data_6060 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6060 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for a complex of PDZ2 from PTP-BL with the C-terminus of APC (adenomatous polyposis coli) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-01-06 _Entry.Accession_date 2004-01-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Tine Walma . . . 6060 2 Geerten Vuister . W. . 6060 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6060 heteronucl_T1_relaxation 1 6060 heteronucl_T2_relaxation 1 6060 heteronucl_NOEs 1 6060 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 286 6060 '1H chemical shifts' 632 6060 '15N chemical shifts' 92 6060 'heteronuclear NOE values' 81 6060 'T1 relaxation values' 78 6060 'T2 relaxation values' 78 6060 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 . . 2011-08-11 . update BMRB ; updated T1 and T2 units from s to s-1 and added the spectrometer frequency to the heteronuclear NOE save frame ; 6060 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5131 'Second PDZ domain of PTP-BL' 6060 BMRB 6091 'PDZ2 from PTP-BL (complex with NTR)' 6060 BMRB 6092 'PDZ2 from PTP-BL (complex with RIL)' 6060 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6060 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14725761 _Citation.Full_citation . _Citation.Title ; A closed binding pocket and global destabilization modify the binding properties of an alternatively spliced form of the second PDZ domain of PTP-BL ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 11 _Citation.Page_last 20 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Tine Walma . . . 6060 1 2 J. Aelen . . . 6060 1 3 S. Nabuurs . B. . 6060 1 4 M. Oostendorp . . . 6060 1 5 L. 'van den Berk' . . . 6060 1 6 W. Hendriks . . . 6060 1 7 Geerten Vuister . W. . 6060 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PDZ2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PDZ2 _Assembly.Entry_ID 6060 _Assembly.ID 1 _Assembly.Name 'PDZ2 from PTP-BL' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6060 1 stop_ 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 'PDZ2 from PTP-BL' 1 $PDZ2 . . . native . . . . . 6060 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 1GM1 . . . . . . 6060 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'PDZ2 from PTP-BL' system 6060 1 PDZ2 abbreviation 6060 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PDZ2 _Entity.Sf_category entity _Entity.Sf_framecode PDZ2 _Entity.Entry_ID 6060 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Second PDZ domain from PTP-BL' _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 ; MHHHHHHMKPGDTFEVELAK TDGSLGISVTGGVNTSVRHG GIYVKAIIPKGAAESDGRIH KGDRVLAVNGVSLEGATHKQ AVETLRNTGQVVHLLLEKGQ VP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 102 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9752.07 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . GenBank AAC42056 . 'tyrosine phosphatase' . . . . . 92.16 126 98.94 98.94 1.91e-45 . . . . 6060 1 . . GenBank AAC42055 . 'tyrosine phosphatase' . . . . . 92.16 117 98.94 98.94 5.03e-45 . . . . 6060 1 . . PDB 1VJ6 . 'Pdz2 From Ptp-Bl In Complex With The C-Terminal Ligand From The Apc Protein' . . . . . 100.00 102 100.00 100.00 6.35e-51 . . . . 6060 1 . . PDB 1GM1 . 'Second Pdz Domain (Pdz2) Of Ptp-Bl' . . . . . 91.18 94 100.00 100.00 3.18e-45 . . . . 6060 1 . . BMRB 6092 . 'Second PDZ domain from PTP-BL' . . . . . 100.00 102 100.00 100.00 6.35e-51 . . . . 6060 1 . . BMRB 6091 . 'Second PDZ domain from PTP-BL' . . . . . 100.00 102 100.00 100.00 6.35e-51 . . . . 6060 1 . . BMRB 5131 . 'Protein Tyrosine Phosphatase-BAS Like' . . . . . 100.00 102 100.00 100.00 6.35e-51 . . . . 6060 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Second PDZ domain from PTP-BL' common 6060 1 PDZ2 abbreviation 6060 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 MET . 6060 1 2 2 HIS . 6060 1 3 3 HIS . 6060 1 4 4 HIS . 6060 1 5 5 HIS . 6060 1 6 6 HIS . 6060 1 7 7 HIS . 6060 1 8 8 MET . 6060 1 9 9 LYS . 6060 1 10 10 PRO . 6060 1 11 11 GLY . 6060 1 12 12 ASP . 6060 1 13 13 THR . 6060 1 14 14 PHE . 6060 1 15 15 GLU . 6060 1 16 16 VAL . 6060 1 17 17 GLU . 6060 1 18 18 LEU . 6060 1 19 19 ALA . 6060 1 20 20 LYS . 6060 1 21 21 THR . 6060 1 22 22 ASP . 6060 1 23 23 GLY . 6060 1 24 24 SER . 6060 1 25 25 LEU . 6060 1 26 26 GLY . 6060 1 27 27 ILE . 6060 1 28 28 SER . 6060 1 29 29 VAL . 6060 1 30 30 THR . 6060 1 31 31 GLY . 6060 1 32 32 GLY . 6060 1 33 33 VAL . 6060 1 34 34 ASN . 6060 1 35 35 THR . 6060 1 36 36 SER . 6060 1 37 37 VAL . 6060 1 38 38 ARG . 6060 1 39 39 HIS . 6060 1 40 40 GLY . 6060 1 41 41 GLY . 6060 1 42 42 ILE . 6060 1 43 43 TYR . 6060 1 44 44 VAL . 6060 1 45 45 LYS . 6060 1 46 46 ALA . 6060 1 47 47 ILE . 6060 1 48 48 ILE . 6060 1 49 49 PRO . 6060 1 50 50 LYS . 6060 1 51 51 GLY . 6060 1 52 52 ALA . 6060 1 53 53 ALA . 6060 1 54 54 GLU . 6060 1 55 55 SER . 6060 1 56 56 ASP . 6060 1 57 57 GLY . 6060 1 58 58 ARG . 6060 1 59 59 ILE . 6060 1 60 60 HIS . 6060 1 61 61 LYS . 6060 1 62 62 GLY . 6060 1 63 63 ASP . 6060 1 64 64 ARG . 6060 1 65 65 VAL . 6060 1 66 66 LEU . 6060 1 67 67 ALA . 6060 1 68 68 VAL . 6060 1 69 69 ASN . 6060 1 70 70 GLY . 6060 1 71 71 VAL . 6060 1 72 72 SER . 6060 1 73 73 LEU . 6060 1 74 74 GLU . 6060 1 75 75 GLY . 6060 1 76 76 ALA . 6060 1 77 77 THR . 6060 1 78 78 HIS . 6060 1 79 79 LYS . 6060 1 80 80 GLN . 6060 1 81 81 ALA . 6060 1 82 82 VAL . 6060 1 83 83 GLU . 6060 1 84 84 THR . 6060 1 85 85 LEU . 6060 1 86 86 ARG . 6060 1 87 87 ASN . 6060 1 88 88 THR . 6060 1 89 89 GLY . 6060 1 90 90 GLN . 6060 1 91 91 VAL . 6060 1 92 92 VAL . 6060 1 93 93 HIS . 6060 1 94 94 LEU . 6060 1 95 95 LEU . 6060 1 96 96 LEU . 6060 1 97 97 GLU . 6060 1 98 98 LYS . 6060 1 99 99 GLY . 6060 1 100 100 GLN . 6060 1 101 101 VAL . 6060 1 102 102 PRO . 6060 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6060 1 . HIS 2 2 6060 1 . HIS 3 3 6060 1 . HIS 4 4 6060 1 . HIS 5 5 6060 1 . HIS 6 6 6060 1 . HIS 7 7 6060 1 . MET 8 8 6060 1 . LYS 9 9 6060 1 . PRO 10 10 6060 1 . GLY 11 11 6060 1 . ASP 12 12 6060 1 . THR 13 13 6060 1 . PHE 14 14 6060 1 . GLU 15 15 6060 1 . VAL 16 16 6060 1 . GLU 17 17 6060 1 . LEU 18 18 6060 1 . ALA 19 19 6060 1 . LYS 20 20 6060 1 . THR 21 21 6060 1 . ASP 22 22 6060 1 . GLY 23 23 6060 1 . SER 24 24 6060 1 . LEU 25 25 6060 1 . GLY 26 26 6060 1 . ILE 27 27 6060 1 . SER 28 28 6060 1 . VAL 29 29 6060 1 . THR 30 30 6060 1 . GLY 31 31 6060 1 . GLY 32 32 6060 1 . VAL 33 33 6060 1 . ASN 34 34 6060 1 . THR 35 35 6060 1 . SER 36 36 6060 1 . VAL 37 37 6060 1 . ARG 38 38 6060 1 . HIS 39 39 6060 1 . GLY 40 40 6060 1 . GLY 41 41 6060 1 . ILE 42 42 6060 1 . TYR 43 43 6060 1 . VAL 44 44 6060 1 . LYS 45 45 6060 1 . ALA 46 46 6060 1 . ILE 47 47 6060 1 . ILE 48 48 6060 1 . PRO 49 49 6060 1 . LYS 50 50 6060 1 . GLY 51 51 6060 1 . ALA 52 52 6060 1 . ALA 53 53 6060 1 . GLU 54 54 6060 1 . SER 55 55 6060 1 . ASP 56 56 6060 1 . GLY 57 57 6060 1 . ARG 58 58 6060 1 . ILE 59 59 6060 1 . HIS 60 60 6060 1 . LYS 61 61 6060 1 . GLY 62 62 6060 1 . ASP 63 63 6060 1 . ARG 64 64 6060 1 . VAL 65 65 6060 1 . LEU 66 66 6060 1 . ALA 67 67 6060 1 . VAL 68 68 6060 1 . ASN 69 69 6060 1 . GLY 70 70 6060 1 . VAL 71 71 6060 1 . SER 72 72 6060 1 . LEU 73 73 6060 1 . GLU 74 74 6060 1 . GLY 75 75 6060 1 . ALA 76 76 6060 1 . THR 77 77 6060 1 . HIS 78 78 6060 1 . LYS 79 79 6060 1 . GLN 80 80 6060 1 . ALA 81 81 6060 1 . VAL 82 82 6060 1 . GLU 83 83 6060 1 . THR 84 84 6060 1 . LEU 85 85 6060 1 . ARG 86 86 6060 1 . ASN 87 87 6060 1 . THR 88 88 6060 1 . GLY 89 89 6060 1 . GLN 90 90 6060 1 . VAL 91 91 6060 1 . VAL 92 92 6060 1 . HIS 93 93 6060 1 . LEU 94 94 6060 1 . LEU 95 95 6060 1 . LEU 96 96 6060 1 . GLU 97 97 6060 1 . LYS 98 98 6060 1 . GLY 99 99 6060 1 . GLN 100 100 6060 1 . VAL 101 101 6060 1 . PRO 102 102 6060 1 stop_ save_ save_APC _Entity.Sf_category entity _Entity.Sf_framecode APC _Entity.Entry_ID 6060 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'C-terminus from APC' _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 KRHSGSYLVTSV _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1333.51 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2005-06-09 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'C-terminus from APC' common 6060 2 APC abbreviation 6060 2 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 1 201 LYS . 6060 2 2 202 ARG . 6060 2 3 203 HIS . 6060 2 4 204 SER . 6060 2 5 205 GLY . 6060 2 6 206 SER . 6060 2 7 207 TYR . 6060 2 8 208 LEU . 6060 2 9 209 VAL . 6060 2 10 210 THR . 6060 2 11 211 SER . 6060 2 12 212 VAL . 6060 2 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 . LYS 1 1 6060 2 . ARG 2 2 6060 2 . HIS 3 3 6060 2 . SER 4 4 6060 2 . GLY 5 5 6060 2 . SER 6 6 6060 2 . TYR 7 7 6060 2 . LEU 8 8 6060 2 . VAL 9 9 6060 2 . THR 10 10 6060 2 . SER 11 11 6060 2 . VAL 12 12 6060 2 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 6060 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PDZ2 . 10090 organism . 'Mus musculus' mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . 'protein tyrosine phosphatase,non-receptor type 13' . . . . 6060 1 2 2 $APC . 10090 organism . 'Mus musculus' mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 6060 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 6060 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PDZ2 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL 21' DE3 . . . . . . . . . . . plasmid . . pET28a . . . . . . 6060 1 2 2 $APC . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6060 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 6060 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Second PDZ domain from PTP-BL' '[U-2H; U-13C; U-15N]' . . 1 $PDZ2 . . 1.0 . . mM . . . . 6060 1 2 'C-terminus from APC' [U-2H] . . 2 $APC . . 3 . . mM . . . . 6060 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6060 _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 pH 6.8 0.2 pH 6060 1 temperature 298 1 K 6060 1 'ionic strength' 0.1 . M 6060 1 pressure 1 . atm 6060 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6060 _Software.ID 1 _Software.Name NMRPipe _Software.Version 1.8 _Software.Details 'Delaglio 1995, J Biomol NMR 6 277-293.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral processing' 6060 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6060 _Software.ID 2 _Software.Name XEASY _Software.Version 1.2 _Software.Details 'Bartels et al,1995, J Biomol NMR 5, 1-10.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak integration' 6060 2 assignment 6060 2 stop_ save_ save_XPLOR _Software.Sf_category software _Software.Sf_framecode XPLOR _Software.Entry_ID 6060 _Software.ID 3 _Software.Name XPLOR _Software.Version 3.851 _Software.Details 'Brunger, AT. (1996) Yale University' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'simulated annealing' 6060 3 'restrained MD refinement in water' 6060 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 6060 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 6060 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6060 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 6060 1 2 spectrometer_2 Varian INOVA . 800 . . . 6060 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 6060 _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 '3D HNCA' . . . . . . . . . . . 1 $sample_one . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6060 1 2 '3D HAHB(CO)NH' . . . . . . . . . . . 1 $sample_one . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6060 1 3 '3D CCH' . . . . . . . . . . . 1 $sample_one . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6060 1 4 '3D 13C NOESY HSQC (aliphatic)' . . . . . . . . . . . 1 $sample_one . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6060 1 5 '3D 15N NOESY HSQC' . . . . . . . . . . . 1 $sample_one . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6060 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6060 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 6060 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6060 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6060 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6060 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_one . 6060 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 9 9 LYS CA C 13 53.876 0.05 . 1 . . . . . . . . 6060 1 2 . 1 1 9 9 LYS CB C 13 31.541 0.05 . 1 . . . . . . . . 6060 1 3 . 1 1 9 9 LYS CD C 13 28.822 0.05 . 1 . . . . . . . . 6060 1 4 . 1 1 9 9 LYS CE C 13 41.835 0.05 . 1 . . . . . . . . 6060 1 5 . 1 1 9 9 LYS CG C 13 24.549 0.05 . 1 . . . . . . . . 6060 1 6 . 1 1 9 9 LYS HA H 1 4.543 0.05 . 1 . . . . . . . . 6060 1 7 . 1 1 9 9 LYS HB2 H 1 1.766 0.05 . 2 . . . . . . . . 6060 1 8 . 1 1 9 9 LYS HB3 H 1 1.707 0.05 . 2 . . . . . . . . 6060 1 9 . 1 1 9 9 LYS HD2 H 1 1.706 0.05 . 1 . . . . . . . . 6060 1 10 . 1 1 9 9 LYS HD3 H 1 1.706 0.05 . 1 . . . . . . . . 6060 1 11 . 1 1 9 9 LYS HE2 H 1 3.022 0.05 . 1 . . . . . . . . 6060 1 12 . 1 1 9 9 LYS HE3 H 1 3.022 0.05 . 1 . . . . . . . . 6060 1 13 . 1 1 9 9 LYS HG2 H 1 1.497 0.05 . 1 . . . . . . . . 6060 1 14 . 1 1 9 9 LYS HG3 H 1 1.497 0.05 . 1 . . . . . . . . 6060 1 15 . 1 1 9 9 LYS H H 1 7.921 0.05 . 1 . . . . . . . . 6060 1 16 . 1 1 9 9 LYS N N 15 119.592 0.05 . 1 . . . . . . . . 6060 1 17 . 1 1 10 10 PRO CA C 13 64.526 0.05 . 1 . . . . . . . . 6060 1 18 . 1 1 10 10 PRO CB C 13 31.795 0.05 . 1 . . . . . . . . 6060 1 19 . 1 1 10 10 PRO CD C 13 50.213 0.05 . 1 . . . . . . . . 6060 1 20 . 1 1 10 10 PRO CG C 13 28.092 0.05 . 1 . . . . . . . . 6060 1 21 . 1 1 10 10 PRO HA H 1 3.996 0.05 . 1 . . . . . . . . 6060 1 22 . 1 1 10 10 PRO HB2 H 1 2.182 0.05 . 2 . . . . . . . . 6060 1 23 . 1 1 10 10 PRO HB3 H 1 1.857 0.05 . 2 . . . . . . . . 6060 1 24 . 1 1 10 10 PRO HD2 H 1 3.810 0.05 . 2 . . . . . . . . 6060 1 25 . 1 1 10 10 PRO HD3 H 1 3.567 0.05 . 2 . . . . . . . . 6060 1 26 . 1 1 10 10 PRO HG2 H 1 2.173 0.05 . 2 . . . . . . . . 6060 1 27 . 1 1 10 10 PRO HG3 H 1 1.992 0.05 . 2 . . . . . . . . 6060 1 28 . 1 1 11 11 GLY CA C 13 45.236 0.05 . 1 . . . . . . . . 6060 1 29 . 1 1 11 11 GLY HA2 H 1 4.380 0.05 . 2 . . . . . . . . 6060 1 30 . 1 1 11 11 GLY HA3 H 1 3.789 0.05 . 2 . . . . . . . . 6060 1 31 . 1 1 11 11 GLY H H 1 8.880 0.05 . 1 . . . . . . . . 6060 1 32 . 1 1 11 11 GLY N N 15 113.024 0.05 . 1 . . . . . . . . 6060 1 33 . 1 1 12 12 ASP CA C 13 54.742 0.05 . 1 . . . . . . . . 6060 1 34 . 1 1 12 12 ASP CB C 13 41.672 0.05 . 1 . . . . . . . . 6060 1 35 . 1 1 12 12 ASP HA H 1 4.840 0.05 . 1 . . . . . . . . 6060 1 36 . 1 1 12 12 ASP HB2 H 1 3.029 0.05 . 2 . . . . . . . . 6060 1 37 . 1 1 12 12 ASP HB3 H 1 2.843 0.05 . 2 . . . . . . . . 6060 1 38 . 1 1 12 12 ASP H H 1 8.503 0.05 . 1 . . . . . . . . 6060 1 39 . 1 1 12 12 ASP N N 15 121.877 0.05 . 1 . . . . . . . . 6060 1 40 . 1 1 13 13 THR CA C 13 60.406 0.05 . 1 . . . . . . . . 6060 1 41 . 1 1 13 13 THR CB C 13 70.971 0.05 . 1 . . . . . . . . 6060 1 42 . 1 1 13 13 THR CG2 C 13 21.960 0.05 . 1 . . . . . . . . 6060 1 43 . 1 1 13 13 THR HA H 1 5.700 0.05 . 1 . . . . . . . . 6060 1 44 . 1 1 13 13 THR HB H 1 4.157 0.05 . 1 . . . . . . . . 6060 1 45 . 1 1 13 13 THR HG21 H 1 1.151 0.05 . 1 . . . . . . . . 6060 1 46 . 1 1 13 13 THR HG22 H 1 1.151 0.05 . 1 . . . . . . . . 6060 1 47 . 1 1 13 13 THR HG23 H 1 1.151 0.05 . 1 . . . . . . . . 6060 1 48 . 1 1 13 13 THR H H 1 8.373 0.05 . 1 . . . . . . . . 6060 1 49 . 1 1 13 13 THR N N 15 112.301 0.05 . 1 . . . . . . . . 6060 1 50 . 1 1 14 14 PHE CA C 13 56.130 0.05 . 1 . . . . . . . . 6060 1 51 . 1 1 14 14 PHE CB C 13 40.561 0.05 . 1 . . . . . . . . 6060 1 52 . 1 1 14 14 PHE HA H 1 4.993 0.05 . 1 . . . . . . . . 6060 1 53 . 1 1 14 14 PHE HB2 H 1 3.185 0.05 . 2 . . . . . . . . 6060 1 54 . 1 1 14 14 PHE HB3 H 1 3.033 0.05 . 2 . . . . . . . . 6060 1 55 . 1 1 14 14 PHE HD1 H 1 6.957 0.05 . 1 . . . . . . . . 6060 1 56 . 1 1 14 14 PHE HD2 H 1 6.957 0.05 . 1 . . . . . . . . 6060 1 57 . 1 1 14 14 PHE HE1 H 1 6.842 0.05 . 1 . . . . . . . . 6060 1 58 . 1 1 14 14 PHE HE2 H 1 6.842 0.05 . 1 . . . . . . . . 6060 1 59 . 1 1 14 14 PHE H H 1 9.308 0.05 . 1 . . . . . . . . 6060 1 60 . 1 1 14 14 PHE N N 15 119.626 0.05 . 1 . . . . . . . . 6060 1 61 . 1 1 15 15 GLU CA C 13 54.179 0.05 . 1 . . . . . . . . 6060 1 62 . 1 1 15 15 GLU CB C 13 33.317 0.05 . 1 . . . . . . . . 6060 1 63 . 1 1 15 15 GLU CG C 13 37.331 0.05 . 1 . . . . . . . . 6060 1 64 . 1 1 15 15 GLU HA H 1 5.284 0.05 . 1 . . . . . . . . 6060 1 65 . 1 1 15 15 GLU HB2 H 1 1.879 0.05 . 1 . . . . . . . . 6060 1 66 . 1 1 15 15 GLU HB3 H 1 1.879 0.05 . 1 . . . . . . . . 6060 1 67 . 1 1 15 15 GLU HG2 H 1 2.207 0.05 . 2 . . . . . . . . 6060 1 68 . 1 1 15 15 GLU HG3 H 1 2.145 0.05 . 2 . . . . . . . . 6060 1 69 . 1 1 15 15 GLU H H 1 8.605 0.05 . 1 . . . . . . . . 6060 1 70 . 1 1 15 15 GLU N N 15 119.592 0.05 . 1 . . . . . . . . 6060 1 71 . 1 1 16 16 VAL CA C 13 60.995 0.05 . 1 . . . . . . . . 6060 1 72 . 1 1 16 16 VAL CB C 13 36.842 0.05 . 1 . . . . . . . . 6060 1 73 . 1 1 16 16 VAL CG1 C 13 22.634 0.05 . 1 . . . . . . . . 6060 1 74 . 1 1 16 16 VAL CG2 C 13 21.683 0.05 . 1 . . . . . . . . 6060 1 75 . 1 1 16 16 VAL HA H 1 4.153 0.05 . 1 . . . . . . . . 6060 1 76 . 1 1 16 16 VAL HB H 1 1.694 0.05 . 1 . . . . . . . . 6060 1 77 . 1 1 16 16 VAL HG11 H 1 0.797 0.05 . 1 . . . . . . . . 6060 1 78 . 1 1 16 16 VAL HG12 H 1 0.797 0.05 . 1 . . . . . . . . 6060 1 79 . 1 1 16 16 VAL HG13 H 1 0.797 0.05 . 1 . . . . . . . . 6060 1 80 . 1 1 16 16 VAL HG21 H 1 0.852 0.05 . 1 . . . . . . . . 6060 1 81 . 1 1 16 16 VAL HG22 H 1 0.852 0.05 . 1 . . . . . . . . 6060 1 82 . 1 1 16 16 VAL HG23 H 1 0.852 0.05 . 1 . . . . . . . . 6060 1 83 . 1 1 16 16 VAL H H 1 8.607 0.05 . 1 . . . . . . . . 6060 1 84 . 1 1 16 16 VAL N N 15 119.592 0.05 . 1 . . . . . . . . 6060 1 85 . 1 1 17 17 GLU CA C 13 54.789 0.05 . 1 . . . . . . . . 6060 1 86 . 1 1 17 17 GLU CB C 13 30.763 0.05 . 1 . . . . . . . . 6060 1 87 . 1 1 17 17 GLU CG C 13 37.013 0.05 . 1 . . . . . . . . 6060 1 88 . 1 1 17 17 GLU HA H 1 5.016 0.05 . 1 . . . . . . . . 6060 1 89 . 1 1 17 17 GLU HB2 H 1 1.822 0.05 . 1 . . . . . . . . 6060 1 90 . 1 1 17 17 GLU HB3 H 1 1.822 0.05 . 1 . . . . . . . . 6060 1 91 . 1 1 17 17 GLU HG2 H 1 1.851 0.05 . 1 . . . . . . . . 6060 1 92 . 1 1 17 17 GLU HG3 H 1 1.851 0.05 . 1 . . . . . . . . 6060 1 93 . 1 1 17 17 GLU H H 1 7.756 0.05 . 1 . . . . . . . . 6060 1 94 . 1 1 17 17 GLU N N 15 126.180 0.05 . 1 . . . . . . . . 6060 1 95 . 1 1 18 18 LEU CA C 13 53.231 0.05 . 1 . . . . . . . . 6060 1 96 . 1 1 18 18 LEU CB C 13 45.846 0.05 . 1 . . . . . . . . 6060 1 97 . 1 1 18 18 LEU CD1 C 13 25.195 0.05 . 1 . . . . . . . . 6060 1 98 . 1 1 18 18 LEU CG C 13 26.708 0.05 . 1 . . . . . . . . 6060 1 99 . 1 1 18 18 LEU HA H 1 4.663 0.05 . 1 . . . . . . . . 6060 1 100 . 1 1 18 18 LEU HB2 H 1 1.382 0.05 . 2 . . . . . . . . 6060 1 101 . 1 1 18 18 LEU HB3 H 1 1.284 0.05 . 2 . . . . . . . . 6060 1 102 . 1 1 18 18 LEU HD11 H 1 0.762 0.05 . 1 . . . . . . . . 6060 1 103 . 1 1 18 18 LEU HD12 H 1 0.762 0.05 . 1 . . . . . . . . 6060 1 104 . 1 1 18 18 LEU HD13 H 1 0.762 0.05 . 1 . . . . . . . . 6060 1 105 . 1 1 18 18 LEU HD21 H 1 0.762 0.05 . 1 . . . . . . . . 6060 1 106 . 1 1 18 18 LEU HD22 H 1 0.762 0.05 . 1 . . . . . . . . 6060 1 107 . 1 1 18 18 LEU HD23 H 1 0.762 0.05 . 1 . . . . . . . . 6060 1 108 . 1 1 18 18 LEU HG H 1 1.383 0.05 . 1 . . . . . . . . 6060 1 109 . 1 1 18 18 LEU H H 1 8.853 0.05 . 1 . . . . . . . . 6060 1 110 . 1 1 18 18 LEU N N 15 126.180 0.05 . 1 . . . . . . . . 6060 1 111 . 1 1 19 19 ALA CA C 13 49.930 0.05 . 1 . . . . . . . . 6060 1 112 . 1 1 19 19 ALA CB C 13 19.190 0.05 . 1 . . . . . . . . 6060 1 113 . 1 1 19 19 ALA HA H 1 5.117 0.05 . 1 . . . . . . . . 6060 1 114 . 1 1 19 19 ALA HB1 H 1 1.320 0.05 . 1 . . . . . . . . 6060 1 115 . 1 1 19 19 ALA HB2 H 1 1.320 0.05 . 1 . . . . . . . . 6060 1 116 . 1 1 19 19 ALA HB3 H 1 1.320 0.05 . 1 . . . . . . . . 6060 1 117 . 1 1 19 19 ALA H H 1 8.528 0.05 . 1 . . . . . . . . 6060 1 118 . 1 1 19 19 ALA N N 15 126.446 0.05 . 1 . . . . . . . . 6060 1 119 . 1 1 20 20 LYS CA C 13 57.855 0.05 . 1 . . . . . . . . 6060 1 120 . 1 1 20 20 LYS CB C 13 34.441 0.05 . 1 . . . . . . . . 6060 1 121 . 1 1 20 20 LYS CD C 13 30.084 0.05 . 1 . . . . . . . . 6060 1 122 . 1 1 20 20 LYS CE C 13 42.405 0.05 . 1 . . . . . . . . 6060 1 123 . 1 1 20 20 LYS CG C 13 27.105 0.05 . 1 . . . . . . . . 6060 1 124 . 1 1 20 20 LYS HA H 1 3.900 0.05 . 1 . . . . . . . . 6060 1 125 . 1 1 20 20 LYS HB2 H 1 1.697 0.05 . 2 . . . . . . . . 6060 1 126 . 1 1 20 20 LYS HB3 H 1 1.427 0.05 . 2 . . . . . . . . 6060 1 127 . 1 1 20 20 LYS HD2 H 1 1.470 0.05 . 2 . . . . . . . . 6060 1 128 . 1 1 20 20 LYS HD3 H 1 1.266 0.05 . 2 . . . . . . . . 6060 1 129 . 1 1 20 20 LYS HE2 H 1 2.849 0.05 . 2 . . . . . . . . 6060 1 130 . 1 1 20 20 LYS HE3 H 1 2.745 0.05 . 2 . . . . . . . . 6060 1 131 . 1 1 20 20 LYS HG2 H 1 1.425 0.05 . 2 . . . . . . . . 6060 1 132 . 1 1 20 20 LYS HG3 H 1 0.815 0.05 . 2 . . . . . . . . 6060 1 133 . 1 1 20 20 LYS H H 1 8.565 0.05 . 1 . . . . . . . . 6060 1 134 . 1 1 20 20 LYS N N 15 120.735 0.05 . 1 . . . . . . . . 6060 1 135 . 1 1 21 21 THR CA C 13 61.257 0.05 . 1 . . . . . . . . 6060 1 136 . 1 1 21 21 THR CB C 13 70.512 0.05 . 1 . . . . . . . . 6060 1 137 . 1 1 21 21 THR CG2 C 13 22.056 0.05 . 1 . . . . . . . . 6060 1 138 . 1 1 21 21 THR HA H 1 4.524 0.05 . 1 . . . . . . . . 6060 1 139 . 1 1 21 21 THR HB H 1 4.183 0.05 . 1 . . . . . . . . 6060 1 140 . 1 1 21 21 THR HG21 H 1 1.212 0.05 . 1 . . . . . . . . 6060 1 141 . 1 1 21 21 THR HG22 H 1 1.212 0.05 . 1 . . . . . . . . 6060 1 142 . 1 1 21 21 THR HG23 H 1 1.212 0.05 . 1 . . . . . . . . 6060 1 143 . 1 1 21 21 THR H H 1 8.175 0.05 . 1 . . . . . . . . 6060 1 144 . 1 1 21 21 THR N N 15 114.167 0.05 . 1 . . . . . . . . 6060 1 145 . 1 1 22 22 ASP CA C 13 55.336 0.05 . 1 . . . . . . . . 6060 1 146 . 1 1 22 22 ASP CB C 13 40.004 0.05 . 1 . . . . . . . . 6060 1 147 . 1 1 22 22 ASP HA H 1 4.347 0.05 . 1 . . . . . . . . 6060 1 148 . 1 1 22 22 ASP HB2 H 1 2.923 0.05 . 2 . . . . . . . . 6060 1 149 . 1 1 22 22 ASP HB3 H 1 2.665 0.05 . 2 . . . . . . . . 6060 1 150 . 1 1 22 22 ASP H H 1 9.364 0.05 . 1 . . . . . . . . 6060 1 151 . 1 1 22 22 ASP N N 15 125.875 0.05 . 1 . . . . . . . . 6060 1 152 . 1 1 23 23 GLY CA C 13 45.867 0.05 . 1 . . . . . . . . 6060 1 153 . 1 1 23 23 GLY HA2 H 1 4.194 0.05 . 2 . . . . . . . . 6060 1 154 . 1 1 23 23 GLY HA3 H 1 3.644 0.05 . 2 . . . . . . . . 6060 1 155 . 1 1 23 23 GLY H H 1 8.697 0.05 . 1 . . . . . . . . 6060 1 156 . 1 1 24 24 SER CA C 13 57.431 0.05 . 1 . . . . . . . . 6060 1 157 . 1 1 24 24 SER CB C 13 66.132 0.05 . 1 . . . . . . . . 6060 1 158 . 1 1 24 24 SER HA H 1 5.015 0.05 . 1 . . . . . . . . 6060 1 159 . 1 1 24 24 SER HB2 H 1 3.927 0.05 . 2 . . . . . . . . 6060 1 160 . 1 1 24 24 SER HB3 H 1 3.873 0.05 . 2 . . . . . . . . 6060 1 161 . 1 1 24 24 SER H H 1 8.082 0.05 . 1 . . . . . . . . 6060 1 162 . 1 1 24 24 SER N N 15 115.386 0.05 . 1 . . . . . . . . 6060 1 163 . 1 1 25 25 LEU CA C 13 56.555 0.05 . 1 . . . . . . . . 6060 1 164 . 1 1 25 25 LEU CB C 13 42.965 0.05 . 1 . . . . . . . . 6060 1 165 . 1 1 25 25 LEU CD1 C 13 25.924 0.05 . 1 . . . . . . . . 6060 1 166 . 1 1 25 25 LEU CD2 C 13 23.934 0.05 . 1 . . . . . . . . 6060 1 167 . 1 1 25 25 LEU CG C 13 27.159 0.05 . 1 . . . . . . . . 6060 1 168 . 1 1 25 25 LEU HA H 1 4.239 0.05 . 1 . . . . . . . . 6060 1 169 . 1 1 25 25 LEU HB2 H 1 1.818 0.05 . 2 . . . . . . . . 6060 1 170 . 1 1 25 25 LEU HB3 H 1 1.269 0.05 . 2 . . . . . . . . 6060 1 171 . 1 1 25 25 LEU HD11 H 1 0.822 0.05 . 1 . . . . . . . . 6060 1 172 . 1 1 25 25 LEU HD12 H 1 0.822 0.05 . 1 . . . . . . . . 6060 1 173 . 1 1 25 25 LEU HD13 H 1 0.822 0.05 . 1 . . . . . . . . 6060 1 174 . 1 1 25 25 LEU HD21 H 1 0.709 0.05 . 2 . . . . . . . . 6060 1 175 . 1 1 25 25 LEU HD22 H 1 0.709 0.05 . 2 . . . . . . . . 6060 1 176 . 1 1 25 25 LEU HD23 H 1 0.709 0.05 . 2 . . . . . . . . 6060 1 177 . 1 1 25 25 LEU HG H 1 1.708 0.05 . 1 . . . . . . . . 6060 1 178 . 1 1 26 26 GLY CA C 13 46.422 0.05 . 1 . . . . . . . . 6060 1 179 . 1 1 26 26 GLY HA2 H 1 4.300 0.05 . 2 . . . . . . . . 6060 1 180 . 1 1 26 26 GLY HA3 H 1 3.921 0.05 . 2 . . . . . . . . 6060 1 181 . 1 1 26 26 GLY H H 1 9.435 0.05 . 1 . . . . . . . . 6060 1 182 . 1 1 26 26 GLY N N 15 107.290 0.05 . 1 . . . . . . . . 6060 1 183 . 1 1 27 27 ILE CA C 13 59.579 0.05 . 1 . . . . . . . . 6060 1 184 . 1 1 27 27 ILE CB C 13 42.426 0.05 . 1 . . . . . . . . 6060 1 185 . 1 1 27 27 ILE CD1 C 13 12.506 0.05 . 1 . . . . . . . . 6060 1 186 . 1 1 27 27 ILE CG1 C 13 26.001 0.05 . 1 . . . . . . . . 6060 1 187 . 1 1 27 27 ILE CG2 C 13 19.009 0.05 . 1 . . . . . . . . 6060 1 188 . 1 1 27 27 ILE HA H 1 4.981 0.05 . 1 . . . . . . . . 6060 1 189 . 1 1 27 27 ILE HB H 1 1.627 0.05 . 1 . . . . . . . . 6060 1 190 . 1 1 27 27 ILE HD11 H 1 0.480 0.05 . 1 . . . . . . . . 6060 1 191 . 1 1 27 27 ILE HD12 H 1 0.480 0.05 . 1 . . . . . . . . 6060 1 192 . 1 1 27 27 ILE HD13 H 1 0.480 0.05 . 1 . . . . . . . . 6060 1 193 . 1 1 27 27 ILE HG12 H 1 1.383 0.05 . 2 . . . . . . . . 6060 1 194 . 1 1 27 27 ILE HG13 H 1 0.633 0.05 . 2 . . . . . . . . 6060 1 195 . 1 1 27 27 ILE HG21 H 1 0.730 0.05 . 1 . . . . . . . . 6060 1 196 . 1 1 27 27 ILE HG22 H 1 0.730 0.05 . 1 . . . . . . . . 6060 1 197 . 1 1 27 27 ILE HG23 H 1 0.730 0.05 . 1 . . . . . . . . 6060 1 198 . 1 1 27 27 ILE H H 1 7.821 0.05 . 1 . . . . . . . . 6060 1 199 . 1 1 27 27 ILE N N 15 116.157 0.05 . 1 . . . . . . . . 6060 1 200 . 1 1 28 28 SER CA C 13 56.310 0.05 . 1 . . . . . . . . 6060 1 201 . 1 1 28 28 SER CB C 13 64.107 0.05 . 1 . . . . . . . . 6060 1 202 . 1 1 28 28 SER HA H 1 5.519 0.05 . 1 . . . . . . . . 6060 1 203 . 1 1 28 28 SER HB2 H 1 3.704 0.05 . 2 . . . . . . . . 6060 1 204 . 1 1 28 28 SER HB3 H 1 3.593 0.05 . 2 . . . . . . . . 6060 1 205 . 1 1 28 28 SER H H 1 8.802 0.05 . 1 . . . . . . . . 6060 1 206 . 1 1 28 28 SER N N 15 118.470 0.05 . 1 . . . . . . . . 6060 1 207 . 1 1 29 29 VAL CA C 13 58.643 0.05 . 1 . . . . . . . . 6060 1 208 . 1 1 29 29 VAL CB C 13 35.197 0.05 . 1 . . . . . . . . 6060 1 209 . 1 1 29 29 VAL CG1 C 13 21.619 0.05 . 1 . . . . . . . . 6060 1 210 . 1 1 29 29 VAL CG2 C 13 17.148 0.05 . 1 . . . . . . . . 6060 1 211 . 1 1 29 29 VAL HA H 1 5.541 0.05 . 1 . . . . . . . . 6060 1 212 . 1 1 29 29 VAL HB H 1 2.033 0.05 . 1 . . . . . . . . 6060 1 213 . 1 1 29 29 VAL HG11 H 1 0.622 0.05 . 1 . . . . . . . . 6060 1 214 . 1 1 29 29 VAL HG12 H 1 0.622 0.05 . 1 . . . . . . . . 6060 1 215 . 1 1 29 29 VAL HG13 H 1 0.622 0.05 . 1 . . . . . . . . 6060 1 216 . 1 1 29 29 VAL HG21 H 1 0.663 0.05 . 1 . . . . . . . . 6060 1 217 . 1 1 29 29 VAL HG22 H 1 0.663 0.05 . 1 . . . . . . . . 6060 1 218 . 1 1 29 29 VAL HG23 H 1 0.663 0.05 . 1 . . . . . . . . 6060 1 219 . 1 1 29 29 VAL H H 1 9.353 0.05 . 1 . . . . . . . . 6060 1 220 . 1 1 29 29 VAL N N 15 118.084 0.05 . 1 . . . . . . . . 6060 1 221 . 1 1 30 30 THR CA C 13 58.737 0.05 . 1 . . . . . . . . 6060 1 222 . 1 1 30 30 THR CB C 13 72.150 0.05 . 1 . . . . . . . . 6060 1 223 . 1 1 30 30 THR CG2 C 13 19.319 0.05 . 1 . . . . . . . . 6060 1 224 . 1 1 30 30 THR HA H 1 5.474 0.05 . 1 . . . . . . . . 6060 1 225 . 1 1 30 30 THR HB H 1 3.981 0.05 . 1 . . . . . . . . 6060 1 226 . 1 1 30 30 THR HG21 H 1 1.197 0.05 . 1 . . . . . . . . 6060 1 227 . 1 1 30 30 THR HG22 H 1 1.197 0.05 . 1 . . . . . . . . 6060 1 228 . 1 1 30 30 THR HG23 H 1 1.197 0.05 . 1 . . . . . . . . 6060 1 229 . 1 1 30 30 THR H H 1 9.287 0.05 . 1 . . . . . . . . 6060 1 230 . 1 1 30 30 THR N N 15 115.880 0.05 . 1 . . . . . . . . 6060 1 231 . 1 1 31 31 GLY CA C 13 44.774 0.05 . 1 . . . . . . . . 6060 1 232 . 1 1 31 31 GLY HA2 H 1 5.822 0.05 . 2 . . . . . . . . 6060 1 233 . 1 1 31 31 GLY HA3 H 1 4.155 0.05 . 2 . . . . . . . . 6060 1 234 . 1 1 31 31 GLY H H 1 8.105 0.05 . 1 . . . . . . . . 6060 1 235 . 1 1 31 31 GLY N N 15 110.374 0.05 . 1 . . . . . . . . 6060 1 236 . 1 1 32 32 GLY CA C 13 43.293 0.05 . 1 . . . . . . . . 6060 1 237 . 1 1 32 32 GLY HA2 H 1 4.694 0.05 . 2 . . . . . . . . 6060 1 238 . 1 1 32 32 GLY HA3 H 1 3.724 0.05 . 2 . . . . . . . . 6060 1 239 . 1 1 32 32 GLY H H 1 6.963 0.05 . 1 . . . . . . . . 6060 1 240 . 1 1 32 32 GLY N N 15 105.747 0.05 . 1 . . . . . . . . 6060 1 241 . 1 1 33 33 VAL CA C 13 64.776 0.05 . 1 . . . . . . . . 6060 1 242 . 1 1 33 33 VAL CB C 13 31.698 0.05 . 1 . . . . . . . . 6060 1 243 . 1 1 33 33 VAL CG1 C 13 21.554 0.05 . 1 . . . . . . . . 6060 1 244 . 1 1 33 33 VAL CG2 C 13 19.485 0.05 . 1 . . . . . . . . 6060 1 245 . 1 1 33 33 VAL HA H 1 4.159 0.05 . 1 . . . . . . . . 6060 1 246 . 1 1 33 33 VAL HB H 1 2.184 0.05 . 1 . . . . . . . . 6060 1 247 . 1 1 33 33 VAL HG11 H 1 0.982 0.05 . 1 . . . . . . . . 6060 1 248 . 1 1 33 33 VAL HG12 H 1 0.982 0.05 . 1 . . . . . . . . 6060 1 249 . 1 1 33 33 VAL HG13 H 1 0.982 0.05 . 1 . . . . . . . . 6060 1 250 . 1 1 33 33 VAL HG21 H 1 0.982 0.05 . 1 . . . . . . . . 6060 1 251 . 1 1 33 33 VAL HG22 H 1 0.982 0.05 . 1 . . . . . . . . 6060 1 252 . 1 1 33 33 VAL HG23 H 1 0.982 0.05 . 1 . . . . . . . . 6060 1 253 . 1 1 33 33 VAL H H 1 8.546 0.05 . 1 . . . . . . . . 6060 1 254 . 1 1 33 33 VAL N N 15 116.928 0.05 . 1 . . . . . . . . 6060 1 255 . 1 1 34 34 ASN CA C 13 53.231 0.05 . 1 . . . . . . . . 6060 1 256 . 1 1 34 34 ASN CB C 13 36.779 0.05 . 1 . . . . . . . . 6060 1 257 . 1 1 34 34 ASN HA H 1 4.830 0.05 . 1 . . . . . . . . 6060 1 258 . 1 1 34 34 ASN HB2 H 1 3.195 0.05 . 2 . . . . . . . . 6060 1 259 . 1 1 34 34 ASN HB3 H 1 2.795 0.05 . 2 . . . . . . . . 6060 1 260 . 1 1 34 34 ASN HD21 H 1 7.914 0.05 . 2 . . . . . . . . 6060 1 261 . 1 1 34 34 ASN HD22 H 1 7.325 0.05 . 2 . . . . . . . . 6060 1 262 . 1 1 34 34 ASN H H 1 9.203 0.05 . 1 . . . . . . . . 6060 1 263 . 1 1 34 34 ASN N N 15 116.157 0.05 . 1 . . . . . . . . 6060 1 264 . 1 1 35 35 THR H H 1 7.729 0.05 . 1 . . . . . . . . 6060 1 265 . 1 1 36 36 SER CA C 13 58.056 0.05 . 1 . . . . . . . . 6060 1 266 . 1 1 36 36 SER CB C 13 63.546 0.05 . 1 . . . . . . . . 6060 1 267 . 1 1 36 36 SER HA H 1 4.614 0.05 . 1 . . . . . . . . 6060 1 268 . 1 1 36 36 SER HB2 H 1 4.019 0.05 . 2 . . . . . . . . 6060 1 269 . 1 1 36 36 SER HB3 H 1 3.911 0.05 . 2 . . . . . . . . 6060 1 270 . 1 1 36 36 SER H H 1 8.406 0.05 . 1 . . . . . . . . 6060 1 271 . 1 1 36 36 SER N N 15 113.072 0.05 . 1 . . . . . . . . 6060 1 272 . 1 1 37 37 VAL CA C 13 62.338 0.05 . 1 . . . . . . . . 6060 1 273 . 1 1 37 37 VAL CB C 13 32.467 0.05 . 1 . . . . . . . . 6060 1 274 . 1 1 37 37 VAL CG1 C 13 21.043 0.05 . 1 . . . . . . . . 6060 1 275 . 1 1 37 37 VAL CG2 C 13 21.452 0.05 . 1 . . . . . . . . 6060 1 276 . 1 1 37 37 VAL HA H 1 4.073 0.05 . 1 . . . . . . . . 6060 1 277 . 1 1 37 37 VAL HB H 1 2.183 0.05 . 1 . . . . . . . . 6060 1 278 . 1 1 37 37 VAL HG11 H 1 1.151 0.05 . 1 . . . . . . . . 6060 1 279 . 1 1 37 37 VAL HG12 H 1 1.151 0.05 . 1 . . . . . . . . 6060 1 280 . 1 1 37 37 VAL HG13 H 1 1.151 0.05 . 1 . . . . . . . . 6060 1 281 . 1 1 37 37 VAL HG21 H 1 1.034 0.05 . 1 . . . . . . . . 6060 1 282 . 1 1 37 37 VAL HG22 H 1 1.034 0.05 . 1 . . . . . . . . 6060 1 283 . 1 1 37 37 VAL HG23 H 1 1.034 0.05 . 1 . . . . . . . . 6060 1 284 . 1 1 37 37 VAL H H 1 7.579 0.05 . 1 . . . . . . . . 6060 1 285 . 1 1 37 37 VAL N N 15 118.450 0.05 . 1 . . . . . . . . 6060 1 286 . 1 1 38 38 ARG CA C 13 58.410 0.05 . 1 . . . . . . . . 6060 1 287 . 1 1 38 38 ARG CB C 13 29.589 0.05 . 1 . . . . . . . . 6060 1 288 . 1 1 38 38 ARG CD C 13 43.203 0.05 . 1 . . . . . . . . 6060 1 289 . 1 1 38 38 ARG CG C 13 26.621 0.05 . 1 . . . . . . . . 6060 1 290 . 1 1 38 38 ARG HA H 1 3.958 0.05 . 1 . . . . . . . . 6060 1 291 . 1 1 38 38 ARG HB2 H 1 1.641 0.05 . 2 . . . . . . . . 6060 1 292 . 1 1 38 38 ARG HB3 H 1 1.518 0.05 . 2 . . . . . . . . 6060 1 293 . 1 1 38 38 ARG HD2 H 1 3.022 0.05 . 1 . . . . . . . . 6060 1 294 . 1 1 38 38 ARG HD3 H 1 3.022 0.05 . 1 . . . . . . . . 6060 1 295 . 1 1 38 38 ARG HG2 H 1 1.331 0.05 . 2 . . . . . . . . 6060 1 296 . 1 1 38 38 ARG HG3 H 1 1.035 0.05 . 2 . . . . . . . . 6060 1 297 . 1 1 38 38 ARG H H 1 8.598 0.05 . 1 . . . . . . . . 6060 1 298 . 1 1 38 38 ARG N N 15 125.795 0.05 . 1 . . . . . . . . 6060 1 299 . 1 1 39 39 HIS CA C 13 57.040 0.05 . 1 . . . . . . . . 6060 1 300 . 1 1 39 39 HIS CB C 13 28.924 0.05 . 1 . . . . . . . . 6060 1 301 . 1 1 39 39 HIS HA H 1 4.580 0.05 . 1 . . . . . . . . 6060 1 302 . 1 1 39 39 HIS HB2 H 1 3.429 0.05 . 2 . . . . . . . . 6060 1 303 . 1 1 39 39 HIS HB3 H 1 3.323 0.05 . 2 . . . . . . . . 6060 1 304 . 1 1 39 39 HIS HD2 H 1 7.028 0.05 . 2 . . . . . . . . 6060 1 305 . 1 1 39 39 HIS ND1 N 15 209.317 0.05 . 1 . . . . . . . . 6060 1 306 . 1 1 39 39 HIS CE1 C 13 138.33 0.05 . 1 . . . . . . . . 6060 1 307 . 1 1 39 39 HIS HE1 H 1 8.040 0.05 . 1 . . . . . . . . 6060 1 308 . 1 1 39 39 HIS NE2 N 15 179.292 0.05 . 1 . . . . . . . . 6060 1 309 . 1 1 39 39 HIS CD2 C 13 120.025 0.05 . 1 . . . . . . . . 6060 1 310 . 1 1 40 40 GLY CA C 13 46.883 0.05 . 1 . . . . . . . . 6060 1 311 . 1 1 40 40 GLY HA2 H 1 3.895 0.05 . 2 . . . . . . . . 6060 1 312 . 1 1 40 40 GLY HA3 H 1 3.692 0.05 . 2 . . . . . . . . 6060 1 313 . 1 1 40 40 GLY H H 1 8.566 0.05 . 1 . . . . . . . . 6060 1 314 . 1 1 40 40 GLY N N 15 109.217 0.05 . 1 . . . . . . . . 6060 1 315 . 1 1 41 41 GLY CA C 13 44.598 0.05 . 1 . . . . . . . . 6060 1 316 . 1 1 41 41 GLY HA2 H 1 3.947 0.05 . 2 . . . . . . . . 6060 1 317 . 1 1 41 41 GLY HA3 H 1 3.245 0.05 . 2 . . . . . . . . 6060 1 318 . 1 1 41 41 GLY H H 1 7.756 0.05 . 1 . . . . . . . . 6060 1 319 . 1 1 41 41 GLY N N 15 104.591 0.05 . 1 . . . . . . . . 6060 1 320 . 1 1 42 42 ILE CB C 13 35.601 0.05 . 1 . . . . . . . . 6060 1 321 . 1 1 42 42 ILE CD1 C 13 9.0315 0.05 . 1 . . . . . . . . 6060 1 322 . 1 1 42 42 ILE CG1 C 13 26.080 0.05 . 1 . . . . . . . . 6060 1 323 . 1 1 42 42 ILE CG2 C 13 16.314 0.05 . 1 . . . . . . . . 6060 1 324 . 1 1 42 42 ILE HA H 1 4.792 0.05 . 1 . . . . . . . . 6060 1 325 . 1 1 42 42 ILE HB H 1 2.111 0.05 . 1 . . . . . . . . 6060 1 326 . 1 1 42 42 ILE HD11 H 1 0.471 0.05 . 1 . . . . . . . . 6060 1 327 . 1 1 42 42 ILE HD12 H 1 0.471 0.05 . 1 . . . . . . . . 6060 1 328 . 1 1 42 42 ILE HD13 H 1 0.471 0.05 . 1 . . . . . . . . 6060 1 329 . 1 1 42 42 ILE HG12 H 1 1.725 0.05 . 2 . . . . . . . . 6060 1 330 . 1 1 42 42 ILE HG13 H 1 1.063 0.05 . 2 . . . . . . . . 6060 1 331 . 1 1 42 42 ILE HG21 H 1 0.526 0.05 . 1 . . . . . . . . 6060 1 332 . 1 1 42 42 ILE HG22 H 1 0.526 0.05 . 1 . . . . . . . . 6060 1 333 . 1 1 42 42 ILE HG23 H 1 0.526 0.05 . 1 . . . . . . . . 6060 1 334 . 1 1 42 42 ILE H H 1 8.398 0.05 . 1 . . . . . . . . 6060 1 335 . 1 1 42 42 ILE N N 15 118.855 0.05 . 1 . . . . . . . . 6060 1 336 . 1 1 43 43 TYR CA C 13 56.024 0.05 . 1 . . . . . . . . 6060 1 337 . 1 1 43 43 TYR CB C 13 42.508 0.05 . 1 . . . . . . . . 6060 1 338 . 1 1 43 43 TYR HA H 1 5.306 0.05 . 1 . . . . . . . . 6060 1 339 . 1 1 43 43 TYR HB2 H 1 2.684 0.05 . 2 . . . . . . . . 6060 1 340 . 1 1 43 43 TYR HB3 H 1 2.474 0.05 . 2 . . . . . . . . 6060 1 341 . 1 1 43 43 TYR HD1 H 1 6.930 0.05 . 1 . . . . . . . . 6060 1 342 . 1 1 43 43 TYR HD2 H 1 6.930 0.05 . 1 . . . . . . . . 6060 1 343 . 1 1 43 43 TYR HE1 H 1 6.886 0.05 . 1 . . . . . . . . 6060 1 344 . 1 1 43 43 TYR HE2 H 1 6.886 0.05 . 1 . . . . . . . . 6060 1 345 . 1 1 43 43 TYR H H 1 8.988 0.05 . 1 . . . . . . . . 6060 1 346 . 1 1 43 43 TYR N N 15 123.096 0.05 . 1 . . . . . . . . 6060 1 347 . 1 1 44 44 VAL CA C 13 63.787 0.05 . 1 . . . . . . . . 6060 1 348 . 1 1 44 44 VAL CB C 13 31.464 0.05 . 1 . . . . . . . . 6060 1 349 . 1 1 44 44 VAL CG1 C 13 21.946 0.05 . 1 . . . . . . . . 6060 1 350 . 1 1 44 44 VAL CG2 C 13 20.840 0.05 . 1 . . . . . . . . 6060 1 351 . 1 1 44 44 VAL HA H 1 3.928 0.05 . 1 . . . . . . . . 6060 1 352 . 1 1 44 44 VAL HB H 1 2.314 0.05 . 1 . . . . . . . . 6060 1 353 . 1 1 44 44 VAL HG11 H 1 0.691 0.05 . 1 . . . . . . . . 6060 1 354 . 1 1 44 44 VAL HG12 H 1 0.691 0.05 . 1 . . . . . . . . 6060 1 355 . 1 1 44 44 VAL HG13 H 1 0.691 0.05 . 1 . . . . . . . . 6060 1 356 . 1 1 44 44 VAL HG21 H 1 0.719 0.05 . 1 . . . . . . . . 6060 1 357 . 1 1 44 44 VAL HG22 H 1 0.719 0.05 . 1 . . . . . . . . 6060 1 358 . 1 1 44 44 VAL HG23 H 1 0.719 0.05 . 1 . . . . . . . . 6060 1 359 . 1 1 44 44 VAL H H 1 9.222 0.05 . 1 . . . . . . . . 6060 1 360 . 1 1 44 44 VAL N N 15 120.449 0.05 . 1 . . . . . . . . 6060 1 361 . 1 1 45 45 LYS CA C 13 56.281 0.05 . 1 . . . . . . . . 6060 1 362 . 1 1 45 45 LYS CB C 13 33.834 0.05 . 1 . . . . . . . . 6060 1 363 . 1 1 45 45 LYS CD C 13 28.822 0.05 . 1 . . . . . . . . 6060 1 364 . 1 1 45 45 LYS CE C 13 42.612 0.05 . 1 . . . . . . . . 6060 1 365 . 1 1 45 45 LYS CG C 13 24.743 0.05 . 1 . . . . . . . . 6060 1 366 . 1 1 45 45 LYS HA H 1 4.415 0.05 . 1 . . . . . . . . 6060 1 367 . 1 1 45 45 LYS HB2 H 1 1.760 0.05 . 2 . . . . . . . . 6060 1 368 . 1 1 45 45 LYS HB3 H 1 1.473 0.05 . 2 . . . . . . . . 6060 1 369 . 1 1 45 45 LYS HD2 H 1 1.749 0.05 . 2 . . . . . . . . 6060 1 370 . 1 1 45 45 LYS HD3 H 1 1.536 0.05 . 2 . . . . . . . . 6060 1 371 . 1 1 45 45 LYS HE2 H 1 2.946 0.05 . 1 . . . . . . . . 6060 1 372 . 1 1 45 45 LYS HE3 H 1 2.946 0.05 . 1 . . . . . . . . 6060 1 373 . 1 1 45 45 LYS HG2 H 1 1.465 0.05 . 2 . . . . . . . . 6060 1 374 . 1 1 45 45 LYS HG3 H 1 1.386 0.05 . 2 . . . . . . . . 6060 1 375 . 1 1 45 45 LYS H H 1 9.617 0.05 . 1 . . . . . . . . 6060 1 376 . 1 1 45 45 LYS N N 15 134.727 0.05 . 1 . . . . . . . . 6060 1 377 . 1 1 46 46 ALA CA C 13 51.454 0.05 . 1 . . . . . . . . 6060 1 378 . 1 1 46 46 ALA CB C 13 22.339 0.05 . 1 . . . . . . . . 6060 1 379 . 1 1 46 46 ALA HA H 1 4.519 0.05 . 1 . . . . . . . . 6060 1 380 . 1 1 46 46 ALA HB1 H 1 1.295 0.05 . 1 . . . . . . . . 6060 1 381 . 1 1 46 46 ALA HB2 H 1 1.295 0.05 . 1 . . . . . . . . 6060 1 382 . 1 1 46 46 ALA HB3 H 1 1.295 0.05 . 1 . . . . . . . . 6060 1 383 . 1 1 46 46 ALA H H 1 7.677 0.05 . 1 . . . . . . . . 6060 1 384 . 1 1 46 46 ALA N N 15 117.308 0.05 . 1 . . . . . . . . 6060 1 385 . 1 1 47 47 ILE CA C 13 58.239 0.05 . 1 . . . . . . . . 6060 1 386 . 1 1 47 47 ILE CB C 13 36.693 0.05 . 1 . . . . . . . . 6060 1 387 . 1 1 47 47 ILE CD1 C 13 11.372 0.05 . 1 . . . . . . . . 6060 1 388 . 1 1 47 47 ILE CG1 C 13 26.059 0.05 . 1 . . . . . . . . 6060 1 389 . 1 1 47 47 ILE CG2 C 13 17.807 0.05 . 1 . . . . . . . . 6060 1 390 . 1 1 47 47 ILE HA H 1 4.318 0.05 . 1 . . . . . . . . 6060 1 391 . 1 1 47 47 ILE HB H 1 2.040 0.05 . 1 . . . . . . . . 6060 1 392 . 1 1 47 47 ILE HD11 H 1 0.494 0.05 . 1 . . . . . . . . 6060 1 393 . 1 1 47 47 ILE HD12 H 1 0.494 0.05 . 1 . . . . . . . . 6060 1 394 . 1 1 47 47 ILE HD13 H 1 0.494 0.05 . 1 . . . . . . . . 6060 1 395 . 1 1 47 47 ILE HG12 H 1 1.416 0.05 . 2 . . . . . . . . 6060 1 396 . 1 1 47 47 ILE HG13 H 1 1.306 0.05 . 2 . . . . . . . . 6060 1 397 . 1 1 47 47 ILE HG21 H 1 0.803 0.05 . 1 . . . . . . . . 6060 1 398 . 1 1 47 47 ILE HG22 H 1 0.803 0.05 . 1 . . . . . . . . 6060 1 399 . 1 1 47 47 ILE HG23 H 1 0.803 0.05 . 1 . . . . . . . . 6060 1 400 . 1 1 47 47 ILE H H 1 8.730 0.05 . 1 . . . . . . . . 6060 1 401 . 1 1 47 47 ILE N N 15 121.020 0.05 . 1 . . . . . . . . 6060 1 402 . 1 1 48 48 ILE CA C 13 58.817 0.05 . 1 . . . . . . . . 6060 1 403 . 1 1 48 48 ILE CB C 13 37.857 0.05 . 1 . . . . . . . . 6060 1 404 . 1 1 48 48 ILE CD1 C 13 11.022 0.05 . 1 . . . . . . . . 6060 1 405 . 1 1 48 48 ILE CG1 C 13 27.623 0.05 . 1 . . . . . . . . 6060 1 406 . 1 1 48 48 ILE CG2 C 13 16.048 0.05 . 1 . . . . . . . . 6060 1 407 . 1 1 48 48 ILE HA H 1 4.180 0.05 . 1 . . . . . . . . 6060 1 408 . 1 1 48 48 ILE HB H 1 1.594 0.05 . 1 . . . . . . . . 6060 1 409 . 1 1 48 48 ILE HD11 H 1 0.716 0.05 . 1 . . . . . . . . 6060 1 410 . 1 1 48 48 ILE HD12 H 1 0.716 0.05 . 1 . . . . . . . . 6060 1 411 . 1 1 48 48 ILE HD13 H 1 0.716 0.05 . 1 . . . . . . . . 6060 1 412 . 1 1 48 48 ILE HG12 H 1 1.365 0.05 . 2 . . . . . . . . 6060 1 413 . 1 1 48 48 ILE HG13 H 1 1.092 0.05 . 2 . . . . . . . . 6060 1 414 . 1 1 48 48 ILE HG21 H 1 0.941 0.05 . 1 . . . . . . . . 6060 1 415 . 1 1 48 48 ILE HG22 H 1 0.941 0.05 . 1 . . . . . . . . 6060 1 416 . 1 1 48 48 ILE HG23 H 1 0.941 0.05 . 1 . . . . . . . . 6060 1 417 . 1 1 48 48 ILE H H 1 7.755 0.05 . 1 . . . . . . . . 6060 1 418 . 1 1 48 48 ILE N N 15 129.587 0.05 . 1 . . . . . . . . 6060 1 419 . 1 1 49 49 PRO CA C 13 64.245 0.05 . 1 . . . . . . . . 6060 1 420 . 1 1 49 49 PRO CB C 13 31.944 0.05 . 1 . . . . . . . . 6060 1 421 . 1 1 49 49 PRO CD C 13 51.784 0.05 . 1 . . . . . . . . 6060 1 422 . 1 1 49 49 PRO CG C 13 27.888 0.05 . 1 . . . . . . . . 6060 1 423 . 1 1 49 49 PRO HA H 1 4.500 0.05 . 1 . . . . . . . . 6060 1 424 . 1 1 49 49 PRO HB2 H 1 2.404 0.05 . 2 . . . . . . . . 6060 1 425 . 1 1 49 49 PRO HB3 H 1 1.846 0.05 . 2 . . . . . . . . 6060 1 426 . 1 1 49 49 PRO HD2 H 1 4.129 0.05 . 2 . . . . . . . . 6060 1 427 . 1 1 49 49 PRO HD3 H 1 3.616 0.05 . 2 . . . . . . . . 6060 1 428 . 1 1 49 49 PRO HG2 H 1 2.136 0.05 . 2 . . . . . . . . 6060 1 429 . 1 1 49 49 PRO HG3 H 1 2.009 0.05 . 2 . . . . . . . . 6060 1 430 . 1 1 50 50 LYS CA C 13 57.970 0.05 . 1 . . . . . . . . 6060 1 431 . 1 1 50 50 LYS CB C 13 29.302 0.05 . 1 . . . . . . . . 6060 1 432 . 1 1 50 50 LYS CG C 13 25.514 0.05 . 1 . . . . . . . . 6060 1 433 . 1 1 50 50 LYS HA H 1 3.867 0.05 . 1 . . . . . . . . 6060 1 434 . 1 1 50 50 LYS HB2 H 1 2.162 0.05 . 2 . . . . . . . . 6060 1 435 . 1 1 50 50 LYS HB3 H 1 2.024 0.05 . 2 . . . . . . . . 6060 1 436 . 1 1 50 50 LYS HG2 H 1 1.377 0.05 . 1 . . . . . . . . 6060 1 437 . 1 1 50 50 LYS HG3 H 1 1.377 0.05 . 1 . . . . . . . . 6060 1 438 . 1 1 50 50 LYS H H 1 9.366 0.05 . 1 . . . . . . . . 6060 1 439 . 1 1 50 50 LYS N N 15 117.879 0.05 . 1 . . . . . . . . 6060 1 440 . 1 1 51 51 GLY CA C 13 44.921 0.05 . 1 . . . . . . . . 6060 1 441 . 1 1 51 51 GLY HA2 H 1 4.270 0.05 . 2 . . . . . . . . 6060 1 442 . 1 1 51 51 GLY HA3 H 1 3.883 0.05 . 2 . . . . . . . . 6060 1 443 . 1 1 51 51 GLY H H 1 7.745 0.05 . 1 . . . . . . . . 6060 1 444 . 1 1 51 51 GLY N N 15 106.171 0.05 . 1 . . . . . . . . 6060 1 445 . 1 1 52 52 ALA CA C 13 55.262 0.05 . 1 . . . . . . . . 6060 1 446 . 1 1 52 52 ALA CB C 13 18.438 0.05 . 1 . . . . . . . . 6060 1 447 . 1 1 52 52 ALA HA H 1 4.057 0.05 . 1 . . . . . . . . 6060 1 448 . 1 1 52 52 ALA H H 1 8.910 0.05 . 1 . . . . . . . . 6060 1 449 . 1 1 52 52 ALA N N 15 121.939 0.05 . 1 . . . . . . . . 6060 1 450 . 1 1 53 53 ALA CA C 13 54.942 0.05 . 1 . . . . . . . . 6060 1 451 . 1 1 53 53 ALA CB C 13 18.502 0.05 . 1 . . . . . . . . 6060 1 452 . 1 1 53 53 ALA HA H 1 4.064 0.05 . 1 . . . . . . . . 6060 1 453 . 1 1 53 53 ALA HB1 H 1 1.276 0.05 . 1 . . . . . . . . 6060 1 454 . 1 1 53 53 ALA HB2 H 1 1.276 0.05 . 1 . . . . . . . . 6060 1 455 . 1 1 53 53 ALA HB3 H 1 1.276 0.05 . 1 . . . . . . . . 6060 1 456 . 1 1 53 53 ALA H H 1 8.143 0.05 . 1 . . . . . . . . 6060 1 457 . 1 1 53 53 ALA N N 15 119.592 0.05 . 1 . . . . . . . . 6060 1 458 . 1 1 54 54 GLU CA C 13 60.034 0.05 . 1 . . . . . . . . 6060 1 459 . 1 1 54 54 GLU CB C 13 29.686 0.05 . 1 . . . . . . . . 6060 1 460 . 1 1 54 54 GLU CG C 13 37.555 0.05 . 1 . . . . . . . . 6060 1 461 . 1 1 54 54 GLU HA H 1 3.791 0.05 . 1 . . . . . . . . 6060 1 462 . 1 1 54 54 GLU HB2 H 1 2.122 0.05 . 2 . . . . . . . . 6060 1 463 . 1 1 54 54 GLU HB3 H 1 2.011 0.05 . 2 . . . . . . . . 6060 1 464 . 1 1 54 54 GLU HG2 H 1 2.123 0.05 . 1 . . . . . . . . 6060 1 465 . 1 1 54 54 GLU HG3 H 1 2.123 0.05 . 1 . . . . . . . . 6060 1 466 . 1 1 54 54 GLU H H 1 9.470 0.05 . 1 . . . . . . . . 6060 1 467 . 1 1 54 54 GLU N N 15 124.447 0.05 . 1 . . . . . . . . 6060 1 468 . 1 1 55 55 SER CA C 13 61.256 0.05 . 1 . . . . . . . . 6060 1 469 . 1 1 55 55 SER CB C 13 62.853 0.05 . 1 . . . . . . . . 6060 1 470 . 1 1 55 55 SER HA H 1 4.140 0.05 . 1 . . . . . . . . 6060 1 471 . 1 1 55 55 SER HB2 H 1 3.983 0.05 . 2 . . . . . . . . 6060 1 472 . 1 1 55 55 SER HB3 H 1 3.939 0.05 . 2 . . . . . . . . 6060 1 473 . 1 1 55 55 SER H H 1 7.954 0.05 . 1 . . . . . . . . 6060 1 474 . 1 1 55 55 SER N N 15 113.310 0.05 . 1 . . . . . . . . 6060 1 475 . 1 1 56 56 ASP CA C 13 57.339 0.05 . 1 . . . . . . . . 6060 1 476 . 1 1 56 56 ASP CB C 13 44.360 0.05 . 1 . . . . . . . . 6060 1 477 . 1 1 56 56 ASP HA H 1 4.424 0.05 . 1 . . . . . . . . 6060 1 478 . 1 1 56 56 ASP HB2 H 1 2.687 0.05 . 2 . . . . . . . . 6060 1 479 . 1 1 56 56 ASP HB3 H 1 2.583 0.05 . 2 . . . . . . . . 6060 1 480 . 1 1 56 56 ASP H H 1 7.751 0.05 . 1 . . . . . . . . 6060 1 481 . 1 1 56 56 ASP N N 15 120.164 0.05 . 1 . . . . . . . . 6060 1 482 . 1 1 57 57 GLY CA C 13 46.486 0.05 . 1 . . . . . . . . 6060 1 483 . 1 1 57 57 GLY HA2 H 1 4.099 0.05 . 2 . . . . . . . . 6060 1 484 . 1 1 57 57 GLY HA3 H 1 3.892 0.05 . 2 . . . . . . . . 6060 1 485 . 1 1 57 57 GLY H H 1 7.503 0.05 . 1 . . . . . . . . 6060 1 486 . 1 1 57 57 GLY N N 15 102.744 0.05 . 1 . . . . . . . . 6060 1 487 . 1 1 58 58 ARG CA C 13 58.071 0.05 . 1 . . . . . . . . 6060 1 488 . 1 1 58 58 ARG CB C 13 33.105 0.05 . 1 . . . . . . . . 6060 1 489 . 1 1 58 58 ARG CD C 13 44.165 0.05 . 1 . . . . . . . . 6060 1 490 . 1 1 58 58 ARG CG C 13 27.454 0.05 . 1 . . . . . . . . 6060 1 491 . 1 1 58 58 ARG HA H 1 4.264 0.05 . 1 . . . . . . . . 6060 1 492 . 1 1 58 58 ARG HB2 H 1 2.056 0.05 . 2 . . . . . . . . 6060 1 493 . 1 1 58 58 ARG HB3 H 1 1.731 0.05 . 2 . . . . . . . . 6060 1 494 . 1 1 58 58 ARG HD2 H 1 3.235 0.05 . 2 . . . . . . . . 6060 1 495 . 1 1 58 58 ARG HD3 H 1 3.084 0.05 . 2 . . . . . . . . 6060 1 496 . 1 1 58 58 ARG HG2 H 1 1.617 0.05 . 1 . . . . . . . . 6060 1 497 . 1 1 58 58 ARG HG3 H 1 1.617 0.05 . 1 . . . . . . . . 6060 1 498 . 1 1 58 58 ARG H H 1 8.034 0.05 . 1 . . . . . . . . 6060 1 499 . 1 1 58 58 ARG N N 15 117.593 0.05 . 1 . . . . . . . . 6060 1 500 . 1 1 59 59 ILE CA C 13 61.716 0.05 . 1 . . . . . . . . 6060 1 501 . 1 1 59 59 ILE CB C 13 39.229 0.05 . 1 . . . . . . . . 6060 1 502 . 1 1 59 59 ILE CD1 C 13 14.612 0.05 . 1 . . . . . . . . 6060 1 503 . 1 1 59 59 ILE CG1 C 13 28.369 0.05 . 1 . . . . . . . . 6060 1 504 . 1 1 59 59 ILE CG2 C 13 18.423 0.05 . 1 . . . . . . . . 6060 1 505 . 1 1 59 59 ILE HA H 1 4.189 0.05 . 1 . . . . . . . . 6060 1 506 . 1 1 59 59 ILE HB H 1 1.440 0.05 . 1 . . . . . . . . 6060 1 507 . 1 1 59 59 ILE HD11 H 1 0.741 0.05 . 1 . . . . . . . . 6060 1 508 . 1 1 59 59 ILE HD12 H 1 0.741 0.05 . 1 . . . . . . . . 6060 1 509 . 1 1 59 59 ILE HD13 H 1 0.741 0.05 . 1 . . . . . . . . 6060 1 510 . 1 1 59 59 ILE HG12 H 1 1.802 0.05 . 2 . . . . . . . . 6060 1 511 . 1 1 59 59 ILE HG13 H 1 0.881 0.05 . 2 . . . . . . . . 6060 1 512 . 1 1 59 59 ILE HG21 H 1 0.862 0.05 . 1 . . . . . . . . 6060 1 513 . 1 1 59 59 ILE HG22 H 1 0.862 0.05 . 1 . . . . . . . . 6060 1 514 . 1 1 59 59 ILE HG23 H 1 0.862 0.05 . 1 . . . . . . . . 6060 1 515 . 1 1 59 59 ILE H H 1 8.401 0.05 . 1 . . . . . . . . 6060 1 516 . 1 1 59 59 ILE N N 15 119.878 0.05 . 1 . . . . . . . . 6060 1 517 . 1 1 60 60 HIS CB C 13 33.068 0.05 . 1 . . . . . . . . 6060 1 518 . 1 1 60 60 HIS HA H 1 4.792 0.05 . 1 . . . . . . . . 6060 1 519 . 1 1 60 60 HIS HB2 H 1 3.306 0.05 . 2 . . . . . . . . 6060 1 520 . 1 1 60 60 HIS HB3 H 1 2.990 0.05 . 2 . . . . . . . . 6060 1 521 . 1 1 60 60 HIS H H 1 9.201 0.05 . 1 . . . . . . . . 6060 1 522 . 1 1 60 60 HIS N N 15 123.876 0.05 . 1 . . . . . . . . 6060 1 523 . 1 1 60 60 HIS ND1 N 15 191.156 0.05 . 1 . . . . . . . . 6060 1 524 . 1 1 60 60 HIS CE1 C 13 136.049 0.05 . 1 . . . . . . . . 6060 1 525 . 1 1 60 60 HIS HE1 H 1 8.182 0.05 . 1 . . . . . . . . 6060 1 526 . 1 1 60 60 HIS NE2 N 15 174.477 0.05 . 1 . . . . . . . . 6060 1 527 . 1 1 60 60 HIS CD2 C 13 119.583 0.05 . 1 . . . . . . . . 6060 1 528 . 1 1 60 60 HIS HD2 H 1 7.214 0.05 . 1 . . . . . . . . 6060 1 529 . 1 1 61 61 LYS CA C 13 58.434 0.05 . 1 . . . . . . . . 6060 1 530 . 1 1 61 61 LYS CB C 13 32.398 0.05 . 1 . . . . . . . . 6060 1 531 . 1 1 61 61 LYS CD C 13 29.923 0.05 . 1 . . . . . . . . 6060 1 532 . 1 1 61 61 LYS CE C 13 41.983 0.05 . 1 . . . . . . . . 6060 1 533 . 1 1 61 61 LYS CG C 13 24.534 0.05 . 1 . . . . . . . . 6060 1 534 . 1 1 61 61 LYS HA H 1 3.667 0.05 . 1 . . . . . . . . 6060 1 535 . 1 1 61 61 LYS HB2 H 1 1.744 0.05 . 2 . . . . . . . . 6060 1 536 . 1 1 61 61 LYS HB3 H 1 1.686 0.05 . 2 . . . . . . . . 6060 1 537 . 1 1 61 61 LYS HD2 H 1 1.775 0.05 . 1 . . . . . . . . 6060 1 538 . 1 1 61 61 LYS HD3 H 1 1.775 0.05 . 1 . . . . . . . . 6060 1 539 . 1 1 61 61 LYS HE2 H 1 3.072 0.05 . 1 . . . . . . . . 6060 1 540 . 1 1 61 61 LYS HE3 H 1 3.072 0.05 . 1 . . . . . . . . 6060 1 541 . 1 1 61 61 LYS HG2 H 1 1.505 0.05 . 2 . . . . . . . . 6060 1 542 . 1 1 61 61 LYS HG3 H 1 1.305 0.05 . 2 . . . . . . . . 6060 1 543 . 1 1 61 61 LYS H H 1 8.677 0.05 . 1 . . . . . . . . 6060 1 544 . 1 1 61 61 LYS N N 15 120.783 0.05 . 1 . . . . . . . . 6060 1 545 . 1 1 62 62 GLY CA C 13 44.895 0.05 . 1 . . . . . . . . 6060 1 546 . 1 1 62 62 GLY HA2 H 1 4.630 0.05 . 2 . . . . . . . . 6060 1 547 . 1 1 62 62 GLY HA3 H 1 3.656 0.05 . 2 . . . . . . . . 6060 1 548 . 1 1 62 62 GLY H H 1 9.302 0.05 . 1 . . . . . . . . 6060 1 549 . 1 1 62 62 GLY N N 15 114.229 0.05 . 1 . . . . . . . . 6060 1 550 . 1 1 63 63 ASP CA C 13 55.837 0.05 . 1 . . . . . . . . 6060 1 551 . 1 1 63 63 ASP CB C 13 41.221 0.05 . 1 . . . . . . . . 6060 1 552 . 1 1 63 63 ASP HA H 1 4.906 0.05 . 1 . . . . . . . . 6060 1 553 . 1 1 63 63 ASP HB2 H 1 2.739 0.05 . 2 . . . . . . . . 6060 1 554 . 1 1 63 63 ASP HB3 H 1 2.626 0.05 . 2 . . . . . . . . 6060 1 555 . 1 1 63 63 ASP H H 1 7.996 0.05 . 1 . . . . . . . . 6060 1 556 . 1 1 64 64 ARG CB C 13 33.985 0.05 . 1 . . . . . . . . 6060 1 557 . 1 1 64 64 ARG CD C 13 44.335 0.05 . 1 . . . . . . . . 6060 1 558 . 1 1 64 64 ARG CG C 13 27.411 0.05 . 1 . . . . . . . . 6060 1 559 . 1 1 64 64 ARG HA H 1 4.750 0.05 . 1 . . . . . . . . 6060 1 560 . 1 1 64 64 ARG HB2 H 1 1.813 0.05 . 2 . . . . . . . . 6060 1 561 . 1 1 64 64 ARG HB3 H 1 1.689 0.05 . 2 . . . . . . . . 6060 1 562 . 1 1 64 64 ARG HD2 H 1 3.009 0.05 . 2 . . . . . . . . 6060 1 563 . 1 1 64 64 ARG HD3 H 1 2.820 0.05 . 2 . . . . . . . . 6060 1 564 . 1 1 64 64 ARG HE H 1 7.515 0.05 . 1 . . . . . . . . 6060 1 565 . 1 1 64 64 ARG HG2 H 1 0.927 0.05 . 2 . . . . . . . . 6060 1 566 . 1 1 64 64 ARG HG3 H 1 0.823 0.05 . 2 . . . . . . . . 6060 1 567 . 1 1 64 64 ARG H H 1 9.009 0.05 . 1 . . . . . . . . 6060 1 568 . 1 1 64 64 ARG N N 15 122.710 0.05 . 1 . . . . . . . . 6060 1 569 . 1 1 65 65 VAL CA C 13 62.372 0.05 . 1 . . . . . . . . 6060 1 570 . 1 1 65 65 VAL CB C 13 31.142 0.05 . 1 . . . . . . . . 6060 1 571 . 1 1 65 65 VAL CG1 C 13 22.665 0.05 . 1 . . . . . . . . 6060 1 572 . 1 1 65 65 VAL CG2 C 13 19.946 0.05 . 1 . . . . . . . . 6060 1 573 . 1 1 65 65 VAL HA H 1 3.889 0.05 . 1 . . . . . . . . 6060 1 574 . 1 1 65 65 VAL HB H 1 1.748 0.05 . 1 . . . . . . . . 6060 1 575 . 1 1 65 65 VAL HG11 H 1 0.607 0.05 . 1 . . . . . . . . 6060 1 576 . 1 1 65 65 VAL HG12 H 1 0.607 0.05 . 1 . . . . . . . . 6060 1 577 . 1 1 65 65 VAL HG13 H 1 0.607 0.05 . 1 . . . . . . . . 6060 1 578 . 1 1 65 65 VAL HG21 H 1 0.539 0.05 . 1 . . . . . . . . 6060 1 579 . 1 1 65 65 VAL HG22 H 1 0.539 0.05 . 1 . . . . . . . . 6060 1 580 . 1 1 65 65 VAL HG23 H 1 0.539 0.05 . 1 . . . . . . . . 6060 1 581 . 1 1 65 65 VAL H H 1 8.977 0.05 . 1 . . . . . . . . 6060 1 582 . 1 1 65 65 VAL N N 15 126.446 0.05 . 1 . . . . . . . . 6060 1 583 . 1 1 66 66 LEU CA C 13 56.024 0.05 . 1 . . . . . . . . 6060 1 584 . 1 1 66 66 LEU CB C 13 42.927 0.05 . 1 . . . . . . . . 6060 1 585 . 1 1 66 66 LEU CD1 C 13 25.852 0.05 . 1 . . . . . . . . 6060 1 586 . 1 1 66 66 LEU CD2 C 13 21.636 0.05 . 1 . . . . . . . . 6060 1 587 . 1 1 66 66 LEU CG C 13 27.074 0.05 . 1 . . . . . . . . 6060 1 588 . 1 1 66 66 LEU HA H 1 4.490 0.05 . 1 . . . . . . . . 6060 1 589 . 1 1 66 66 LEU HB2 H 1 1.412 0.05 . 1 . . . . . . . . 6060 1 590 . 1 1 66 66 LEU HB3 H 1 1.412 0.05 . 1 . . . . . . . . 6060 1 591 . 1 1 66 66 LEU HD11 H 1 0.732 0.05 . 1 . . . . . . . . 6060 1 592 . 1 1 66 66 LEU HD12 H 1 0.732 0.05 . 1 . . . . . . . . 6060 1 593 . 1 1 66 66 LEU HD13 H 1 0.732 0.05 . 1 . . . . . . . . 6060 1 594 . 1 1 66 66 LEU HD21 H 1 0.691 0.05 . 2 . . . . . . . . 6060 1 595 . 1 1 66 66 LEU HD22 H 1 0.691 0.05 . 2 . . . . . . . . 6060 1 596 . 1 1 66 66 LEU HD23 H 1 0.691 0.05 . 2 . . . . . . . . 6060 1 597 . 1 1 66 66 LEU HG H 1 1.418 0.05 . 1 . . . . . . . . 6060 1 598 . 1 1 66 66 LEU H H 1 9.240 0.05 . 1 . . . . . . . . 6060 1 599 . 1 1 66 66 LEU N N 15 127.017 0.05 . 1 . . . . . . . . 6060 1 600 . 1 1 67 67 ALA CA C 13 52.215 0.05 . 1 . . . . . . . . 6060 1 601 . 1 1 67 67 ALA CB C 13 22.213 0.05 . 1 . . . . . . . . 6060 1 602 . 1 1 67 67 ALA HA H 1 5.005 0.05 . 1 . . . . . . . . 6060 1 603 . 1 1 67 67 ALA HB1 H 1 1.108 0.05 . 1 . . . . . . . . 6060 1 604 . 1 1 67 67 ALA HB2 H 1 1.108 0.05 . 1 . . . . . . . . 6060 1 605 . 1 1 67 67 ALA HB3 H 1 1.108 0.05 . 1 . . . . . . . . 6060 1 606 . 1 1 67 67 ALA H H 1 7.835 0.05 . 1 . . . . . . . . 6060 1 607 . 1 1 67 67 ALA N N 15 119.021 0.05 . 1 . . . . . . . . 6060 1 608 . 1 1 68 68 VAL CA C 13 60.363 0.05 . 1 . . . . . . . . 6060 1 609 . 1 1 68 68 VAL CB C 13 34.093 0.05 . 1 . . . . . . . . 6060 1 610 . 1 1 68 68 VAL CG1 C 13 20.700 0.05 . 1 . . . . . . . . 6060 1 611 . 1 1 68 68 VAL CG2 C 13 20.808 0.05 . 1 . . . . . . . . 6060 1 612 . 1 1 68 68 VAL HA H 1 4.501 0.05 . 1 . . . . . . . . 6060 1 613 . 1 1 68 68 VAL HB H 1 1.764 0.05 . 1 . . . . . . . . 6060 1 614 . 1 1 68 68 VAL HG11 H 1 0.721 0.05 . 1 . . . . . . . . 6060 1 615 . 1 1 68 68 VAL HG12 H 1 0.721 0.05 . 1 . . . . . . . . 6060 1 616 . 1 1 68 68 VAL HG13 H 1 0.721 0.05 . 1 . . . . . . . . 6060 1 617 . 1 1 68 68 VAL HG21 H 1 0.645 0.05 . 1 . . . . . . . . 6060 1 618 . 1 1 68 68 VAL HG22 H 1 0.645 0.05 . 1 . . . . . . . . 6060 1 619 . 1 1 68 68 VAL HG23 H 1 0.645 0.05 . 1 . . . . . . . . 6060 1 620 . 1 1 68 68 VAL H H 1 8.412 0.05 . 1 . . . . . . . . 6060 1 621 . 1 1 68 68 VAL N N 15 119.878 0.05 . 1 . . . . . . . . 6060 1 622 . 1 1 69 69 ASN CA C 13 54.207 0.05 . 1 . . . . . . . . 6060 1 623 . 1 1 69 69 ASN CB C 13 36.979 0.05 . 1 . . . . . . . . 6060 1 624 . 1 1 69 69 ASN HA H 1 4.538 0.05 . 1 . . . . . . . . 6060 1 625 . 1 1 69 69 ASN HB2 H 1 3.178 0.05 . 2 . . . . . . . . 6060 1 626 . 1 1 69 69 ASN HB3 H 1 3.065 0.05 . 2 . . . . . . . . 6060 1 627 . 1 1 69 69 ASN HD21 H 1 7.873 0.05 . 2 . . . . . . . . 6060 1 628 . 1 1 69 69 ASN HD22 H 1 7.313 0.05 . 2 . . . . . . . . 6060 1 629 . 1 1 69 69 ASN H H 1 10.386 0.05 . 1 . . . . . . . . 6060 1 630 . 1 1 69 69 ASN N N 15 128.730 0.05 . 1 . . . . . . . . 6060 1 631 . 1 1 70 70 GLY CA C 13 45.204 0.05 . 1 . . . . . . . . 6060 1 632 . 1 1 70 70 GLY HA2 H 1 4.086 0.05 . 2 . . . . . . . . 6060 1 633 . 1 1 70 70 GLY HA3 H 1 3.508 0.05 . 2 . . . . . . . . 6060 1 634 . 1 1 70 70 GLY H H 1 9.055 0.05 . 1 . . . . . . . . 6060 1 635 . 1 1 70 70 GLY N N 15 103.601 0.05 . 1 . . . . . . . . 6060 1 636 . 1 1 71 71 VAL CA C 13 62.291 0.05 . 1 . . . . . . . . 6060 1 637 . 1 1 71 71 VAL CB C 13 31.805 0.05 . 1 . . . . . . . . 6060 1 638 . 1 1 71 71 VAL CG1 C 13 21.123 0.05 . 1 . . . . . . . . 6060 1 639 . 1 1 71 71 VAL CG2 C 13 20.873 0.05 . 1 . . . . . . . . 6060 1 640 . 1 1 71 71 VAL HA H 1 3.975 0.05 . 1 . . . . . . . . 6060 1 641 . 1 1 71 71 VAL HB H 1 2.219 0.05 . 1 . . . . . . . . 6060 1 642 . 1 1 71 71 VAL HG11 H 1 0.931 0.05 . 1 . . . . . . . . 6060 1 643 . 1 1 71 71 VAL HG12 H 1 0.931 0.05 . 1 . . . . . . . . 6060 1 644 . 1 1 71 71 VAL HG13 H 1 0.931 0.05 . 1 . . . . . . . . 6060 1 645 . 1 1 71 71 VAL HG21 H 1 0.908 0.05 . 1 . . . . . . . . 6060 1 646 . 1 1 71 71 VAL HG22 H 1 0.908 0.05 . 1 . . . . . . . . 6060 1 647 . 1 1 71 71 VAL HG23 H 1 0.908 0.05 . 1 . . . . . . . . 6060 1 648 . 1 1 71 71 VAL H H 1 8.124 0.05 . 1 . . . . . . . . 6060 1 649 . 1 1 71 71 VAL N N 15 123.876 0.05 . 1 . . . . . . . . 6060 1 650 . 1 1 72 72 SER CA C 13 58.388 0.05 . 1 . . . . . . . . 6060 1 651 . 1 1 72 72 SER CB C 13 63.671 0.05 . 1 . . . . . . . . 6060 1 652 . 1 1 72 72 SER HA H 1 4.364 0.05 . 1 . . . . . . . . 6060 1 653 . 1 1 72 72 SER HB2 H 1 4.059 0.05 . 2 . . . . . . . . 6060 1 654 . 1 1 72 72 SER HB3 H 1 3.833 0.05 . 2 . . . . . . . . 6060 1 655 . 1 1 72 72 SER H H 1 8.686 0.05 . 1 . . . . . . . . 6060 1 656 . 1 1 72 72 SER N N 15 121.020 0.05 . 1 . . . . . . . . 6060 1 657 . 1 1 73 73 LEU CA C 13 53.993 0.05 . 1 . . . . . . . . 6060 1 658 . 1 1 73 73 LEU CB C 13 40.981 0.05 . 1 . . . . . . . . 6060 1 659 . 1 1 73 73 LEU CD1 C 13 25.631 0.05 . 1 . . . . . . . . 6060 1 660 . 1 1 73 73 LEU CD2 C 13 22.730 0.05 . 1 . . . . . . . . 6060 1 661 . 1 1 73 73 LEU HA H 1 4.435 0.05 . 1 . . . . . . . . 6060 1 662 . 1 1 73 73 LEU HB2 H 1 1.661 0.05 . 2 . . . . . . . . 6060 1 663 . 1 1 73 73 LEU HB3 H 1 1.493 0.05 . 2 . . . . . . . . 6060 1 664 . 1 1 73 73 LEU HD11 H 1 0.633 0.05 . 1 . . . . . . . . 6060 1 665 . 1 1 73 73 LEU HD12 H 1 0.633 0.05 . 1 . . . . . . . . 6060 1 666 . 1 1 73 73 LEU HD13 H 1 0.633 0.05 . 1 . . . . . . . . 6060 1 667 . 1 1 73 73 LEU HD21 H 1 0.717 0.05 . 2 . . . . . . . . 6060 1 668 . 1 1 73 73 LEU HD22 H 1 0.717 0.05 . 2 . . . . . . . . 6060 1 669 . 1 1 73 73 LEU HD23 H 1 0.717 0.05 . 2 . . . . . . . . 6060 1 670 . 1 1 73 73 LEU H H 1 8.201 0.05 . 1 . . . . . . . . 6060 1 671 . 1 1 73 73 LEU N N 15 124.638 0.05 . 1 . . . . . . . . 6060 1 672 . 1 1 74 74 GLU CA C 13 58.448 0.05 . 1 . . . . . . . . 6060 1 673 . 1 1 74 74 GLU CB C 13 29.159 0.05 . 1 . . . . . . . . 6060 1 674 . 1 1 74 74 GLU CG C 13 35.748 0.05 . 1 . . . . . . . . 6060 1 675 . 1 1 74 74 GLU HA H 1 4.028 0.05 . 1 . . . . . . . . 6060 1 676 . 1 1 74 74 GLU HB2 H 1 1.942 0.05 . 2 . . . . . . . . 6060 1 677 . 1 1 74 74 GLU HB3 H 1 1.869 0.05 . 2 . . . . . . . . 6060 1 678 . 1 1 74 74 GLU HG2 H 1 2.191 0.05 . 1 . . . . . . . . 6060 1 679 . 1 1 74 74 GLU HG3 H 1 2.191 0.05 . 1 . . . . . . . . 6060 1 680 . 1 1 74 74 GLU H H 1 8.300 0.05 . 1 . . . . . . . . 6060 1 681 . 1 1 74 74 GLU N N 15 123.096 0.05 . 1 . . . . . . . . 6060 1 682 . 1 1 75 75 GLY CA C 13 45.460 0.05 . 1 . . . . . . . . 6060 1 683 . 1 1 75 75 GLY HA2 H 1 4.186 0.05 . 2 . . . . . . . . 6060 1 684 . 1 1 75 75 GLY HA3 H 1 3.647 0.05 . 2 . . . . . . . . 6060 1 685 . 1 1 75 75 GLY H H 1 9.112 0.05 . 1 . . . . . . . . 6060 1 686 . 1 1 75 75 GLY N N 15 115.309 0.05 . 1 . . . . . . . . 6060 1 687 . 1 1 76 76 ALA CA C 13 52.723 0.05 . 1 . . . . . . . . 6060 1 688 . 1 1 76 76 ALA CB C 13 19.459 0.05 . 1 . . . . . . . . 6060 1 689 . 1 1 76 76 ALA HA H 1 4.499 0.05 . 1 . . . . . . . . 6060 1 690 . 1 1 76 76 ALA HB1 H 1 1.426 0.05 . 1 . . . . . . . . 6060 1 691 . 1 1 76 76 ALA HB2 H 1 1.426 0.05 . 1 . . . . . . . . 6060 1 692 . 1 1 76 76 ALA HB3 H 1 1.426 0.05 . 1 . . . . . . . . 6060 1 693 . 1 1 76 76 ALA H H 1 7.954 0.05 . 1 . . . . . . . . 6060 1 694 . 1 1 76 76 ALA N N 15 122.162 0.05 . 1 . . . . . . . . 6060 1 695 . 1 1 77 77 THR CA C 13 61.317 0.05 . 1 . . . . . . . . 6060 1 696 . 1 1 77 77 THR CB C 13 71.514 0.05 . 1 . . . . . . . . 6060 1 697 . 1 1 77 77 THR CG2 C 13 22.152 0.05 . 1 . . . . . . . . 6060 1 698 . 1 1 77 77 THR HA H 1 4.437 0.05 . 1 . . . . . . . . 6060 1 699 . 1 1 77 77 THR HB H 1 4.631 0.05 . 1 . . . . . . . . 6060 1 700 . 1 1 77 77 THR HG21 H 1 1.322 0.05 . 1 . . . . . . . . 6060 1 701 . 1 1 77 77 THR HG22 H 1 1.322 0.05 . 1 . . . . . . . . 6060 1 702 . 1 1 77 77 THR HG23 H 1 1.322 0.05 . 1 . . . . . . . . 6060 1 703 . 1 1 77 77 THR H H 1 8.361 0.05 . 1 . . . . . . . . 6060 1 704 . 1 1 77 77 THR N N 15 112.295 0.05 . 1 . . . . . . . . 6060 1 705 . 1 1 78 78 HIS CA C 13 62.180 0.05 . 1 . . . . . . . . 6060 1 706 . 1 1 78 78 HIS CB C 13 29.178 0.05 . 1 . . . . . . . . 6060 1 707 . 1 1 78 78 HIS HA H 1 3.947 0.05 . 1 . . . . . . . . 6060 1 708 . 1 1 78 78 HIS HB2 H 1 3.496 0.05 . 2 . . . . . . . . 6060 1 709 . 1 1 78 78 HIS HB3 H 1 3.246 0.05 . 2 . . . . . . . . 6060 1 710 . 1 1 78 78 HIS HD2 H 1 6.652 0.05 . 2 . . . . . . . . 6060 1 711 . 1 1 78 78 HIS H H 1 9.199 0.05 . 1 . . . . . . . . 6060 1 712 . 1 1 78 78 HIS N N 15 121.591 0.05 . 1 . . . . . . . . 6060 1 713 . 1 1 78 78 HIS CE1 C 13 138.848 0.05 . 1 . . . . . . . . 6060 1 714 . 1 1 78 78 HIS HE1 H 1 7.336 0.05 . 1 . . . . . . . . 6060 1 715 . 1 1 78 78 HIS NE2 N 15 169.555 0.05 . 1 . . . . . . . . 6060 1 716 . 1 1 78 78 HIS CD2 C 13 117.416 0.05 . 1 . . . . . . . . 6060 1 717 . 1 1 79 79 LYS CA C 13 59.562 0.05 . 1 . . . . . . . . 6060 1 718 . 1 1 79 79 LYS CB C 13 33.009 0.05 . 1 . . . . . . . . 6060 1 719 . 1 1 79 79 LYS CD C 13 29.599 0.05 . 1 . . . . . . . . 6060 1 720 . 1 1 79 79 LYS CE C 13 42.176 0.05 . 1 . . . . . . . . 6060 1 721 . 1 1 79 79 LYS CG C 13 24.935 0.05 . 1 . . . . . . . . 6060 1 722 . 1 1 79 79 LYS HA H 1 3.922 0.05 . 1 . . . . . . . . 6060 1 723 . 1 1 79 79 LYS HB2 H 1 1.975 0.05 . 2 . . . . . . . . 6060 1 724 . 1 1 79 79 LYS HB3 H 1 1.714 0.05 . 2 . . . . . . . . 6060 1 725 . 1 1 79 79 LYS HD2 H 1 1.731 0.05 . 2 . . . . . . . . 6060 1 726 . 1 1 79 79 LYS HD3 H 1 1.668 0.05 . 2 . . . . . . . . 6060 1 727 . 1 1 79 79 LYS HE2 H 1 3.005 0.05 . 1 . . . . . . . . 6060 1 728 . 1 1 79 79 LYS HE3 H 1 3.005 0.05 . 1 . . . . . . . . 6060 1 729 . 1 1 79 79 LYS HG2 H 1 1.505 0.05 . 2 . . . . . . . . 6060 1 730 . 1 1 79 79 LYS HG3 H 1 1.378 0.05 . 2 . . . . . . . . 6060 1 731 . 1 1 79 79 LYS H H 1 8.707 0.05 . 1 . . . . . . . . 6060 1 732 . 1 1 79 79 LYS N N 15 115.771 0.05 . 1 . . . . . . . . 6060 1 733 . 1 1 80 80 GLN CA C 13 58.513 0.05 . 1 . . . . . . . . 6060 1 734 . 1 1 80 80 GLN CB C 13 28.656 0.05 . 1 . . . . . . . . 6060 1 735 . 1 1 80 80 GLN CG C 13 34.064 0.05 . 1 . . . . . . . . 6060 1 736 . 1 1 80 80 GLN HA H 1 4.034 0.05 . 1 . . . . . . . . 6060 1 737 . 1 1 80 80 GLN HB2 H 1 2.235 0.05 . 2 . . . . . . . . 6060 1 738 . 1 1 80 80 GLN HB3 H 1 1.992 0.05 . 2 . . . . . . . . 6060 1 739 . 1 1 80 80 GLN HE21 H 1 7.489 0.05 . 2 . . . . . . . . 6060 1 740 . 1 1 80 80 GLN HE22 H 1 6.814 0.05 . 2 . . . . . . . . 6060 1 741 . 1 1 80 80 GLN HG2 H 1 2.398 0.05 . 1 . . . . . . . . 6060 1 742 . 1 1 80 80 GLN HG3 H 1 2.398 0.05 . 1 . . . . . . . . 6060 1 743 . 1 1 80 80 GLN H H 1 7.664 0.05 . 1 . . . . . . . . 6060 1 744 . 1 1 80 80 GLN N N 15 117.593 0.05 . 1 . . . . . . . . 6060 1 745 . 1 1 81 81 ALA CA C 13 55.332 0.05 . 1 . . . . . . . . 6060 1 746 . 1 1 81 81 ALA CB C 13 18.957 0.05 . 1 . . . . . . . . 6060 1 747 . 1 1 81 81 ALA HA H 1 3.840 0.05 . 1 . . . . . . . . 6060 1 748 . 1 1 81 81 ALA HB1 H 1 1.314 0.05 . 1 . . . . . . . . 6060 1 749 . 1 1 81 81 ALA HB2 H 1 1.314 0.05 . 1 . . . . . . . . 6060 1 750 . 1 1 81 81 ALA HB3 H 1 1.314 0.05 . 1 . . . . . . . . 6060 1 751 . 1 1 81 81 ALA H H 1 8.528 0.05 . 1 . . . . . . . . 6060 1 752 . 1 1 81 81 ALA N N 15 123.096 0.05 . 1 . . . . . . . . 6060 1 753 . 1 1 82 82 VAL CA C 13 67.451 0.05 . 1 . . . . . . . . 6060 1 754 . 1 1 82 82 VAL CB C 13 31.647 0.05 . 1 . . . . . . . . 6060 1 755 . 1 1 82 82 VAL CG1 C 13 23.345 0.05 . 1 . . . . . . . . 6060 1 756 . 1 1 82 82 VAL CG2 C 13 21.556 0.05 . 1 . . . . . . . . 6060 1 757 . 1 1 82 82 VAL HA H 1 3.224 0.05 . 1 . . . . . . . . 6060 1 758 . 1 1 82 82 VAL HB H 1 2.044 0.05 . 1 . . . . . . . . 6060 1 759 . 1 1 82 82 VAL HG11 H 1 0.553 0.05 . 1 . . . . . . . . 6060 1 760 . 1 1 82 82 VAL HG12 H 1 0.553 0.05 . 1 . . . . . . . . 6060 1 761 . 1 1 82 82 VAL HG13 H 1 0.553 0.05 . 1 . . . . . . . . 6060 1 762 . 1 1 82 82 VAL HG21 H 1 0.797 0.05 . 1 . . . . . . . . 6060 1 763 . 1 1 82 82 VAL HG22 H 1 0.797 0.05 . 1 . . . . . . . . 6060 1 764 . 1 1 82 82 VAL HG23 H 1 0.797 0.05 . 1 . . . . . . . . 6060 1 765 . 1 1 82 82 VAL H H 1 8.363 0.05 . 1 . . . . . . . . 6060 1 766 . 1 1 82 82 VAL N N 15 118.084 0.05 . 1 . . . . . . . . 6060 1 767 . 1 1 83 83 GLU CA C 13 59.839 0.05 . 1 . . . . . . . . 6060 1 768 . 1 1 83 83 GLU CB C 13 29.016 0.05 . 1 . . . . . . . . 6060 1 769 . 1 1 83 83 GLU CG C 13 36.711 0.05 . 1 . . . . . . . . 6060 1 770 . 1 1 83 83 GLU HA H 1 3.920 0.05 . 1 . . . . . . . . 6060 1 771 . 1 1 83 83 GLU HB2 H 1 2.106 0.05 . 2 . . . . . . . . 6060 1 772 . 1 1 83 83 GLU HB3 H 1 2.015 0.05 . 2 . . . . . . . . 6060 1 773 . 1 1 83 83 GLU HG2 H 1 2.418 0.05 . 2 . . . . . . . . 6060 1 774 . 1 1 83 83 GLU HG3 H 1 2.280 0.05 . 2 . . . . . . . . 6060 1 775 . 1 1 83 83 GLU H H 1 8.379 0.05 . 1 . . . . . . . . 6060 1 776 . 1 1 83 83 GLU N N 15 119.241 0.05 . 1 . . . . . . . . 6060 1 777 . 1 1 84 84 THR CA C 13 66.821 0.05 . 1 . . . . . . . . 6060 1 778 . 1 1 84 84 THR CB C 13 68.248 0.05 . 1 . . . . . . . . 6060 1 779 . 1 1 84 84 THR CG2 C 13 21.480 0.05 . 1 . . . . . . . . 6060 1 780 . 1 1 84 84 THR HA H 1 3.894 0.05 . 1 . . . . . . . . 6060 1 781 . 1 1 84 84 THR HB H 1 4.214 0.05 . 1 . . . . . . . . 6060 1 782 . 1 1 84 84 THR HG21 H 1 1.061 0.05 . 1 . . . . . . . . 6060 1 783 . 1 1 84 84 THR HG22 H 1 1.061 0.05 . 1 . . . . . . . . 6060 1 784 . 1 1 84 84 THR HG23 H 1 1.061 0.05 . 1 . . . . . . . . 6060 1 785 . 1 1 84 84 THR H H 1 8.045 0.05 . 1 . . . . . . . . 6060 1 786 . 1 1 84 84 THR N N 15 116.157 0.05 . 1 . . . . . . . . 6060 1 787 . 1 1 85 85 LEU CA C 13 58.545 0.05 . 1 . . . . . . . . 6060 1 788 . 1 1 85 85 LEU CB C 13 42.514 0.05 . 1 . . . . . . . . 6060 1 789 . 1 1 85 85 LEU CD1 C 13 25.687 0.05 . 1 . . . . . . . . 6060 1 790 . 1 1 85 85 LEU CD2 C 13 24.937 0.05 . 1 . . . . . . . . 6060 1 791 . 1 1 85 85 LEU CG C 13 28.146 0.05 . 1 . . . . . . . . 6060 1 792 . 1 1 85 85 LEU HA H 1 3.812 0.05 . 1 . . . . . . . . 6060 1 793 . 1 1 85 85 LEU HB2 H 1 2.043 0.05 . 2 . . . . . . . . 6060 1 794 . 1 1 85 85 LEU HB3 H 1 1.184 0.05 . 2 . . . . . . . . 6060 1 795 . 1 1 85 85 LEU HD11 H 1 0.666 0.05 . 1 . . . . . . . . 6060 1 796 . 1 1 85 85 LEU HD12 H 1 0.666 0.05 . 1 . . . . . . . . 6060 1 797 . 1 1 85 85 LEU HD13 H 1 0.666 0.05 . 1 . . . . . . . . 6060 1 798 . 1 1 85 85 LEU HD21 H 1 0.668 0.05 . 2 . . . . . . . . 6060 1 799 . 1 1 85 85 LEU HD22 H 1 0.668 0.05 . 2 . . . . . . . . 6060 1 800 . 1 1 85 85 LEU HD23 H 1 0.668 0.05 . 2 . . . . . . . . 6060 1 801 . 1 1 85 85 LEU HG H 1 1.542 0.05 . 1 . . . . . . . . 6060 1 802 . 1 1 85 85 LEU H H 1 8.074 0.05 . 1 . . . . . . . . 6060 1 803 . 1 1 85 85 LEU N N 15 119.878 0.05 . 1 . . . . . . . . 6060 1 804 . 1 1 86 86 ARG CA C 13 58.697 0.05 . 1 . . . . . . . . 6060 1 805 . 1 1 86 86 ARG CB C 13 31.164 0.05 . 1 . . . . . . . . 6060 1 806 . 1 1 86 86 ARG CD C 13 43.817 0.05 . 1 . . . . . . . . 6060 1 807 . 1 1 86 86 ARG CG C 13 28.198 0.05 . 1 . . . . . . . . 6060 1 808 . 1 1 86 86 ARG HA H 1 4.264 0.05 . 1 . . . . . . . . 6060 1 809 . 1 1 86 86 ARG HB2 H 1 1.869 0.05 . 1 . . . . . . . . 6060 1 810 . 1 1 86 86 ARG HB3 H 1 1.869 0.05 . 1 . . . . . . . . 6060 1 811 . 1 1 86 86 ARG HD2 H 1 3.133 0.05 . 1 . . . . . . . . 6060 1 812 . 1 1 86 86 ARG HD3 H 1 3.133 0.05 . 1 . . . . . . . . 6060 1 813 . 1 1 86 86 ARG HE H 1 7.177 0.05 . 1 . . . . . . . . 6060 1 814 . 1 1 86 86 ARG HG2 H 1 1.891 0.05 . 2 . . . . . . . . 6060 1 815 . 1 1 86 86 ARG HG3 H 1 1.696 0.05 . 2 . . . . . . . . 6060 1 816 . 1 1 86 86 ARG H H 1 8.589 0.05 . 1 . . . . . . . . 6060 1 817 . 1 1 86 86 ARG N N 15 118.470 0.05 . 1 . . . . . . . . 6060 1 818 . 1 1 86 86 ARG NE N 15 121.692 0.05 . 1 . . . . . . . . 6060 1 819 . 1 1 87 87 ASN CA C 13 52.723 0.05 . 1 . . . . . . . . 6060 1 820 . 1 1 87 87 ASN CB C 13 36.737 0.05 . 1 . . . . . . . . 6060 1 821 . 1 1 87 87 ASN HA H 1 4.987 0.05 . 1 . . . . . . . . 6060 1 822 . 1 1 87 87 ASN HB2 H 1 2.967 0.05 . 2 . . . . . . . . 6060 1 823 . 1 1 87 87 ASN HB3 H 1 2.818 0.05 . 2 . . . . . . . . 6060 1 824 . 1 1 87 87 ASN HD22 H 1 6.878 0.05 . 2 . . . . . . . . 6060 1 825 . 1 1 87 87 ASN H H 1 7.986 0.05 . 1 . . . . . . . . 6060 1 826 . 1 1 87 87 ASN N N 15 120.783 0.05 . 1 . . . . . . . . 6060 1 827 . 1 1 88 88 THR CA C 13 59.916 0.05 . 1 . . . . . . . . 6060 1 828 . 1 1 88 88 THR CB C 13 72.7157 0.05 . 1 . . . . . . . . 6060 1 829 . 1 1 88 88 THR CG2 C 13 22.519 0.05 . 1 . . . . . . . . 6060 1 830 . 1 1 88 88 THR HA H 1 4.466 0.05 . 1 . . . . . . . . 6060 1 831 . 1 1 88 88 THR HB H 1 4.292 0.05 . 1 . . . . . . . . 6060 1 832 . 1 1 88 88 THR HG21 H 1 1.211 0.05 . 1 . . . . . . . . 6060 1 833 . 1 1 88 88 THR HG22 H 1 1.211 0.05 . 1 . . . . . . . . 6060 1 834 . 1 1 88 88 THR HG23 H 1 1.211 0.05 . 1 . . . . . . . . 6060 1 835 . 1 1 88 88 THR H H 1 7.727 0.05 . 1 . . . . . . . . 6060 1 836 . 1 1 88 88 THR N N 15 109.883 0.05 . 1 . . . . . . . . 6060 1 837 . 1 1 89 89 GLY CA C 13 44.090 0.05 . 1 . . . . . . . . 6060 1 838 . 1 1 89 89 GLY HA2 H 1 4.365 0.05 . 2 . . . . . . . . 6060 1 839 . 1 1 89 89 GLY HA3 H 1 3.785 0.05 . 2 . . . . . . . . 6060 1 840 . 1 1 89 89 GLY H H 1 8.483 0.05 . 1 . . . . . . . . 6060 1 841 . 1 1 89 89 GLY N N 15 109.603 0.05 . 1 . . . . . . . . 6060 1 842 . 1 1 90 90 GLN CA C 13 58.521 0.05 . 1 . . . . . . . . 6060 1 843 . 1 1 90 90 GLN CB C 13 29.034 0.05 . 1 . . . . . . . . 6060 1 844 . 1 1 90 90 GLN CG C 13 33.866 0.05 . 1 . . . . . . . . 6060 1 845 . 1 1 90 90 GLN HA H 1 3.987 0.05 . 1 . . . . . . . . 6060 1 846 . 1 1 90 90 GLN HB2 H 1 2.080 0.05 . 1 . . . . . . . . 6060 1 847 . 1 1 90 90 GLN HB3 H 1 2.080 0.05 . 1 . . . . . . . . 6060 1 848 . 1 1 90 90 GLN HE21 H 1 7.435 0.05 . 2 . . . . . . . . 6060 1 849 . 1 1 90 90 GLN HE22 H 1 6.919 0.05 . 2 . . . . . . . . 6060 1 850 . 1 1 90 90 GLN HG2 H 1 2.457 0.05 . 1 . . . . . . . . 6060 1 851 . 1 1 90 90 GLN HG3 H 1 2.457 0.05 . 1 . . . . . . . . 6060 1 852 . 1 1 90 90 GLN H H 1 8.233 0.05 . 1 . . . . . . . . 6060 1 853 . 1 1 90 90 GLN N N 15 117.699 0.05 . 1 . . . . . . . . 6060 1 854 . 1 1 91 91 VAL CA C 13 61.273 0.05 . 1 . . . . . . . . 6060 1 855 . 1 1 91 91 VAL CB C 13 33.122 0.05 . 1 . . . . . . . . 6060 1 856 . 1 1 91 91 VAL CG1 C 13 21.243 0.05 . 1 . . . . . . . . 6060 1 857 . 1 1 91 91 VAL CG2 C 13 21.247 0.05 . 1 . . . . . . . . 6060 1 858 . 1 1 91 91 VAL HA H 1 4.668 0.05 . 1 . . . . . . . . 6060 1 859 . 1 1 91 91 VAL HB H 1 1.837 0.05 . 1 . . . . . . . . 6060 1 860 . 1 1 91 91 VAL HG11 H 1 0.864 0.05 . 1 . . . . . . . . 6060 1 861 . 1 1 91 91 VAL HG12 H 1 0.864 0.05 . 1 . . . . . . . . 6060 1 862 . 1 1 91 91 VAL HG13 H 1 0.864 0.05 . 1 . . . . . . . . 6060 1 863 . 1 1 91 91 VAL HG21 H 1 0.684 0.05 . 1 . . . . . . . . 6060 1 864 . 1 1 91 91 VAL HG22 H 1 0.684 0.05 . 1 . . . . . . . . 6060 1 865 . 1 1 91 91 VAL HG23 H 1 0.684 0.05 . 1 . . . . . . . . 6060 1 866 . 1 1 91 91 VAL H H 1 7.759 0.05 . 1 . . . . . . . . 6060 1 867 . 1 1 91 91 VAL N N 15 116.166 0.05 . 1 . . . . . . . . 6060 1 868 . 1 1 92 92 VAL CA C 13 61.012 0.05 . 1 . . . . . . . . 6060 1 869 . 1 1 92 92 VAL CB C 13 34.948 0.05 . 1 . . . . . . . . 6060 1 870 . 1 1 92 92 VAL CG1 C 13 22.801 0.05 . 1 . . . . . . . . 6060 1 871 . 1 1 92 92 VAL CG2 C 13 22.421 0.05 . 1 . . . . . . . . 6060 1 872 . 1 1 92 92 VAL HA H 1 4.433 0.05 . 1 . . . . . . . . 6060 1 873 . 1 1 92 92 VAL HB H 1 1.859 0.05 . 1 . . . . . . . . 6060 1 874 . 1 1 92 92 VAL HG11 H 1 0.924 0.05 . 1 . . . . . . . . 6060 1 875 . 1 1 92 92 VAL HG12 H 1 0.924 0.05 . 1 . . . . . . . . 6060 1 876 . 1 1 92 92 VAL HG13 H 1 0.924 0.05 . 1 . . . . . . . . 6060 1 877 . 1 1 92 92 VAL HG21 H 1 0.867 0.05 . 2 . . . . . . . . 6060 1 878 . 1 1 92 92 VAL HG22 H 1 0.867 0.05 . 2 . . . . . . . . 6060 1 879 . 1 1 92 92 VAL HG23 H 1 0.867 0.05 . 2 . . . . . . . . 6060 1 880 . 1 1 92 92 VAL H H 1 9.071 0.05 . 1 . . . . . . . . 6060 1 881 . 1 1 92 92 VAL N N 15 128.445 0.05 . 1 . . . . . . . . 6060 1 882 . 1 1 93 93 HIS CA C 13 55.643 0.05 . 1 . . . . . . . . 6060 1 883 . 1 1 93 93 HIS CB C 13 30.873 0.05 . 1 . . . . . . . . 6060 1 884 . 1 1 93 93 HIS HA H 1 5.030 0.05 . 1 . . . . . . . . 6060 1 885 . 1 1 93 93 HIS HB2 H 1 3.203 0.05 . 2 . . . . . . . . 6060 1 886 . 1 1 93 93 HIS HB3 H 1 3.159 0.05 . 2 . . . . . . . . 6060 1 887 . 1 1 93 93 HIS HD1 H 1 0.003 0.05 . 1 . . . . . . . . 6060 1 888 . 1 1 93 93 HIS HD2 H 1 7.058 0.05 . 2 . . . . . . . . 6060 1 889 . 1 1 93 93 HIS H H 1 8.843 0.05 . 1 . . . . . . . . 6060 1 890 . 1 1 93 93 HIS N N 15 126.160 0.05 . 1 . . . . . . . . 6060 1 891 . 1 1 93 93 HIS ND1 N 15 211.448 0.05 . 1 . . . . . . . . 6060 1 892 . 1 1 93 93 HIS CE1 C 13 137.275 0.05 . 1 . . . . . . . . 6060 1 893 . 1 1 93 93 HIS HE1 H 1 7.921 0.05 . 1 . . . . . . . . 6060 1 894 . 1 1 93 93 HIS NE2 N 15 173.883 0.05 . 1 . . . . . . . . 6060 1 895 . 1 1 93 93 HIS CD2 C 13 118.478 0.05 . 1 . . . . . . . . 6060 1 896 . 1 1 94 94 LEU CA C 13 53.485 0.05 . 1 . . . . . . . . 6060 1 897 . 1 1 94 94 LEU CB C 13 45.306 0.05 . 1 . . . . . . . . 6060 1 898 . 1 1 94 94 LEU CD1 C 13 25.184 0.05 . 1 . . . . . . . . 6060 1 899 . 1 1 94 94 LEU CD2 C 13 25.184 0.05 . 1 . . . . . . . . 6060 1 900 . 1 1 94 94 LEU CG C 13 26.061 0.05 . 1 . . . . . . . . 6060 1 901 . 1 1 94 94 LEU HA H 1 5.007 0.05 . 1 . . . . . . . . 6060 1 902 . 1 1 94 94 LEU HB2 H 1 1.642 0.05 . 2 . . . . . . . . 6060 1 903 . 1 1 94 94 LEU HB3 H 1 1.041 0.05 . 2 . . . . . . . . 6060 1 904 . 1 1 94 94 LEU HD11 H 1 0.717 0.05 . 1 . . . . . . . . 6060 1 905 . 1 1 94 94 LEU HD12 H 1 0.717 0.05 . 1 . . . . . . . . 6060 1 906 . 1 1 94 94 LEU HD13 H 1 0.717 0.05 . 1 . . . . . . . . 6060 1 907 . 1 1 94 94 LEU HD21 H 1 0.717 0.05 . 1 . . . . . . . . 6060 1 908 . 1 1 94 94 LEU HD22 H 1 0.717 0.05 . 1 . . . . . . . . 6060 1 909 . 1 1 94 94 LEU HD23 H 1 0.717 0.05 . 1 . . . . . . . . 6060 1 910 . 1 1 94 94 LEU HG H 1 0.636 0.05 . 1 . . . . . . . . 6060 1 911 . 1 1 94 94 LEU H H 1 9.080 0.05 . 1 . . . . . . . . 6060 1 912 . 1 1 94 94 LEU N N 15 126.731 0.05 . 1 . . . . . . . . 6060 1 913 . 1 1 95 95 LEU CA C 13 53.875 0.05 . 1 . . . . . . . . 6060 1 914 . 1 1 95 95 LEU CB C 13 44.651 0.05 . 1 . . . . . . . . 6060 1 915 . 1 1 95 95 LEU CD1 C 13 25.663 0.05 . 1 . . . . . . . . 6060 1 916 . 1 1 95 95 LEU CD2 C 13 23.282 0.05 . 1 . . . . . . . . 6060 1 917 . 1 1 95 95 LEU CG C 13 27.730 0.05 . 1 . . . . . . . . 6060 1 918 . 1 1 95 95 LEU HA H 1 4.770 0.05 . 1 . . . . . . . . 6060 1 919 . 1 1 95 95 LEU HB2 H 1 1.744 0.05 . 2 . . . . . . . . 6060 1 920 . 1 1 95 95 LEU HB3 H 1 1.319 0.05 . 2 . . . . . . . . 6060 1 921 . 1 1 95 95 LEU HD11 H 1 0.802 0.05 . 1 . . . . . . . . 6060 1 922 . 1 1 95 95 LEU HD12 H 1 0.802 0.05 . 1 . . . . . . . . 6060 1 923 . 1 1 95 95 LEU HD13 H 1 0.802 0.05 . 1 . . . . . . . . 6060 1 924 . 1 1 95 95 LEU HD21 H 1 0.856 0.05 . 2 . . . . . . . . 6060 1 925 . 1 1 95 95 LEU HD22 H 1 0.856 0.05 . 2 . . . . . . . . 6060 1 926 . 1 1 95 95 LEU HD23 H 1 0.856 0.05 . 2 . . . . . . . . 6060 1 927 . 1 1 95 95 LEU HG H 1 1.323 0.05 . 1 . . . . . . . . 6060 1 928 . 1 1 95 95 LEU H H 1 8.065 0.05 . 1 . . . . . . . . 6060 1 929 . 1 1 95 95 LEU N N 15 124.161 0.05 . 1 . . . . . . . . 6060 1 930 . 1 1 96 96 LEU CA C 13 53.993 0.05 . 1 . . . . . . . . 6060 1 931 . 1 1 96 96 LEU CB C 13 45.591 0.05 . 1 . . . . . . . . 6060 1 932 . 1 1 96 96 LEU CD1 C 13 27.331 0.05 . 1 . . . . . . . . 6060 1 933 . 1 1 96 96 LEU CD2 C 13 27.391 0.05 . 1 . . . . . . . . 6060 1 934 . 1 1 96 96 LEU CG C 13 28.181 0.05 . 1 . . . . . . . . 6060 1 935 . 1 1 96 96 LEU HA H 1 5.303 0.05 . 1 . . . . . . . . 6060 1 936 . 1 1 96 96 LEU HB2 H 1 1.034 0.05 . 2 . . . . . . . . 6060 1 937 . 1 1 96 96 LEU HB3 H 1 0.203 0.05 . 2 . . . . . . . . 6060 1 938 . 1 1 96 96 LEU HD11 H 1 0.651 0.05 . 1 . . . . . . . . 6060 1 939 . 1 1 96 96 LEU HD12 H 1 0.651 0.05 . 1 . . . . . . . . 6060 1 940 . 1 1 96 96 LEU HD13 H 1 0.651 0.05 . 1 . . . . . . . . 6060 1 941 . 1 1 96 96 LEU HD21 H 1 0.447 0.05 . 2 . . . . . . . . 6060 1 942 . 1 1 96 96 LEU HD22 H 1 0.447 0.05 . 2 . . . . . . . . 6060 1 943 . 1 1 96 96 LEU HD23 H 1 0.447 0.05 . 2 . . . . . . . . 6060 1 944 . 1 1 96 96 LEU HG H 1 1.203 0.05 . 1 . . . . . . . . 6060 1 945 . 1 1 96 96 LEU H H 1 8.951 0.05 . 1 . . . . . . . . 6060 1 946 . 1 1 96 96 LEU N N 15 127.588 0.05 . 1 . . . . . . . . 6060 1 947 . 1 1 97 97 GLU CA C 13 53.993 0.05 . 1 . . . . . . . . 6060 1 948 . 1 1 97 97 GLU CB C 13 36.863 0.05 . 1 . . . . . . . . 6060 1 949 . 1 1 97 97 GLU CG C 13 34.055 0.05 . 1 . . . . . . . . 6060 1 950 . 1 1 97 97 GLU HA H 1 4.952 0.05 . 1 . . . . . . . . 6060 1 951 . 1 1 97 97 GLU HB2 H 1 2.010 0.05 . 1 . . . . . . . . 6060 1 952 . 1 1 97 97 GLU HB3 H 1 2.010 0.05 . 1 . . . . . . . . 6060 1 953 . 1 1 97 97 GLU HG2 H 1 2.006 0.05 . 2 . . . . . . . . 6060 1 954 . 1 1 97 97 GLU HG3 H 1 1.852 0.05 . 2 . . . . . . . . 6060 1 955 . 1 1 97 97 GLU H H 1 8.995 0.05 . 1 . . . . . . . . 6060 1 956 . 1 1 97 97 GLU N N 15 119.241 0.05 . 1 . . . . . . . . 6060 1 957 . 1 1 98 98 LYS CA C 13 56.278 0.05 . 1 . . . . . . . . 6060 1 958 . 1 1 98 98 LYS CB C 13 32.228 0.05 . 1 . . . . . . . . 6060 1 959 . 1 1 98 98 LYS CD C 13 28.847 0.05 . 1 . . . . . . . . 6060 1 960 . 1 1 98 98 LYS CE C 13 41.957 0.05 . 1 . . . . . . . . 6060 1 961 . 1 1 98 98 LYS CG C 13 23.776 0.05 . 1 . . . . . . . . 6060 1 962 . 1 1 98 98 LYS HA H 1 4.441 0.05 . 1 . . . . . . . . 6060 1 963 . 1 1 98 98 LYS HB2 H 1 2.277 0.05 . 2 . . . . . . . . 6060 1 964 . 1 1 98 98 LYS HB3 H 1 1.628 0.05 . 2 . . . . . . . . 6060 1 965 . 1 1 98 98 LYS HD2 H 1 1.838 0.05 . 2 . . . . . . . . 6060 1 966 . 1 1 98 98 LYS HD3 H 1 1.392 0.05 . 2 . . . . . . . . 6060 1 967 . 1 1 98 98 LYS HE2 H 1 2.729 0.05 . 1 . . . . . . . . 6060 1 968 . 1 1 98 98 LYS HE3 H 1 2.729 0.05 . 1 . . . . . . . . 6060 1 969 . 1 1 98 98 LYS HG2 H 1 1.631 0.05 . 2 . . . . . . . . 6060 1 970 . 1 1 98 98 LYS HG3 H 1 1.262 0.05 . 2 . . . . . . . . 6060 1 971 . 1 1 98 98 LYS H H 1 9.176 0.05 . 1 . . . . . . . . 6060 1 972 . 1 1 98 98 LYS N N 15 128.445 0.05 . 1 . . . . . . . . 6060 1 973 . 1 1 99 99 GLY CA C 13 45.501 0.05 . 1 . . . . . . . . 6060 1 974 . 1 1 99 99 GLY HA2 H 1 4.316 0.05 . 2 . . . . . . . . 6060 1 975 . 1 1 99 99 GLY HA3 H 1 3.845 0.05 . 2 . . . . . . . . 6060 1 976 . 1 1 99 99 GLY H H 1 9.561 0.05 . 1 . . . . . . . . 6060 1 977 . 1 1 100 100 GLN CA C 13 55.584 0.05 . 1 . . . . . . . . 6060 1 978 . 1 1 100 100 GLN CB C 13 30.070 0.05 . 1 . . . . . . . . 6060 1 979 . 1 1 100 100 GLN CG C 13 33.675 0.05 . 1 . . . . . . . . 6060 1 980 . 1 1 100 100 GLN HA H 1 4.321 0.05 . 1 . . . . . . . . 6060 1 981 . 1 1 100 100 GLN HB2 H 1 2.113 0.05 . 2 . . . . . . . . 6060 1 982 . 1 1 100 100 GLN HB3 H 1 1.918 0.05 . 2 . . . . . . . . 6060 1 983 . 1 1 100 100 GLN HG2 H 1 2.378 0.05 . 1 . . . . . . . . 6060 1 984 . 1 1 100 100 GLN HG3 H 1 2.378 0.05 . 1 . . . . . . . . 6060 1 985 . 1 1 100 100 GLN H H 1 8.243 0.05 . 1 . . . . . . . . 6060 1 986 . 1 1 100 100 GLN N N 15 117.593 0.05 . 1 . . . . . . . . 6060 1 987 . 1 1 101 101 VAL CA C 13 60.010 0.05 . 1 . . . . . . . . 6060 1 988 . 1 1 101 101 VAL CB C 13 32.546 0.05 . 1 . . . . . . . . 6060 1 989 . 1 1 101 101 VAL CG1 C 13 21.220 0.05 . 1 . . . . . . . . 6060 1 990 . 1 1 101 101 VAL CG2 C 13 20.493 0.05 . 1 . . . . . . . . 6060 1 991 . 1 1 101 101 VAL HA H 1 4.376 0.05 . 1 . . . . . . . . 6060 1 992 . 1 1 101 101 VAL HB H 1 2.092 0.05 . 1 . . . . . . . . 6060 1 993 . 1 1 101 101 VAL HG11 H 1 0.967 0.05 . 1 . . . . . . . . 6060 1 994 . 1 1 101 101 VAL HG12 H 1 0.967 0.05 . 1 . . . . . . . . 6060 1 995 . 1 1 101 101 VAL HG13 H 1 0.967 0.05 . 1 . . . . . . . . 6060 1 996 . 1 1 101 101 VAL HG21 H 1 0.925 0.05 . 1 . . . . . . . . 6060 1 997 . 1 1 101 101 VAL HG22 H 1 0.925 0.05 . 1 . . . . . . . . 6060 1 998 . 1 1 101 101 VAL HG23 H 1 0.925 0.05 . 1 . . . . . . . . 6060 1 999 . 1 1 101 101 VAL H H 1 8.179 0.05 . 1 . . . . . . . . 6060 1 1000 . 1 1 102 102 PRO CA C 13 62.737 0.05 . 1 . . . . . . . . 6060 1 1001 . 1 1 102 102 PRO CB C 13 32.546 0.05 . 1 . . . . . . . . 6060 1 1002 . 1 1 102 102 PRO CD C 13 50.746 0.05 . 1 . . . . . . . . 6060 1 1003 . 1 1 102 102 PRO CG C 13 27.268 0.05 . 1 . . . . . . . . 6060 1 1004 . 1 1 102 102 PRO HA H 1 4.410 0.05 . 1 . . . . . . . . 6060 1 1005 . 1 1 102 102 PRO HB2 H 1 2.093 0.05 . 1 . . . . . . . . 6060 1 1006 . 1 1 102 102 PRO HB3 H 1 2.093 0.05 . 1 . . . . . . . . 6060 1 1007 . 1 1 102 102 PRO HD2 H 1 3.810 0.05 . 2 . . . . . . . . 6060 1 1008 . 1 1 102 102 PRO HD3 H 1 3.631 0.05 . 2 . . . . . . . . 6060 1 1009 . 1 1 102 102 PRO HG2 H 1 1.967 0.05 . 2 . . . . . . . . 6060 1 1010 . 1 1 102 102 PRO HG3 H 1 1.879 0.05 . 2 . . . . . . . . 6060 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_NOE _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_NOE _Heteronucl_NOE_list.Entry_ID 6060 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type . _Heteronucl_NOE_list.NOE_ref_val . _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID . . 1 $sample_one . 6060 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 9 9 LYS H . . . 1 1 9 9 LYS N . . 0.11425 0.0057125 . . . . . . . . . . 6060 1 2 . 1 1 11 11 GLY H . . . 1 1 11 11 GLY N . . 0.8264 0.04132 . . . . . . . . . . 6060 1 3 . 1 1 12 12 ASP H . . . 1 1 12 12 ASP N . . 0.7169 0.035845 . . . . . . . . . . 6060 1 4 . 1 1 13 13 THR H . . . 1 1 13 13 THR N . . 0.8013 0.040065 . . . . . . . . . . 6060 1 5 . 1 1 14 14 PHE H . . . 1 1 14 14 PHE N . . 0.8305 0.041525 . . . . . . . . . . 6060 1 6 . 1 1 17 17 GLU H . . . 1 1 17 17 GLU N . . 0.81145 0.0405725 . . . . . . . . . . 6060 1 7 . 1 1 19 19 ALA H . . . 1 1 19 19 ALA N . . 0.7287 0.036435 . . . . . . . . . . 6060 1 8 . 1 1 20 20 LYS H . . . 1 1 20 20 LYS N . . 0.6787 0.033935 . . . . . . . . . . 6060 1 9 . 1 1 21 21 THR H . . . 1 1 21 21 THR N . . 0.6536 0.03268 . . . . . . . . . . 6060 1 10 . 1 1 22 22 ASP H . . . 1 1 22 22 ASP N . . 0.7315 0.036575 . . . . . . . . . . 6060 1 11 . 1 1 23 23 GLY H . . . 1 1 23 23 GLY N . . 0.7746 0.03873 . . . . . . . . . . 6060 1 12 . 1 1 24 24 SER H . . . 1 1 24 24 SER N . . 0.7249 0.036245 . . . . . . . . . . 6060 1 13 . 1 1 26 26 GLY H . . . 1 1 26 26 GLY N . . 0.6965 0.034825 . . . . . . . . . . 6060 1 14 . 1 1 27 27 ILE H . . . 1 1 27 27 ILE N . . 0.82855 0.0414275 . . . . . . . . . . 6060 1 15 . 1 1 28 28 SER H . . . 1 1 28 28 SER N . . 0.7756 0.03878 . . . . . . . . . . 6060 1 16 . 1 1 29 29 VAL H . . . 1 1 29 29 VAL N . . 0.8434 0.04217 . . . . . . . . . . 6060 1 17 . 1 1 30 30 THR H . . . 1 1 30 30 THR N . . 0.8371 0.041855 . . . . . . . . . . 6060 1 18 . 1 1 31 31 GLY H . . . 1 1 31 31 GLY N . . 0.5922 0.02961 . . . . . . . . . . 6060 1 19 . 1 1 32 32 GLY H . . . 1 1 32 32 GLY N . . 0.7716 0.03858 . . . . . . . . . . 6060 1 20 . 1 1 33 33 VAL H . . . 1 1 33 33 VAL N . . 0.7796 0.03898 . . . . . . . . . . 6060 1 21 . 1 1 34 34 ASN H . . . 1 1 34 34 ASN N . . 0.6975 0.034875 . . . . . . . . . . 6060 1 22 . 1 1 35 35 THR H . . . 1 1 35 35 THR N . . 0.7901 0.039505 . . . . . . . . . . 6060 1 23 . 1 1 36 36 SER H . . . 1 1 36 36 SER N . . 0.74475 0.0372375 . . . . . . . . . . 6060 1 24 . 1 1 37 37 VAL H . . . 1 1 37 37 VAL N . . 0.6897 0.034485 . . . . . . . . . . 6060 1 25 . 1 1 38 38 ARG H . . . 1 1 38 38 ARG N . . 0.8203 0.041015 . . . . . . . . . . 6060 1 26 . 1 1 40 40 GLY H . . . 1 1 40 40 GLY N . . 0.7514 0.03757 . . . . . . . . . . 6060 1 27 . 1 1 41 41 GLY H . . . 1 1 41 41 GLY N . . 0.7049 0.035245 . . . . . . . . . . 6060 1 28 . 1 1 42 42 ILE H . . . 1 1 42 42 ILE N . . 0.807 0.04035 . . . . . . . . . . 6060 1 29 . 1 1 43 43 TYR H . . . 1 1 43 43 TYR N . . 0.8446 0.04223 . . . . . . . . . . 6060 1 30 . 1 1 44 44 VAL H . . . 1 1 44 44 VAL N . . 0.8153 0.040765 . . . . . . . . . . 6060 1 31 . 1 1 45 45 LYS H . . . 1 1 45 45 LYS N . . 0.7534 0.03767 . . . . . . . . . . 6060 1 32 . 1 1 46 46 ALA H . . . 1 1 46 46 ALA N . . 0.716 0.0358 . . . . . . . . . . 6060 1 33 . 1 1 47 47 ILE H . . . 1 1 47 47 ILE N . . 0.7609 0.038045 . . . . . . . . . . 6060 1 34 . 1 1 48 48 ILE H . . . 1 1 48 48 ILE N . . 0.7707 0.038535 . . . . . . . . . . 6060 1 35 . 1 1 50 50 LYS H . . . 1 1 50 50 LYS N . . 0.7501 0.037505 . . . . . . . . . . 6060 1 36 . 1 1 51 51 GLY H . . . 1 1 51 51 GLY N . . 0.7698 0.03849 . . . . . . . . . . 6060 1 37 . 1 1 52 52 ALA H . . . 1 1 52 52 ALA N . . 0.7582 0.03791 . . . . . . . . . . 6060 1 38 . 1 1 53 53 ALA H . . . 1 1 53 53 ALA N . . 0.7658 0.03829 . . . . . . . . . . 6060 1 39 . 1 1 54 54 GLU H . . . 1 1 54 54 GLU N . . 0.7867 0.039335 . . . . . . . . . . 6060 1 40 . 1 1 55 55 SER H . . . 1 1 55 55 SER N . . 0.8032 0.04016 . . . . . . . . . . 6060 1 41 . 1 1 56 56 ASP H . . . 1 1 56 56 ASP N . . 0.7247 0.036235 . . . . . . . . . . 6060 1 42 . 1 1 57 57 GLY H . . . 1 1 57 57 GLY N . . 0.8019 0.040095 . . . . . . . . . . 6060 1 43 . 1 1 58 58 ARG H . . . 1 1 58 58 ARG N . . 0.7841 0.039205 . . . . . . . . . . 6060 1 44 . 1 1 60 60 HIS H . . . 1 1 60 60 HIS N . . 0.735 0.03675 . . . . . . . . . . 6060 1 45 . 1 1 61 61 LYS H . . . 1 1 61 61 LYS N . . 0.77545 0.0387725 . . . . . . . . . . 6060 1 46 . 1 1 62 62 GLY H . . . 1 1 62 62 GLY N . . 0.8167 0.040835 . . . . . . . . . . 6060 1 47 . 1 1 63 63 ASP H . . . 1 1 63 63 ASP N . . 0.7954 0.03977 . . . . . . . . . . 6060 1 48 . 1 1 64 64 ARG H . . . 1 1 64 64 ARG N . . 0.8258 0.04129 . . . . . . . . . . 6060 1 49 . 1 1 65 65 VAL H . . . 1 1 65 65 VAL N . . 0.8087 0.040435 . . . . . . . . . . 6060 1 50 . 1 1 66 66 LEU H . . . 1 1 66 66 LEU N . . 0.7537 0.037685 . . . . . . . . . . 6060 1 51 . 1 1 67 67 ALA H . . . 1 1 67 67 ALA N . . 0.775 0.03875 . . . . . . . . . . 6060 1 52 . 1 1 69 69 ASN H . . . 1 1 69 69 ASN N . . 0.7594 0.03797 . . . . . . . . . . 6060 1 53 . 1 1 70 70 GLY H . . . 1 1 70 70 GLY N . . 0.77795 0.0388975 . . . . . . . . . . 6060 1 54 . 1 1 71 71 VAL H . . . 1 1 71 71 VAL N . . 0.7811 0.039055 . . . . . . . . . . 6060 1 55 . 1 1 72 72 SER H . . . 1 1 72 72 SER N . . 0.7484 0.03742 . . . . . . . . . . 6060 1 56 . 1 1 73 73 LEU H . . . 1 1 73 73 LEU N . . 0.8234 0.04117 . . . . . . . . . . 6060 1 57 . 1 1 74 74 GLU H . . . 1 1 74 74 GLU N . . 0.7435 0.037175 . . . . . . . . . . 6060 1 58 . 1 1 75 75 GLY H . . . 1 1 75 75 GLY N . . 0.7618 0.03809 . . . . . . . . . . 6060 1 59 . 1 1 76 76 ALA H . . . 1 1 76 76 ALA N . . 0.7341 0.036705 . . . . . . . . . . 6060 1 60 . 1 1 77 77 THR H . . . 1 1 77 77 THR N . . 0.8018 0.04009 . . . . . . . . . . 6060 1 61 . 1 1 78 78 HIS H . . . 1 1 78 78 HIS N . . 0.8617 0.043085 . . . . . . . . . . 6060 1 62 . 1 1 79 79 LYS H . . . 1 1 79 79 LYS N . . 0.8399 0.041995 . . . . . . . . . . 6060 1 63 . 1 1 80 80 GLN H . . . 1 1 80 80 GLN N . . 0.7868 0.03934 . . . . . . . . . . 6060 1 64 . 1 1 81 81 ALA H . . . 1 1 81 81 ALA N . . 0.8318 0.04159 . . . . . . . . . . 6060 1 65 . 1 1 82 82 VAL H . . . 1 1 82 82 VAL N . . 0.7842 0.03921 . . . . . . . . . . 6060 1 66 . 1 1 83 83 GLU H . . . 1 1 83 83 GLU N . . 0.8492 0.04246 . . . . . . . . . . 6060 1 67 . 1 1 84 84 THR H . . . 1 1 84 84 THR N . . 0.8161 0.040805 . . . . . . . . . . 6060 1 68 . 1 1 85 85 LEU H . . . 1 1 85 85 LEU N . . 0.8242 0.04121 . . . . . . . . . . 6060 1 69 . 1 1 86 86 ARG H . . . 1 1 86 86 ARG N . . 0.77715 0.0388575 . . . . . . . . . . 6060 1 70 . 1 1 87 87 ASN H . . . 1 1 87 87 ASN N . . 0.7283 0.036415 . . . . . . . . . . 6060 1 71 . 1 1 88 88 THR H . . . 1 1 88 88 THR N . . 0.6465 0.032325 . . . . . . . . . . 6060 1 72 . 1 1 89 89 GLY H . . . 1 1 89 89 GLY N . . 0.8049 0.040245 . . . . . . . . . . 6060 1 73 . 1 1 91 91 VAL H . . . 1 1 91 91 VAL N . . 0.7602 0.03801 . . . . . . . . . . 6060 1 74 . 1 1 92 92 VAL H . . . 1 1 92 92 VAL N . . 0.7693 0.038465 . . . . . . . . . . 6060 1 75 . 1 1 94 94 LEU H . . . 1 1 94 94 LEU N . . 0.8334 0.04167 . . . . . . . . . . 6060 1 76 . 1 1 95 95 LEU H . . . 1 1 95 95 LEU N . . 0.8084 0.04042 . . . . . . . . . . 6060 1 77 . 1 1 96 96 LEU H . . . 1 1 96 96 LEU N . . 0.8357 0.041785 . . . . . . . . . . 6060 1 78 . 1 1 97 97 GLU H . . . 1 1 97 97 GLU N . . 0.8024 0.04012 . . . . . . . . . . 6060 1 79 . 1 1 98 98 LYS H . . . 1 1 98 98 LYS N . . 0.7562 0.03781 . . . . . . . . . . 6060 1 80 . 1 1 99 99 GLY H . . . 1 1 99 99 GLY N . . 0.7856 0.03928 . . . . . . . . . . 6060 1 81 . 1 1 101 101 VAL H . . . 1 1 101 101 VAL N . . 0.1843 0.009215 . . . . . . . . . . 6060 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_T1_values _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_values _Heteronucl_T1_list.Entry_ID 6060 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID . . 1 $sample_one . 6060 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 9 9 LYS N . . 1.50716 0.075358 . . . . . 6060 1 2 . 1 1 11 11 GLY N . . 1.71248 0.085624 . . . . . 6060 1 3 . 1 1 12 12 ASP N . . 1.74034 0.087017 . . . . . 6060 1 4 . 1 1 13 13 THR N . . 1.64704 0.082352 . . . . . 6060 1 5 . 1 1 14 14 PHE N . . 1.61005 0.0805025 . . . . . 6060 1 6 . 1 1 17 17 GLU N . . 1.50886 0.075443 . . . . . 6060 1 7 . 1 1 19 19 ALA N . . 1.57146 0.078573 . . . . . 6060 1 8 . 1 1 20 20 LYS N . . 1.62668 0.081334 . . . . . 6060 1 9 . 1 1 21 21 THR N . . 1.54202 0.077101 . . . . . 6060 1 10 . 1 1 22 22 ASP N . . 1.59821 0.0799105 . . . . . 6060 1 11 . 1 1 23 23 GLY N . . 1.63465 0.0817325 . . . . . 6060 1 12 . 1 1 24 24 SER N . . 1.62787 0.0813935 . . . . . 6060 1 13 . 1 1 26 26 GLY N . . 1.61134 0.080567 . . . . . 6060 1 14 . 1 1 27 27 ILE N . . 1.73958 0.086979 . . . . . 6060 1 15 . 1 1 28 28 SER N . . 1.62232 0.081116 . . . . . 6060 1 16 . 1 1 29 29 VAL N . . 1.67645 0.0838225 . . . . . 6060 1 17 . 1 1 30 30 THR N . . 1.62483 0.0812415 . . . . . 6060 1 18 . 1 1 31 31 GLY N . . 1.62986 0.081493 . . . . . 6060 1 19 . 1 1 32 32 GLY N . . 1.53539 0.0767695 . . . . . 6060 1 20 . 1 1 33 33 VAL N . . 1.71659 0.0858295 . . . . . 6060 1 21 . 1 1 34 34 ASN N . . 1.82216 0.091108 . . . . . 6060 1 22 . 1 1 36 36 SER N . . 1.69794 0.084897 . . . . . 6060 1 23 . 1 1 37 37 VAL N . . 1.71116 0.085558 . . . . . 6060 1 24 . 1 1 38 38 ARG N . . 1.73717 0.0868585 . . . . . 6060 1 25 . 1 1 40 40 GLY N . . 1.83993 0.0919965 . . . . . 6060 1 26 . 1 1 41 41 GLY N . . 1.74034 0.087017 . . . . . 6060 1 27 . 1 1 42 42 ILE N . . 1.64055 0.0820275 . . . . . 6060 1 28 . 1 1 43 43 TYR N . . 1.58743 0.0793715 . . . . . 6060 1 29 . 1 1 44 44 VAL N . . 1.60167 0.0800835 . . . . . 6060 1 30 . 1 1 45 45 LYS N . . 1.77132 0.088566 . . . . . 6060 1 31 . 1 1 46 46 ALA N . . 1.63733 0.0818665 . . . . . 6060 1 32 . 1 1 47 47 ILE N . . 1.59147 0.0795735 . . . . . 6060 1 33 . 1 1 48 48 ILE N . . 1.73145 0.0865725 . . . . . 6060 1 34 . 1 1 50 50 LYS N . . 1.56482 0.078241 . . . . . 6060 1 35 . 1 1 51 51 GLY N . . 1.69434 0.084717 . . . . . 6060 1 36 . 1 1 52 52 ALA N . . 1.63908 0.081954 . . . . . 6060 1 37 . 1 1 53 53 ALA N . . 1.58366 0.079183 . . . . . 6060 1 38 . 1 1 54 54 GLU N . . 1.66667 0.0833335 . . . . . 6060 1 39 . 1 1 55 55 SER N . . 1.57766 0.078883 . . . . . 6060 1 40 . 1 1 56 56 ASP N . . 1.61447 0.0807235 . . . . . 6060 1 41 . 1 1 57 57 GLY N . . 1.58945 0.0794725 . . . . . 6060 1 42 . 1 1 58 58 ARG N . . 1.6488 0.08244 . . . . . 6060 1 43 . 1 1 60 60 HIS N . . 1.68039 0.0840195 . . . . . 6060 1 44 . 1 1 62 62 GLY N . . 1.65604 0.082802 . . . . . 6060 1 45 . 1 1 63 63 ASP N . . 1.75562 0.087781 . . . . . 6060 1 46 . 1 1 64 64 ARG N . . 1.6276 0.08138 . . . . . 6060 1 47 . 1 1 65 65 VAL N . . 1.58818 0.079409 . . . . . 6060 1 48 . 1 1 66 66 LEU N . . 1.62364 0.081182 . . . . . 6060 1 49 . 1 1 67 67 ALA N . . 1.63239 0.0816195 . . . . . 6060 1 50 . 1 1 69 69 ASN N . . 1.716 0.0858 . . . . . 6060 1 51 . 1 1 70 70 GLY N . . 1.73551 0.0867755 . . . . . 6060 1 52 . 1 1 71 71 VAL N . . 1.66667 0.0833335 . . . . . 6060 1 53 . 1 1 73 73 LEU N . . 1.58453 0.0792265 . . . . . 6060 1 54 . 1 1 74 74 GLU N . . 1.61355 0.0806775 . . . . . 6060 1 55 . 1 1 75 75 GLY N . . 1.66694 0.083347 . . . . . 6060 1 56 . 1 1 76 76 ALA N . . 1.61381 0.0806905 . . . . . 6060 1 57 . 1 1 77 77 THR N . . 1.6621 0.083105 . . . . . 6060 1 58 . 1 1 78 78 HIS N . . 1.67392 0.083696 . . . . . 6060 1 59 . 1 1 79 79 LYS N . . 1.60449 0.0802245 . . . . . 6060 1 60 . 1 1 80 80 GLN N . . 1.6965 0.084825 . . . . . 6060 1 61 . 1 1 81 81 ALA N . . 1.6889 0.084445 . . . . . 6060 1 62 . 1 1 82 82 VAL N . . 1.62206 0.081103 . . . . . 6060 1 63 . 1 1 83 83 GLU N . . 1.66168 0.083084 . . . . . 6060 1 64 . 1 1 84 84 THR N . . 1.63425 0.0817125 . . . . . 6060 1 65 . 1 1 85 85 LEU N . . 1.6292 0.08146 . . . . . 6060 1 66 . 1 1 86 86 ARG N . . 1.60295 0.0801475 . . . . . 6060 1 67 . 1 1 87 87 ASN N . . 1.58945 0.0794725 . . . . . 6060 1 68 . 1 1 88 88 THR N . . 1.32793 0.0663965 . . . . . 6060 1 69 . 1 1 89 89 GLY N . . 1.60888 0.080444 . . . . . 6060 1 70 . 1 1 91 91 VAL N . . 1.62127 0.0810635 . . . . . 6060 1 71 . 1 1 92 92 VAL N . . 1.66403 0.0832015 . . . . . 6060 1 72 . 1 1 94 94 LEU N . . 1.5794 0.07897 . . . . . 6060 1 73 . 1 1 95 95 LEU N . . 1.56104 0.078052 . . . . . 6060 1 74 . 1 1 96 96 LEU N . . 1.61186 0.080593 . . . . . 6060 1 75 . 1 1 97 97 GLU N . . 1.52882 0.076441 . . . . . 6060 1 76 . 1 1 98 98 LYS N . . 1.68677 0.0843385 . . . . . 6060 1 77 . 1 1 99 99 GLY N . . 1.71895 0.0859475 . . . . . 6060 1 78 . 1 1 101 101 VAL N . . 1.61095 0.0805475 . . . . . 6060 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_T2_Values _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode T2_Values _Heteronucl_T2_list.Entry_ID 6060 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $conditions_1 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type Nx _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID . . 1 $sample_one . 6060 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 9 9 LYS N . . 4.17745 0.208873 . . . . . . . 6060 1 2 . 1 1 11 11 GLY N . . 9.90542 0.495271 . . . . . . . 6060 1 3 . 1 1 12 12 ASP N . . 9.35933 0.467967 . . . . . . . 6060 1 4 . 1 1 13 13 THR N . . 9.76669 0.488335 . . . . . . . 6060 1 5 . 1 1 14 14 PHE N . . 11.2178 0.56089 . . . . . . . 6060 1 6 . 1 1 17 17 GLU N . . 9.31217 0.465609 . . . . . . . 6060 1 7 . 1 1 19 19 ALA N . . 9.22332 0.461166 . . . . . . . 6060 1 8 . 1 1 20 20 LYS N . . 8.92819 0.44641 . . . . . . . 6060 1 9 . 1 1 21 21 THR N . . 9.00544 0.450272 . . . . . . . 6060 1 10 . 1 1 22 22 ASP N . . 10.6218 0.53109 . . . . . . . 6060 1 11 . 1 1 23 23 GLY N . . 10.8539 0.542695 . . . . . . . 6060 1 12 . 1 1 24 24 SER N . . 10.3766 0.51883 . . . . . . . 6060 1 13 . 1 1 26 26 GLY N . . 11.1244 0.55622 . . . . . . . 6060 1 14 . 1 1 27 27 ILE N . . 10.6800 0.534 . . . . . . . 6060 1 15 . 1 1 28 28 SER N . . 10.0410 0.50205 . . . . . . . 6060 1 16 . 1 1 29 29 VAL N . . 10.3345 0.516725 . . . . . . . 6060 1 17 . 1 1 30 30 THR N . . 10.7101 0.535505 . . . . . . . 6060 1 18 . 1 1 31 31 GLY N . . 25.4426 1.27213 . . . . . . . 6060 1 19 . 1 1 32 32 GLY N . . 11.6051 0.580255 . . . . . . . 6060 1 20 . 1 1 33 33 VAL N . . 12.8045 0.640225 . . . . . . . 6060 1 21 . 1 1 34 34 ASN N . . 14.3556 0.71778 . . . . . . . 6060 1 22 . 1 1 36 36 SER N . . 12.5928 0.62964 . . . . . . . 6060 1 23 . 1 1 37 37 VAL N . . 17.4124 0.87062 . . . . . . . 6060 1 24 . 1 1 38 38 ARG N . . 14.8675 0.743375 . . . . . . . 6060 1 25 . 1 1 40 40 GLY N . . 10.1771 0.508855 . . . . . . . 6060 1 26 . 1 1 41 41 GLY N . . 16.2605 0.813025 . . . . . . . 6060 1 27 . 1 1 42 42 ILE N . . 11.7526 0.58763 . . . . . . . 6060 1 28 . 1 1 43 43 TYR N . . 10.2997 0.514985 . . . . . . . 6060 1 29 . 1 1 44 44 VAL N . . 10.1252 0.50626 . . . . . . . 6060 1 30 . 1 1 45 45 LYS N . . 11.1784 0.55892 . . . . . . . 6060 1 31 . 1 1 46 46 ALA N . . 8.90570 0.445285 . . . . . . . 6060 1 32 . 1 1 47 47 ILE N . . 9.10788 0.455394 . . . . . . . 6060 1 33 . 1 1 48 48 ILE N . . 10.0031 0.500155 . . . . . . . 6060 1 34 . 1 1 50 50 LYS N . . 9.39018 0.469509 . . . . . . . 6060 1 35 . 1 1 51 51 GLY N . . 10.0336 0.50168 . . . . . . . 6060 1 36 . 1 1 52 52 ALA N . . 10.6663 0.533315 . . . . . . . 6060 1 37 . 1 1 53 53 ALA N . . 9.90043 0.495022 . . . . . . . 6060 1 38 . 1 1 54 54 GLU N . . 11.0044 0.55022 . . . . . . . 6060 1 39 . 1 1 55 55 SER N . . 10.1437 0.507185 . . . . . . . 6060 1 40 . 1 1 56 56 ASP N . . 10.7541 0.537705 . . . . . . . 6060 1 41 . 1 1 57 57 GLY N . . 10.8653 0.543265 . . . . . . . 6060 1 42 . 1 1 58 58 ARG N . . 9.32190 0.466095 . . . . . . . 6060 1 43 . 1 1 60 60 HIS N . . 9.50135 0.475068 . . . . . . . 6060 1 44 . 1 1 62 62 GLY N . . 9.89381 0.494691 . . . . . . . 6060 1 45 . 1 1 63 63 ASP N . . 9.89021 0.494511 . . . . . . . 6060 1 46 . 1 1 64 64 ARG N . . 10.9855 0.549275 . . . . . . . 6060 1 47 . 1 1 65 65 VAL N . . 10.9791 0.548955 . . . . . . . 6060 1 48 . 1 1 66 66 LEU N . . 10.7709 0.538545 . . . . . . . 6060 1 49 . 1 1 67 67 ALA N . . 9.65816 0.482908 . . . . . . . 6060 1 50 . 1 1 69 69 ASN N . . 10.2553 0.512765 . . . . . . . 6060 1 51 . 1 1 70 70 GLY N . . 10.5743 0.528715 . . . . . . . 6060 1 52 . 1 1 71 71 VAL N . . 9.79414 0.489707 . . . . . . . 6060 1 53 . 1 1 73 73 LEU N . . 10.1103 0.505515 . . . . . . . 6060 1 54 . 1 1 74 74 GLU N . . 10.2212 0.51106 . . . . . . . 6060 1 55 . 1 1 75 75 GLY N . . 9.22395 0.461198 . . . . . . . 6060 1 56 . 1 1 76 76 ALA N . . 10.8695 0.543475 . . . . . . . 6060 1 57 . 1 1 77 77 THR N . . 12.3129 0.615645 . . . . . . . 6060 1 58 . 1 1 78 78 HIS N . . 10.6767 0.533835 . . . . . . . 6060 1 59 . 1 1 79 79 LYS N . . 10.8500 0.5425 . . . . . . . 6060 1 60 . 1 1 80 80 GLN N . . 10.3858 0.51929 . . . . . . . 6060 1 61 . 1 1 81 81 ALA N . . 10.6550 0.53275 . . . . . . . 6060 1 62 . 1 1 82 82 VAL N . . 10.3565 0.517825 . . . . . . . 6060 1 63 . 1 1 83 83 GLU N . . 10.5949 0.529745 . . . . . . . 6060 1 64 . 1 1 84 84 THR N . . 10.6785 0.533925 . . . . . . . 6060 1 65 . 1 1 85 85 LEU N . . 9.98472 0.499236 . . . . . . . 6060 1 66 . 1 1 86 86 ARG N . . 11.8994 0.59497 . . . . . . . 6060 1 67 . 1 1 87 87 ASN N . . 9.71121 0.485561 . . . . . . . 6060 1 68 . 1 1 88 88 THR N . . 7.49152 0.374576 . . . . . . . 6060 1 69 . 1 1 89 89 GLY N . . 9.26388 0.463194 . . . . . . . 6060 1 70 . 1 1 91 91 VAL N . . 8.68374 0.434187 . . . . . . . 6060 1 71 . 1 1 92 92 VAL N . . 9.65097 0.482548 . . . . . . . 6060 1 72 . 1 1 94 94 LEU N . . 10.4056 0.52028 . . . . . . . 6060 1 73 . 1 1 95 95 LEU N . . 10.1906 0.50953 . . . . . . . 6060 1 74 . 1 1 96 96 LEU N . . 11.0508 0.55254 . . . . . . . 6060 1 75 . 1 1 97 97 GLU N . . 10.2274 0.51137 . . . . . . . 6060 1 76 . 1 1 98 98 LYS N . . 10.9696 0.54848 . . . . . . . 6060 1 77 . 1 1 99 99 GLY N . . 10.8343 0.541715 . . . . . . . 6060 1 78 . 1 1 101 101 VAL N . . 3.82442 0.191221 . . . . . . . 6060 1 stop_ save_