS CA . 11572 1 6 . 1 1 3 3 LYS CB C 13 32.369 0.300 . 1 . . . . . 3 LYS CB . 11572 1 7 . 1 1 3 3 LYS N N 15 123.119 0.300 . 1 . . . . . 3 LYS N . 11572 1 8 . 1 1 4 4 GLN HA H 1 3.968 0.030 . 1 . . . . . 4 GLN HA . 11572 1 9 . 1 1 4 4 GLN HB2 H 1 2.229 0.030 . 2 . . . . . 4 GLN HB2 . 11572 1 10 . 1 1 4 4 GLN HB3 H 1 2.068 0.030 . 2 . . . . . 4 GLN HB3 . 11572 1 11 . 1 1 4 4 GLN HG2 H 1 2.486 0.030 . 1 . . . . . 4 GLN HG2 . 11572 1 12 . 1 1 4 4 GLN HG3 H 1 2.486 0.030 . 1 . . . . . 4 GLN HG3 . 11572 1 13 . 1 1 4 4 GLN C C 13 177.798 0.300 . 1 . . . . . 4 GLN C . 11572 1 14 . 1 1 4 4 GLN CA C 13 58.496 0.300 . 1 . . . . . 4 GLN CA . 11572 1 15 . 1 1 4 4 GLN CB C 13 28.122 0.300 . 1 . . . . . 4 GLN CB . 11572 1 16 . 1 1 4 4 GLN CG C 13 33.809 0.300 . 1 . . . . . 4 GLN CG . 11572 1 17 . 1 1 4 4 GLN N N 15 118.914 0.300 . 1 . . . . . 4 GLN N . 11572 1 18 . 1 1 4 4 GLN NE2 N 15 115.303 0.300 . 1 . . . . . 4 GLN NE2 . 11572 1 19 . 1 1 5 5 MET C C 13 179.838 0.300 . 1 . . . . . 5 MET C . 11572 1 20 . 1 1 5 5 MET CA C 13 59.301 0.300 . 1 . . . . . 5 MET CA . 11572 1 21 . 1 1 5 5 MET CB C 13 32.362 0.300 . 1 . . . . . 5 MET CB . 11572 1 22 . 1 1 5 5 MET N N 15 119.250 0.300 . 1 . . . . . 5 MET N . 11572 1 23 . 1 1 6 6 LEU C C 13 179.792 0.300 . 1 . . . . . 6 LEU C . 11572 1 24 . 1 1 6 6 LEU CA C 13 57.729 0.300 . 1 . . . . . 6 LEU CA . 11572 1 25 . 1 1 6 6 LEU CB C 13 42.077 0.300 . 1 . . . . . 6 LEU CB . 11572 1 26 . 1 1 6 6 LEU N N 15 121.625 0.300 . 1 . . . . . 6 LEU N . 11572 1 27 . 1 1 7 7 LEU C C 13 179.010 0.300 . 1 . . . . . 7 LEU C . 11572 1 28 . 1 1 7 7 LEU CA C 13 59.144 0.300 . 1 . . . . . 7 LEU CA . 11572 1 29 . 1 1 7 7 LEU CB C 13 41.144 0.300 . 1 . . . . . 7 LEU CB . 11572 1 30 . 1 1 7 7 LEU N N 15 124.890 0.300 . 1 . . . . . 7 LEU N . 11572 1 31 . 1 1 8 8 ASP C C 13 179.408 0.300 . 1 . . . . . 8 ASP C . 11572 1 32 . 1 1 8 8 ASP CA C 13 57.738 0.300 . 1 . . . . . 8 ASP CA . 11572 1 33 . 1 1 8 8 ASP CB C 13 40.083 0.300 . 1 . . . . . 8 ASP CB . 11572 1 34 . 1 1 8 8 ASP N N 15 119.083 0.300 . 1 . . . . . 8 ASP N . 11572 1 35 . 1 1 9 9 TRP HA H 1 4.509 0.030 . 1 . . . . . 9 TRP HA . 11572 1 36 . 1 1 9 9 TRP HB2 H 1 3.511 0.030 . 2 . . . . . 9 TRP HB2 . 11572 1 37 . 1 1 9 9 TRP HB3 H 1 3.969 0.030 . 2 . . . . . 9 TRP HB3 . 11572 1 38 . 1 1 9 9 TRP HD1 H 1 7.582 0.030 . 1 . . . . . 9 TRP HD1 . 11572 1 39 . 1 1 9 9 TRP HE1 H 1 10.199 0.030 . 1 . . . . . 9 TRP HE1 . 11572 1 40 . 1 1 9 9 TRP C C 13 177.354 0.300 . 1 . . . . . 9 TRP C . 11572 1 41 . 1 1 9 9 TRP CA C 13 62.312 0.300 . 1 . . . . . 9 TRP CA . 11572 1 42 . 1 1 9 9 TRP CB C 13 28.424 0.300 . 1 . . . . . 9 TRP CB . 11572 1 43 . 1 1 9 9 TRP CD1 C 13 127.102 0.300 . 1 . . . . . 9 TRP CD1 . 11572 1 44 . 1 1 9 9 TRP N N 15 125.304 0.300 . 1 . . . . . 9 TRP N . 11572 1 45 . 1 1 9 9 TRP NE1 N 15 129.256 0.300 . 1 . . . . . 9 TRP NE1 . 11572 1 46 . 1 1 10 10 CYS C C 13 178.289 0.300 . 1 . . . . . 10 CYS C . 11572 1 47 . 1 1 10 10 CYS CA C 13 64.648 0.300 . 1 . . . . . 10 CYS CA . 11572 1 48 . 1 1 10 10 CYS CB C 13 27.382 0.300 . 1 . . . . . 10 CYS CB . 11572 1 49 . 1 1 10 10 CYS N N 15 117.586 0.300 . 1 . . . . . 10 CYS N . 11572 1 50 . 1 1 11 11 ARG C C 13 177.998 0.300 . 1 . . . . . 11 ARG C . 11572 1 51 . 1 1 11 11 ARG CA C 13 59.926 0.300 . 1 . . . . . 11 ARG CA . 11572 1 52 . 1 1 11 11 ARG CB C 13 30.300 0.300 . 1 . . . . . 11 ARG CB . 11572 1 53 . 1 1 11 11 ARG N N 15 119.679 0.300 . 1 . . . . . 11 ARG N . 11572 1 54 . 1 1 12 12 ALA C C 13 181.064 0.300 . 1 . . . . . 12 ALA C . 11572 1 55 . 1 1 12 12 ALA CA C 13 55.178 0.300 . 1 . . . . . 12 ALA CA . 11572 1 56 . 1 1 12 12 ALA CB C 13 18.203 0.300 . 1 . . . . . 12 ALA CB . 11572 1 57 . 1 1 12 12 ALA N N 15 121.796 0.300 . 1 . . . . . 12 ALA N . 11572 1 58 . 1 1 13 13 LYS C C 13 175.591 0.300 . 1 . . . . . 13 LYS C . 11572 1 59 . 1 1 13 13 LYS CA C 13 55.347 0.300 . 1 . . . . . 13 LYS CA . 11572 1 60 . 1 1 13 13 LYS CB C 13 31.198 0.300 . 1 . . . . . 13 LYS CB . 11572 1 61 . 1 1 13 13 LYS N N 15 114.302 0.300 . 1 . . . . . 13 LYS N . 11572 1 62 . 1 1 14 14 THR C C 13 174.703 0.300 . 1 . . . . . 14 THR C . 11572 1 63 . 1 1 14 14 THR CA C 13 60.712 0.300 . 1 . . . . . 14 THR CA . 11572 1 64 . 1 1 14 14 THR CB C 13 69.500 0.300 . 1 . . . . . 14 THR CB . 11572 1 65 . 1 1 14 14 THR N N 15 102.236 0.300 . 1 . . . . . 14 THR N . 11572 1 66 . 1 1 15 15 ARG C C 13 177.538 0.300 . 1 . . . . . 15 ARG C . 11572 1 67 . 1 1 15 15 ARG CA C 13 58.062 0.300 . 1 . . . . . 15 ARG CA . 11572 1 68 . 1 1 15 15 ARG CB C 13 30.148 0.300 . 1 . . . . . 15 ARG CB . 11572 1 69 . 1 1 15 15 ARG N N 15 124.495 0.300 . 1 . . . . . 15 ARG N . 11572 1 70 . 1 1 16 16 GLY C C 13 174.150 0.300 . 1 . . . . . 16 GLY C . 11572 1 71 . 1 1 16 16 GLY CA C 13 45.034 0.300 . 1 . . . . . 16 GLY CA . 11572 1 72 . 1 1 16 16 GLY N N 15 112.879 0.300 . 1 . . . . . 16 GLY N . 11572 1 73 . 1 1 17 17 TYR C C 13 176.297 0.300 . 1 . . . . . 17 TYR C . 11572 1 74 . 1 1 17 17 TYR CA C 13 59.077 0.300 . 1 . . . . . 17 TYR CA . 11572 1 75 . 1 1 17 17 TYR CB C 13 37.897 0.300 . 1 . . . . . 17 TYR CB . 11572 1 76 . 1 1 17 17 TYR N N 15 120.537 0.300 . 1 . . . . . 17 TYR N . 11572 1 77 . 1 1 18 18 GLU C C 13 176.036 0.300 . 1 . . . . . 18 GLU C . 11572 1 78 . 1 1 18 18 GLU CA C 13 57.074 0.300 . 1 . . . . . 18 GLU CA . 11572 1 79 . 1 1 18 18 GLU CB C 13 30.267 0.300 . 1 . . . . . 18 GLU CB . 11572 1 80 . 1 1 18 18 GLU N N 15 125.973 0.300 . 1 . . . . . 18 GLU N . 11572 1 81 . 1 1 19 19 HIS C C 13 174.151 0.300 . 1 . . . . . 19 HIS C . 11572 1 82 . 1 1 19 19 HIS CA C 13 58.086 0.300 . 1 . . . . . 19 HIS CA . 11572 1 83 . 1 1 19 19 HIS CB C 13 29.059 0.300 . 1 . . . . . 19 HIS CB . 11572 1 84 . 1 1 19 19 HIS N N 15 113.371 0.300 . 1 . . . . . 19 HIS N . 11572 1 85 . 1 1 20 20 VAL C C 13 175.039 0.300 . 1 . . . . . 20 VAL C . 11572 1 86 . 1 1 20 20 VAL CA C 13 62.028 0.300 . 1 . . . . . 20 VAL CA . 11572 1 87 . 1 1 20 20 VAL CB C 13 34.051 0.300 . 1 . . . . . 20 VAL CB . 11572 1 88 . 1 1 20 20 VAL N N 15 118.276 0.300 . 1 . . . . . 20 VAL N . 11572 1 89 . 1 1 21 21 ASP C C 13 174.733 0.300 . 1 . . . . . 21 ASP C . 11572 1 90 . 1 1 21 21 ASP CA C 13 54.189 0.300 . 1 . . . . . 21 ASP CA . 11572 1 91 . 1 1 21 21 ASP CB C 13 41.375 0.300 . 1 . . . . . 21 ASP CB . 11572 1 92 . 1 1 21 21 ASP N N 15 128.480 0.300 . 1 . . . . . 21 ASP N . 11572 1 93 . 1 1 22 22 ILE C C 13 175.208 0.300 . 1 . . . . . 22 ILE C . 11572 1 94 . 1 1 22 22 ILE CA C 13 62.689 0.300 . 1 . . . . . 22 ILE CA . 11572 1 95 . 1 1 22 22 ILE CB C 13 37.568 0.300 . 1 . . . . . 22 ILE CB . 11572 1 96 . 1 1 22 22 ILE N N 15 125.389 0.300 . 1 . . . . . 22 ILE N . 11572 1 97 . 1 1 23 23 GLN HA H 1 4.410 0.030 . 1 . . . . . 23 GLN HA . 11572 1 98 . 1 1 23 23 GLN HB2 H 1 1.482 0.030 . 2 . . . . . 23 GLN HB2 . 11572 1 99 . 1 1 23 23 GLN HB3 H 1 2.327 0.030 . 2 . . . . . 23 GLN HB3 . 11572 1 100 . 1 1 23 23 GLN HG2 H 1 2.059 0.030 . 2 . . . . . 23 GLN HG2 . 11572 1 101 . 1 1 23 23 GLN HG3 H 1 2.237 0.030 . 2 . . . . . 23 GLN HG3 . 11572 1 102 . 1 1 23 23 GLN C C 13 174.626 0.300 . 1 . . . . . 23 GLN C . 11572 1 103 . 1 1 23 23 GLN CA C 13 54.669 0.300 . 1 . . . . . 23 GLN CA . 11572 1 104 . 1 1 23 23 GLN CB C 13 31.291 0.300 . 1 . . . . . 23 GLN CB . 11572 1 105 . 1 1 23 23 GLN CG C 13 32.265 0.300 . 1 . . . . . 23 GLN CG . 11572 1 106 . 1 1 23 23 GLN N N 15 125.469 0.300 . 1 . . . . . 23 GLN N . 11572 1 107 . 1 1 23 23 GLN NE2 N 15 114.281 0.300 . 1 . . . . . 23 GLN NE2 . 11572 1 108 . 1 1 24 24 ASN HA H 1 4.456 0.030 . 1 . . . . . 24 ASN HA . 11572 1 109 . 1 1 24 24 ASN HB2 H 1 3.221 0.030 . 1 . . . . . 24 ASN HB2 . 11572 1 110 . 1 1 24 24 ASN HB3 H 1 3.221 0.030 . 1 . . . . . 24 ASN HB3 . 11572 1 111 . 1 1 24 24 ASN HD21 H 1 7.981 0.030 . 2 . . . . . 24 ASN HD21 . 11572 1 112 . 1 1 24 24 ASN HD22 H 1 7.035 0.030 . 2 . . . . . 24 ASN HD22 . 11572 1 113 . 1 1 24 24 ASN C C 13 174.120 0.300 . 1 . . . . . 24 ASN C . 11572 1 114 . 1 1 24 24 ASN CA C 13 52.224 0.300 . 1 . . . . . 24 ASN CA . 11572 1 115 . 1 1 24 24 ASN CB C 13 39.354 0.300 . 1 . . . . . 24 ASN CB . 11572 1 116 . 1 1 24 24 ASN N N 15 114.661 0.300 . 1 . . . . . 24 ASN N . 11572 1 117 . 1 1 24 24 ASN ND2 N 15 117.970 0.300 . 1 . . . . . 24 ASN ND2 . 11572 1 118 . 1 1 25 25 PHE C C 13 172.643 0.300 . 1 . . . . . 25 PHE C . 11572 1 119 . 1 1 25 25 PHE CA C 13 59.499 0.300 . 1 . . . . . 25 PHE CA . 11572 1 120 . 1 1 25 25 PHE CB C 13 39.578 0.300 . 1 . . . . . 25 PHE CB . 11572 1 121 . 1 1 25 25 PHE N N 15 116.728 0.300 . 1 . . . . . 25 PHE N . 11572 1 122 . 1 1 26 26 SER C C 13 176.036 0.300 . 1 . . . . . 26 SER C . 11572 1 123 . 1 1 26 26 SER CA C 13 57.544 0.300 . 1 . . . . . 26 SER CA . 11572 1 124 . 1 1 26 26 SER CB C 13 63.966 0.300 . 1 . . . . . 26 SER CB . 11572 1 125 . 1 1 26 26 SER N N 15 111.306 0.300 . 1 . . . . . 26 SER N . 11572 1 126 . 1 1 27 27 SER C C 13 177.676 0.300 . 1 . . . . . 27 SER C . 11572 1 127 . 1 1 27 27 SER CA C 13 61.789 0.300 . 1 . . . . . 27 SER CA . 11572 1 128 . 1 1 27 27 SER CB C 13 62.613 0.300 . 1 . . . . . 27 SER CB . 11572 1 129 . 1 1 27 27 SER N N 15 122.837 0.300 . 1 . . . . . 27 SER N . 11572 1 130 . 1 1 28 28 SER C C 13 173.537 0.300 . 1 . . . . . 28 SER C . 11572 1 131 . 1 1 28 28 SER CA C 13 61.307 0.300 . 1 . . . . . 28 SER CA . 11572 1 132 . 1 1 28 28 SER CB C 13 63.862 0.300 . 1 . . . . . 28 SER CB . 11572 1 133 . 1 1 28 28 SER N N 15 119.804 0.300 . 1 . . . . . 28 SER N . 11572 1 134 . 1 1 29 29 TRP HA H 1 4.469 0.030 . 1 . . . . . 29 TRP HA . 11572 1 135 . 1 1 29 29 TRP HB2 H 1 2.932 0.030 . 2 . . . . . 29 TRP HB2 . 11572 1 136 . 1 1 29 29 TRP HB3 H 1 3.536 0.030 . 2 . . . . . 29 TRP HB3 . 11572 1 137 . 1 1 29 29 TRP HD1 H 1 6.972 0.030 . 1 . . . . . 29 TRP HD1 . 11572 1 138 . 1 1 29 29 TRP HE1 H 1 10.357 0.030 . 1 . . . . . 29 TRP HE1 . 11572 1 139 . 1 1 29 29 TRP C C 13 177.661 0.300 . 1 . . . . . 29 TRP C . 11572 1 140 . 1 1 29 29 TRP CA C 13 57.478 0.300 . 1 . . . . . 29 TRP CA . 11572 1 141 . 1 1 29 29 TRP CB C 13 28.863 0.300 . 1 . . . . . 29 TRP CB . 11572 1 142 . 1 1 29 29 TRP CD1 C 13 126.785 0.300 . 1 . . . . . 29 TRP CD1 . 11572 1 143 . 1 1 29 29 TRP N N 15 120.015 0.300 . 1 . . . . . 29 TRP N . 11572 1 144 . 1 1 29 29 TRP NE1 N 15 129.074 0.300 . 1 . . . . . 29 TRP NE1 . 11572 1 145 . 1 1 30 30 SER C C 13 174.963 0.300 . 1 . . . . . 30 SER C . 11572 1 146 . 1 1 30 30 SER CA C 13 62.023 0.300 . 1 . . . . . 30 SER CA . 11572 1 147 . 1 1 30 30 SER CB C 13 64.838 0.300 . 1 . . . . . 30 SER CB . 11572 1 148 . 1 1 30 30 SER N N 15 115.374 0.300 . 1 . . . . . 30 SER N . 11572 1 149 . 1 1 31 31 ASP C C 13 175.346 0.300 . 1 . . . . . 31 ASP C . 11572 1 150 . 1 1 31 31 ASP CA C 13 53.247 0.300 . 1 . . . . . 31 ASP CA . 11572 1 151 . 1 1 31 31 ASP CB C 13 40.393 0.300 . 1 . . . . . 31 ASP CB . 11572 1 152 . 1 1 31 31 ASP N N 15 117.950 0.300 . 1 . . . . . 31 ASP N . 11572 1 153 . 1 1 32 32 GLY C C 13 174.488 0.300 . 1 . . . . . 32 GLY C . 11572 1 154 . 1 1 32 32 GLY CA C 13 47.075 0.300 . 1 . . . . . 32 GLY CA . 11572 1 155 . 1 1 32 32 GLY N N 15 106.051 0.300 . 1 . . . . . 32 GLY N . 11572 1 156 . 1 1 33 33 MET C C 13 178.258 0.300 . 1 . . . . . 33 MET C . 11572 1 157 . 1 1 33 33 MET CA C 13 56.919 0.300 . 1 . . . . . 33 MET CA . 11572 1 158 . 1 1 33 33 MET CB C 13 29.124 0.300 . 1 . . . . . 33 MET CB . 11572 1 159 . 1 1 33 33 MET N N 15 120.675 0.300 . 1 . . . . . 33 MET N . 11572 1 160 . 1 1 34 34 ALA C C 13 179.179 0.300 . 1 . . . . . 34 ALA C . 11572 1 161 . 1 1 34 34 ALA CA C 13 55.995 0.300 . 1 . . . . . 34 ALA CA . 11572 1 162 . 1 1 34 34 ALA CB C 13 17.320 0.300 . 1 . . . . . 34 ALA CB . 11572 1 163 . 1 1 34 34 ALA N N 15 121.379 0.300 . 1 . . . . . 34 ALA N . 11572 1 164 . 1 1 35 35 PHE C C 13 177.952 0.300 . 1 . . . . . 35 PHE C . 11572 1 165 . 1 1 35 35 PHE CA C 13 62.442 0.300 . 1 . . . . . 35 PHE CA . 11572 1 166 . 1 1 35 35 PHE CB C 13 39.633 0.300 . 1 . . . . . 35 PHE CB . 11572 1 167 . 1 1 35 35 PHE N N 15 114.427 0.300 . 1 . . . . . 35 PHE N . 11572 1 168 . 1 1 36 36 CYS C C 13 176.511 0.300 . 1 . . . . . 36 CYS C . 11572 1 169 . 1 1 36 36 CYS CA C 13 65.767 0.300 . 1 . . . . . 36 CYS CA . 11572 1 170 . 1 1 36 36 CYS CB C 13 27.401 0.300 . 1 . . . . . 36 CYS CB . 11572 1 171 . 1 1 36 36 CYS N N 15 116.234 0.300 . 1 . . . . . 36 CYS N . 11572 1 172 . 1 1 37 37 ALA C C 13 176.987 0.300 . 1 . . . . . 37 ALA C . 11572 1 173 . 1 1 37 37 ALA CA C 13 55.105 0.300 . 1 . . . . . 37 ALA CA . 11572 1 174 . 1 1 37 37 ALA CB C 13 19.489 0.300 . 1 . . . . . 37 ALA CB . 11572 1 175 . 1 1 37 37 ALA N N 15 123.985 0.300 . 1 . . . . . 37 ALA N . 11572 1 176 . 1 1 38 38 LEU C C 13 177.462 0.300 . 1 . . . . . 38 LEU C . 11572 1 177 . 1 1 38 38 LEU CA C 13 57.878 0.300 . 1 . . . . . 38 LEU CA . 11572 1 178 . 1 1 38 38 LEU CB C 13 43.202 0.300 . 1 . . . . . 38 LEU CB . 11572 1 179 . 1 1 38 38 LEU N N 15 118.035 0.300 . 1 . . . . . 38 LEU N . 11572 1 180 . 1 1 39 39 VAL C C 13 178.228 0.300 . 1 . . . . . 39 VAL C . 11572 1 181 . 1 1 39 39 VAL CA C 13 67.149 0.300 . 1 . . . . . 39 VAL CA . 11572 1 182 . 1 1 39 39 VAL CB C 13 33.134 0.300 . 1 . . . . . 39 VAL CB . 11572 1 183 . 1 1 39 39 VAL N N 15 114.278 0.300 . 1 . . . . . 39 VAL N . 11572 1 184 . 1 1 40 40 HIS C C 13 175.668 0.300 . 1 . . . . . 40 HIS C . 11572 1 185 . 1 1 40 40 HIS CA C 13 61.699 0.300 . 1 . . . . . 40 HIS CA . 11572 1 186 . 1 1 40 40 HIS CB C 13 30.630 0.300 . 1 . . . . . 40 HIS CB . 11572 1 187 . 1 1 40 40 HIS N N 15 121.733 0.300 . 1 . . . . . 40 HIS N . 11572 1 188 . 1 1 41 41 ASN HA H 1 4.205 0.030 . 1 . . . . . 41 ASN HA . 11572 1 189 . 1 1 41 41 ASN HB2 H 1 2.281 0.030 . 2 . . . . . 41 ASN HB2 . 11572 1 190 . 1 1 41 41 ASN HB3 H 1 2.790 0.030 . 2 . . . . . 41 ASN HB3 . 11572 1 191 . 1 1 41 41 ASN HD21 H 1 6.093 0.030 . 2 . . . . . 41 ASN HD21 . 11572 1 192 . 1 1 41 41 ASN C C 13 177.216 0.300 . 1 . . . . . 41 ASN C . 11572 1 193 . 1 1 41 41 ASN CA C 13 57.621 0.300 . 1 . . . . . 41 ASN CA . 11572 1 194 . 1 1 41 41 ASN CB C 13 40.576 0.300 . 1 . . . . . 41 ASN CB . 11572 1 195 . 1 1 41 41 ASN N N 15 112.624 0.300 . 1 . . . . . 41 ASN N . 11572 1 196 . 1 1 41 41 ASN ND2 N 15 110.183 0.300 . 1 . . . . . 41 ASN ND2 . 11572 1 197 . 1 1 42 42 PHE C C 13 174.488 0.300 . 1 . . . . . 42 PHE C . 11572 1 198 . 1 1 42 42 PHE CA C 13 60.530 0.300 . 1 . . . . . 42 PHE CA . 11572 1 199 . 1 1 42 42 PHE CB C 13 41.466 0.300 . 1 . . . . . 42 PHE CB . 11572 1 200 . 1 1 42 42 PHE N N 15 112.348 0.300 . 1 . . . . . 42 PHE N . 11572 1 201 . 1 1 43 43 PHE C C 13 172.173 0.300 . 1 . . . . . 43 PHE C . 11572 1 202 . 1 1 43 43 PHE CA C 13 54.652 0.300 . 1 . . . . . 43 PHE CA . 11572 1 203 . 1 1 43 43 PHE CB C 13 38.812 0.300 . 1 . . . . . 43 PHE CB . 11572 1 204 . 1 1 43 43 PHE N N 15 117.514 0.300 . 1 . . . . . 43 PHE N . 11572 1 205 . 1 1 44 44 PRO C C 13 177.569 0.300 . 1 . . . . . 44 PRO C . 11572 1 206 . 1 1 44 44 PRO CA C 13 64.106 0.300 . 1 . . . . . 44 PRO CA . 11572 1 207 . 1 1 44 44 PRO CB C 13 31.119 0.300 . 1 . . . . . 44 PRO CB . 11572 1 208 . 1 1 45 45 GLU C C 13 177.983 0.300 . 1 . . . . . 45 GLU C . 11572 1 209 . 1 1 45 45 GLU CA C 13 56.164 0.300 . 1 . . . . . 45 GLU CA . 11572 1 210 . 1 1 45 45 GLU CB C 13 28.825 0.300 . 1 . . . . . 45 GLU CB . 11572 1 211 . 1 1 45 45 GLU N N 15 115.863 0.300 . 1 . . . . . 45 GLU N . 11572 1 212 . 1 1 46 46 ALA C C 13 177.477 0.300 . 1 . . . . . 46 ALA C . 11572 1 213 . 1 1 46 46 ALA CA C 13 55.201 0.300 . 1 . . . . . 46 ALA CA . 11572 1 214 . 1 1 46 46 ALA CB C 13 19.448 0.300 . 1 . . . . . 46 ALA CB . 11572 1 215 . 1 1 46 46 ALA N N 15 123.982 0.300 . 1 . . . . . 46 ALA N . 11572 1 216 . 1 1 47 47 PHE C C 13 172.127 0.300 . 1 . . . . . 47 PHE C . 11572 1 217 . 1 1 47 47 PHE CA C 13 55.899 0.300 . 1 . . . . . 47 PHE CA . 11572 1 218 . 1 1 47 47 PHE CB C 13 38.487 0.300 . 1 . . . . . 47 PHE CB . 11572 1 219 . 1 1 47 47 PHE N N 15 127.621 0.300 . 1 . . . . . 47 PHE N . 11572 1 220 . 1 1 48 48 ASP C C 13 177.277 0.300 . 1 . . . . . 48 ASP C . 11572 1 221 . 1 1 48 48 ASP CA C 13 52.249 0.300 . 1 . . . . . 48 ASP CA . 11572 1 222 . 1 1 48 48 ASP CB C 13 40.849 0.300 . 1 . . . . . 48 ASP CB . 11572 1 223 . 1 1 48 48 ASP N N 15 117.065 0.300 . 1 . . . . . 48 ASP N . 11572 1 224 . 1 1 49 49 TYR C C 13 176.863 0.300 . 1 . . . . . 49 TYR C . 11572 1 225 . 1 1 49 49 TYR CA C 13 61.694 0.300 . 1 . . . . . 49 TYR CA . 11572 1 226 . 1 1 49 49 TYR CB C 13 37.689 0.300 . 1 . . . . . 49 TYR CB . 11572 1 227 . 1 1 49 49 TYR N N 15 110.175 0.300 . 1 . . . . . 49 TYR N . 11572 1 228 . 1 1 50 50 GLY C C 13 174.733 0.300 . 1 . . . . . 50 GLY C . 11572 1 229 . 1 1 50 50 GLY CA C 13 46.347 0.300 . 1 . . . . . 50 GLY CA . 11572 1 230 . 1 1 50 50 GLY N N 15 103.343 0.300 . 1 . . . . . 50 GLY N . 11572 1 231 . 1 1 51 51 GLN HA H 1 4.322 0.030 . 1 . . . . . 51 GLN HA . 11572 1 232 . 1 1 51 51 GLN HB2 H 1 1.944 0.030 . 2 . . . . . 51 GLN HB2 . 11572 1 233 . 1 1 51 51 GLN HB3 H 1 2.335 0.030 . 2 . . . . . 51 GLN HB3 . 11572 1 234 . 1 1 51 51 GLN HG2 H 1 2.362 0.030 . 2 . . . . . 51 GLN HG2 . 11572 1 235 . 1 1 51 51 GLN HG3 H 1 2.451 0.030 . 2 . . . . . 51 GLN HG3 . 11572 1 236 . 1 1 51 51 GLN C C 13 176.097 0.300 . 1 . . . . . 51 GLN C . 11572 1 237 . 1 1 51 51 GLN CA C 13 55.473 0.300 . 1 . . . . . 51 GLN CA . 11572 1 238 . 1 1 51 51 GLN CB C 13 29.051 0.300 . 1 . . . . . 51 GLN CB . 11572 1 239 . 1 1 51 51 GLN CG C 13 33.922 0.300 . 1 . . . . . 51 GLN CG . 11572 1 240 . 1 1 51 51 GLN N N 15 116.196 0.300 . 1 . . . . . 51 GLN N . 11572 1 241 . 1 1 51 51 GLN NE2 N 15 113.526 0.300 . 1 . . . . . 51 GLN NE2 . 11572 1 242 . 1 1 52 52 LEU C C 13 176.941 0.300 . 1 . . . . . 52 LEU C . 11572 1 243 . 1 1 52 52 LEU CA C 13 54.161 0.300 . 1 . . . . . 52 LEU CA . 11572 1 244 . 1 1 52 52 LEU CB C 13 41.279 0.300 . 1 . . . . . 52 LEU CB . 11572 1 245 . 1 1 52 52 LEU N N 15 120.660 0.300 . 1 . . . . . 52 LEU N . 11572 1 246 . 1 1 53 53 SER C C 13 174.288 0.300 . 1 . . . . . 53 SER C . 11572 1 247 . 1 1 53 53 SER CA C 13 54.562 0.300 . 1 . . . . . 53 SER CA . 11572 1 248 . 1 1 53 53 SER CB C 13 65.007 0.300 . 1 . . . . . 53 SER CB . 11572 1 249 . 1 1 53 53 SER N N 15 116.755 0.300 . 1 . . . . . 53 SER N . 11572 1 250 . 1 1 54 54 PRO C C 13 175.423 0.300 . 1 . . . . . 54 PRO C . 11572 1 251 . 1 1 54 54 PRO CA C 13 64.212 0.300 . 1 . . . . . 54 PRO CA . 11572 1 252 . 1 1 54 54 PRO CB C 13 32.329 0.300 . 1 . . . . . 54 PRO CB . 11572 1 253 . 1 1 55 55 GLN HA H 1 4.107 0.030 . 1 . . . . . 55 GLN HA . 11572 1 254 . 1 1 55 55 GLN HB2 H 1 1.885 0.030 . 2 . . . . . 55 GLN HB2 . 11572 1 255 . 1 1 55 55 GLN HB3 H 1 2.042 0.030 . 2 . . . . . 55 GLN HB3 . 11572 1 256 . 1 1 55 55 GLN HG2 H 1 2.341 0.030 . 1 . . . . . 55 GLN HG2 . 11572 1 257 . 1 1 55 55 GLN HG3 H 1 2.341 0.030 . 1 . . . . . 55 GLN HG3 . 11572 1 258 . 1 1 55 55 GLN C C 13 177.309 0.300 . 1 . . . . . 55 GLN C . 11572 1 259 . 1 1 55 55 GLN CA C 13 57.420 0.300 . 1 . . . . . 55 GLN CA . 11572 1 260 . 1 1 55 55 GLN CB C 13 28.582 0.300 . 1 . . . . . 55 GLN CB . 11572 1 261 . 1 1 55 55 GLN CG C 13 34.102 0.300 . 1 . . . . . 55 GLN CG . 11572 1 262 . 1 1 55 55 GLN N N 15 111.616 0.300 . 1 . . . . . 55 GLN N . 11572 1 263 . 1 1 55 55 GLN NE2 N 15 112.637 0.300 . 1 . . . . . 55 GLN NE2 . 11572 1 264 . 1 1 56 56 ASN HA H 1 4.970 0.030 . 1 . . . . . 56 ASN HA . 11572 1 265 . 1 1 56 56 ASN HB2 H 1 2.987 0.030 . 2 . . . . . 56 ASN HB2 . 11572 1 266 . 1 1 56 56 ASN HB3 H 1 3.257 0.030 . 2 . . . . . 56 ASN HB3 . 11572 1 267 . 1 1 56 56 ASN HD21 H 1 6.884 0.030 . 2 . . . . . 56 ASN HD21 . 11572 1 268 . 1 1 56 56 ASN HD22 H 1 7.476 0.030 . 2 . . . . . 56 ASN HD22 . 11572 1 269 . 1 1 56 56 ASN C C 13 174.059 0.300 . 1 . . . . . 56 ASN C . 11572 1 270 . 1 1 56 56 ASN CA C 13 51.248 0.300 . 1 . . . . . 56 ASN CA . 11572 1 271 . 1 1 56 56 ASN CB C 13 36.388 0.300 . 1 . . . . . 56 ASN CB . 11572 1 272 . 1 1 56 56 ASN N N 15 120.657 0.300 . 1 . . . . . 56 ASN N . 11572 1 273 . 1 1 56 56 ASN ND2 N 15 113.233 0.300 . 1 . . . . . 56 ASN ND2 . 11572 1 274 . 1 1 57 57 ARG C C 13 176.511 0.300 . 1 . . . . . 57 ARG C . 11572 1 275 . 1 1 57 57 ARG CA C 13 59.967 0.300 . 1 . . . . . 57 ARG CA . 11572 1 276 . 1 1 57 57 ARG CB C 13 30.248 0.300 . 1 . . . . . 57 ARG CB . 11572 1 277 . 1 1 57 57 ARG N N 15 118.723 0.300 . 1 . . . . . 57 ARG N . 11572 1 278 . 1 1 58 58 ARG C C 13 176.987 0.300 . 1 . . . . . 58 ARG C . 11572 1 279 . 1 1 58 58 ARG CA C 13 60.277 0.300 . 1 . . . . . 58 ARG CA . 11572 1 280 . 1 1 58 58 ARG CB C 13 30.039 0.300 . 1 . . . . . 58 ARG CB . 11572 1 281 . 1 1 58 58 ARG N N 15 115.867 0.300 . 1 . . . . . 58 ARG N . 11572 1 282 . 1 1 59 59 GLN HA H 1 3.948 0.030 . 1 . . . . . 59 GLN HA . 11572 1 283 . 1 1 59 59 GLN HB2 H 1 1.875 0.030 . 2 . . . . . 59 GLN HB2 . 11572 1 284 . 1 1 59 59 GLN HB3 H 1 1.954 0.030 . 2 . . . . . 59 GLN HB3 . 11572 1 285 . 1 1 59 59 GLN HG2 H 1 2.306 0.030 . 2 . . . . . 59 GLN HG2 . 11572 1 286 . 1 1 59 59 GLN HG3 H 1 2.086 0.030 . 2 . . . . . 59 GLN HG3 . 11572 1 287 . 1 1 59 59 GLN C C 13 176.757 0.300 . 1 . . . . . 59 GLN C . 11572 1 288 . 1 1 59 59 GLN CA C 13 58.600 0.300 . 1 . . . . . 59 GLN CA . 11572 1 289 . 1 1 59 59 GLN CB C 13 28.821 0.300 . 1 . . . . . 59 GLN CB . 11572 1 290 . 1 1 59 59 GLN CG C 13 34.529 0.300 . 1 . . . . . 59 GLN CG . 11572 1 291 . 1 1 59 59 GLN N N 15 116.890 0.300 . 1 . . . . . 59 GLN N . 11572 1 292 . 1 1 59 59 GLN NE2 N 15 111.875 0.300 . 1 . . . . . 59 GLN NE2 . 11572 1 293 . 1 1 60 60 ASN HA H 1 3.978 0.030 . 1 . . . . . 60 ASN HA . 11572 1 294 . 1 1 60 60 ASN HB2 H 1 2.180 0.030 . 2 . . . . . 60 ASN HB2 . 11572 1 295 . 1 1 60 60 ASN HB3 H 1 2.563 0.030 . 2 . . . . . 60 ASN HB3 . 11572 1 296 . 1 1 60 60 ASN HD21 H 1 7.101 0.030 . 2 . . . . . 60 ASN HD21 . 11572 1 297 . 1 1 60 60 ASN HD22 H 1 6.660 0.030 . 2 . . . . . 60 ASN HD22 . 11572 1 298 . 1 1 60 60 ASN C C 13 177.247 0.300 . 1 . . . . . 60 ASN C . 11572 1 299 . 1 1 60 60 ASN CA C 13 55.721 0.300 . 1 . . . . . 60 ASN CA . 11572 1 300 . 1 1 60 60 ASN CB C 13 36.804 0.300 . 1 . . . . . 60 ASN CB . 11572 1 301 . 1 1 60 60 ASN N N 15 118.682 0.300 . 1 . . . . . 60 ASN N . 11572 1 302 . 1 1 60 60 ASN ND2 N 15 109.813 0.300 . 1 . . . . . 60 ASN ND2 . 11572 1 303 . 1 1 61 61 PHE C C 13 176.159 0.300 . 1 . . . . . 61 PHE C . 11572 1 304 . 1 1 61 61 PHE CA C 13 61.397 0.300 . 1 . . . . . 61 PHE CA . 11572 1 305 . 1 1 61 61 PHE CB C 13 38.746 0.300 . 1 . . . . . 61 PHE CB . 11572 1 306 . 1 1 61 61 PHE N N 15 116.564 0.300 . 1 . . . . . 61 PHE N . 11572 1 307 . 1 1 62 62 GLU C C 13 180.849 0.300 . 1 . . . . . 62 GLU C . 11572 1 308 . 1 1 62 62 GLU CA C 13 59.743 0.300 . 1 . . . . . 62 GLU CA . 11572 1 309 . 1 1 62 62 GLU CB C 13 29.820 0.300 . 1 . . . . . 62 GLU CB . 11572 1 310 . 1 1 62 62 GLU N N 15 116.671 0.300 . 1 . . . . . 62 GLU N . 11572 1 311 . 1 1 63 63 VAL C C 13 179.117 0.300 . 1 . . . . . 63 VAL C . 11572 1 312 . 1 1 63 63 VAL CA C 13 65.496 0.300 . 1 . . . . . 63 VAL CA . 11572 1 313 . 1 1 63 63 VAL CB C 13 31.132 0.300 . 1 . . . . . 63 VAL CB . 11572 1 314 . 1 1 63 63 VAL N N 15 121.373 0.300 . 1 . . . . . 63 VAL N . 11572 1 315 . 1 1 64 64 ALA C C 13 179.745 0.300 . 1 . . . . . 64 ALA C . 11572 1 316 . 1 1 64 64 ALA CA C 13 56.621 0.300 . 1 . . . . . 64 ALA CA . 11572 1 317 . 1 1 64 64 ALA CB C 13 19.417 0.300 . 1 . . . . . 64 ALA CB . 11572 1 318 . 1 1 64 64 ALA N N 15 125.112 0.300 . 1 . . . . . 64 ALA N . 11572 1 319 . 1 1 65 65 PHE C C 13 181.186 0.300 . 1 . . . . . 65 PHE C . 11572 1 320 . 1 1 65 65 PHE CA C 13 56.914 0.300 . 1 . . . . . 65 PHE CA . 11572 1 321 . 1 1 65 65 PHE CB C 13 36.867 0.300 . 1 . . . . . 65 PHE CB . 11572 1 322 . 1 1 65 65 PHE N N 15 115.915 0.300 . 1 . . . . . 65 PHE N . 11572 1 323 . 1 1 66 66 SER C C 13 177.661 0.300 . 1 . . . . . 66 SER C . 11572 1 324 . 1 1 66 66 SER CA C 13 61.499 0.300 . 1 . . . . . 66 SER CA . 11572 1 325 . 1 1 66 66 SER CB C 13 62.906 0.300 . 1 . . . . . 66 SER CB . 11572 1 326 . 1 1 66 66 SER N N 15 116.413 0.300 . 1 . . . . . 66 SER N . 11572 1 327 . 1 1 67 67 SER C C 13 176.128 0.300 . 1 . . . . . 67 SER C . 11572 1 328 . 1 1 67 67 SER CA C 13 62.804 0.300 . 1 . . . . . 67 SER CA . 11572 1 329 . 1 1 67 67 SER CB C 13 63.468 0.300 . 1 . . . . . 67 SER CB . 11572 1 330 . 1 1 67 67 SER N N 15 119.996 0.300 . 1 . . . . . 67 SER N . 11572 1 331 . 1 1 68 68 ALA C C 13 180.312 0.300 . 1 . . . . . 68 ALA C . 11572 1 332 . 1 1 68 68 ALA CA C 13 55.708 0.300 . 1 . . . . . 68 ALA CA . 11572 1 333 . 1 1 68 68 ALA CB C 13 18.697 0.300 . 1 . . . . . 68 ALA CB . 11572 1 334 . 1 1 68 68 ALA N N 15 124.843 0.300 . 1 . . . . . 68 ALA N . 11572 1 335 . 1 1 69 69 GLU C C 13 178.749 0.300 . 1 . . . . . 69 GLU C . 11572 1 336 . 1 1 69 69 GLU CA C 13 60.181 0.300 . 1 . . . . . 69 GLU CA . 11572 1 337 . 1 1 69 69 GLU CB C 13 30.072 0.300 . 1 . . . . . 69 GLU CB . 11572 1 338 . 1 1 69 69 GLU N N 15 121.806 0.300 . 1 . . . . . 69 GLU N . 11572 1 339 . 1 1 70 70 THR C C 13 176.174 0.300 . 1 . . . . . 70 THR C . 11572 1 340 . 1 1 70 70 THR CA C 13 66.057 0.300 . 1 . . . . . 70 THR CA . 11572 1 341 . 1 1 70 70 THR CB C 13 69.482 0.300 . 1 . . . . . 70 THR CB . 11572 1 342 . 1 1 70 70 THR N N 15 115.751 0.300 . 1 . . . . . 70 THR N . 11572 1 343 . 1 1 71 71 HIS C C 13 175.070 0.300 . 1 . . . . . 71 HIS C . 11572 1 344 . 1 1 71 71 HIS CA C 13 58.565 0.300 . 1 . . . . . 71 HIS CA . 11572 1 345 . 1 1 71 71 HIS CB C 13 28.127 0.300 . 1 . . . . . 71 HIS CB . 11572 1 346 . 1 1 71 71 HIS N N 15 115.933 0.300 . 1 . . . . . 71 HIS N . 11572 1 347 . 1 1 72 72 ALA C C 13 174.978 0.300 . 1 . . . . . 72 ALA C . 11572 1 348 . 1 1 72 72 ALA CA C 13 50.586 0.300 . 1 . . . . . 72 ALA CA . 11572 1 349 . 1 1 72 72 ALA CB C 13 20.132 0.300 . 1 . . . . . 72 ALA CB . 11572 1 350 . 1 1 72 72 ALA N N 15 117.382 0.300 . 1 . . . . . 72 ALA N . 11572 1 351 . 1 1 73 73 ASP C C 13 174.488 0.300 . 1 . . . . . 73 ASP C . 11572 1 352 . 1 1 73 73 ASP CA C 13 55.700 0.300 . 1 . . . . . 73 ASP CA . 11572 1 353 . 1 1 73 73 ASP CB C 13 39.587 0.300 . 1 . . . . . 73 ASP CB . 11572 1 354 . 1 1 73 73 ASP N N 15 115.559 0.300 . 1 . . . . . 73 ASP N . 11572 1 355 . 1 1 74 74 CYS C C 13 172.602 0.300 . 1 . . . . . 74 CYS C . 11572 1 356 . 1 1 74 74 CYS CA C 13 56.321 0.300 . 1 . . . . . 74 CYS CA . 11572 1 357 . 1 1 74 74 CYS CB C 13 28.292 0.300 . 1 . . . . . 74 CYS CB . 11572 1 358 . 1 1 74 74 CYS N N 15 121.474 0.300 . 1 . . . . . 74 CYS N . 11572 1 359 . 1 1 75 75 PRO C C 13 176.434 0.300 . 1 . . . . . 75 PRO C . 11572 1 360 . 1 1 75 75 PRO CA C 13 62.183 0.300 . 1 . . . . . 75 PRO CA . 11572 1 361 . 1 1 75 75 PRO CB C 13 32.433 0.300 . 1 . . . . . 75 PRO CB . 11572 1 362 . 1 1 76 76 GLN HA H 1 4.656 0.030 . 1 . . . . . 76 GLN HA . 11572 1 363 . 1 1 76 76 GLN HB2 H 1 1.941 0.030 . 2 . . . . . 76 GLN HB2 . 11572 1 364 . 1 1 76 76 GLN HB3 H 1 1.843 0.030 . 2 . . . . . 76 GLN HB3 . 11572 1 365 . 1 1 76 76 GLN HG2 H 1 2.218 0.030 . 2 . . . . . 76 GLN HG2 . 11572 1 366 . 1 1 76 76 GLN HG3 H 1 2.390 0.030 . 2 . . . . . 76 GLN HG3 . 11572 1 367 . 1 1 76 76 GLN C C 13 177.155 0.300 . 1 . . . . . 76 GLN C . 11572 1 368 . 1 1 76 76 GLN CA C 13 55.597 0.300 . 1 . . . . . 76 GLN CA . 11572 1 369 . 1 1 76 76 GLN CB C 13 25.387 0.300 . 1 . . . . . 76 GLN CB . 11572 1 370 . 1 1 76 76 GLN CG C 13 34.105 0.300 . 1 . . . . . 76 GLN CG . 11572 1 371 . 1 1 76 76 GLN N N 15 119.245 0.300 . 1 . . . . . 76 GLN N . 11572 1 372 . 1 1 76 76 GLN NE2 N 15 112.085 0.300 . 1 . . . . . 76 GLN NE2 . 11572 1 373 . 1 1 77 77 LEU C C 13 177.262 0.300 . 1 . . . . . 77 LEU C . 11572 1 374 . 1 1 77 77 LEU CA C 13 56.260 0.300 . 1 . . . . . 77 LEU CA . 11572 1 375 . 1 1 77 77 LEU CB C 13 42.792 0.300 . 1 . . . . . 77 LEU CB . 11572 1 376 . 1 1 77 77 LEU N N 15 121.510 0.300 . 1 . . . . . 77 LEU N . 11572 1 377 . 1 1 78 78 LEU C C 13 174.810 0.300 . 1 . . . . . 78 LEU C . 11572 1 378 . 1 1 78 78 LEU CA C 13 52.143 0.300 . 1 . . . . . 78 LEU CA . 11572 1 379 . 1 1 78 78 LEU CB C 13 41.497 0.300 . 1 . . . . . 78 LEU CB . 11572 1 380 . 1 1 78 78 LEU N N 15 116.982 0.300 . 1 . . . . . 78 LEU N . 11572 1 381 . 1 1 79 79 ASP C C 13 176.971 0.300 . 1 . . . . . 79 ASP C . 11572 1 382 . 1 1 79 79 ASP CA C 13 53.456 0.300 . 1 . . . . . 79 ASP CA . 11572 1 383 . 1 1 79 79 ASP CB C 13 42.536 0.300 . 1 . . . . . 79 ASP CB . 11572 1 384 . 1 1 79 79 ASP N N 15 124.543 0.300 . 1 . . . . . 79 ASP N . 11572 1 385 . 1 1 80 80 THR C C 13 175.070 0.300 . 1 . . . . . 80 THR C . 11572 1 386 . 1 1 80 80 THR CA C 13 67.339 0.300 . 1 . . . . . 80 THR CA . 11572 1 387 . 1 1 80 80 THR CB C 13 68.416 0.300 . 1 . . . . . 80 THR CB . 11572 1 388 . 1 1 80 80 THR N N 15 125.935 0.300 . 1 . . . . . 80 THR N . 11572 1 389 . 1 1 81 81 GLU C C 13 179.623 0.300 . 1 . . . . . 81 GLU C . 11572 1 390 . 1 1 81 81 GLU CA C 13 59.195 0.300 . 1 . . . . . 81 GLU CA . 11572 1 391 . 1 1 81 81 GLU CB C 13 28.528 0.300 . 1 . . . . . 81 GLU CB . 11572 1 392 . 1 1 81 81 GLU N N 15 118.632 0.300 . 1 . . . . . 81 GLU N . 11572 1 393 . 1 1 82 82 ASP C C 13 177.844 0.300 . 1 . . . . . 82 ASP C . 11572 1 394 . 1 1 82 82 ASP CA C 13 57.146 0.300 . 1 . . . . . 82 ASP CA . 11572 1 395 . 1 1 82 82 ASP CB C 13 40.801 0.300 . 1 . . . . . 82 ASP CB . 11572 1 396 . 1 1 82 82 ASP N N 15 119.616 0.300 . 1 . . . . . 82 ASP N . 11572 1 397 . 1 1 83 83 MET C C 13 178.182 0.300 . 1 . . . . . 83 MET C . 11572 1 398 . 1 1 83 83 MET CA C 13 55.825 0.300 . 1 . . . . . 83 MET CA . 11572 1 399 . 1 1 83 83 MET CB C 13 29.051 0.300 . 1 . . . . . 83 MET CB . 11572 1 400 . 1 1 83 83 MET N N 15 115.870 0.300 . 1 . . . . . 83 MET N . 11572 1 401 . 1 1 84 84 VAL C C 13 177.875 0.300 . 1 . . . . . 84 VAL C . 11572 1 402 . 1 1 84 84 VAL CA C 13 64.213 0.300 . 1 . . . . . 84 VAL CA . 11572 1 403 . 1 1 84 84 VAL CB C 13 31.560 0.300 . 1 . . . . . 84 VAL CB . 11572 1 404 . 1 1 84 84 VAL N N 15 115.049 0.300 . 1 . . . . . 84 VAL N . 11572 1 405 . 1 1 85 85 ARG C C 13 176.941 0.300 . 1 . . . . . 85 ARG C . 11572 1 406 . 1 1 85 85 ARG CA C 13 58.227 0.300 . 1 . . . . . 85 ARG CA . 11572 1 407 . 1 1 85 85 ARG CB C 13 31.132 0.300 . 1 . . . . . 85 ARG CB . 11572 1 408 . 1 1 85 85 ARG N N 15 119.833 0.300 . 1 . . . . . 85 ARG N . 11572 1 409 . 1 1 86 86 LEU C C 13 177.017 0.300 . 1 . . . . . 86 LEU C . 11572 1 410 . 1 1 86 86 LEU CA C 13 54.396 0.300 . 1 . . . . . 86 LEU CA . 11572 1 411 . 1 1 86 86 LEU CB C 13 42.659 0.300 . 1 . . . . . 86 LEU CB . 11572 1 412 . 1 1 86 86 LEU N N 15 120.165 0.300 . 1 . . . . . 86 LEU N . 11572 1 413 . 1 1 87 87 ARG C C 13 176.803 0.300 . 1 . . . . . 87 ARG C . 11572 1 414 . 1 1 87 87 ARG CA C 13 57.896 0.300 . 1 . . . . . 87 ARG CA . 11572 1 415 . 1 1 87 87 ARG CB C 13 29.971 0.300 . 1 . . . . . 87 ARG CB . 11572 1 416 . 1 1 87 87 ARG N N 15 122.461 0.300 . 1 . . . . . 87 ARG N . 11572 1 417 . 1 1 88 88 GLU C C 13 172.786 0.300 . 1 . . . . . 88 GLU C . 11572 1 418 . 1 1 88 88 GLU CA C 13 53.102 0.300 . 1 . . . . . 88 GLU CA . 11572 1 419 . 1 1 88 88 GLU CB C 13 31.046 0.300 . 1 . . . . . 88 GLU CB . 11572 1 420 . 1 1 88 88 GLU N N 15 115.919 0.300 . 1 . . . . . 88 GLU N . 11572 1 421 . 1 1 89 89 PRO C C 13 175.545 0.300 . 1 . . . . . 89 PRO C . 11572 1 422 . 1 1 89 89 PRO CA C 13 62.156 0.300 . 1 . . . . . 89 PRO CA . 11572 1 423 . 1 1 89 89 PRO CB C 13 32.409 0.300 . 1 . . . . . 89 PRO CB . 11572 1 424 . 1 1 90 90 ASP C C 13 178.151 0.300 . 1 . . . . . 90 ASP C . 11572 1 425 . 1 1 90 90 ASP CA C 13 54.298 0.300 . 1 . . . . . 90 ASP CA . 11572 1 426 . 1 1 90 90 ASP CB C 13 41.169 0.300 . 1 . . . . . 90 ASP CB . 11572 1 427 . 1 1 90 90 ASP N N 15 121.885 0.300 . 1 . . . . . 90 ASP N . 11572 1 428 . 1 1 91 91 TRP HA H 1 4.941 0.030 . 1 . . . . . 91 TRP HA . 11572 1 429 . 1 1 91 91 TRP HB2 H 1 3.123 0.030 . 2 . . . . . 91 TRP HB2 . 11572 1 430 . 1 1 91 91 TRP HB3 H 1 3.516 0.030 . 2 . . . . . 91 TRP HB3 . 11572 1 431 . 1 1 91 91 TRP HD1 H 1 7.551 0.030 . 1 . . . . . 91 TRP HD1 . 11572 1 432 . 1 1 91 91 TRP HE1 H 1 10.319 0.030 . 1 . . . . . 91 TRP HE1 . 11572 1 433 . 1 1 91 91 TRP C C 13 177.431 0.300 . 1 . . . . . 91 TRP C . 11572 1 434 . 1 1 91 91 TRP CA C 13 58.188 0.300 . 1 . . . . . 91 TRP CA . 11572 1 435 . 1 1 91 91 TRP CB C 13 28.296 0.300 . 1 . . . . . 91 TRP CB . 11572 1 436 . 1 1 91 91 TRP CD1 C 13 127.802 0.300 . 1 . . . . . 91 TRP CD1 . 11572 1 437 . 1 1 91 91 TRP N N 15 128.967 0.300 . 1 . . . . . 91 TRP N . 11572 1 438 . 1 1 91 91 TRP NE1 N 15 130.468 0.300 . 1 . . . . . 91 TRP NE1 . 11572 1 439 . 1 1 92 92 LYS C C 13 180.113 0.300 . 1 . . . . . 92 LYS C . 11572 1 440 . 1 1 92 92 LYS CA C 13 59.680 0.300 . 1 . . . . . 92 LYS CA . 11572 1 441 . 1 1 92 92 LYS CB C 13 30.901 0.300 . 1 . . . . . 92 LYS CB . 11572 1 442 . 1 1 92 92 LYS N N 15 121.797 0.300 . 1 . . . . . 92 LYS N . 11572 1 443 . 1 1 93 93 CYS C C 13 176.987 0.300 . 1 . . . . . 93 CYS C . 11572 1 444 . 1 1 93 93 CYS CA C 13 61.986 0.300 . 1 . . . . . 93 CYS CA . 11572 1 445 . 1 1 93 93 CYS CB C 13 26.393 0.300 . 1 . . . . . 93 CYS CB . 11572 1 446 . 1 1 93 93 CYS N N 15 119.615 0.300 . 1 . . . . . 93 CYS N . 11572 1 447 . 1 1 94 94 VAL C C 13 177.155 0.300 . 1 . . . . . 94 VAL C . 11572 1 448 . 1 1 94 94 VAL CA C 13 66.884 0.300 . 1 . . . . . 94 VAL CA . 11572 1 449 . 1 1 94 94 VAL CB C 13 31.444 0.300 . 1 . . . . . 94 VAL CB . 11572 1 450 . 1 1 94 94 VAL N N 15 123.007 0.300 . 1 . . . . . 94 VAL N . 11572 1 451 . 1 1 95 95 TYR C C 13 176.633 0.300 . 1 . . . . . 95 TYR C . 11572 1 452 . 1 1 95 95 TYR CA C 13 60.836 0.300 . 1 . . . . . 95 TYR CA . 11572 1 453 . 1 1 95 95 TYR CB C 13 39.339 0.300 . 1 . . . . . 95 TYR CB . 11572 1 454 . 1 1 95 95 TYR N N 15 119.468 0.300 . 1 . . . . . 95 TYR N . 11572 1 455 . 1 1 96 96 THR C C 13 176.327 0.300 . 1 . . . . . 96 THR C . 11572 1 456 . 1 1 96 96 THR CA C 13 66.910 0.300 . 1 . . . . . 96 THR CA . 11572 1 457 . 1 1 96 96 THR CB C 13 68.739 0.300 . 1 . . . . . 96 THR CB . 11572 1 458 . 1 1 96 96 THR N N 15 114.405 0.300 . 1 . . . . . 96 THR N . 11572 1 459 . 1 1 97 97 TYR C C 13 176.128 0.300 . 1 . . . . . 97 TYR C . 11572 1 460 . 1 1 97 97 TYR CA C 13 62.059 0.300 . 1 . . . . . 97 TYR CA . 11572 1 461 . 1 1 97 97 TYR CB C 13 38.573 0.300 . 1 . . . . . 97 TYR CB . 11572 1 462 . 1 1 97 97 TYR N N 15 123.083 0.300 . 1 . . . . . 97 TYR N . 11572 1 463 . 1 1 98 98 ILE C C 13 177.906 0.300 . 1 . . . . . 98 ILE C . 11572 1 464 . 1 1 98 98 ILE CA C 13 63.730 0.300 . 1 . . . . . 98 ILE CA . 11572 1 465 . 1 1 98 98 ILE CB C 13 36.063 0.300 . 1 . . . . . 98 ILE CB . 11572 1 466 . 1 1 98 98 ILE N N 15 119.747 0.300 . 1 . . . . . 98 ILE N . 11572 1 467 . 1 1 99 99 GLN HA H 1 3.703 0.030 . 1 . . . . . 99 GLN HA . 11572 1 468 . 1 1 99 99 GLN HB2 H 1 1.723 0.030 . 2 . . . . . 99 GLN HB2 . 11572 1 469 . 1 1 99 99 GLN HB3 H 1 1.772 0.030 . 2 . . . . . 99 GLN HB3 . 11572 1 470 . 1 1 99 99 GLN HG2 H 1 1.850 0.030 . 2 . . . . . 99 GLN HG2 . 11572 1 471 . 1 1 99 99 GLN HG3 H 1 1.777 0.030 . 2 . . . . . 99 GLN HG3 . 11572 1 472 . 1 1 99 99 GLN C C 13 178.366 0.300 . 1 . . . . . 99 GLN C . 11572 1 473 . 1 1 99 99 GLN CA C 13 59.429 0.300 . 1 . . . . . 99 GLN CA . 11572 1 474 . 1 1 99 99 GLN CB C 13 29.311 0.300 . 1 . . . . . 99 GLN CB . 11572 1 475 . 1 1 99 99 GLN CG C 13 34.796 0.300 . 1 . . . . . 99 GLN CG . 11572 1 476 . 1 1 99 99 GLN N N 15 118.586 0.300 . 1 . . . . . 99 GLN N . 11572 1 477 . 1 1 99 99 GLN NE2 N 15 110.504 0.300 . 1 . . . . . 99 GLN NE2 . 11572 1 478 . 1 1 100 100 GLU C C 13 178.014 0.300 . 1 . . . . . 100 GLU C . 11572 1 479 . 1 1 100 100 GLU CA C 13 58.268 0.300 . 1 . . . . . 100 GLU CA . 11572 1 480 . 1 1 100 100 GLU CB C 13 28.478 0.300 . 1 . . . . . 100 GLU CB . 11572 1 481 . 1 1 100 100 GLU N N 15 122.311 0.300 . 1 . . . . . 100 GLU N . 11572 1 482 . 1 1 101 101 PHE C C 13 176.695 0.300 . 1 . . . . . 101 PHE C . 11572 1 483 . 1 1 101 101 PHE CA C 13 62.227 0.300 . 1 . . . . . 101 PHE CA . 11572 1 484 . 1 1 101 101 PHE CB C 13 38.699 0.300 . 1 . . . . . 101 PHE CB . 11572 1 485 . 1 1 101 101 PHE N N 15 123.325 0.300 . 1 . . . . . 101 PHE N . 11572 1 486 . 1 1 102 102 TYR C C 13 176.741 0.300 . 1 . . . . . 102 TYR C . 11572 1 487 . 1 1 102 102 TYR CA C 13 62.643 0.300 . 1 . . . . . 102 TYR CA . 11572 1 488 . 1 1 102 102 TYR CB C 13 38.001 0.300 . 1 . . . . . 102 TYR CB . 11572 1 489 . 1 1 102 102 TYR N N 15 119.935 0.300 . 1 . . . . . 102 TYR N . 11572 1 490 . 1 1 103 103 ARG C C 13 180.021 0.300 . 1 . . . . . 103 ARG C . 11572 1 491 . 1 1 103 103 ARG CA C 13 59.719 0.300 . 1 . . . . . 103 ARG CA . 11572 1 492 . 1 1 103 103 ARG CB C 13 29.675 0.300 . 1 . . . . . 103 ARG CB . 11572 1 493 . 1 1 103 103 ARG N N 15 118.988 0.300 . 1 . . . . . 103 ARG N . 11572 1 494 . 1 1 104 104 CYS C C 13 177.890 0.300 . 1 . . . . . 104 CYS C . 11572 1 495 . 1 1 104 104 CYS CA C 13 64.722 0.300 . 1 . . . . . 104 CYS CA . 11572 1 496 . 1 1 104 104 CYS CB C 13 26.312 0.300 . 1 . . . . . 104 CYS CB . 11572 1 497 . 1 1 104 104 CYS N N 15 119.867 0.300 . 1 . . . . . 104 CYS N . 11572 1 498 . 1 1 105 105 LEU C C 13 180.359 0.300 . 1 . . . . . 105 LEU C . 11572 1 499 . 1 1 105 105 LEU CA C 13 57.795 0.300 . 1 . . . . . 105 LEU CA . 11572 1 500 . 1 1 105 105 LEU CB C 13 41.495 0.300 . 1 . . . . . 105 LEU CB . 11572 1 501 . 1 1 105 105 LEU N N 15 121.155 0.300 . 1 . . . . . 105 LEU N . 11572 1 502 . 1 1 106 106 VAL C C 13 181.186 0.300 . 1 . . . . . 106 VAL C . 11572 1 503 . 1 1 106 106 VAL CA C 13 66.057 0.300 . 1 . . . . . 106 VAL CA . 11572 1 504 . 1 1 106 106 VAL CB C 13 31.243 0.300 . 1 . . . . . 106 VAL CB . 11572 1 505 . 1 1 106 106 VAL N N 15 122.704 0.300 . 1 . . . . . 106 VAL N . 11572 1 506 . 1 1 107 107 GLN HA H 1 4.017 0.030 . 1 . . . . . 107 GLN HA . 11572 1 507 . 1 1 107 107 GLN HB2 H 1 2.219 0.030 . 1 . . . . . 107 GLN HB2 . 11572 1 508 . 1 1 107 107 GLN HB3 H 1 2.219 0.030 . 1 . . . . . 107 GLN HB3 . 11572 1 509 . 1 1 107 107 GLN HG2 H 1 2.489 0.030 . 1 . . . . . 107 GLN HG2 . 11572 1 510 . 1 1 107 107 GLN HG3 H 1 2.489 0.030 . 1 . . . . . 107 GLN HG3 . 11572 1 511 . 1 1 107 107 GLN C C 13 178.060 0.300 . 1 . . . . . 107 GLN C . 11572 1 512 . 1 1 107 107 GLN CA C 13 58.642 0.300 . 1 . . . . . 107 GLN CA . 11572 1 513 . 1 1 107 107 GLN CB C 13 28.010 0.300 . 1 . . . . . 107 GLN CB . 11572 1 514 . 1 1 107 107 GLN CG C 13 33.679 0.300 . 1 . . . . . 107 GLN CG . 11572 1 515 . 1 1 107 107 GLN N N 15 121.714 0.300 . 1 . . . . . 107 GLN N . 11572 1 516 . 1 1 107 107 GLN NE2 N 15 112.193 0.300 . 1 . . . . . 107 GLN NE2 . 11572 1 517 . 1 1 108 108 LYS C C 13 176.603 0.300 . 1 . . . . . 108 LYS C . 11572 1 518 . 1 1 108 108 LYS CA C 13 56.218 0.300 . 1 . . . . . 108 LYS CA . 11572 1 519 . 1 1 108 108 LYS CB C 13 33.602 0.300 . 1 . . . . . 108 LYS CB . 11572 1 520 . 1 1 108 108 LYS N N 15 116.024 0.300 . 1 . . . . . 108 LYS N . 11572 1 521 . 1 1 109 109 GLY C C 13 174.733 0.300 . 1 . . . . . 109 GLY C . 11572 1 522 . 1 1 109 109 GLY CA C 13 45.593 0.300 . 1 . . . . . 109 GLY CA . 11572 1 523 . 1 1 109 109 GLY N N 15 108.008 0.300 . 1 . . . . . 109 GLY N . 11572 1 524 . 1 1 110 110 LEU C C 13 176.557 0.300 . 1 . . . . . 110 LEU C . 11572 1 525 . 1 1 110 110 LEU CA C 13 55.691 0.300 . 1 . . . . . 110 LEU CA . 11572 1 526 . 1 1 110 110 LEU CB C 13 43.293 0.300 . 1 . . . . . 110 LEU CB . 11572 1 527 . 1 1 110 110 LEU N N 15 118.781 0.300 . 1 . . . . . 110 LEU N . 11572 1 528 . 1 1 111 111 VAL C C 13 174.610 0.300 . 1 . . . . . 111 VAL C . 11572 1 529 . 1 1 111 111 VAL CA C 13 60.981 0.300 . 1 . . . . . 111 VAL CA . 11572 1 530 . 1 1 111 111 VAL CB C 13 34.410 0.300 . 1 . . . . . 111 VAL CB . 11572 1 531 . 1 1 111 111 VAL N N 15 118.196 0.300 . 1 . . . . . 111 VAL N . 11572 1 532 . 1 1 112 112 LYS C C 13 176.342 0.300 . 1 . . . . . 112 LYS C . 11572 1 533 . 1 1 112 112 LYS CA C 13 55.425 0.300 . 1 . . . . . 112 LYS CA . 11572 1 534 . 1 1 112 112 LYS CB C 13 33.513 0.300 . 1 . . . . . 112 LYS CB . 11572 1 535 . 1 1 112 112 LYS N N 15 126.401 0.300 . 1 . . . . . 112 LYS N . 11572 1 536 . 1 1 113 113 THR C C 13 174.196 0.300 . 1 . . . . . 113 THR C . 11572 1 537 . 1 1 113 113 THR CA C 13 61.790 0.300 . 1 . . . . . 113 THR CA . 11572 1 538 . 1 1 113 113 THR CB C 13 70.080 0.300 . 1 . . . . . 113 THR CB . 11572 1 539 . 1 1 113 113 THR N N 15 116.518 0.300 . 1 . . . . . 113 THR N . 11572 1 540 . 1 1 114 114 LYS C C 13 176.204 0.300 . 1 . . . . . 114 LYS C . 11572 1 541 . 1 1 114 114 LYS CA C 13 56.260 0.300 . 1 . . . . . 114 LYS CA . 11572 1 542 . 1 1 114 114 LYS CB C 13 33.412 0.300 . 1 . . . . . 114 LYS CB . 11572 1 543 . 1 1 114 114 LYS N N 15 124.098 0.300 . 1 . . . . . 114 LYS N . 11572 1 544 . 1 1 115 115 LYS C C 13 175.776 0.300 . 1 . . . . . 115 LYS C . 11572 1 545 . 1 1 115 115 LYS CA C 13 56.487 0.300 . 1 . . . . . 115 LYS CA . 11572 1 546 . 1 1 115 115 LYS CB C 13 33.144 0.300 . 1 . . . . . 115 LYS CB . 11572 1 547 . 1 1 115 115 LYS N N 15 124.732 0.300 . 1 . . . . . 115 LYS N . 11572 1 548 . 1 1 116 116 SER C C 13 178.550 0.300 . 1 . . . . . 116 SER C . 11572 1 549 . 1 1 116 116 SER CA C 13 59.739 0.300 . 1 . . . . . 116 SER CA . 11572 1 550 . 1 1 116 116 SER CB C 13 64.799 0.300 . 1 . . . . . 116 SER CB . 11572 1 551 . 1 1 116 116 SER N N 15 123.501 0.300 . 1 . . . . . 116 SER N . 11572 1 stop_ save_