data_19907 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19907 _Entry.Title ; NMR resonance assignment of the archaeal ribosomal protein L7Ae ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-04-11 _Entry.Accession_date 2014-04-11 _Entry.Last_release_date 2014-04-11 _Entry.Original_release_date 2014-04-11 _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 ; 50 S ribosomal protein L7Ae from Methanocaldococcus jannaschii. L7Ae apo form ; _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 Thomas Moschen . . . . 19907 2 Christoph Wunderlich . H. . . 19907 3 Christoph Kreutz . R. . . 19907 4 Martin Tollinger . . . . 19907 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Innsbruck' . 19907 2 . 'Center for Molecular Biosciences Innsbruck (CMBI)' . 19907 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19907 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 338 19907 '15N chemical shifts' 111 19907 '1H chemical shifts' 232 19907 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 . . 2019-07-12 . original BMRB . 19907 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19908 'NMR resonance assignment of the archaeal ribosomal protein L7Ae bound to a 25 nt RNA' 19907 PDB 1RA4 'This is the same protein L7Ae. Structure is derived from x-ray christallography' 19907 stop_ save_ ############### # Citations # ############### save_ref1 _Citation.Sf_category citations _Citation.Sf_framecode ref1 _Citation.Entry_ID 19907 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25030110 _Citation.Full_citation . _Citation.Title ; NMR resonance assignments of the archaeal ribosomal protein L7Ae in the apo form and bound to a 25 nt RNA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 9 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 177 _Citation.Page_last 180 _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 Thomas Moschen . . . . 19907 1 2 Christoph Wunderlich . H. . . 19907 1 3 Christoph Kreutz . R. . . 19907 1 4 Martin Tollinger . . . . 19907 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19907 _Assembly.ID 1 _Assembly.Name 'L7Ae apo' _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 13123.3 _Assembly.Enzyme_commission_number . _Assembly.Details 'L7Ae apo' _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 'L7Ae apo' 1 $L7Ae_apo A . yes native no no . . . 19907 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 1RA4 . . X-ray 1.86 . . 19907 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L7Ae_apo _Entity.Sf_category entity _Entity.Sf_framecode L7Ae_apo _Entity.Entry_ID 19907 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name L7Ae_apo _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 ; RGSHMAVYVKFKVPEEIQKE LLDAVAKAQKIKKGANEVTK AVERGIAKLVIIAEDVKPEE VVAHLPYLCEEKGIPYAYVA SKQDLGKAAGLEVAASSVAI INEGDAEELKVLIEKVNVLK Q ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -4R-3G-2S-1H1M2A3V4Y5V6K7F8K9V10P 11E12E13I14Q15K16E17L18L19D20A21V 22A23K24A25Q26K27I28K29K30G31A32N 33E34V35T36K37A38V39E40R41G42I43A 44K45L46V47I48I49A50E51D52V53K54P 55E56E57V58V59A60H61L62P63Y64L65C 66E67E68K69G70I71P72Y73A74Y75V76A 77S78K79Q80D81L82G83K84A85A86G87L 88E89V90A91A92S93S94V95A96I97I98N 99E100G101D102A103E104E105L106K107V 108L109I110E111K112V113N114V115L116K 117Q ; _Entity.Polymer_author_seq_details 'first 4 residues are left from cleavage with thrombin' _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 121 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13123.3 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 -3 ARG . 19907 1 2 -2 GLY . 19907 1 3 -1 SER . 19907 1 4 0 HIS . 19907 1 5 1 MET . 19907 1 6 2 ALA . 19907 1 7 3 VAL . 19907 1 8 4 TYR . 19907 1 9 5 VAL . 19907 1 10 6 LYS . 19907 1 11 7 PHE . 19907 1 12 8 LYS . 19907 1 13 9 VAL . 19907 1 14 10 PRO . 19907 1 15 11 GLU . 19907 1 16 12 GLU . 19907 1 17 13 ILE . 19907 1 18 14 GLN . 19907 1 19 15 LYS . 19907 1 20 16 GLU . 19907 1 21 17 LEU . 19907 1 22 18 LEU . 19907 1 23 19 ASP . 19907 1 24 20 ALA . 19907 1 25 21 VAL . 19907 1 26 22 ALA . 19907 1 27 23 LYS . 19907 1 28 24 ALA . 19907 1 29 25 GLN . 19907 1 30 26 LYS . 19907 1 31 27 ILE . 19907 1 32 28 LYS . 19907 1 33 29 LYS . 19907 1 34 30 GLY . 19907 1 35 31 ALA . 19907 1 36 32 ASN . 19907 1 37 33 GLU . 19907 1 38 34 VAL . 19907 1 39 35 THR . 19907 1 40 36 LYS . 19907 1 41 37 ALA . 19907 1 42 38 VAL . 19907 1 43 39 GLU . 19907 1 44 40 ARG . 19907 1 45 41 GLY . 19907 1 46 42 ILE . 19907 1 47 43 ALA . 19907 1 48 44 LYS . 19907 1 49 45 LEU . 19907 1 50 46 VAL . 19907 1 51 47 ILE . 19907 1 52 48 ILE . 19907 1 53 49 ALA . 19907 1 54 50 GLU . 19907 1 55 51 ASP . 19907 1 56 52 VAL . 19907 1 57 53 LYS . 19907 1 58 54 PRO . 19907 1 59 55 GLU . 19907 1 60 56 GLU . 19907 1 61 57 VAL . 19907 1 62 58 VAL . 19907 1 63 59 ALA . 19907 1 64 60 HIS . 19907 1 65 61 LEU . 19907 1 66 62 PRO . 19907 1 67 63 TYR . 19907 1 68 64 LEU . 19907 1 69 65 CYS . 19907 1 70 66 GLU . 19907 1 71 67 GLU . 19907 1 72 68 LYS . 19907 1 73 69 GLY . 19907 1 74 70 ILE . 19907 1 75 71 PRO . 19907 1 76 72 TYR . 19907 1 77 73 ALA . 19907 1 78 74 TYR . 19907 1 79 75 VAL . 19907 1 80 76 ALA . 19907 1 81 77 SER . 19907 1 82 78 LYS . 19907 1 83 79 GLN . 19907 1 84 80 ASP . 19907 1 85 81 LEU . 19907 1 86 82 GLY . 19907 1 87 83 LYS . 19907 1 88 84 ALA . 19907 1 89 85 ALA . 19907 1 90 86 GLY . 19907 1 91 87 LEU . 19907 1 92 88 GLU . 19907 1 93 89 VAL . 19907 1 94 90 ALA . 19907 1 95 91 ALA . 19907 1 96 92 SER . 19907 1 97 93 SER . 19907 1 98 94 VAL . 19907 1 99 95 ALA . 19907 1 100 96 ILE . 19907 1 101 97 ILE . 19907 1 102 98 ASN . 19907 1 103 99 GLU . 19907 1 104 100 GLY . 19907 1 105 101 ASP . 19907 1 106 102 ALA . 19907 1 107 103 GLU . 19907 1 108 104 GLU . 19907 1 109 105 LEU . 19907 1 110 106 LYS . 19907 1 111 107 VAL . 19907 1 112 108 LEU . 19907 1 113 109 ILE . 19907 1 114 110 GLU . 19907 1 115 111 LYS . 19907 1 116 112 VAL . 19907 1 117 113 ASN . 19907 1 118 114 VAL . 19907 1 119 115 LEU . 19907 1 120 116 LYS . 19907 1 121 117 GLN . 19907 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 . ARG 1 1 19907 1 . GLY 2 2 19907 1 . SER 3 3 19907 1 . HIS 4 4 19907 1 . MET 5 5 19907 1 . ALA 6 6 19907 1 . VAL 7 7 19907 1 . TYR 8 8 19907 1 . VAL 9 9 19907 1 . LYS 10 10 19907 1 . PHE 11 11 19907 1 . LYS 12 12 19907 1 . VAL 13 13 19907 1 . PRO 14 14 19907 1 . GLU 15 15 19907 1 . GLU 16 16 19907 1 . ILE 17 17 19907 1 . GLN 18 18 19907 1 . LYS 19 19 19907 1 . GLU 20 20 19907 1 . LEU 21 21 19907 1 . LEU 22 22 19907 1 . ASP 23 23 19907 1 . ALA 24 24 19907 1 . VAL 25 25 19907 1 . ALA 26 26 19907 1 . LYS 27 27 19907 1 . ALA 28 28 19907 1 . GLN 29 29 19907 1 . LYS 30 30 19907 1 . ILE 31 31 19907 1 . LYS 32 32 19907 1 . LYS 33 33 19907 1 . GLY 34 34 19907 1 . ALA 35 35 19907 1 . ASN 36 36 19907 1 . GLU 37 37 19907 1 . VAL 38 38 19907 1 . THR 39 39 19907 1 . LYS 40 40 19907 1 . ALA 41 41 19907 1 . VAL 42 42 19907 1 . GLU 43 43 19907 1 . ARG 44 44 19907 1 . GLY 45 45 19907 1 . ILE 46 46 19907 1 . ALA 47 47 19907 1 . LYS 48 48 19907 1 . LEU 49 49 19907 1 . VAL 50 50 19907 1 . ILE 51 51 19907 1 . ILE 52 52 19907 1 . ALA 53 53 19907 1 . GLU 54 54 19907 1 . ASP 55 55 19907 1 . VAL 56 56 19907 1 . LYS 57 57 19907 1 . PRO 58 58 19907 1 . GLU 59 59 19907 1 . GLU 60 60 19907 1 . VAL 61 61 19907 1 . VAL 62 62 19907 1 . ALA 63 63 19907 1 . HIS 64 64 19907 1 . LEU 65 65 19907 1 . PRO 66 66 19907 1 . TYR 67 67 19907 1 . LEU 68 68 19907 1 . CYS 69 69 19907 1 . GLU 70 70 19907 1 . GLU 71 71 19907 1 . LYS 72 72 19907 1 . GLY 73 73 19907 1 . ILE 74 74 19907 1 . PRO 75 75 19907 1 . TYR 76 76 19907 1 . ALA 77 77 19907 1 . TYR 78 78 19907 1 . VAL 79 79 19907 1 . ALA 80 80 19907 1 . SER 81 81 19907 1 . LYS 82 82 19907 1 . GLN 83 83 19907 1 . ASP 84 84 19907 1 . LEU 85 85 19907 1 . GLY 86 86 19907 1 . LYS 87 87 19907 1 . ALA 88 88 19907 1 . ALA 89 89 19907 1 . GLY 90 90 19907 1 . LEU 91 91 19907 1 . GLU 92 92 19907 1 . VAL 93 93 19907 1 . ALA 94 94 19907 1 . ALA 95 95 19907 1 . SER 96 96 19907 1 . SER 97 97 19907 1 . VAL 98 98 19907 1 . ALA 99 99 19907 1 . ILE 100 100 19907 1 . ILE 101 101 19907 1 . ASN 102 102 19907 1 . GLU 103 103 19907 1 . GLY 104 104 19907 1 . ASP 105 105 19907 1 . ALA 106 106 19907 1 . GLU 107 107 19907 1 . GLU 108 108 19907 1 . LEU 109 109 19907 1 . LYS 110 110 19907 1 . VAL 111 111 19907 1 . LEU 112 112 19907 1 . ILE 113 113 19907 1 . GLU 114 114 19907 1 . LYS 115 115 19907 1 . VAL 116 116 19907 1 . ASN 117 117 19907 1 . VAL 118 118 19907 1 . LEU 119 119 19907 1 . LYS 120 120 19907 1 . GLN 121 121 19907 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 19907 _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 $L7Ae_apo . 2190 organism . 'Methanococcus jannaschii' euryarchaeotes . . Archaea . Methanococcus jannaschii . . . . . . . . . . . . . 19907 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 19907 _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 $L7Ae_apo . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28a . . . 19907 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 19907 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 10 mM sodium cacodylate 50 mM sodium chloride pH 6.5 ; _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 L7Ae '[U-100% 13C; U-100% 15N]' . . 1 $L7Ae_apo . . 1 . . mM . . . . 19907 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19907 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19907 1 4 'sodium cacodylate' 'natural abundance' . . . . . . 10 . . mM . . . . 19907 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19907 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 19907 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; Buffer: 10 mM sodium cacodylate 50 mM sodium chloride 10 % deuterium oxide ; 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 pH 6.5 . pH 19907 1 temperature 273 . K 19907 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPN _Software.Sf_category software _Software.Sf_framecode CCPN _Software.Entry_ID 19907 _Software.ID 1 _Software.Type . _Software.Name CCPN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19907 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19907 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19907 _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' . . 19907 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19907 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 19907 _Software.ID 3 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 19907 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19907 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 19907 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'DD2 console' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19907 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Avance II+' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19907 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian Unity . 500 'DD2 console' . . 19907 1 2 spectrometer_2 Bruker Avance . 600 'Avance II+' . . 19907 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 19907 _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 isotropic . . 1 $sample_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19907 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19907 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19907 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19907 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19907 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19907 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19907 1 8 '3D 15N-TOCSY-HSQC' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19907 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 19907 _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 . . . . . 19907 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 19907 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 19907 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_L7Ae _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_L7Ae _Assigned_chem_shift_list.Entry_ID 19907 _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 _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' . . . 19907 1 2 '2D 1H-13C HSQC' . . . 19907 1 3 '3D HNCO' . . . 19907 1 4 '3D HN(CO)CA' . . . 19907 1 5 '3D HNCA' . . . 19907 1 6 '3D HNCACB' . . . 19907 1 7 '3D CBCA(CO)NH' . . . 19907 1 8 '3D 15N-TOCSY-HSQC' . . . 19907 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CCPN . . 19907 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 5 5 MET H H 1 8.195 0.005 . 1 . . . . . 1 Met H . 19907 1 2 . 1 1 5 5 MET HA H 1 4.773 0.000 . 1 . . . . . 1 Met HA . 19907 1 3 . 1 1 5 5 MET C C 13 175.117 0.000 . 1 . . . . . 1 Met C . 19907 1 4 . 1 1 5 5 MET CA C 13 54.812 0.036 . 1 . . . . . 1 Met CA . 19907 1 5 . 1 1 5 5 MET CB C 13 33.830 0.000 . 1 . . . . . 1 Met CB . 19907 1 6 . 1 1 5 5 MET N N 15 122.883 0.024 . 1 . . . . . 1 Met N . 19907 1 7 . 1 1 6 6 ALA H H 1 8.412 0.014 . 1 . . . . . 2 Ala H . 19907 1 8 . 1 1 6 6 ALA HA H 1 4.790 0.000 . 1 . . . . . 2 Ala HA . 19907 1 9 . 1 1 6 6 ALA C C 13 179.062 0.000 . 1 . . . . . 2 Ala C . 19907 1 10 . 1 1 6 6 ALA CA C 13 52.149 0.051 . 1 . . . . . 2 Ala CA . 19907 1 11 . 1 1 6 6 ALA CB C 13 19.404 0.079 . 1 . . . . . 2 Ala CB . 19907 1 12 . 1 1 6 6 ALA N N 15 126.013 0.027 . 1 . . . . . 2 Ala N . 19907 1 13 . 1 1 7 7 VAL H H 1 8.639 0.005 . 1 . . . . . 3 Val H . 19907 1 14 . 1 1 7 7 VAL HA H 1 3.858 0.001 . 1 . . . . . 3 Val HA . 19907 1 15 . 1 1 7 7 VAL CA C 13 64.454 0.053 . 1 . . . . . 3 Val CA . 19907 1 16 . 1 1 7 7 VAL CB C 13 31.708 0.000 . 1 . . . . . 3 Val CB . 19907 1 17 . 1 1 7 7 VAL N N 15 120.093 0.085 . 1 . . . . . 3 Val N . 19907 1 18 . 1 1 8 8 TYR HA H 1 3.866 0.000 . 1 . . . . . 4 Tyr HA . 19907 1 19 . 1 1 8 8 TYR C C 13 174.510 0.000 . 1 . . . . . 4 Tyr C . 19907 1 20 . 1 1 8 8 TYR CA C 13 56.686 0.009 . 1 . . . . . 4 Tyr CA . 19907 1 21 . 1 1 8 8 TYR CB C 13 38.293 0.000 . 1 . . . . . 4 Tyr CB . 19907 1 22 . 1 1 9 9 VAL H H 1 7.298 0.004 . 1 . . . . . 5 Val H . 19907 1 23 . 1 1 9 9 VAL HA H 1 3.173 0.019 . 1 . . . . . 5 Val HA . 19907 1 24 . 1 1 9 9 VAL C C 13 174.603 0.000 . 1 . . . . . 5 Val C . 19907 1 25 . 1 1 9 9 VAL CA C 13 62.074 0.061 . 1 . . . . . 5 Val CA . 19907 1 26 . 1 1 9 9 VAL CB C 13 29.844 0.071 . 1 . . . . . 5 Val CB . 19907 1 27 . 1 1 9 9 VAL N N 15 126.011 0.028 . 1 . . . . . 5 Val N . 19907 1 28 . 1 1 10 10 LYS H H 1 7.692 0.012 . 1 . . . . . 6 Lys H . 19907 1 29 . 1 1 10 10 LYS HA H 1 4.076 0.000 . 1 . . . . . 6 Lys HA . 19907 1 30 . 1 1 10 10 LYS C C 13 175.295 0.000 . 1 . . . . . 6 Lys C . 19907 1 31 . 1 1 10 10 LYS CA C 13 56.790 0.083 . 1 . . . . . 6 Lys CA . 19907 1 32 . 1 1 10 10 LYS CB C 13 32.702 0.055 . 1 . . . . . 6 Lys CB . 19907 1 33 . 1 1 10 10 LYS N N 15 122.604 0.157 . 1 . . . . . 6 Lys N . 19907 1 34 . 1 1 11 11 PHE H H 1 6.851 0.005 . 1 . . . . . 7 Phe H . 19907 1 35 . 1 1 11 11 PHE HA H 1 4.727 0.000 . 1 . . . . . 7 Phe HA . 19907 1 36 . 1 1 11 11 PHE C C 13 172.278 0.000 . 1 . . . . . 7 Phe C . 19907 1 37 . 1 1 11 11 PHE CA C 13 54.981 0.070 . 1 . . . . . 7 Phe CA . 19907 1 38 . 1 1 11 11 PHE CB C 13 39.571 0.076 . 1 . . . . . 7 Phe CB . 19907 1 39 . 1 1 11 11 PHE N N 15 112.838 0.021 . 1 . . . . . 7 Phe N . 19907 1 40 . 1 1 12 12 LYS H H 1 8.491 0.009 . 1 . . . . . 8 Lys H . 19907 1 41 . 1 1 12 12 LYS HA H 1 4.367 0.002 . 1 . . . . . 8 Lys HA . 19907 1 42 . 1 1 12 12 LYS C C 13 176.199 0.000 . 1 . . . . . 8 Lys C . 19907 1 43 . 1 1 12 12 LYS CA C 13 54.506 0.053 . 1 . . . . . 8 Lys CA . 19907 1 44 . 1 1 12 12 LYS CB C 13 32.943 0.043 . 1 . . . . . 8 Lys CB . 19907 1 45 . 1 1 12 12 LYS N N 15 118.987 0.013 . 1 . . . . . 8 Lys N . 19907 1 46 . 1 1 13 13 VAL H H 1 9.145 0.003 . 1 . . . . . 9 Val H . 19907 1 47 . 1 1 13 13 VAL HA H 1 4.723 0.011 . 1 . . . . . 9 Val HA . 19907 1 48 . 1 1 13 13 VAL CA C 13 59.200 0.012 . 1 . . . . . 9 Val CA . 19907 1 49 . 1 1 13 13 VAL CB C 13 32.842 0.000 . 1 . . . . . 9 Val CB . 19907 1 50 . 1 1 13 13 VAL N N 15 126.830 0.034 . 1 . . . . . 9 Val N . 19907 1 51 . 1 1 14 14 PRO C C 13 177.804 0.000 . 1 . . . . . 10 Pro C . 19907 1 52 . 1 1 14 14 PRO CA C 13 63.013 0.004 . 1 . . . . . 10 Pro CA . 19907 1 53 . 1 1 14 14 PRO CB C 13 33.151 0.000 . 1 . . . . . 10 Pro CB . 19907 1 54 . 1 1 15 15 GLU H H 1 9.447 0.012 . 1 . . . . . 11 Glu H . 19907 1 55 . 1 1 15 15 GLU HA H 1 4.772 0.000 . 1 . . . . . 11 Glu HA . 19907 1 56 . 1 1 15 15 GLU C C 13 178.032 0.000 . 1 . . . . . 11 Glu C . 19907 1 57 . 1 1 15 15 GLU CA C 13 61.246 0.076 . 1 . . . . . 11 Glu CA . 19907 1 58 . 1 1 15 15 GLU CB C 13 29.432 0.048 . 1 . . . . . 11 Glu CB . 19907 1 59 . 1 1 15 15 GLU N N 15 125.795 0.016 . 1 . . . . . 11 Glu N . 19907 1 60 . 1 1 16 16 GLU H H 1 9.745 0.012 . 1 . . . . . 12 Glu H . 19907 1 61 . 1 1 16 16 GLU HA H 1 4.749 0.000 . 1 . . . . . 12 Glu HA . 19907 1 62 . 1 1 16 16 GLU C C 13 179.045 0.000 . 1 . . . . . 12 Glu C . 19907 1 63 . 1 1 16 16 GLU CA C 13 60.081 0.019 . 1 . . . . . 12 Glu CA . 19907 1 64 . 1 1 16 16 GLU CB C 13 28.680 0.000 . 1 . . . . . 12 Glu CB . 19907 1 65 . 1 1 16 16 GLU N N 15 118.059 0.018 . 1 . . . . . 12 Glu N . 19907 1 66 . 1 1 17 17 ILE H H 1 7.000 0.019 . 1 . . . . . 13 Ile H . 19907 1 67 . 1 1 17 17 ILE HA H 1 3.995 0.002 . 1 . . . . . 13 Ile HA . 19907 1 68 . 1 1 17 17 ILE C C 13 177.887 0.000 . 1 . . . . . 13 Ile C . 19907 1 69 . 1 1 17 17 ILE CA C 13 62.864 0.056 . 1 . . . . . 13 Ile CA . 19907 1 70 . 1 1 17 17 ILE CB C 13 36.908 0.000 . 1 . . . . . 13 Ile CB . 19907 1 71 . 1 1 17 17 ILE N N 15 118.364 0.030 . 1 . . . . . 13 Ile N . 19907 1 72 . 1 1 18 18 GLN H H 1 8.229 0.002 . 1 . . . . . 14 Gln H . 19907 1 73 . 1 1 18 18 GLN HA H 1 3.968 0.000 . 1 . . . . . 14 Gln HA . 19907 1 74 . 1 1 18 18 GLN C C 13 178.012 0.000 . 1 . . . . . 14 Gln C . 19907 1 75 . 1 1 18 18 GLN CA C 13 60.824 0.064 . 1 . . . . . 14 Gln CA . 19907 1 76 . 1 1 18 18 GLN CB C 13 27.584 0.060 . 1 . . . . . 14 Gln CB . 19907 1 77 . 1 1 18 18 GLN N N 15 121.517 0.012 . 1 . . . . . 14 Gln N . 19907 1 78 . 1 1 19 19 LYS H H 1 7.853 0.004 . 1 . . . . . 15 Lys H . 19907 1 79 . 1 1 19 19 LYS HA H 1 3.974 0.000 . 1 . . . . . 15 Lys HA . 19907 1 80 . 1 1 19 19 LYS C C 13 178.738 0.000 . 1 . . . . . 15 Lys C . 19907 1 81 . 1 1 19 19 LYS CA C 13 59.847 0.020 . 1 . . . . . 15 Lys CA . 19907 1 82 . 1 1 19 19 LYS CB C 13 31.781 0.076 . 1 . . . . . 15 Lys CB . 19907 1 83 . 1 1 19 19 LYS N N 15 116.932 0.011 . 1 . . . . . 15 Lys N . 19907 1 84 . 1 1 20 20 GLU H H 1 7.109 0.006 . 1 . . . . . 16 Glu H . 19907 1 85 . 1 1 20 20 GLU HA H 1 4.125 0.001 . 1 . . . . . 16 Glu HA . 19907 1 86 . 1 1 20 20 GLU C C 13 180.088 0.000 . 1 . . . . . 16 Glu C . 19907 1 87 . 1 1 20 20 GLU CA C 13 59.718 0.010 . 1 . . . . . 16 Glu CA . 19907 1 88 . 1 1 20 20 GLU CB C 13 30.175 0.000 . 1 . . . . . 16 Glu CB . 19907 1 89 . 1 1 20 20 GLU N N 15 118.931 0.059 . 1 . . . . . 16 Glu N . 19907 1 90 . 1 1 21 21 LEU H H 1 8.538 0.010 . 1 . . . . . 17 Leu H . 19907 1 91 . 1 1 21 21 LEU HA H 1 3.894 0.000 . 1 . . . . . 17 Leu HA . 19907 1 92 . 1 1 21 21 LEU C C 13 178.134 0.000 . 1 . . . . . 17 Leu C . 19907 1 93 . 1 1 21 21 LEU CA C 13 58.245 0.014 . 1 . . . . . 17 Leu CA . 19907 1 94 . 1 1 21 21 LEU CB C 13 41.422 0.000 . 1 . . . . . 17 Leu CB . 19907 1 95 . 1 1 21 21 LEU N N 15 122.153 0.067 . 1 . . . . . 17 Leu N . 19907 1 96 . 1 1 22 22 LEU H H 1 8.097 0.008 . 1 . . . . . 18 Leu H . 19907 1 97 . 1 1 22 22 LEU HA H 1 3.787 0.000 . 1 . . . . . 18 Leu HA . 19907 1 98 . 1 1 22 22 LEU C C 13 179.624 0.000 . 1 . . . . . 18 Leu C . 19907 1 99 . 1 1 22 22 LEU CA C 13 58.120 0.008 . 1 . . . . . 18 Leu CA . 19907 1 100 . 1 1 22 22 LEU CB C 13 40.949 0.000 . 1 . . . . . 18 Leu CB . 19907 1 101 . 1 1 22 22 LEU N N 15 118.617 0.113 . 1 . . . . . 18 Leu N . 19907 1 102 . 1 1 23 23 ASP H H 1 8.214 0.003 . 1 . . . . . 19 Asp H . 19907 1 103 . 1 1 23 23 ASP HA H 1 4.407 0.001 . 1 . . . . . 19 Asp HA . 19907 1 104 . 1 1 23 23 ASP C C 13 177.981 0.000 . 1 . . . . . 19 Asp C . 19907 1 105 . 1 1 23 23 ASP CA C 13 57.204 0.013 . 1 . . . . . 19 Asp CA . 19907 1 106 . 1 1 23 23 ASP CB C 13 40.691 0.000 . 1 . . . . . 19 Asp CB . 19907 1 107 . 1 1 23 23 ASP N N 15 120.282 0.010 . 1 . . . . . 19 Asp N . 19907 1 108 . 1 1 24 24 ALA H H 1 7.901 0.008 . 1 . . . . . 20 Ala H . 19907 1 109 . 1 1 24 24 ALA HA H 1 3.940 0.011 . 1 . . . . . 20 Ala HA . 19907 1 110 . 1 1 24 24 ALA C C 13 180.661 0.000 . 1 . . . . . 20 Ala C . 19907 1 111 . 1 1 24 24 ALA CA C 13 54.900 0.047 . 1 . . . . . 20 Ala CA . 19907 1 112 . 1 1 24 24 ALA CB C 13 16.638 0.052 . 1 . . . . . 20 Ala CB . 19907 1 113 . 1 1 24 24 ALA N N 15 121.446 0.140 . 1 . . . . . 20 Ala N . 19907 1 114 . 1 1 25 25 VAL H H 1 7.763 0.005 . 1 . . . . . 21 Val H . 19907 1 115 . 1 1 25 25 VAL HA H 1 3.217 0.003 . 1 . . . . . 21 Val HA . 19907 1 116 . 1 1 25 25 VAL C C 13 177.126 0.000 . 1 . . . . . 21 Val C . 19907 1 117 . 1 1 25 25 VAL CA C 13 67.015 0.058 . 1 . . . . . 21 Val CA . 19907 1 118 . 1 1 25 25 VAL CB C 13 31.303 0.077 . 1 . . . . . 21 Val CB . 19907 1 119 . 1 1 25 25 VAL N N 15 118.390 0.125 . 1 . . . . . 21 Val N . 19907 1 120 . 1 1 26 26 ALA H H 1 7.978 0.004 . 1 . . . . . 22 Ala H . 19907 1 121 . 1 1 26 26 ALA HA H 1 4.405 0.001 . 1 . . . . . 22 Ala HA . 19907 1 122 . 1 1 26 26 ALA C C 13 179.558 0.000 . 1 . . . . . 22 Ala C . 19907 1 123 . 1 1 26 26 ALA CA C 13 54.626 0.019 . 1 . . . . . 22 Ala CA . 19907 1 124 . 1 1 26 26 ALA CB C 13 18.517 0.029 . 1 . . . . . 22 Ala CB . 19907 1 125 . 1 1 26 26 ALA N N 15 121.675 0.062 . 1 . . . . . 22 Ala N . 19907 1 126 . 1 1 27 27 LYS H H 1 7.665 0.003 . 1 . . . . . 23 Lys H . 19907 1 127 . 1 1 27 27 LYS HA H 1 4.366 0.000 . 1 . . . . . 23 Lys HA . 19907 1 128 . 1 1 27 27 LYS C C 13 175.753 0.000 . 1 . . . . . 23 Lys C . 19907 1 129 . 1 1 27 27 LYS CA C 13 55.596 0.037 . 1 . . . . . 23 Lys CA . 19907 1 130 . 1 1 27 27 LYS CB C 13 33.017 0.082 . 1 . . . . . 23 Lys CB . 19907 1 131 . 1 1 27 27 LYS N N 15 113.995 0.017 . 1 . . . . . 23 Lys N . 19907 1 132 . 1 1 28 28 ALA H H 1 7.281 0.006 . 1 . . . . . 24 Ala H . 19907 1 133 . 1 1 28 28 ALA HA H 1 4.063 0.002 . 1 . . . . . 24 Ala HA . 19907 1 134 . 1 1 28 28 ALA C C 13 177.237 0.000 . 1 . . . . . 24 Ala C . 19907 1 135 . 1 1 28 28 ALA CA C 13 53.092 0.042 . 1 . . . . . 24 Ala CA . 19907 1 136 . 1 1 28 28 ALA CB C 13 19.195 0.042 . 1 . . . . . 24 Ala CB . 19907 1 137 . 1 1 28 28 ALA N N 15 122.911 0.120 . 1 . . . . . 24 Ala N . 19907 1 138 . 1 1 29 29 GLN H H 1 7.711 0.003 . 1 . . . . . 25 Gln H . 19907 1 139 . 1 1 29 29 GLN HA H 1 4.105 0.000 . 1 . . . . . 25 Gln HA . 19907 1 140 . 1 1 29 29 GLN C C 13 176.931 0.000 . 1 . . . . . 25 Gln C . 19907 1 141 . 1 1 29 29 GLN CA C 13 57.118 0.043 . 1 . . . . . 25 Gln CA . 19907 1 142 . 1 1 29 29 GLN CB C 13 29.705 0.059 . 1 . . . . . 25 Gln CB . 19907 1 143 . 1 1 29 29 GLN N N 15 120.074 0.015 . 1 . . . . . 25 Gln N . 19907 1 144 . 1 1 30 30 LYS H H 1 8.154 0.006 . 1 . . . . . 26 Lys H . 19907 1 145 . 1 1 30 30 LYS HA H 1 4.832 0.000 . 1 . . . . . 26 Lys HA . 19907 1 146 . 1 1 30 30 LYS C C 13 175.561 0.000 . 1 . . . . . 26 Lys C . 19907 1 147 . 1 1 30 30 LYS CA C 13 56.487 0.029 . 1 . . . . . 26 Lys CA . 19907 1 148 . 1 1 30 30 LYS CB C 13 35.821 0.089 . 1 . . . . . 26 Lys CB . 19907 1 149 . 1 1 30 30 LYS N N 15 116.942 0.015 . 1 . . . . . 26 Lys N . 19907 1 150 . 1 1 31 31 ILE H H 1 9.053 0.003 . 1 . . . . . 27 Ile H . 19907 1 151 . 1 1 31 31 ILE HA H 1 5.361 0.011 . 1 . . . . . 27 Ile HA . 19907 1 152 . 1 1 31 31 ILE C C 13 174.809 0.000 . 1 . . . . . 27 Ile C . 19907 1 153 . 1 1 31 31 ILE CA C 13 59.292 0.055 . 1 . . . . . 27 Ile CA . 19907 1 154 . 1 1 31 31 ILE CB C 13 42.692 0.000 . 1 . . . . . 27 Ile CB . 19907 1 155 . 1 1 31 31 ILE N N 15 121.672 0.021 . 1 . . . . . 27 Ile N . 19907 1 156 . 1 1 32 32 LYS H H 1 8.664 0.004 . 1 . . . . . 28 Lys H . 19907 1 157 . 1 1 32 32 LYS HA H 1 4.895 0.000 . 1 . . . . . 28 Lys HA . 19907 1 158 . 1 1 32 32 LYS C C 13 175.338 0.000 . 1 . . . . . 28 Lys C . 19907 1 159 . 1 1 32 32 LYS CA C 13 53.066 0.058 . 1 . . . . . 28 Lys CA . 19907 1 160 . 1 1 32 32 LYS CB C 13 35.109 0.086 . 1 . . . . . 28 Lys CB . 19907 1 161 . 1 1 32 32 LYS N N 15 117.631 0.027 . 1 . . . . . 28 Lys N . 19907 1 162 . 1 1 33 33 LYS H H 1 9.192 0.003 . 1 . . . . . 29 Lys H . 19907 1 163 . 1 1 33 33 LYS HA H 1 4.950 0.000 . 1 . . . . . 29 Lys HA . 19907 1 164 . 1 1 33 33 LYS C C 13 175.790 0.000 . 1 . . . . . 29 Lys C . 19907 1 165 . 1 1 33 33 LYS CA C 13 55.339 0.066 . 1 . . . . . 29 Lys CA . 19907 1 166 . 1 1 33 33 LYS CB C 13 35.204 0.060 . 1 . . . . . 29 Lys CB . 19907 1 167 . 1 1 33 33 LYS N N 15 120.079 0.014 . 1 . . . . . 29 Lys N . 19907 1 168 . 1 1 34 34 GLY H H 1 8.207 0.004 . 1 . . . . . 30 Gly H . 19907 1 169 . 1 1 34 34 GLY HA2 H 1 3.753 0.001 . 1 . . . . . 30 Gly HA2 . 19907 1 170 . 1 1 34 34 GLY HA3 H 1 4.611 0.008 . 1 . . . . . 30 Gly HA3 . 19907 1 171 . 1 1 34 34 GLY C C 13 172.500 0.000 . 1 . . . . . 30 Gly C . 19907 1 172 . 1 1 34 34 GLY CA C 13 44.460 0.047 . 1 . . . . . 30 Gly CA . 19907 1 173 . 1 1 34 34 GLY N N 15 109.430 0.013 . 1 . . . . . 30 Gly N . 19907 1 174 . 1 1 35 35 ALA H H 1 8.138 0.013 . 1 . . . . . 31 Ala H . 19907 1 175 . 1 1 35 35 ALA HA H 1 4.728 0.000 . 1 . . . . . 31 Ala HA . 19907 1 176 . 1 1 35 35 ALA CA C 13 56.497 0.000 . 1 . . . . . 31 Ala CA . 19907 1 177 . 1 1 35 35 ALA CB C 13 19.413 0.000 . 1 . . . . . 31 Ala CB . 19907 1 178 . 1 1 35 35 ALA N N 15 121.869 0.147 . 1 . . . . . 31 Ala N . 19907 1 179 . 1 1 36 36 ASN HA H 1 4.273 0.000 . 1 . . . . . 32 Asn HA . 19907 1 180 . 1 1 36 36 ASN C C 13 177.761 0.000 . 1 . . . . . 32 Asn C . 19907 1 181 . 1 1 36 36 ASN CA C 13 57.122 0.002 . 1 . . . . . 32 Asn CA . 19907 1 182 . 1 1 36 36 ASN CB C 13 37.812 0.000 . 1 . . . . . 32 Asn CB . 19907 1 183 . 1 1 37 37 GLU H H 1 8.745 0.004 . 1 . . . . . 33 Glu H . 19907 1 184 . 1 1 37 37 GLU HA H 1 4.052 0.000 . 1 . . . . . 33 Glu HA . 19907 1 185 . 1 1 37 37 GLU C C 13 180.514 0.000 . 1 . . . . . 33 Glu C . 19907 1 186 . 1 1 37 37 GLU CA C 13 59.005 0.055 . 1 . . . . . 33 Glu CA . 19907 1 187 . 1 1 37 37 GLU CB C 13 29.757 0.077 . 1 . . . . . 33 Glu CB . 19907 1 188 . 1 1 37 37 GLU N N 15 119.465 0.155 . 1 . . . . . 33 Glu N . 19907 1 189 . 1 1 38 38 VAL H H 1 8.694 0.006 . 1 . . . . . 34 Val H . 19907 1 190 . 1 1 38 38 VAL HA H 1 3.217 0.003 . 1 . . . . . 34 Val HA . 19907 1 191 . 1 1 38 38 VAL C C 13 176.862 0.000 . 1 . . . . . 34 Val C . 19907 1 192 . 1 1 38 38 VAL CA C 13 67.787 0.103 . 1 . . . . . 34 Val CA . 19907 1 193 . 1 1 38 38 VAL CB C 13 31.314 0.000 . 1 . . . . . 34 Val CB . 19907 1 194 . 1 1 38 38 VAL N N 15 120.881 0.035 . 1 . . . . . 34 Val N . 19907 1 195 . 1 1 39 39 THR H H 1 8.271 0.011 . 1 . . . . . 35 Thr H . 19907 1 196 . 1 1 39 39 THR HA H 1 3.527 0.004 . 1 . . . . . 35 Thr HA . 19907 1 197 . 1 1 39 39 THR C C 13 175.807 0.000 . 1 . . . . . 35 Thr C . 19907 1 198 . 1 1 39 39 THR CA C 13 68.455 0.065 . 1 . . . . . 35 Thr CA . 19907 1 199 . 1 1 39 39 THR CB C 13 68.875 0.096 . 1 . . . . . 35 Thr CB . 19907 1 200 . 1 1 39 39 THR N N 15 116.457 0.143 . 1 . . . . . 35 Thr N . 19907 1 201 . 1 1 40 40 LYS H H 1 7.446 0.004 . 1 . . . . . 36 Lys H . 19907 1 202 . 1 1 40 40 LYS HA H 1 4.142 0.006 . 1 . . . . . 36 Lys HA . 19907 1 203 . 1 1 40 40 LYS C C 13 178.171 0.000 . 1 . . . . . 36 Lys C . 19907 1 204 . 1 1 40 40 LYS CA C 13 59.203 0.051 . 1 . . . . . 36 Lys CA . 19907 1 205 . 1 1 40 40 LYS CB C 13 32.180 0.038 . 1 . . . . . 36 Lys CB . 19907 1 206 . 1 1 40 40 LYS N N 15 119.093 0.013 . 1 . . . . . 36 Lys N . 19907 1 207 . 1 1 41 41 ALA H H 1 7.704 0.003 . 1 . . . . . 37 Ala H . 19907 1 208 . 1 1 41 41 ALA HA H 1 4.025 0.002 . 1 . . . . . 37 Ala HA . 19907 1 209 . 1 1 41 41 ALA C C 13 179.292 0.000 . 1 . . . . . 37 Ala C . 19907 1 210 . 1 1 41 41 ALA CA C 13 54.350 0.033 . 1 . . . . . 37 Ala CA . 19907 1 211 . 1 1 41 41 ALA CB C 13 17.880 0.069 . 1 . . . . . 37 Ala CB . 19907 1 212 . 1 1 41 41 ALA N N 15 120.192 0.155 . 1 . . . . . 37 Ala N . 19907 1 213 . 1 1 42 42 VAL H H 1 8.095 0.010 . 1 . . . . . 38 Val H . 19907 1 214 . 1 1 42 42 VAL HA H 1 3.554 0.007 . 1 . . . . . 38 Val HA . 19907 1 215 . 1 1 42 42 VAL C C 13 178.510 0.000 . 1 . . . . . 38 Val C . 19907 1 216 . 1 1 42 42 VAL CA C 13 66.324 0.053 . 1 . . . . . 38 Val CA . 19907 1 217 . 1 1 42 42 VAL CB C 13 31.875 0.079 . 1 . . . . . 38 Val CB . 19907 1 218 . 1 1 42 42 VAL N N 15 120.050 0.109 . 1 . . . . . 38 Val N . 19907 1 219 . 1 1 43 43 GLU H H 1 8.668 0.003 . 1 . . . . . 39 Glu H . 19907 1 220 . 1 1 43 43 GLU HA H 1 3.841 0.007 . 1 . . . . . 39 Glu HA . 19907 1 221 . 1 1 43 43 GLU C C 13 179.010 0.000 . 1 . . . . . 39 Glu C . 19907 1 222 . 1 1 43 43 GLU CA C 13 60.211 0.036 . 1 . . . . . 39 Glu CA . 19907 1 223 . 1 1 43 43 GLU CB C 13 29.772 0.069 . 1 . . . . . 39 Glu CB . 19907 1 224 . 1 1 43 43 GLU N N 15 120.013 0.008 . 1 . . . . . 39 Glu N . 19907 1 225 . 1 1 44 44 ARG H H 1 7.974 0.006 . 1 . . . . . 40 Arg H . 19907 1 226 . 1 1 44 44 ARG HA H 1 4.294 0.000 . 1 . . . . . 40 Arg HA . 19907 1 227 . 1 1 44 44 ARG C C 13 176.968 0.000 . 1 . . . . . 40 Arg C . 19907 1 228 . 1 1 44 44 ARG CA C 13 56.286 0.014 . 1 . . . . . 40 Arg CA . 19907 1 229 . 1 1 44 44 ARG CB C 13 31.242 0.078 . 1 . . . . . 40 Arg CB . 19907 1 230 . 1 1 44 44 ARG N N 15 113.816 0.010 . 1 . . . . . 40 Arg N . 19907 1 231 . 1 1 45 45 GLY H H 1 7.874 0.006 . 1 . . . . . 41 Gly H . 19907 1 232 . 1 1 45 45 GLY HA2 H 1 4.164 0.000 . 1 . . . . . 41 Gly HA2 . 19907 1 233 . 1 1 45 45 GLY HA3 H 1 3.813 0.000 . 1 . . . . . 41 Gly HA3 . 19907 1 234 . 1 1 45 45 GLY C C 13 174.686 0.000 . 1 . . . . . 41 Gly C . 19907 1 235 . 1 1 45 45 GLY CA C 13 46.221 0.060 . 1 . . . . . 41 Gly CA . 19907 1 236 . 1 1 45 45 GLY N N 15 107.932 0.021 . 1 . . . . . 41 Gly N . 19907 1 237 . 1 1 46 46 ILE H H 1 7.578 0.004 . 1 . . . . . 42 Ile H . 19907 1 238 . 1 1 46 46 ILE HA H 1 4.537 0.015 . 1 . . . . . 42 Ile HA . 19907 1 239 . 1 1 46 46 ILE C C 13 175.659 0.000 . 1 . . . . . 42 Ile C . 19907 1 240 . 1 1 46 46 ILE CA C 13 61.186 0.039 . 1 . . . . . 42 Ile CA . 19907 1 241 . 1 1 46 46 ILE CB C 13 39.043 0.000 . 1 . . . . . 42 Ile CB . 19907 1 242 . 1 1 46 46 ILE N N 15 109.399 0.012 . 1 . . . . . 42 Ile N . 19907 1 243 . 1 1 47 47 ALA H H 1 6.569 0.005 . 1 . . . . . 43 Ala H . 19907 1 244 . 1 1 47 47 ALA HA H 1 4.067 0.017 . 1 . . . . . 43 Ala HA . 19907 1 245 . 1 1 47 47 ALA C C 13 175.531 0.000 . 1 . . . . . 43 Ala C . 19907 1 246 . 1 1 47 47 ALA CA C 13 51.605 0.051 . 1 . . . . . 43 Ala CA . 19907 1 247 . 1 1 47 47 ALA CB C 13 19.753 0.000 . 1 . . . . . 43 Ala CB . 19907 1 248 . 1 1 47 47 ALA N N 15 121.450 0.015 . 1 . . . . . 43 Ala N . 19907 1 249 . 1 1 48 48 LYS H H 1 8.786 0.006 . 1 . . . . . 44 Lys H . 19907 1 250 . 1 1 48 48 LYS HA H 1 4.355 0.003 . 1 . . . . . 44 Lys HA . 19907 1 251 . 1 1 48 48 LYS C C 13 176.116 0.000 . 1 . . . . . 44 Lys C . 19907 1 252 . 1 1 48 48 LYS CA C 13 57.002 0.054 . 1 . . . . . 44 Lys CA . 19907 1 253 . 1 1 48 48 LYS CB C 13 34.593 0.052 . 1 . . . . . 44 Lys CB . 19907 1 254 . 1 1 48 48 LYS N N 15 119.406 0.017 . 1 . . . . . 44 Lys N . 19907 1 255 . 1 1 49 49 LEU H H 1 6.658 0.003 . 1 . . . . . 45 Leu H . 19907 1 256 . 1 1 49 49 LEU HA H 1 4.580 0.000 . 1 . . . . . 45 Leu HA . 19907 1 257 . 1 1 49 49 LEU C C 13 174.448 0.000 . 1 . . . . . 45 Leu C . 19907 1 258 . 1 1 49 49 LEU CA C 13 55.003 0.061 . 1 . . . . . 45 Leu CA . 19907 1 259 . 1 1 49 49 LEU CB C 13 44.713 0.061 . 1 . . . . . 45 Leu CB . 19907 1 260 . 1 1 49 49 LEU N N 15 113.100 0.013 . 1 . . . . . 45 Leu N . 19907 1 261 . 1 1 50 50 VAL H H 1 8.669 0.010 . 1 . . . . . 46 Val H . 19907 1 262 . 1 1 50 50 VAL HA H 1 4.657 0.013 . 1 . . . . . 46 Val HA . 19907 1 263 . 1 1 50 50 VAL C C 13 172.920 0.000 . 1 . . . . . 46 Val C . 19907 1 264 . 1 1 50 50 VAL CA C 13 61.492 0.061 . 1 . . . . . 46 Val CA . 19907 1 265 . 1 1 50 50 VAL CB C 13 33.617 0.016 . 1 . . . . . 46 Val CB . 19907 1 266 . 1 1 50 50 VAL N N 15 129.620 0.022 . 1 . . . . . 46 Val N . 19907 1 267 . 1 1 51 51 ILE H H 1 9.131 0.003 . 1 . . . . . 47 Ile H . 19907 1 268 . 1 1 51 51 ILE HA H 1 4.521 0.000 . 1 . . . . . 47 Ile HA . 19907 1 269 . 1 1 51 51 ILE C C 13 174.030 0.000 . 1 . . . . . 47 Ile C . 19907 1 270 . 1 1 51 51 ILE CA C 13 59.921 0.038 . 1 . . . . . 47 Ile CA . 19907 1 271 . 1 1 51 51 ILE CB C 13 40.509 0.098 . 1 . . . . . 47 Ile CB . 19907 1 272 . 1 1 51 51 ILE N N 15 126.435 0.018 . 1 . . . . . 47 Ile N . 19907 1 273 . 1 1 52 52 ILE H H 1 8.615 0.003 . 1 . . . . . 48 Ile H . 19907 1 274 . 1 1 52 52 ILE HA H 1 4.295 0.001 . 1 . . . . . 48 Ile HA . 19907 1 275 . 1 1 52 52 ILE C C 13 175.247 0.000 . 1 . . . . . 48 Ile C . 19907 1 276 . 1 1 52 52 ILE CA C 13 60.276 0.036 . 1 . . . . . 48 Ile CA . 19907 1 277 . 1 1 52 52 ILE CB C 13 40.891 0.029 . 1 . . . . . 48 Ile CB . 19907 1 278 . 1 1 52 52 ILE N N 15 127.276 0.013 . 1 . . . . . 48 Ile N . 19907 1 279 . 1 1 53 53 ALA H H 1 8.199 0.007 . 1 . . . . . 49 Ala H . 19907 1 280 . 1 1 53 53 ALA HA H 1 5.162 0.003 . 1 . . . . . 49 Ala HA . 19907 1 281 . 1 1 53 53 ALA C C 13 180.133 0.000 . 1 . . . . . 49 Ala C . 19907 1 282 . 1 1 53 53 ALA CA C 13 51.653 0.032 . 1 . . . . . 49 Ala CA . 19907 1 283 . 1 1 53 53 ALA CB C 13 18.715 0.033 . 1 . . . . . 49 Ala CB . 19907 1 284 . 1 1 53 53 ALA N N 15 128.324 0.110 . 1 . . . . . 49 Ala N . 19907 1 285 . 1 1 54 54 GLU H H 1 8.821 0.003 . 1 . . . . . 50 Glu H . 19907 1 286 . 1 1 54 54 GLU HA H 1 3.953 0.000 . 1 . . . . . 50 Glu HA . 19907 1 287 . 1 1 54 54 GLU C C 13 176.227 0.000 . 1 . . . . . 50 Glu C . 19907 1 288 . 1 1 54 54 GLU CA C 13 58.830 0.000 . 1 . . . . . 50 Glu CA . 19907 1 289 . 1 1 54 54 GLU CB C 13 31.259 0.063 . 1 . . . . . 50 Glu CB . 19907 1 290 . 1 1 54 54 GLU N N 15 119.270 0.020 . 1 . . . . . 50 Glu N . 19907 1 291 . 1 1 55 55 ASP H H 1 8.713 0.003 . 1 . . . . . 51 Asp H . 19907 1 292 . 1 1 55 55 ASP HA H 1 4.870 0.022 . 1 . . . . . 51 Asp HA . 19907 1 293 . 1 1 55 55 ASP C C 13 175.844 0.000 . 1 . . . . . 51 Asp C . 19907 1 294 . 1 1 55 55 ASP CA C 13 52.615 0.083 . 1 . . . . . 51 Asp CA . 19907 1 295 . 1 1 55 55 ASP CB C 13 39.021 0.089 . 1 . . . . . 51 Asp CB . 19907 1 296 . 1 1 55 55 ASP N N 15 117.820 0.013 . 1 . . . . . 51 Asp N . 19907 1 297 . 1 1 56 56 VAL H H 1 6.895 0.003 . 1 . . . . . 52 Val H . 19907 1 298 . 1 1 56 56 VAL HA H 1 3.561 0.001 . 1 . . . . . 52 Val HA . 19907 1 299 . 1 1 56 56 VAL C C 13 174.678 0.000 . 1 . . . . . 52 Val C . 19907 1 300 . 1 1 56 56 VAL CA C 13 64.365 0.094 . 1 . . . . . 52 Val CA . 19907 1 301 . 1 1 56 56 VAL CB C 13 31.598 0.000 . 1 . . . . . 52 Val CB . 19907 1 302 . 1 1 56 56 VAL N N 15 120.563 0.018 . 1 . . . . . 52 Val N . 19907 1 303 . 1 1 57 57 LYS H H 1 7.925 0.002 . 1 . . . . . 53 Lys H . 19907 1 304 . 1 1 57 57 LYS HA H 1 4.633 0.000 . 1 . . . . . 53 Lys HA . 19907 1 305 . 1 1 57 57 LYS CA C 13 52.612 0.042 . 1 . . . . . 53 Lys CA . 19907 1 306 . 1 1 57 57 LYS CB C 13 35.662 0.000 . 1 . . . . . 53 Lys CB . 19907 1 307 . 1 1 57 57 LYS N N 15 124.994 0.020 . 1 . . . . . 53 Lys N . 19907 1 308 . 1 1 58 58 PRO C C 13 176.736 0.000 . 1 . . . . . 54 Pro C . 19907 1 309 . 1 1 58 58 PRO CA C 13 63.035 0.000 . 1 . . . . . 54 Pro CA . 19907 1 310 . 1 1 58 58 PRO CB C 13 34.011 0.000 . 1 . . . . . 54 Pro CB . 19907 1 311 . 1 1 59 59 GLU H H 1 9.634 0.004 . 1 . . . . . 55 Glu H . 19907 1 312 . 1 1 59 59 GLU HA H 1 3.908 0.000 . 1 . . . . . 55 Glu HA . 19907 1 313 . 1 1 59 59 GLU C C 13 177.903 0.000 . 1 . . . . . 55 Glu C . 19907 1 314 . 1 1 59 59 GLU CA C 13 60.280 0.042 . 1 . . . . . 55 Glu CA . 19907 1 315 . 1 1 59 59 GLU CB C 13 29.466 0.076 . 1 . . . . . 55 Glu CB . 19907 1 316 . 1 1 59 59 GLU N N 15 123.581 0.010 . 1 . . . . . 55 Glu N . 19907 1 317 . 1 1 60 60 GLU H H 1 8.968 0.003 . 1 . . . . . 56 Glu H . 19907 1 318 . 1 1 60 60 GLU HA H 1 4.020 0.000 . 1 . . . . . 56 Glu HA . 19907 1 319 . 1 1 60 60 GLU C C 13 176.815 0.000 . 1 . . . . . 56 Glu C . 19907 1 320 . 1 1 60 60 GLU CA C 13 59.247 0.014 . 1 . . . . . 56 Glu CA . 19907 1 321 . 1 1 60 60 GLU CB C 13 29.096 0.000 . 1 . . . . . 56 Glu CB . 19907 1 322 . 1 1 60 60 GLU N N 15 114.798 0.012 . 1 . . . . . 56 Glu N . 19907 1 323 . 1 1 61 61 VAL H H 1 7.485 0.004 . 1 . . . . . 57 Val H . 19907 1 324 . 1 1 61 61 VAL HA H 1 3.750 0.001 . 1 . . . . . 57 Val HA . 19907 1 325 . 1 1 61 61 VAL C C 13 176.528 0.000 . 1 . . . . . 57 Val C . 19907 1 326 . 1 1 61 61 VAL CA C 13 66.083 0.078 . 1 . . . . . 57 Val CA . 19907 1 327 . 1 1 61 61 VAL CB C 13 32.296 0.000 . 1 . . . . . 57 Val CB . 19907 1 328 . 1 1 61 61 VAL N N 15 118.282 0.070 . 1 . . . . . 57 Val N . 19907 1 329 . 1 1 62 62 VAL H H 1 6.727 0.006 . 1 . . . . . 58 Val H . 19907 1 330 . 1 1 62 62 VAL HA H 1 4.527 0.007 . 1 . . . . . 58 Val HA . 19907 1 331 . 1 1 62 62 VAL C C 13 177.390 0.000 . 1 . . . . . 58 Val C . 19907 1 332 . 1 1 62 62 VAL CA C 13 59.768 0.005 . 1 . . . . . 58 Val CA . 19907 1 333 . 1 1 62 62 VAL CB C 13 33.689 0.077 . 1 . . . . . 58 Val CB . 19907 1 334 . 1 1 62 62 VAL N N 15 101.714 0.018 . 1 . . . . . 58 Val N . 19907 1 335 . 1 1 63 63 ALA H H 1 7.548 0.013 . 1 . . . . . 59 Ala H . 19907 1 336 . 1 1 63 63 ALA HA H 1 3.727 0.000 . 1 . . . . . 59 Ala HA . 19907 1 337 . 1 1 63 63 ALA C C 13 177.067 0.000 . 1 . . . . . 59 Ala C . 19907 1 338 . 1 1 63 63 ALA CA C 13 55.341 0.060 . 1 . . . . . 59 Ala CA . 19907 1 339 . 1 1 63 63 ALA CB C 13 19.052 0.053 . 1 . . . . . 59 Ala CB . 19907 1 340 . 1 1 63 63 ALA N N 15 122.661 0.154 . 1 . . . . . 59 Ala N . 19907 1 341 . 1 1 64 64 HIS H H 1 8.787 0.006 . 1 . . . . . 60 His H . 19907 1 342 . 1 1 64 64 HIS HA H 1 4.759 0.000 . 1 . . . . . 60 His HA . 19907 1 343 . 1 1 64 64 HIS C C 13 177.387 0.000 . 1 . . . . . 60 His C . 19907 1 344 . 1 1 64 64 HIS CA C 13 57.013 0.005 . 1 . . . . . 60 His CA . 19907 1 345 . 1 1 64 64 HIS CB C 13 30.031 0.004 . 1 . . . . . 60 His CB . 19907 1 346 . 1 1 64 64 HIS N N 15 113.057 0.027 . 1 . . . . . 60 His N . 19907 1 347 . 1 1 65 65 LEU H H 1 7.400 0.011 . 1 . . . . . 61 Leu H . 19907 1 348 . 1 1 65 65 LEU HA H 1 3.783 0.000 . 1 . . . . . 61 Leu HA . 19907 1 349 . 1 1 65 65 LEU CA C 13 58.858 0.008 . 1 . . . . . 61 Leu CA . 19907 1 350 . 1 1 65 65 LEU CB C 13 40.413 0.000 . 1 . . . . . 61 Leu CB . 19907 1 351 . 1 1 65 65 LEU N N 15 120.922 0.067 . 1 . . . . . 61 Leu N . 19907 1 352 . 1 1 66 66 PRO HA H 1 2.728 0.000 . 1 . . . . . 62 Pro HA . 19907 1 353 . 1 1 66 66 PRO C C 13 176.970 0.000 . 1 . . . . . 62 Pro C . 19907 1 354 . 1 1 66 66 PRO CA C 13 66.270 0.046 . 1 . . . . . 62 Pro CA . 19907 1 355 . 1 1 66 66 PRO CB C 13 31.038 0.094 . 1 . . . . . 62 Pro CB . 19907 1 356 . 1 1 67 67 TYR H H 1 6.873 0.003 . 1 . . . . . 63 Tyr H . 19907 1 357 . 1 1 67 67 TYR HA H 1 4.068 0.000 . 1 . . . . . 63 Tyr HA . 19907 1 358 . 1 1 67 67 TYR C C 13 178.067 0.000 . 1 . . . . . 63 Tyr C . 19907 1 359 . 1 1 67 67 TYR CA C 13 60.648 0.014 . 1 . . . . . 63 Tyr CA . 19907 1 360 . 1 1 67 67 TYR CB C 13 37.764 0.087 . 1 . . . . . 63 Tyr CB . 19907 1 361 . 1 1 67 67 TYR N N 15 113.596 0.021 . 1 . . . . . 63 Tyr N . 19907 1 362 . 1 1 68 68 LEU H H 1 7.851 0.005 . 1 . . . . . 64 Leu H . 19907 1 363 . 1 1 68 68 LEU HA H 1 4.155 0.000 . 1 . . . . . 64 Leu HA . 19907 1 364 . 1 1 68 68 LEU C C 13 178.986 0.000 . 1 . . . . . 64 Leu C . 19907 1 365 . 1 1 68 68 LEU CA C 13 57.707 0.019 . 1 . . . . . 64 Leu CA . 19907 1 366 . 1 1 68 68 LEU CB C 13 42.699 0.057 . 1 . . . . . 64 Leu CB . 19907 1 367 . 1 1 68 68 LEU N N 15 121.512 0.028 . 1 . . . . . 64 Leu N . 19907 1 368 . 1 1 69 69 CYS H H 1 8.463 0.004 . 1 . . . . . 65 Cys H . 19907 1 369 . 1 1 69 69 CYS HA H 1 3.781 0.000 . 1 . . . . . 65 Cys HA . 19907 1 370 . 1 1 69 69 CYS C C 13 177.672 0.000 . 1 . . . . . 65 Cys C . 19907 1 371 . 1 1 69 69 CYS CA C 13 65.334 0.065 . 1 . . . . . 65 Cys CA . 19907 1 372 . 1 1 69 69 CYS CB C 13 26.403 0.029 . 1 . . . . . 65 Cys CB . 19907 1 373 . 1 1 69 69 CYS N N 15 115.794 0.021 . 1 . . . . . 65 Cys N . 19907 1 374 . 1 1 70 70 GLU H H 1 8.068 0.007 . 1 . . . . . 66 Glu H . 19907 1 375 . 1 1 70 70 GLU HA H 1 4.204 0.000 . 1 . . . . . 66 Glu HA . 19907 1 376 . 1 1 70 70 GLU C C 13 180.116 0.000 . 1 . . . . . 66 Glu C . 19907 1 377 . 1 1 70 70 GLU CA C 13 59.241 0.043 . 1 . . . . . 66 Glu CA . 19907 1 378 . 1 1 70 70 GLU CB C 13 28.850 0.058 . 1 . . . . . 66 Glu CB . 19907 1 379 . 1 1 70 70 GLU N N 15 119.343 0.101 . 1 . . . . . 66 Glu N . 19907 1 380 . 1 1 71 71 GLU H H 1 8.121 0.005 . 1 . . . . . 67 Glu H . 19907 1 381 . 1 1 71 71 GLU HA H 1 4.000 0.000 . 1 . . . . . 67 Glu HA . 19907 1 382 . 1 1 71 71 GLU C C 13 178.595 0.000 . 1 . . . . . 67 Glu C . 19907 1 383 . 1 1 71 71 GLU CA C 13 59.224 0.050 . 1 . . . . . 67 Glu CA . 19907 1 384 . 1 1 71 71 GLU CB C 13 29.583 0.002 . 1 . . . . . 67 Glu CB . 19907 1 385 . 1 1 71 71 GLU N N 15 120.243 0.139 . 1 . . . . . 67 Glu N . 19907 1 386 . 1 1 72 72 LYS H H 1 7.763 0.005 . 1 . . . . . 68 Lys H . 19907 1 387 . 1 1 72 72 LYS HA H 1 4.383 0.003 . 1 . . . . . 68 Lys HA . 19907 1 388 . 1 1 72 72 LYS C C 13 176.622 0.000 . 1 . . . . . 68 Lys C . 19907 1 389 . 1 1 72 72 LYS CA C 13 54.442 0.016 . 1 . . . . . 68 Lys CA . 19907 1 390 . 1 1 72 72 LYS CB C 13 32.319 0.061 . 1 . . . . . 68 Lys CB . 19907 1 391 . 1 1 72 72 LYS N N 15 114.699 0.011 . 1 . . . . . 68 Lys N . 19907 1 392 . 1 1 73 73 GLY H H 1 7.867 0.007 . 1 . . . . . 69 Gly H . 19907 1 393 . 1 1 73 73 GLY HA2 H 1 4.024 0.000 . 1 . . . . . 69 Gly HA2 . 19907 1 394 . 1 1 73 73 GLY HA3 H 1 3.969 0.006 . 1 . . . . . 69 Gly HA3 . 19907 1 395 . 1 1 73 73 GLY C C 13 174.685 0.000 . 1 . . . . . 69 Gly C . 19907 1 396 . 1 1 73 73 GLY CA C 13 46.490 0.047 . 1 . . . . . 69 Gly CA . 19907 1 397 . 1 1 73 73 GLY N N 15 110.218 0.018 . 1 . . . . . 69 Gly N . 19907 1 398 . 1 1 74 74 ILE H H 1 8.451 0.011 . 1 . . . . . 70 Ile H . 19907 1 399 . 1 1 74 74 ILE HA H 1 4.508 0.010 . 1 . . . . . 70 Ile HA . 19907 1 400 . 1 1 74 74 ILE CA C 13 56.828 0.032 . 1 . . . . . 70 Ile CA . 19907 1 401 . 1 1 74 74 ILE CB C 13 40.488 0.000 . 1 . . . . . 70 Ile CB . 19907 1 402 . 1 1 74 74 ILE N N 15 123.135 0.172 . 1 . . . . . 70 Ile N . 19907 1 403 . 1 1 75 75 PRO HA H 1 4.069 0.000 . 1 . . . . . 71 Pro HA . 19907 1 404 . 1 1 75 75 PRO C C 13 174.417 0.000 . 1 . . . . . 71 Pro C . 19907 1 405 . 1 1 75 75 PRO CA C 13 63.310 0.009 . 1 . . . . . 71 Pro CA . 19907 1 406 . 1 1 75 75 PRO CB C 13 32.382 0.000 . 1 . . . . . 71 Pro CB . 19907 1 407 . 1 1 76 76 TYR H H 1 7.738 0.004 . 1 . . . . . 72 Tyr H . 19907 1 408 . 1 1 76 76 TYR HA H 1 6.012 0.005 . 1 . . . . . 72 Tyr HA . 19907 1 409 . 1 1 76 76 TYR C C 13 172.827 0.000 . 1 . . . . . 72 Tyr C . 19907 1 410 . 1 1 76 76 TYR CA C 13 54.529 0.028 . 1 . . . . . 72 Tyr CA . 19907 1 411 . 1 1 76 76 TYR CB C 13 41.782 0.062 . 1 . . . . . 72 Tyr CB . 19907 1 412 . 1 1 76 76 TYR N N 15 116.461 0.020 . 1 . . . . . 72 Tyr N . 19907 1 413 . 1 1 77 77 ALA H H 1 8.475 0.012 . 1 . . . . . 73 Ala H . 19907 1 414 . 1 1 77 77 ALA HA H 1 4.169 0.005 . 1 . . . . . 73 Ala HA . 19907 1 415 . 1 1 77 77 ALA C C 13 173.174 0.000 . 1 . . . . . 73 Ala C . 19907 1 416 . 1 1 77 77 ALA CA C 13 50.541 0.044 . 1 . . . . . 73 Ala CA . 19907 1 417 . 1 1 77 77 ALA CB C 13 23.302 0.046 . 1 . . . . . 73 Ala CB . 19907 1 418 . 1 1 77 77 ALA N N 15 116.828 0.017 . 1 . . . . . 73 Ala N . 19907 1 419 . 1 1 78 78 TYR H H 1 6.009 0.004 . 1 . . . . . 74 Tyr H . 19907 1 420 . 1 1 78 78 TYR HA H 1 6.128 0.012 . 1 . . . . . 74 Tyr HA . 19907 1 421 . 1 1 78 78 TYR C C 13 174.750 0.000 . 1 . . . . . 74 Tyr C . 19907 1 422 . 1 1 78 78 TYR CA C 13 56.185 0.042 . 1 . . . . . 74 Tyr CA . 19907 1 423 . 1 1 78 78 TYR CB C 13 42.784 0.085 . 1 . . . . . 74 Tyr CB . 19907 1 424 . 1 1 78 78 TYR N N 15 114.209 0.017 . 1 . . . . . 74 Tyr N . 19907 1 425 . 1 1 79 79 VAL H H 1 7.646 0.003 . 1 . . . . . 75 Val H . 19907 1 426 . 1 1 79 79 VAL HA H 1 4.362 0.014 . 1 . . . . . 75 Val HA . 19907 1 427 . 1 1 79 79 VAL C C 13 175.858 0.000 . 1 . . . . . 75 Val C . 19907 1 428 . 1 1 79 79 VAL CA C 13 58.562 0.044 . 1 . . . . . 75 Val CA . 19907 1 429 . 1 1 79 79 VAL CB C 13 34.749 0.000 . 1 . . . . . 75 Val CB . 19907 1 430 . 1 1 79 79 VAL N N 15 105.735 0.015 . 1 . . . . . 75 Val N . 19907 1 431 . 1 1 80 80 ALA H H 1 8.172 0.003 . 1 . . . . . 76 Ala H . 19907 1 432 . 1 1 80 80 ALA HA H 1 3.765 0.007 . 1 . . . . . 76 Ala HA . 19907 1 433 . 1 1 80 80 ALA C C 13 178.397 0.000 . 1 . . . . . 76 Ala C . 19907 1 434 . 1 1 80 80 ALA CA C 13 55.642 0.075 . 1 . . . . . 76 Ala CA . 19907 1 435 . 1 1 80 80 ALA CB C 13 19.519 0.058 . 1 . . . . . 76 Ala CB . 19907 1 436 . 1 1 80 80 ALA N N 15 122.982 0.023 . 1 . . . . . 76 Ala N . 19907 1 437 . 1 1 81 81 SER H H 1 7.834 0.003 . 1 . . . . . 77 Ser H . 19907 1 438 . 1 1 81 81 SER HA H 1 5.327 0.010 . 1 . . . . . 77 Ser HA . 19907 1 439 . 1 1 81 81 SER C C 13 175.940 0.000 . 1 . . . . . 77 Ser C . 19907 1 440 . 1 1 81 81 SER CA C 13 54.550 0.052 . 1 . . . . . 77 Ser CA . 19907 1 441 . 1 1 81 81 SER CB C 13 64.675 0.060 . 1 . . . . . 77 Ser CB . 19907 1 442 . 1 1 81 81 SER N N 15 106.672 0.012 . 1 . . . . . 77 Ser N . 19907 1 443 . 1 1 82 82 LYS H H 1 11.230 0.010 . 1 . . . . . 78 Lys H . 19907 1 444 . 1 1 82 82 LYS HA H 1 4.331 0.000 . 1 . . . . . 78 Lys HA . 19907 1 445 . 1 1 82 82 LYS C C 13 178.989 0.000 . 1 . . . . . 78 Lys C . 19907 1 446 . 1 1 82 82 LYS CA C 13 58.068 0.019 . 1 . . . . . 78 Lys CA . 19907 1 447 . 1 1 82 82 LYS CB C 13 31.307 0.000 . 1 . . . . . 78 Lys CB . 19907 1 448 . 1 1 82 82 LYS N N 15 133.204 0.097 . 1 . . . . . 78 Lys N . 19907 1 449 . 1 1 83 83 GLN H H 1 8.466 0.014 . 1 . . . . . 79 Gln H . 19907 1 450 . 1 1 83 83 GLN HA H 1 3.969 0.010 . 1 . . . . . 79 Gln HA . 19907 1 451 . 1 1 83 83 GLN C C 13 178.140 0.000 . 1 . . . . . 79 Gln C . 19907 1 452 . 1 1 83 83 GLN CA C 13 59.336 0.047 . 1 . . . . . 79 Gln CA . 19907 1 453 . 1 1 83 83 GLN CB C 13 28.072 0.068 . 1 . . . . . 79 Gln CB . 19907 1 454 . 1 1 83 83 GLN N N 15 125.517 0.012 . 1 . . . . . 79 Gln N . 19907 1 455 . 1 1 84 84 ASP H H 1 7.831 0.009 . 1 . . . . . 80 Asp H . 19907 1 456 . 1 1 84 84 ASP HA H 1 4.340 0.001 . 1 . . . . . 80 Asp HA . 19907 1 457 . 1 1 84 84 ASP C C 13 179.341 0.000 . 1 . . . . . 80 Asp C . 19907 1 458 . 1 1 84 84 ASP CA C 13 56.927 0.029 . 1 . . . . . 80 Asp CA . 19907 1 459 . 1 1 84 84 ASP CB C 13 39.959 0.061 . 1 . . . . . 80 Asp CB . 19907 1 460 . 1 1 84 84 ASP N N 15 121.634 0.116 . 1 . . . . . 80 Asp N . 19907 1 461 . 1 1 85 85 LEU H H 1 8.464 0.005 . 1 . . . . . 81 Leu H . 19907 1 462 . 1 1 85 85 LEU HA H 1 4.014 0.000 . 1 . . . . . 81 Leu HA . 19907 1 463 . 1 1 85 85 LEU C C 13 177.798 0.000 . 1 . . . . . 81 Leu C . 19907 1 464 . 1 1 85 85 LEU CA C 13 57.546 0.029 . 1 . . . . . 81 Leu CA . 19907 1 465 . 1 1 85 85 LEU CB C 13 40.656 0.035 . 1 . . . . . 81 Leu CB . 19907 1 466 . 1 1 85 85 LEU N N 15 122.377 0.074 . 1 . . . . . 81 Leu N . 19907 1 467 . 1 1 86 86 GLY H H 1 8.084 0.003 . 1 . . . . . 82 Gly H . 19907 1 468 . 1 1 86 86 GLY HA2 H 1 4.372 0.001 . 1 . . . . . 82 Gly HA2 . 19907 1 469 . 1 1 86 86 GLY HA3 H 1 3.499 0.012 . 1 . . . . . 82 Gly HA3 . 19907 1 470 . 1 1 86 86 GLY C C 13 175.413 0.000 . 1 . . . . . 82 Gly C . 19907 1 471 . 1 1 86 86 GLY CA C 13 47.934 0.052 . 1 . . . . . 82 Gly CA . 19907 1 472 . 1 1 86 86 GLY N N 15 104.497 0.013 . 1 . . . . . 82 Gly N . 19907 1 473 . 1 1 87 87 LYS H H 1 7.744 0.017 . 1 . . . . . 83 Lys H . 19907 1 474 . 1 1 87 87 LYS HA H 1 4.358 0.000 . 1 . . . . . 83 Lys HA . 19907 1 475 . 1 1 87 87 LYS C C 13 181.485 0.000 . 1 . . . . . 83 Lys C . 19907 1 476 . 1 1 87 87 LYS CA C 13 59.066 0.051 . 1 . . . . . 83 Lys CA . 19907 1 477 . 1 1 87 87 LYS CB C 13 31.865 0.074 . 1 . . . . . 83 Lys CB . 19907 1 478 . 1 1 87 87 LYS N N 15 121.654 0.206 . 1 . . . . . 83 Lys N . 19907 1 479 . 1 1 88 88 ALA H H 1 8.160 0.007 . 1 . . . . . 84 Ala H . 19907 1 480 . 1 1 88 88 ALA HA H 1 4.122 0.001 . 1 . . . . . 84 Ala HA . 19907 1 481 . 1 1 88 88 ALA C C 13 177.916 0.000 . 1 . . . . . 84 Ala C . 19907 1 482 . 1 1 88 88 ALA CA C 13 55.206 0.041 . 1 . . . . . 84 Ala CA . 19907 1 483 . 1 1 88 88 ALA CB C 13 18.497 0.036 . 1 . . . . . 84 Ala CB . 19907 1 484 . 1 1 88 88 ALA N N 15 124.196 0.016 . 1 . . . . . 84 Ala N . 19907 1 485 . 1 1 89 89 ALA H H 1 7.531 0.005 . 1 . . . . . 85 Ala H . 19907 1 486 . 1 1 89 89 ALA HA H 1 4.025 0.003 . 1 . . . . . 85 Ala HA . 19907 1 487 . 1 1 89 89 ALA C C 13 175.847 0.000 . 1 . . . . . 85 Ala C . 19907 1 488 . 1 1 89 89 ALA CA C 13 51.385 0.001 . 1 . . . . . 85 Ala CA . 19907 1 489 . 1 1 89 89 ALA CB C 13 18.269 0.020 . 1 . . . . . 85 Ala CB . 19907 1 490 . 1 1 89 89 ALA N N 15 116.733 0.008 . 1 . . . . . 85 Ala N . 19907 1 491 . 1 1 90 90 GLY H H 1 7.887 0.003 . 1 . . . . . 86 Gly H . 19907 1 492 . 1 1 90 90 GLY HA2 H 1 3.839 0.007 . 1 . . . . . 86 Gly HA2 . 19907 1 493 . 1 1 90 90 GLY HA3 H 1 4.147 0.013 . 1 . . . . . 86 Gly HA3 . 19907 1 494 . 1 1 90 90 GLY C C 13 174.720 0.000 . 1 . . . . . 86 Gly C . 19907 1 495 . 1 1 90 90 GLY CA C 13 45.649 0.031 . 1 . . . . . 86 Gly CA . 19907 1 496 . 1 1 90 90 GLY N N 15 106.784 0.032 . 1 . . . . . 86 Gly N . 19907 1 497 . 1 1 91 91 LEU H H 1 8.280 0.003 . 1 . . . . . 87 Leu H . 19907 1 498 . 1 1 91 91 LEU HA H 1 4.662 0.000 . 1 . . . . . 87 Leu HA . 19907 1 499 . 1 1 91 91 LEU C C 13 177.221 0.000 . 1 . . . . . 87 Leu C . 19907 1 500 . 1 1 91 91 LEU CA C 13 52.874 0.049 . 1 . . . . . 87 Leu CA . 19907 1 501 . 1 1 91 91 LEU CB C 13 44.355 0.041 . 1 . . . . . 87 Leu CB . 19907 1 502 . 1 1 91 91 LEU N N 15 118.797 0.010 . 1 . . . . . 87 Leu N . 19907 1 503 . 1 1 92 92 GLU H H 1 8.764 0.003 . 1 . . . . . 88 Glu H . 19907 1 504 . 1 1 92 92 GLU HA H 1 4.435 0.001 . 1 . . . . . 88 Glu HA . 19907 1 505 . 1 1 92 92 GLU C C 13 175.789 0.000 . 1 . . . . . 88 Glu C . 19907 1 506 . 1 1 92 92 GLU CA C 13 55.849 0.028 . 1 . . . . . 88 Glu CA . 19907 1 507 . 1 1 92 92 GLU CB C 13 30.043 0.072 . 1 . . . . . 88 Glu CB . 19907 1 508 . 1 1 92 92 GLU N N 15 117.569 0.015 . 1 . . . . . 88 Glu N . 19907 1 509 . 1 1 93 93 VAL H H 1 6.829 0.014 . 1 . . . . . 89 Val H . 19907 1 510 . 1 1 93 93 VAL HA H 1 4.581 0.002 . 1 . . . . . 89 Val HA . 19907 1 511 . 1 1 93 93 VAL C C 13 173.926 0.000 . 1 . . . . . 89 Val C . 19907 1 512 . 1 1 93 93 VAL CA C 13 58.699 0.046 . 1 . . . . . 89 Val CA . 19907 1 513 . 1 1 93 93 VAL CB C 13 35.183 0.016 . 1 . . . . . 89 Val CB . 19907 1 514 . 1 1 93 93 VAL N N 15 111.140 0.091 . 1 . . . . . 89 Val N . 19907 1 515 . 1 1 94 94 ALA H H 1 7.863 0.012 . 1 . . . . . 90 Ala H . 19907 1 516 . 1 1 94 94 ALA HA H 1 4.150 0.004 . 1 . . . . . 90 Ala HA . 19907 1 517 . 1 1 94 94 ALA C C 13 176.539 0.000 . 1 . . . . . 90 Ala C . 19907 1 518 . 1 1 94 94 ALA CA C 13 51.848 0.064 . 1 . . . . . 90 Ala CA . 19907 1 519 . 1 1 94 94 ALA CB C 13 19.960 0.068 . 1 . . . . . 90 Ala CB . 19907 1 520 . 1 1 94 94 ALA N N 15 118.680 0.085 . 1 . . . . . 90 Ala N . 19907 1 521 . 1 1 95 95 ALA H H 1 7.641 0.007 . 1 . . . . . 91 Ala H . 19907 1 522 . 1 1 95 95 ALA HA H 1 4.768 0.024 . 1 . . . . . 91 Ala HA . 19907 1 523 . 1 1 95 95 ALA C C 13 175.322 0.000 . 1 . . . . . 91 Ala C . 19907 1 524 . 1 1 95 95 ALA CA C 13 50.402 0.031 . 1 . . . . . 91 Ala CA . 19907 1 525 . 1 1 95 95 ALA CB C 13 20.508 0.023 . 1 . . . . . 91 Ala CB . 19907 1 526 . 1 1 95 95 ALA N N 15 118.540 0.069 . 1 . . . . . 91 Ala N . 19907 1 527 . 1 1 96 96 SER H H 1 8.803 0.003 . 1 . . . . . 92 Ser H . 19907 1 528 . 1 1 96 96 SER HA H 1 3.851 0.000 . 1 . . . . . 92 Ser HA . 19907 1 529 . 1 1 96 96 SER C C 13 173.124 0.000 . 1 . . . . . 92 Ser C . 19907 1 530 . 1 1 96 96 SER CA C 13 59.172 0.069 . 1 . . . . . 92 Ser CA . 19907 1 531 . 1 1 96 96 SER CB C 13 63.243 0.054 . 1 . . . . . 92 Ser CB . 19907 1 532 . 1 1 96 96 SER N N 15 115.092 0.012 . 1 . . . . . 92 Ser N . 19907 1 533 . 1 1 97 97 SER H H 1 6.919 0.003 . 1 . . . . . 93 Ser H . 19907 1 534 . 1 1 97 97 SER HA H 1 5.221 0.009 . 1 . . . . . 93 Ser HA . 19907 1 535 . 1 1 97 97 SER C C 13 173.054 0.000 . 1 . . . . . 93 Ser C . 19907 1 536 . 1 1 97 97 SER CA C 13 56.250 0.057 . 1 . . . . . 93 Ser CA . 19907 1 537 . 1 1 97 97 SER CB C 13 64.187 0.076 . 1 . . . . . 93 Ser CB . 19907 1 538 . 1 1 97 97 SER N N 15 107.570 0.017 . 1 . . . . . 93 Ser N . 19907 1 539 . 1 1 98 98 VAL H H 1 9.056 0.003 . 1 . . . . . 94 Val H . 19907 1 540 . 1 1 98 98 VAL HA H 1 4.849 0.004 . 1 . . . . . 94 Val HA . 19907 1 541 . 1 1 98 98 VAL C C 13 173.411 0.000 . 1 . . . . . 94 Val C . 19907 1 542 . 1 1 98 98 VAL CA C 13 60.120 0.035 . 1 . . . . . 94 Val CA . 19907 1 543 . 1 1 98 98 VAL CB C 13 38.229 0.000 . 1 . . . . . 94 Val CB . 19907 1 544 . 1 1 98 98 VAL N N 15 119.227 0.023 . 1 . . . . . 94 Val N . 19907 1 545 . 1 1 99 99 ALA H H 1 8.892 0.011 . 1 . . . . . 95 Ala H . 19907 1 546 . 1 1 99 99 ALA HA H 1 5.475 0.014 . 1 . . . . . 95 Ala HA . 19907 1 547 . 1 1 99 99 ALA C C 13 176.549 0.000 . 1 . . . . . 95 Ala C . 19907 1 548 . 1 1 99 99 ALA CA C 13 49.144 0.078 . 1 . . . . . 95 Ala CA . 19907 1 549 . 1 1 99 99 ALA CB C 13 21.795 0.064 . 1 . . . . . 95 Ala CB . 19907 1 550 . 1 1 99 99 ALA N N 15 123.792 0.025 . 1 . . . . . 95 Ala N . 19907 1 551 . 1 1 100 100 ILE H H 1 8.840 0.004 . 1 . . . . . 96 Ile H . 19907 1 552 . 1 1 100 100 ILE HA H 1 4.000 0.001 . 1 . . . . . 96 Ile HA . 19907 1 553 . 1 1 100 100 ILE C C 13 173.860 0.000 . 1 . . . . . 96 Ile C . 19907 1 554 . 1 1 100 100 ILE CA C 13 63.084 0.060 . 1 . . . . . 96 Ile CA . 19907 1 555 . 1 1 100 100 ILE CB C 13 38.873 0.000 . 1 . . . . . 96 Ile CB . 19907 1 556 . 1 1 100 100 ILE N N 15 122.364 0.023 . 1 . . . . . 96 Ile N . 19907 1 557 . 1 1 101 101 ILE H H 1 8.527 0.009 . 1 . . . . . 97 Ile H . 19907 1 558 . 1 1 101 101 ILE HA H 1 4.452 0.004 . 1 . . . . . 97 Ile HA . 19907 1 559 . 1 1 101 101 ILE C C 13 174.532 0.000 . 1 . . . . . 97 Ile C . 19907 1 560 . 1 1 101 101 ILE CA C 13 60.452 0.032 . 1 . . . . . 97 Ile CA . 19907 1 561 . 1 1 101 101 ILE CB C 13 36.322 0.098 . 1 . . . . . 97 Ile CB . 19907 1 562 . 1 1 101 101 ILE N N 15 129.582 0.103 . 1 . . . . . 97 Ile N . 19907 1 563 . 1 1 102 102 ASN H H 1 7.897 0.003 . 1 . . . . . 98 Asn H . 19907 1 564 . 1 1 102 102 ASN HA H 1 5.082 0.004 . 1 . . . . . 98 Asn HA . 19907 1 565 . 1 1 102 102 ASN C C 13 173.316 0.000 . 1 . . . . . 98 Asn C . 19907 1 566 . 1 1 102 102 ASN CA C 13 53.263 0.047 . 1 . . . . . 98 Asn CA . 19907 1 567 . 1 1 102 102 ASN CB C 13 41.020 0.054 . 1 . . . . . 98 Asn CB . 19907 1 568 . 1 1 102 102 ASN N N 15 114.875 0.019 . 1 . . . . . 98 Asn N . 19907 1 569 . 1 1 103 103 GLU H H 1 11.820 0.006 . 1 . . . . . 99 Glu H . 19907 1 570 . 1 1 103 103 GLU HA H 1 4.370 0.001 . 1 . . . . . 99 Glu HA . 19907 1 571 . 1 1 103 103 GLU C C 13 174.894 0.000 . 1 . . . . . 99 Glu C . 19907 1 572 . 1 1 103 103 GLU CA C 13 55.481 0.044 . 1 . . . . . 99 Glu CA . 19907 1 573 . 1 1 103 103 GLU CB C 13 30.037 0.071 . 1 . . . . . 99 Glu CB . 19907 1 574 . 1 1 103 103 GLU N N 15 130.280 0.017 . 1 . . . . . 99 Glu N . 19907 1 575 . 1 1 104 104 GLY H H 1 9.638 0.003 . 1 . . . . . 100 Gly H . 19907 1 576 . 1 1 104 104 GLY HA2 H 1 4.091 0.000 . 1 . . . . . 100 Gly HA2 . 19907 1 577 . 1 1 104 104 GLY HA3 H 1 3.698 0.003 . 1 . . . . . 100 Gly HA3 . 19907 1 578 . 1 1 104 104 GLY C C 13 173.906 0.000 . 1 . . . . . 100 Gly C . 19907 1 579 . 1 1 104 104 GLY CA C 13 46.333 0.048 . 1 . . . . . 100 Gly CA . 19907 1 580 . 1 1 104 104 GLY N N 15 109.279 0.033 . 1 . . . . . 100 Gly N . 19907 1 581 . 1 1 105 105 ASP H H 1 6.930 0.003 . 1 . . . . . 101 Asp H . 19907 1 582 . 1 1 105 105 ASP HA H 1 4.787 0.002 . 1 . . . . . 101 Asp HA . 19907 1 583 . 1 1 105 105 ASP C C 13 176.334 0.000 . 1 . . . . . 101 Asp C . 19907 1 584 . 1 1 105 105 ASP CA C 13 54.205 0.042 . 1 . . . . . 101 Asp CA . 19907 1 585 . 1 1 105 105 ASP CB C 13 43.583 0.065 . 1 . . . . . 101 Asp CB . 19907 1 586 . 1 1 105 105 ASP N N 15 117.623 0.015 . 1 . . . . . 101 Asp N . 19907 1 587 . 1 1 106 106 ALA H H 1 9.238 0.006 . 1 . . . . . 102 Ala H . 19907 1 588 . 1 1 106 106 ALA HA H 1 4.763 0.000 . 1 . . . . . 102 Ala HA . 19907 1 589 . 1 1 106 106 ALA C C 13 180.134 0.000 . 1 . . . . . 102 Ala C . 19907 1 590 . 1 1 106 106 ALA CA C 13 55.648 0.034 . 1 . . . . . 102 Ala CA . 19907 1 591 . 1 1 106 106 ALA CB C 13 19.090 0.041 . 1 . . . . . 102 Ala CB . 19907 1 592 . 1 1 106 106 ALA N N 15 132.375 0.129 . 1 . . . . . 102 Ala N . 19907 1 593 . 1 1 107 107 GLU H H 1 8.311 0.020 . 1 . . . . . 103 Glu H . 19907 1 594 . 1 1 107 107 GLU HA H 1 4.117 0.006 . 1 . . . . . 103 Glu HA . 19907 1 595 . 1 1 107 107 GLU C C 13 179.117 0.000 . 1 . . . . . 103 Glu C . 19907 1 596 . 1 1 107 107 GLU CA C 13 59.237 0.040 . 1 . . . . . 103 Glu CA . 19907 1 597 . 1 1 107 107 GLU CB C 13 28.619 0.028 . 1 . . . . . 103 Glu CB . 19907 1 598 . 1 1 107 107 GLU N N 15 120.601 0.111 . 1 . . . . . 103 Glu N . 19907 1 599 . 1 1 108 108 GLU H H 1 8.577 0.007 . 1 . . . . . 104 Glu H . 19907 1 600 . 1 1 108 108 GLU HA H 1 3.965 0.001 . 1 . . . . . 104 Glu HA . 19907 1 601 . 1 1 108 108 GLU C C 13 180.149 0.000 . 1 . . . . . 104 Glu C . 19907 1 602 . 1 1 108 108 GLU CA C 13 58.971 0.003 . 1 . . . . . 104 Glu CA . 19907 1 603 . 1 1 108 108 GLU CB C 13 30.253 0.062 . 1 . . . . . 104 Glu CB . 19907 1 604 . 1 1 108 108 GLU N N 15 119.312 0.013 . 1 . . . . . 104 Glu N . 19907 1 605 . 1 1 109 109 LEU H H 1 7.753 0.004 . 1 . . . . . 105 Leu H . 19907 1 606 . 1 1 109 109 LEU HA H 1 4.011 0.000 . 1 . . . . . 105 Leu HA . 19907 1 607 . 1 1 109 109 LEU C C 13 177.409 0.000 . 1 . . . . . 105 Leu C . 19907 1 608 . 1 1 109 109 LEU CA C 13 58.160 0.050 . 1 . . . . . 105 Leu CA . 19907 1 609 . 1 1 109 109 LEU CB C 13 41.246 0.036 . 1 . . . . . 105 Leu CB . 19907 1 610 . 1 1 109 109 LEU N N 15 118.573 0.041 . 1 . . . . . 105 Leu N . 19907 1 611 . 1 1 110 110 LYS H H 1 7.662 0.005 . 1 . . . . . 106 Lys H . 19907 1 612 . 1 1 110 110 LYS HA H 1 3.956 0.017 . 1 . . . . . 106 Lys HA . 19907 1 613 . 1 1 110 110 LYS C C 13 179.354 0.000 . 1 . . . . . 106 Lys C . 19907 1 614 . 1 1 110 110 LYS CA C 13 60.195 0.025 . 1 . . . . . 106 Lys CA . 19907 1 615 . 1 1 110 110 LYS CB C 13 32.439 0.082 . 1 . . . . . 106 Lys CB . 19907 1 616 . 1 1 110 110 LYS N N 15 118.445 0.103 . 1 . . . . . 106 Lys N . 19907 1 617 . 1 1 111 111 VAL H H 1 7.717 0.008 . 1 . . . . . 107 Val H . 19907 1 618 . 1 1 111 111 VAL HA H 1 3.718 0.009 . 1 . . . . . 107 Val HA . 19907 1 619 . 1 1 111 111 VAL C C 13 178.183 0.000 . 1 . . . . . 107 Val C . 19907 1 620 . 1 1 111 111 VAL CA C 13 65.850 0.064 . 1 . . . . . 107 Val CA . 19907 1 621 . 1 1 111 111 VAL CB C 13 32.132 0.000 . 1 . . . . . 107 Val CB . 19907 1 622 . 1 1 111 111 VAL N N 15 118.571 0.116 . 1 . . . . . 107 Val N . 19907 1 623 . 1 1 112 112 LEU H H 1 7.802 0.012 . 1 . . . . . 108 Leu H . 19907 1 624 . 1 1 112 112 LEU HA H 1 4.040 0.000 . 1 . . . . . 108 Leu HA . 19907 1 625 . 1 1 112 112 LEU C C 13 178.341 0.000 . 1 . . . . . 108 Leu C . 19907 1 626 . 1 1 112 112 LEU CA C 13 57.948 0.014 . 1 . . . . . 108 Leu CA . 19907 1 627 . 1 1 112 112 LEU CB C 13 42.290 0.082 . 1 . . . . . 108 Leu CB . 19907 1 628 . 1 1 112 112 LEU N N 15 122.305 0.048 . 1 . . . . . 108 Leu N . 19907 1 629 . 1 1 113 113 ILE H H 1 8.609 0.003 . 1 . . . . . 109 Ile H . 19907 1 630 . 1 1 113 113 ILE HA H 1 3.345 0.000 . 1 . . . . . 109 Ile HA . 19907 1 631 . 1 1 113 113 ILE C C 13 177.716 0.000 . 1 . . . . . 109 Ile C . 19907 1 632 . 1 1 113 113 ILE CA C 13 66.383 0.065 . 1 . . . . . 109 Ile CA . 19907 1 633 . 1 1 113 113 ILE CB C 13 37.926 0.087 . 1 . . . . . 109 Ile CB . 19907 1 634 . 1 1 113 113 ILE N N 15 119.102 0.013 . 1 . . . . . 109 Ile N . 19907 1 635 . 1 1 114 114 GLU H H 1 7.659 0.003 . 1 . . . . . 110 Glu H . 19907 1 636 . 1 1 114 114 GLU HA H 1 4.092 0.000 . 1 . . . . . 110 Glu HA . 19907 1 637 . 1 1 114 114 GLU C C 13 179.428 0.000 . 1 . . . . . 110 Glu C . 19907 1 638 . 1 1 114 114 GLU CA C 13 59.612 0.048 . 1 . . . . . 110 Glu CA . 19907 1 639 . 1 1 114 114 GLU CB C 13 28.907 0.051 . 1 . . . . . 110 Glu CB . 19907 1 640 . 1 1 114 114 GLU N N 15 118.555 0.076 . 1 . . . . . 110 Glu N . 19907 1 641 . 1 1 115 115 LYS H H 1 7.977 0.014 . 1 . . . . . 111 Lys H . 19907 1 642 . 1 1 115 115 LYS HA H 1 4.056 0.000 . 1 . . . . . 111 Lys HA . 19907 1 643 . 1 1 115 115 LYS C C 13 179.596 0.000 . 1 . . . . . 111 Lys C . 19907 1 644 . 1 1 115 115 LYS CA C 13 60.054 0.013 . 1 . . . . . 111 Lys CA . 19907 1 645 . 1 1 115 115 LYS CB C 13 32.758 0.057 . 1 . . . . . 111 Lys CB . 19907 1 646 . 1 1 115 115 LYS N N 15 118.519 0.126 . 1 . . . . . 111 Lys N . 19907 1 647 . 1 1 116 116 VAL H H 1 8.225 0.003 . 1 . . . . . 112 Val H . 19907 1 648 . 1 1 116 116 VAL HA H 1 3.722 0.000 . 1 . . . . . 112 Val HA . 19907 1 649 . 1 1 116 116 VAL C C 13 177.653 0.000 . 1 . . . . . 112 Val C . 19907 1 650 . 1 1 116 116 VAL CA C 13 65.721 0.060 . 1 . . . . . 112 Val CA . 19907 1 651 . 1 1 116 116 VAL CB C 13 31.406 0.000 . 1 . . . . . 112 Val CB . 19907 1 652 . 1 1 116 116 VAL N N 15 117.361 0.020 . 1 . . . . . 112 Val N . 19907 1 653 . 1 1 117 117 ASN H H 1 8.340 0.011 . 1 . . . . . 113 Asn H . 19907 1 654 . 1 1 117 117 ASN HA H 1 4.293 0.002 . 1 . . . . . 113 Asn HA . 19907 1 655 . 1 1 117 117 ASN C C 13 178.592 0.000 . 1 . . . . . 113 Asn C . 19907 1 656 . 1 1 117 117 ASN CA C 13 55.735 0.020 . 1 . . . . . 113 Asn CA . 19907 1 657 . 1 1 117 117 ASN CB C 13 37.498 0.076 . 1 . . . . . 113 Asn CB . 19907 1 658 . 1 1 117 117 ASN N N 15 118.913 0.202 . 1 . . . . . 113 Asn N . 19907 1 659 . 1 1 118 118 VAL H H 1 7.315 0.003 . 1 . . . . . 114 Val H . 19907 1 660 . 1 1 118 118 VAL HA H 1 3.875 0.002 . 1 . . . . . 114 Val HA . 19907 1 661 . 1 1 118 118 VAL C C 13 177.665 0.000 . 1 . . . . . 114 Val C . 19907 1 662 . 1 1 118 118 VAL CA C 13 64.837 0.098 . 1 . . . . . 114 Val CA . 19907 1 663 . 1 1 118 118 VAL CB C 13 31.619 0.093 . 1 . . . . . 114 Val CB . 19907 1 664 . 1 1 118 118 VAL N N 15 116.605 0.010 . 1 . . . . . 114 Val N . 19907 1 665 . 1 1 119 119 LEU H H 1 7.373 0.005 . 1 . . . . . 115 Leu H . 19907 1 666 . 1 1 119 119 LEU HA H 1 4.129 0.000 . 1 . . . . . 115 Leu HA . 19907 1 667 . 1 1 119 119 LEU C C 13 177.329 0.000 . 1 . . . . . 115 Leu C . 19907 1 668 . 1 1 119 119 LEU CA C 13 55.961 0.018 . 1 . . . . . 115 Leu CA . 19907 1 669 . 1 1 119 119 LEU CB C 13 41.855 0.069 . 1 . . . . . 115 Leu CB . 19907 1 670 . 1 1 119 119 LEU N N 15 118.515 0.058 . 1 . . . . . 115 Leu N . 19907 1 671 . 1 1 120 120 LYS H H 1 6.871 0.003 . 1 . . . . . 116 Lys H . 19907 1 672 . 1 1 120 120 LYS HA H 1 3.658 0.000 . 1 . . . . . 116 Lys HA . 19907 1 673 . 1 1 120 120 LYS C C 13 175.356 0.000 . 1 . . . . . 116 Lys C . 19907 1 674 . 1 1 120 120 LYS CA C 13 56.448 0.022 . 1 . . . . . 116 Lys CA . 19907 1 675 . 1 1 120 120 LYS CB C 13 32.188 0.058 . 1 . . . . . 116 Lys CB . 19907 1 676 . 1 1 120 120 LYS N N 15 116.006 0.009 . 1 . . . . . 116 Lys N . 19907 1 677 . 1 1 121 121 GLN H H 1 7.311 0.000 . 1 . . . . . 117 Gln H . 19907 1 678 . 1 1 121 121 GLN HA H 1 4.012 0.000 . 1 . . . . . 117 Gln HA . 19907 1 679 . 1 1 121 121 GLN CA C 13 57.610 0.000 . 1 . . . . . 117 Gln CA . 19907 1 680 . 1 1 121 121 GLN CB C 13 29.960 0.000 . 1 . . . . . 117 Gln CB . 19907 1 681 . 1 1 121 121 GLN N N 15 124.570 0.000 . 1 . . . . . 117 Gln N . 19907 1 stop_ save_