data_6500 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6500 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for SIP (74-178) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-02-14 _Entry.Accession_date 2005-02-16 _Entry.Last_release_date 2005-08-16 _Entry.Original_release_date 2005-08-16 _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 Shibani Bhattacharya . . . 6500 2 Young-Tae Lee . . . 6500 3 Wojciech Michowski . . . 6500 4 Anna Filipek . . . 6500 5 Jacek Kuznicki . . . 6500 6 Walter Chazin . J. . 6500 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6500 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 279 6500 '15N chemical shifts' 93 6500 '1H chemical shifts' 93 6500 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 . . 2005-08-16 2005-02-14 original author . 6500 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6500 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15996101 _Citation.Full_citation . _Citation.Title ; The Modular Structure of SIP Facilitates Its Role in Stabilizing Multiprotein Assemblies ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 27 _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 9462 _Citation.Page_last 9471 _Citation.Year 2005 _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 Shibani Bhattacharya . . . 6500 1 2 Young-Tae Lee . . . 6500 1 3 Wojciech Michowski . . . 6500 1 4 Anna Filipek . . . 6500 1 5 Jacek Kuznicki . . . 6500 1 6 Walter Chazin . J. . 6500 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_SIP_(74-178) _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SIP_(74-178) _Assembly.Entry_ID 6500 _Assembly.ID 1 _Assembly.Name 'Siah-Interacting Protein (Residues 74-178)' _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 'all free' _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 6500 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 'SIP CS-Domain' 1 $SIP_(74-178) . . . native . . . . . 6500 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Siah-Interacting Protein (Residues 74-178)' system 6500 1 'SIP (74-178)' abbreviation 6500 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'beta-catenin ubiquitination' 6500 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SIP_(74-178) _Entity.Sf_category entity _Entity.Sf_framecode SIP_(74-178) _Entity.Entry_ID 6500 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'SIP (74-178)' _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 ; VKISNYGWDQSDKFVKIYIT LTGVHQVPTENVQVHFTERS FDLLVKNLNGKNYSMIVNNL LKPISVESSSKKVKTDTVII LCRKKAENTRWDYLTQVEKE CKEKE ; _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 105 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no GB AAC16757 . "calcyclin binding protein [Mus musculus]" . . . . . 100.00 247 100.00 100.00 6.37e-69 . . . . 6500 1 2 no GB AAH25948 . "Calcyclin binding protein [Mus musculus]" . . . . . 100.00 229 100.00 100.00 4.82e-69 . . . . 6500 1 3 no GB AAH79007 . "Calcyclin binding protein [Rattus norvegicus]" . . . . . 100.00 229 99.05 99.05 1.94e-68 . . . . 6500 1 4 no GB EDL39341 . "calcyclin binding protein [Mus musculus]" . . . . . 100.00 229 100.00 100.00 4.82e-69 . . . . 6500 1 5 no GB EDM09438 . "calcyclin binding protein, isoform CRA_b [Rattus norvegicus]" . . . . . 100.00 229 99.05 99.05 1.94e-68 . . . . 6500 1 6 no REF NP_001004208 . "calcyclin-binding protein [Rattus norvegicus]" . . . . . 100.00 229 99.05 99.05 1.94e-68 . . . . 6500 1 7 no REF NP_033916 . "calcyclin-binding protein [Mus musculus]" . . . . . 100.00 229 100.00 100.00 4.82e-69 . . . . 6500 1 8 no REF XP_002928087 . "PREDICTED: calcyclin-binding protein-like [Ailuropoda melanoleuca]" . . . . . 100.00 230 97.14 99.05 1.25e-67 . . . . 6500 1 9 no REF XP_003130369 . "PREDICTED: calcyclin-binding protein isoform X1 [Sus scrofa]" . . . . . 100.00 230 98.10 99.05 3.67e-68 . . . . 6500 1 10 no REF XP_003497720 . "PREDICTED: calcyclin-binding protein isoform X2 [Cricetulus griseus]" . . . . . 100.00 184 100.00 100.00 5.97e-69 . . . . 6500 1 11 no SP Q6AYK6 . "RecName: Full=Calcyclin-binding protein; Short=CacyBP [Rattus norvegicus]" . . . . . 100.00 229 99.05 99.05 1.94e-68 . . . . 6500 1 12 no SP Q9CXW3 . "RecName: Full=Calcyclin-binding protein; Short=CacyBP; AltName: Full=Siah-interacting protein [Mus musculus]" . . . . . 100.00 229 100.00 100.00 4.82e-69 . . . . 6500 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'SIP (74-178)' abbreviation 6500 1 'SIP (74-178)' common 6500 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 74 VAL . 6500 1 2 75 LYS . 6500 1 3 76 ILE . 6500 1 4 77 SER . 6500 1 5 78 ASN . 6500 1 6 79 TYR . 6500 1 7 80 GLY . 6500 1 8 81 TRP . 6500 1 9 82 ASP . 6500 1 10 83 GLN . 6500 1 11 84 SER . 6500 1 12 85 ASP . 6500 1 13 86 LYS . 6500 1 14 87 PHE . 6500 1 15 88 VAL . 6500 1 16 89 LYS . 6500 1 17 90 ILE . 6500 1 18 91 TYR . 6500 1 19 92 ILE . 6500 1 20 93 THR . 6500 1 21 94 LEU . 6500 1 22 95 THR . 6500 1 23 96 GLY . 6500 1 24 97 VAL . 6500 1 25 98 HIS . 6500 1 26 99 GLN . 6500 1 27 100 VAL . 6500 1 28 101 PRO . 6500 1 29 102 THR . 6500 1 30 103 GLU . 6500 1 31 104 ASN . 6500 1 32 105 VAL . 6500 1 33 106 GLN . 6500 1 34 107 VAL . 6500 1 35 108 HIS . 6500 1 36 109 PHE . 6500 1 37 110 THR . 6500 1 38 111 GLU . 6500 1 39 112 ARG . 6500 1 40 113 SER . 6500 1 41 114 PHE . 6500 1 42 115 ASP . 6500 1 43 116 LEU . 6500 1 44 117 LEU . 6500 1 45 118 VAL . 6500 1 46 119 LYS . 6500 1 47 120 ASN . 6500 1 48 121 LEU . 6500 1 49 122 ASN . 6500 1 50 123 GLY . 6500 1 51 124 LYS . 6500 1 52 125 ASN . 6500 1 53 126 TYR . 6500 1 54 127 SER . 6500 1 55 128 MET . 6500 1 56 129 ILE . 6500 1 57 130 VAL . 6500 1 58 131 ASN . 6500 1 59 132 ASN . 6500 1 60 133 LEU . 6500 1 61 134 LEU . 6500 1 62 135 LYS . 6500 1 63 136 PRO . 6500 1 64 137 ILE . 6500 1 65 138 SER . 6500 1 66 139 VAL . 6500 1 67 140 GLU . 6500 1 68 141 SER . 6500 1 69 142 SER . 6500 1 70 143 SER . 6500 1 71 144 LYS . 6500 1 72 145 LYS . 6500 1 73 146 VAL . 6500 1 74 147 LYS . 6500 1 75 148 THR . 6500 1 76 149 ASP . 6500 1 77 150 THR . 6500 1 78 151 VAL . 6500 1 79 152 ILE . 6500 1 80 153 ILE . 6500 1 81 154 LEU . 6500 1 82 155 CYS . 6500 1 83 156 ARG . 6500 1 84 157 LYS . 6500 1 85 158 LYS . 6500 1 86 159 ALA . 6500 1 87 160 GLU . 6500 1 88 161 ASN . 6500 1 89 162 THR . 6500 1 90 163 ARG . 6500 1 91 164 TRP . 6500 1 92 165 ASP . 6500 1 93 166 TYR . 6500 1 94 167 LEU . 6500 1 95 168 THR . 6500 1 96 169 GLN . 6500 1 97 170 VAL . 6500 1 98 171 GLU . 6500 1 99 172 LYS . 6500 1 100 173 GLU . 6500 1 101 174 CYS . 6500 1 102 175 LYS . 6500 1 103 176 GLU . 6500 1 104 177 LYS . 6500 1 105 178 GLU . 6500 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 . VAL 1 1 6500 1 . LYS 2 2 6500 1 . ILE 3 3 6500 1 . SER 4 4 6500 1 . ASN 5 5 6500 1 . TYR 6 6 6500 1 . GLY 7 7 6500 1 . TRP 8 8 6500 1 . ASP 9 9 6500 1 . GLN 10 10 6500 1 . SER 11 11 6500 1 . ASP 12 12 6500 1 . LYS 13 13 6500 1 . PHE 14 14 6500 1 . VAL 15 15 6500 1 . LYS 16 16 6500 1 . ILE 17 17 6500 1 . TYR 18 18 6500 1 . ILE 19 19 6500 1 . THR 20 20 6500 1 . LEU 21 21 6500 1 . THR 22 22 6500 1 . GLY 23 23 6500 1 . VAL 24 24 6500 1 . HIS 25 25 6500 1 . GLN 26 26 6500 1 . VAL 27 27 6500 1 . PRO 28 28 6500 1 . THR 29 29 6500 1 . GLU 30 30 6500 1 . ASN 31 31 6500 1 . VAL 32 32 6500 1 . GLN 33 33 6500 1 . VAL 34 34 6500 1 . HIS 35 35 6500 1 . PHE 36 36 6500 1 . THR 37 37 6500 1 . GLU 38 38 6500 1 . ARG 39 39 6500 1 . SER 40 40 6500 1 . PHE 41 41 6500 1 . ASP 42 42 6500 1 . LEU 43 43 6500 1 . LEU 44 44 6500 1 . VAL 45 45 6500 1 . LYS 46 46 6500 1 . ASN 47 47 6500 1 . LEU 48 48 6500 1 . ASN 49 49 6500 1 . GLY 50 50 6500 1 . LYS 51 51 6500 1 . ASN 52 52 6500 1 . TYR 53 53 6500 1 . SER 54 54 6500 1 . MET 55 55 6500 1 . ILE 56 56 6500 1 . VAL 57 57 6500 1 . ASN 58 58 6500 1 . ASN 59 59 6500 1 . LEU 60 60 6500 1 . LEU 61 61 6500 1 . LYS 62 62 6500 1 . PRO 63 63 6500 1 . ILE 64 64 6500 1 . SER 65 65 6500 1 . VAL 66 66 6500 1 . GLU 67 67 6500 1 . SER 68 68 6500 1 . SER 69 69 6500 1 . SER 70 70 6500 1 . LYS 71 71 6500 1 . LYS 72 72 6500 1 . VAL 73 73 6500 1 . LYS 74 74 6500 1 . THR 75 75 6500 1 . ASP 76 76 6500 1 . THR 77 77 6500 1 . VAL 78 78 6500 1 . ILE 79 79 6500 1 . ILE 80 80 6500 1 . LEU 81 81 6500 1 . CYS 82 82 6500 1 . ARG 83 83 6500 1 . LYS 84 84 6500 1 . LYS 85 85 6500 1 . ALA 86 86 6500 1 . GLU 87 87 6500 1 . ASN 88 88 6500 1 . THR 89 89 6500 1 . ARG 90 90 6500 1 . TRP 91 91 6500 1 . ASP 92 92 6500 1 . TYR 93 93 6500 1 . LEU 94 94 6500 1 . THR 95 95 6500 1 . GLN 96 96 6500 1 . VAL 97 97 6500 1 . GLU 98 98 6500 1 . LYS 99 99 6500 1 . GLU 100 100 6500 1 . CYS 101 101 6500 1 . LYS 102 102 6500 1 . GLU 103 103 6500 1 . LYS 104 104 6500 1 . GLU 105 105 6500 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6500 _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 $SIP_(74-178) . 10090 . . 'Mus musculus' 'house mouse' . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 6500 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 6500 _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 $SIP_(74-178) . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pET28 . . . . . . 6500 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 6500 _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 'SIP (74-178)' '[U-100% 13C; U-100% 15N]' . . 1 $SIP_(74-178) . . 1.0 . . mM . . . . 6500 1 2 NaPi . . . . . . . 20 . . mM . . . . 6500 1 3 NaCl . . . . . . . 50 . . mM . . . . 6500 1 4 DTT . . . . . . . 5 . . mM . . . . 6500 1 5 H2O . . . . . . . 90 . . % . . . . 6500 1 6 D2O . . . . . . . 10 . . % . . . . 6500 1 stop_ save_ ####################### # Sample conditions # ####################### save_Exp_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Exp_cond_1 _Sample_condition_list.Entry_ID 6500 _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 7.0 0.2 pH 6500 1 temperature 303 1 K 6500 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 6500 _Software.ID 1 _Software.Name FELIX _Software.Version 2000 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID analysis 6500 1 processing 6500 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6500 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6500 _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 NMR_spectrometer Bruker AVANCE . 600 . . . 6500 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 6500 _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 '1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6500 1 2 '1H-13C CT-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6500 1 3 3D-HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6500 1 4 3D-HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6500 1 5 3D-CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6500 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6500 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6500 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-13C CT-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6500 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 3D-HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6500 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 3D-HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6500 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 3D-CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 6500 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6500 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6500 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6500 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_CSR_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CSR_1 _Assigned_chem_shift_list.Entry_ID 6500 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Exp_cond_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_1 . 6500 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 1 1 VAL N N 15 129.17 0.03 . 1 . . . . . . . . 6500 1 2 . 1 1 1 1 VAL CA C 13 61.55 0.50 . 1 . . . . . . . . 6500 1 3 . 1 1 1 1 VAL CB C 13 32.73 0.50 . 1 . . . . . . . . 6500 1 4 . 1 1 1 1 VAL H H 1 8.88 0.02 . 1 . . . . . . . . 6500 1 5 . 1 1 1 1 VAL C C 13 174.93 0.50 . 1 . . . . . . . . 6500 1 6 . 1 1 2 2 LYS N N 15 128.00 0.03 . 1 . . . . . . . . 6500 1 7 . 1 1 2 2 LYS CA C 13 55.65 0.50 . 1 . . . . . . . . 6500 1 8 . 1 1 2 2 LYS CB C 13 32.52 0.50 . 1 . . . . . . . . 6500 1 9 . 1 1 2 2 LYS H H 1 8.42 0.02 . 1 . . . . . . . . 6500 1 10 . 1 1 2 2 LYS C C 13 177.12 0.50 . 1 . . . . . . . . 6500 1 11 . 1 1 3 3 ILE N N 15 127.38 0.03 . 1 . . . . . . . . 6500 1 12 . 1 1 3 3 ILE CA C 13 61.57 0.50 . 1 . . . . . . . . 6500 1 13 . 1 1 3 3 ILE CB C 13 38.85 0.50 . 1 . . . . . . . . 6500 1 14 . 1 1 3 3 ILE H H 1 8.67 0.02 . 1 . . . . . . . . 6500 1 15 . 1 1 3 3 ILE C C 13 175.95 0.50 . 1 . . . . . . . . 6500 1 16 . 1 1 4 4 SER N N 15 120.25 0.03 . 1 . . . . . . . . 6500 1 17 . 1 1 4 4 SER CA C 13 58.40 0.50 . 1 . . . . . . . . 6500 1 18 . 1 1 4 4 SER CB C 13 64.76 0.50 . 1 . . . . . . . . 6500 1 19 . 1 1 4 4 SER H H 1 8.73 0.02 . 1 . . . . . . . . 6500 1 20 . 1 1 4 4 SER C C 13 173.39 0.50 . 1 . . . . . . . . 6500 1 21 . 1 1 5 5 ASN N N 15 120.73 0.03 . 1 . . . . . . . . 6500 1 22 . 1 1 5 5 ASN CA C 13 52.93 0.50 . 1 . . . . . . . . 6500 1 23 . 1 1 5 5 ASN CB C 13 40.22 0.50 . 1 . . . . . . . . 6500 1 24 . 1 1 5 5 ASN H H 1 7.81 0.02 . 1 . . . . . . . . 6500 1 25 . 1 1 5 5 ASN C C 13 173.00 0.50 . 1 . . . . . . . . 6500 1 26 . 1 1 6 6 TYR N N 15 117.92 0.03 . 1 . . . . . . . . 6500 1 27 . 1 1 6 6 TYR CA C 13 56.36 0.50 . 1 . . . . . . . . 6500 1 28 . 1 1 6 6 TYR CB C 13 39.78 0.50 . 1 . . . . . . . . 6500 1 29 . 1 1 6 6 TYR H H 1 7.59 0.02 . 1 . . . . . . . . 6500 1 30 . 1 1 6 6 TYR C C 13 173.80 0.50 . 1 . . . . . . . . 6500 1 31 . 1 1 7 7 GLY N N 15 108.19 0.03 . 1 . . . . . . . . 6500 1 32 . 1 1 7 7 GLY CA C 13 43.65 0.50 . 1 . . . . . . . . 6500 1 33 . 1 1 7 7 GLY H H 1 8.59 0.02 . 1 . . . . . . . . 6500 1 34 . 1 1 7 7 GLY C C 13 172.37 0.50 . 1 . . . . . . . . 6500 1 35 . 1 1 8 8 TRP N N 15 118.59 0.03 . 1 . . . . . . . . 6500 1 36 . 1 1 8 8 TRP CA C 13 56.33 0.50 . 1 . . . . . . . . 6500 1 37 . 1 1 8 8 TRP CB C 13 32.06 0.50 . 1 . . . . . . . . 6500 1 38 . 1 1 8 8 TRP H H 1 8.74 0.02 . 1 . . . . . . . . 6500 1 39 . 1 1 8 8 TRP C C 13 173.68 0.50 . 1 . . . . . . . . 6500 1 40 . 1 1 9 9 ASP N N 15 120.99 0.03 . 1 . . . . . . . . 6500 1 41 . 1 1 9 9 ASP CA C 13 52.96 0.50 . 1 . . . . . . . . 6500 1 42 . 1 1 9 9 ASP CB C 13 42.04 0.50 . 1 . . . . . . . . 6500 1 43 . 1 1 9 9 ASP H H 1 9.67 0.02 . 1 . . . . . . . . 6500 1 44 . 1 1 9 9 ASP C C 13 173.69 0.50 . 1 . . . . . . . . 6500 1 45 . 1 1 10 10 GLN N N 15 112.02 0.03 . 1 . . . . . . . . 6500 1 46 . 1 1 10 10 GLN CA C 13 54.29 0.50 . 1 . . . . . . . . 6500 1 47 . 1 1 10 10 GLN CB C 13 33.66 0.50 . 1 . . . . . . . . 6500 1 48 . 1 1 10 10 GLN H H 1 8.41 0.02 . 1 . . . . . . . . 6500 1 49 . 1 1 10 10 GLN C C 13 172.80 0.50 . 1 . . . . . . . . 6500 1 50 . 1 1 11 11 SER N N 15 118.25 0.03 . 1 . . . . . . . . 6500 1 51 . 1 1 11 11 SER CA C 13 54.99 0.50 . 1 . . . . . . . . 6500 1 52 . 1 1 11 11 SER CB C 13 67.23 0.50 . 1 . . . . . . . . 6500 1 53 . 1 1 11 11 SER H H 1 9.54 0.02 . 1 . . . . . . . . 6500 1 54 . 1 1 11 11 SER C C 13 174.31 0.50 . 1 . . . . . . . . 6500 1 55 . 1 1 12 12 ASP N N 15 119.48 0.03 . 1 . . . . . . . . 6500 1 56 . 1 1 12 12 ASP CA C 13 57.46 0.50 . 1 . . . . . . . . 6500 1 57 . 1 1 12 12 ASP CB C 13 39.54 0.50 . 1 . . . . . . . . 6500 1 58 . 1 1 12 12 ASP H H 1 8.82 0.02 . 1 . . . . . . . . 6500 1 59 . 1 1 12 12 ASP C C 13 176.82 0.50 . 1 . . . . . . . . 6500 1 60 . 1 1 13 13 LYS N N 15 114.30 0.03 . 1 . . . . . . . . 6500 1 61 . 1 1 13 13 LYS CA C 13 57.01 0.50 . 1 . . . . . . . . 6500 1 62 . 1 1 13 13 LYS CB C 13 36.34 0.50 . 1 . . . . . . . . 6500 1 63 . 1 1 13 13 LYS H H 1 7.66 0.02 . 1 . . . . . . . . 6500 1 64 . 1 1 13 13 LYS C C 13 175.50 0.50 . 1 . . . . . . . . 6500 1 65 . 1 1 14 14 PHE N N 15 115.80 0.03 . 1 . . . . . . . . 6500 1 66 . 1 1 14 14 PHE CA C 13 56.78 0.50 . 1 . . . . . . . . 6500 1 67 . 1 1 14 14 PHE CB C 13 43.84 0.50 . 1 . . . . . . . . 6500 1 68 . 1 1 14 14 PHE H H 1 7.50 0.02 . 1 . . . . . . . . 6500 1 69 . 1 1 14 14 PHE C C 13 175.03 0.50 . 1 . . . . . . . . 6500 1 70 . 1 1 15 15 VAL N N 15 123.04 0.03 . 1 . . . . . . . . 6500 1 71 . 1 1 15 15 VAL CA C 13 63.16 0.50 . 1 . . . . . . . . 6500 1 72 . 1 1 15 15 VAL CB C 13 32.98 0.50 . 1 . . . . . . . . 6500 1 73 . 1 1 15 15 VAL H H 1 9.11 0.02 . 1 . . . . . . . . 6500 1 74 . 1 1 15 15 VAL C C 13 173.86 0.50 . 1 . . . . . . . . 6500 1 75 . 1 1 16 16 LYS N N 15 128.26 0.03 . 1 . . . . . . . . 6500 1 76 . 1 1 16 16 LYS CA C 13 54.55 0.50 . 1 . . . . . . . . 6500 1 77 . 1 1 16 16 LYS CB C 13 33.87 0.50 . 1 . . . . . . . . 6500 1 78 . 1 1 16 16 LYS H H 1 8.99 0.02 . 1 . . . . . . . . 6500 1 79 . 1 1 16 16 LYS C C 13 173.83 0.50 . 1 . . . . . . . . 6500 1 80 . 1 1 17 17 ILE N N 15 123.28 0.03 . 1 . . . . . . . . 6500 1 81 . 1 1 17 17 ILE CA C 13 60.42 0.50 . 1 . . . . . . . . 6500 1 82 . 1 1 17 17 ILE CB C 13 39.75 0.50 . 1 . . . . . . . . 6500 1 83 . 1 1 17 17 ILE H H 1 8.67 0.02 . 1 . . . . . . . . 6500 1 84 . 1 1 17 17 ILE C C 13 174.14 0.50 . 1 . . . . . . . . 6500 1 85 . 1 1 18 18 TYR N N 15 125.44 0.03 . 1 . . . . . . . . 6500 1 86 . 1 1 18 18 TYR CA C 13 56.57 0.50 . 1 . . . . . . . . 6500 1 87 . 1 1 18 18 TYR CB C 13 39.55 0.50 . 1 . . . . . . . . 6500 1 88 . 1 1 18 18 TYR H H 1 9.05 0.02 . 1 . . . . . . . . 6500 1 89 . 1 1 18 18 TYR C C 13 175.66 0.50 . 1 . . . . . . . . 6500 1 90 . 1 1 19 19 ILE N N 15 126.94 0.03 . 1 . . . . . . . . 6500 1 91 . 1 1 19 19 ILE CA C 13 60.59 0.50 . 1 . . . . . . . . 6500 1 92 . 1 1 19 19 ILE CB C 13 40.91 0.50 . 1 . . . . . . . . 6500 1 93 . 1 1 19 19 ILE H H 1 9.23 0.02 . 1 . . . . . . . . 6500 1 94 . 1 1 19 19 ILE C C 13 175.01 0.50 . 1 . . . . . . . . 6500 1 95 . 1 1 20 20 THR N N 15 126.29 0.03 . 1 . . . . . . . . 6500 1 96 . 1 1 20 20 THR CA C 13 62.70 0.50 . 1 . . . . . . . . 6500 1 97 . 1 1 20 20 THR CB C 13 69.06 0.50 . 1 . . . . . . . . 6500 1 98 . 1 1 20 20 THR H H 1 8.73 0.02 . 1 . . . . . . . . 6500 1 99 . 1 1 20 20 THR C C 13 173.55 0.50 . 1 . . . . . . . . 6500 1 100 . 1 1 21 21 LEU N N 15 131.74 0.03 . 1 . . . . . . . . 6500 1 101 . 1 1 21 21 LEU CA C 13 53.40 0.50 . 1 . . . . . . . . 6500 1 102 . 1 1 21 21 LEU CB C 13 44.09 0.50 . 1 . . . . . . . . 6500 1 103 . 1 1 21 21 LEU H H 1 8.09 0.02 . 1 . . . . . . . . 6500 1 104 . 1 1 21 21 LEU C C 13 174.17 0.50 . 1 . . . . . . . . 6500 1 105 . 1 1 22 22 THR N N 15 123.77 0.03 . 1 . . . . . . . . 6500 1 106 . 1 1 22 22 THR CA C 13 64.97 0.50 . 1 . . . . . . . . 6500 1 107 . 1 1 22 22 THR CB C 13 68.39 0.50 . 1 . . . . . . . . 6500 1 108 . 1 1 22 22 THR H H 1 8.35 0.02 . 1 . . . . . . . . 6500 1 109 . 1 1 22 22 THR C C 13 175.79 0.50 . 1 . . . . . . . . 6500 1 110 . 1 1 23 23 GLY N N 15 113.30 0.03 . 1 . . . . . . . . 6500 1 111 . 1 1 23 23 GLY CA C 13 45.44 0.50 . 1 . . . . . . . . 6500 1 112 . 1 1 23 23 GLY H H 1 9.82 0.02 . 1 . . . . . . . . 6500 1 113 . 1 1 23 23 GLY C C 13 177.35 0.50 . 1 . . . . . . . . 6500 1 114 . 1 1 24 24 VAL N N 15 121.83 0.03 . 1 . . . . . . . . 6500 1 115 . 1 1 24 24 VAL CA C 13 64.52 0.50 . 1 . . . . . . . . 6500 1 116 . 1 1 24 24 VAL CB C 13 30.91 0.50 . 1 . . . . . . . . 6500 1 117 . 1 1 24 24 VAL H H 1 8.03 0.02 . 1 . . . . . . . . 6500 1 118 . 1 1 24 24 VAL C C 13 173.67 0.50 . 1 . . . . . . . . 6500 1 119 . 1 1 25 25 HIS N N 15 118.03 0.03 . 1 . . . . . . . . 6500 1 120 . 1 1 25 25 HIS CA C 13 57.23 0.50 . 1 . . . . . . . . 6500 1 121 . 1 1 25 25 HIS CB C 13 28.66 0.50 . 1 . . . . . . . . 6500 1 122 . 1 1 25 25 HIS H H 1 8.66 0.02 . 1 . . . . . . . . 6500 1 123 . 1 1 25 25 HIS C C 13 175.47 0.50 . 1 . . . . . . . . 6500 1 124 . 1 1 26 26 GLN N N 15 118.51 0.03 . 1 . . . . . . . . 6500 1 125 . 1 1 26 26 GLN CA C 13 55.21 0.50 . 1 . . . . . . . . 6500 1 126 . 1 1 26 26 GLN CB C 13 28.67 0.50 . 1 . . . . . . . . 6500 1 127 . 1 1 26 26 GLN H H 1 7.37 0.02 . 1 . . . . . . . . 6500 1 128 . 1 1 26 26 GLN C C 13 176.34 0.50 . 1 . . . . . . . . 6500 1 129 . 1 1 27 27 VAL N N 15 116.64 0.03 . 1 . . . . . . . . 6500 1 130 . 1 1 27 27 VAL CA C 13 59.28 0.50 . 1 . . . . . . . . 6500 1 131 . 1 1 27 27 VAL CB C 13 31.15 0.50 . 1 . . . . . . . . 6500 1 132 . 1 1 27 27 VAL H H 1 6.84 0.02 . 1 . . . . . . . . 6500 1 133 . 1 1 28 28 PRO CA C 13 63.37 0.50 . 1 . . . . . . . . 6500 1 134 . 1 1 28 28 PRO CB C 13 32.03 0.50 . 1 . . . . . . . . 6500 1 135 . 1 1 28 28 PRO C C 13 177.97 0.50 . 1 . . . . . . . . 6500 1 136 . 1 1 29 29 THR N N 15 119.08 0.03 . 1 . . . . . . . . 6500 1 137 . 1 1 29 29 THR CA C 13 65.88 0.50 . 1 . . . . . . . . 6500 1 138 . 1 1 29 29 THR CB C 13 68.61 0.50 . 1 . . . . . . . . 6500 1 139 . 1 1 29 29 THR H H 1 8.40 0.02 . 1 . . . . . . . . 6500 1 140 . 1 1 29 29 THR C C 13 176.87 0.50 . 1 . . . . . . . . 6500 1 141 . 1 1 30 30 GLU N N 15 119.77 0.03 . 1 . . . . . . . . 6500 1 142 . 1 1 30 30 GLU CA C 13 57.96 0.50 . 1 . . . . . . . . 6500 1 143 . 1 1 30 30 GLU CB C 13 27.99 0.50 . 1 . . . . . . . . 6500 1 144 . 1 1 30 30 GLU H H 1 9.24 0.02 . 1 . . . . . . . . 6500 1 145 . 1 1 30 30 GLU C C 13 176.50 0.50 . 1 . . . . . . . . 6500 1 146 . 1 1 31 31 ASN N N 15 120.07 0.03 . 1 . . . . . . . . 6500 1 147 . 1 1 31 31 ASN CA C 13 53.16 0.50 . 1 . . . . . . . . 6500 1 148 . 1 1 31 31 ASN CB C 13 37.51 0.50 . 1 . . . . . . . . 6500 1 149 . 1 1 31 31 ASN H H 1 8.25 0.02 . 1 . . . . . . . . 6500 1 150 . 1 1 31 31 ASN C C 13 173.67 0.50 . 1 . . . . . . . . 6500 1 151 . 1 1 32 32 VAL N N 15 122.22 0.03 . 1 . . . . . . . . 6500 1 152 . 1 1 32 32 VAL CA C 13 62.25 0.50 . 1 . . . . . . . . 6500 1 153 . 1 1 32 32 VAL CB C 13 30.91 0.50 . 1 . . . . . . . . 6500 1 154 . 1 1 32 32 VAL H H 1 7.49 0.02 . 1 . . . . . . . . 6500 1 155 . 1 1 32 32 VAL C C 13 174.06 0.50 . 1 . . . . . . . . 6500 1 156 . 1 1 33 33 GLN N N 15 125.22 0.03 . 1 . . . . . . . . 6500 1 157 . 1 1 33 33 GLN CA C 13 54.08 0.50 . 1 . . . . . . . . 6500 1 158 . 1 1 33 33 GLN CB C 13 30.90 0.50 . 1 . . . . . . . . 6500 1 159 . 1 1 33 33 GLN H H 1 8.90 0.02 . 1 . . . . . . . . 6500 1 160 . 1 1 33 33 GLN C C 13 174.78 0.50 . 1 . . . . . . . . 6500 1 161 . 1 1 34 34 VAL N N 15 123.82 0.03 . 1 . . . . . . . . 6500 1 162 . 1 1 34 34 VAL CA C 13 59.50 0.50 . 1 . . . . . . . . 6500 1 163 . 1 1 34 34 VAL CB C 13 34.55 0.50 . 1 . . . . . . . . 6500 1 164 . 1 1 34 34 VAL H H 1 8.44 0.02 . 1 . . . . . . . . 6500 1 165 . 1 1 34 34 VAL C C 13 173.55 0.50 . 1 . . . . . . . . 6500 1 166 . 1 1 35 35 HIS N N 15 125.47 0.03 . 1 . . . . . . . . 6500 1 167 . 1 1 35 35 HIS CA C 13 53.63 0.50 . 1 . . . . . . . . 6500 1 168 . 1 1 35 35 HIS CB C 13 30.69 0.50 . 1 . . . . . . . . 6500 1 169 . 1 1 35 35 HIS H H 1 8.40 0.02 . 1 . . . . . . . . 6500 1 170 . 1 1 35 35 HIS C C 13 172.82 0.50 . 1 . . . . . . . . 6500 1 171 . 1 1 36 36 PHE N N 15 123.20 0.03 . 1 . . . . . . . . 6500 1 172 . 1 1 36 36 PHE CA C 13 57.71 0.50 . 1 . . . . . . . . 6500 1 173 . 1 1 36 36 PHE CB C 13 43.40 0.50 . 1 . . . . . . . . 6500 1 174 . 1 1 36 36 PHE H H 1 8.83 0.02 . 1 . . . . . . . . 6500 1 175 . 1 1 36 36 PHE C C 13 176.02 0.50 . 1 . . . . . . . . 6500 1 176 . 1 1 37 37 THR N N 15 112.54 0.03 . 1 . . . . . . . . 6500 1 177 . 1 1 37 37 THR CA C 13 61.29 0.50 . 1 . . . . . . . . 6500 1 178 . 1 1 37 37 THR CB C 13 71.33 0.50 . 1 . . . . . . . . 6500 1 179 . 1 1 37 37 THR H H 1 8.80 0.02 . 1 . . . . . . . . 6500 1 180 . 1 1 37 37 THR C C 13 173.33 0.50 . 1 . . . . . . . . 6500 1 181 . 1 1 38 38 GLU N N 15 115.17 0.03 . 1 . . . . . . . . 6500 1 182 . 1 1 38 38 GLU CA C 13 59.27 0.50 . 1 . . . . . . . . 6500 1 183 . 1 1 38 38 GLU CB C 13 30.03 0.50 . 1 . . . . . . . . 6500 1 184 . 1 1 38 38 GLU H H 1 8.44 0.02 . 1 . . . . . . . . 6500 1 185 . 1 1 38 38 GLU C C 13 175.97 0.50 . 1 . . . . . . . . 6500 1 186 . 1 1 39 39 ARG N N 15 112.13 0.03 . 1 . . . . . . . . 6500 1 187 . 1 1 39 39 ARG CA C 13 52.91 0.50 . 1 . . . . . . . . 6500 1 188 . 1 1 39 39 ARG CB C 13 32.72 0.50 . 1 . . . . . . . . 6500 1 189 . 1 1 39 39 ARG H H 1 7.50 0.02 . 1 . . . . . . . . 6500 1 190 . 1 1 39 39 ARG C C 13 174.46 0.50 . 1 . . . . . . . . 6500 1 191 . 1 1 40 40 SER N N 15 115.85 0.03 . 1 . . . . . . . . 6500 1 192 . 1 1 40 40 SER CA C 13 57.91 0.50 . 1 . . . . . . . . 6500 1 193 . 1 1 40 40 SER CB C 13 68.16 0.50 . 1 . . . . . . . . 6500 1 194 . 1 1 40 40 SER H H 1 7.67 0.02 . 1 . . . . . . . . 6500 1 195 . 1 1 40 40 SER C C 13 172.13 0.50 . 1 . . . . . . . . 6500 1 196 . 1 1 41 41 PHE N N 15 112.00 0.03 . 1 . . . . . . . . 6500 1 197 . 1 1 41 41 PHE CA C 13 56.89 0.50 . 1 . . . . . . . . 6500 1 198 . 1 1 41 41 PHE CB C 13 43.41 0.50 . 1 . . . . . . . . 6500 1 199 . 1 1 41 41 PHE H H 1 8.02 0.02 . 1 . . . . . . . . 6500 1 200 . 1 1 41 41 PHE C C 13 175.25 0.50 . 1 . . . . . . . . 6500 1 201 . 1 1 42 42 ASP N N 15 118.46 0.03 . 1 . . . . . . . . 6500 1 202 . 1 1 42 42 ASP CA C 13 56.91 0.50 . 1 . . . . . . . . 6500 1 203 . 1 1 42 42 ASP CB C 13 43.84 0.50 . 1 . . . . . . . . 6500 1 204 . 1 1 42 42 ASP H H 1 8.32 0.02 . 1 . . . . . . . . 6500 1 205 . 1 1 42 42 ASP C C 13 173.55 0.50 . 1 . . . . . . . . 6500 1 206 . 1 1 43 43 LEU N N 15 125.56 0.03 . 1 . . . . . . . . 6500 1 207 . 1 1 43 43 LEU CA C 13 52.73 0.50 . 1 . . . . . . . . 6500 1 208 . 1 1 43 43 LEU CB C 13 45.46 0.50 . 1 . . . . . . . . 6500 1 209 . 1 1 43 43 LEU H H 1 9.14 0.02 . 1 . . . . . . . . 6500 1 210 . 1 1 43 43 LEU C C 13 174.39 0.50 . 1 . . . . . . . . 6500 1 211 . 1 1 44 44 LEU N N 15 131.41 0.03 . 1 . . . . . . . . 6500 1 212 . 1 1 44 44 LEU CA C 13 53.63 0.50 . 1 . . . . . . . . 6500 1 213 . 1 1 44 44 LEU CB C 13 45.44 0.50 . 1 . . . . . . . . 6500 1 214 . 1 1 44 44 LEU H H 1 9.20 0.02 . 1 . . . . . . . . 6500 1 215 . 1 1 44 44 LEU C C 13 174.46 0.50 . 1 . . . . . . . . 6500 1 216 . 1 1 45 45 VAL N N 15 127.03 0.03 . 1 . . . . . . . . 6500 1 217 . 1 1 45 45 VAL CA C 13 60.73 0.50 . 1 . . . . . . . . 6500 1 218 . 1 1 45 45 VAL CB C 13 33.43 0.50 . 1 . . . . . . . . 6500 1 219 . 1 1 45 45 VAL H H 1 9.27 0.02 . 1 . . . . . . . . 6500 1 220 . 1 1 45 45 VAL C C 13 175.15 0.50 . 1 . . . . . . . . 6500 1 221 . 1 1 46 46 LYS N N 15 126.70 0.03 . 1 . . . . . . . . 6500 1 222 . 1 1 46 46 LYS CA C 13 54.98 0.50 . 1 . . . . . . . . 6500 1 223 . 1 1 46 46 LYS CB C 13 34.10 0.50 . 1 . . . . . . . . 6500 1 224 . 1 1 46 46 LYS H H 1 8.76 0.02 . 1 . . . . . . . . 6500 1 225 . 1 1 46 46 LYS C C 13 171.81 0.50 . 1 . . . . . . . . 6500 1 226 . 1 1 47 47 ASN N N 15 118.47 0.03 . 1 . . . . . . . . 6500 1 227 . 1 1 47 47 ASN CA C 13 53.33 0.50 . 1 . . . . . . . . 6500 1 228 . 1 1 47 47 ASN CB C 13 36.83 0.50 . 1 . . . . . . . . 6500 1 229 . 1 1 47 47 ASN H H 1 8.32 0.02 . 1 . . . . . . . . 6500 1 230 . 1 1 47 47 ASN C C 13 173.28 0.50 . 1 . . . . . . . . 6500 1 231 . 1 1 48 48 LEU N N 15 122.01 0.03 . 1 . . . . . . . . 6500 1 232 . 1 1 48 48 LEU CA C 13 53.40 0.50 . 1 . . . . . . . . 6500 1 233 . 1 1 48 48 LEU CB C 13 41.57 0.50 . 1 . . . . . . . . 6500 1 234 . 1 1 48 48 LEU H H 1 8.84 0.02 . 1 . . . . . . . . 6500 1 235 . 1 1 48 48 LEU C C 13 175.65 0.50 . 1 . . . . . . . . 6500 1 236 . 1 1 49 49 ASN N N 15 126.85 0.03 . 1 . . . . . . . . 6500 1 237 . 1 1 49 49 ASN CA C 13 53.83 0.50 . 1 . . . . . . . . 6500 1 238 . 1 1 49 49 ASN CB C 13 37.50 0.50 . 1 . . . . . . . . 6500 1 239 . 1 1 49 49 ASN H H 1 9.28 0.02 . 1 . . . . . . . . 6500 1 240 . 1 1 49 49 ASN C C 13 175.38 0.50 . 1 . . . . . . . . 6500 1 241 . 1 1 50 50 GLY N N 15 125.59 0.03 . 1 . . . . . . . . 6500 1 242 . 1 1 50 50 GLY CA C 13 45.43 0.50 . 1 . . . . . . . . 6500 1 243 . 1 1 50 50 GLY H H 1 7.79 0.02 . 1 . . . . . . . . 6500 1 244 . 1 1 50 50 GLY C C 13 173.68 0.50 . 1 . . . . . . . . 6500 1 245 . 1 1 51 51 LYS N N 15 119.92 0.03 . 1 . . . . . . . . 6500 1 246 . 1 1 51 51 LYS CA C 13 54.30 0.50 . 1 . . . . . . . . 6500 1 247 . 1 1 51 51 LYS CB C 13 35.91 0.50 . 1 . . . . . . . . 6500 1 248 . 1 1 51 51 LYS H H 1 7.42 0.02 . 1 . . . . . . . . 6500 1 249 . 1 1 51 51 LYS C C 13 173.46 0.50 . 1 . . . . . . . . 6500 1 250 . 1 1 52 52 ASN N N 15 117.18 0.03 . 1 . . . . . . . . 6500 1 251 . 1 1 52 52 ASN CA C 13 50.44 0.50 . 1 . . . . . . . . 6500 1 252 . 1 1 52 52 ASN CB C 13 40.01 0.50 . 1 . . . . . . . . 6500 1 253 . 1 1 52 52 ASN H H 1 8.07 0.02 . 1 . . . . . . . . 6500 1 254 . 1 1 52 52 ASN C C 13 174.15 0.50 . 1 . . . . . . . . 6500 1 255 . 1 1 53 53 TYR N N 15 120.58 0.03 . 1 . . . . . . . . 6500 1 256 . 1 1 53 53 TYR CA C 13 56.78 0.50 . 1 . . . . . . . . 6500 1 257 . 1 1 53 53 TYR CB C 13 42.04 0.50 . 1 . . . . . . . . 6500 1 258 . 1 1 53 53 TYR H H 1 9.23 0.02 . 1 . . . . . . . . 6500 1 259 . 1 1 53 53 TYR C C 13 174.85 0.50 . 1 . . . . . . . . 6500 1 260 . 1 1 54 54 SER N N 15 115.46 0.03 . 1 . . . . . . . . 6500 1 261 . 1 1 54 54 SER CA C 13 55.44 0.50 . 1 . . . . . . . . 6500 1 262 . 1 1 54 54 SER CB C 13 66.33 0.50 . 1 . . . . . . . . 6500 1 263 . 1 1 54 54 SER H H 1 8.82 0.02 . 1 . . . . . . . . 6500 1 264 . 1 1 54 54 SER C C 13 173.13 0.50 . 1 . . . . . . . . 6500 1 265 . 1 1 55 55 MET N N 15 124.60 0.03 . 1 . . . . . . . . 6500 1 266 . 1 1 55 55 MET CA C 13 56.12 0.50 . 1 . . . . . . . . 6500 1 267 . 1 1 55 55 MET CB C 13 37.72 0.50 . 1 . . . . . . . . 6500 1 268 . 1 1 55 55 MET H H 1 8.57 0.02 . 1 . . . . . . . . 6500 1 269 . 1 1 55 55 MET C C 13 172.85 0.50 . 1 . . . . . . . . 6500 1 270 . 1 1 56 56 ILE N N 15 126.42 0.03 . 1 . . . . . . . . 6500 1 271 . 1 1 56 56 ILE CA C 13 60.22 0.50 . 1 . . . . . . . . 6500 1 272 . 1 1 56 56 ILE CB C 13 40.90 0.50 . 1 . . . . . . . . 6500 1 273 . 1 1 56 56 ILE H H 1 8.22 0.02 . 1 . . . . . . . . 6500 1 274 . 1 1 56 56 ILE C C 13 174.86 0.50 . 1 . . . . . . . . 6500 1 275 . 1 1 57 57 VAL N N 15 128.88 0.03 . 1 . . . . . . . . 6500 1 276 . 1 1 57 57 VAL CA C 13 61.78 0.50 . 1 . . . . . . . . 6500 1 277 . 1 1 57 57 VAL CB C 13 32.05 0.50 . 1 . . . . . . . . 6500 1 278 . 1 1 57 57 VAL H H 1 7.76 0.02 . 1 . . . . . . . . 6500 1 279 . 1 1 57 57 VAL C C 13 173.29 0.50 . 1 . . . . . . . . 6500 1 280 . 1 1 58 58 ASN N N 15 123.12 0.03 . 1 . . . . . . . . 6500 1 281 . 1 1 58 58 ASN CA C 13 50.88 0.50 . 1 . . . . . . . . 6500 1 282 . 1 1 58 58 ASN CB C 13 40.91 0.50 . 1 . . . . . . . . 6500 1 283 . 1 1 58 58 ASN H H 1 7.94 0.02 . 1 . . . . . . . . 6500 1 284 . 1 1 58 58 ASN C C 13 174.16 0.50 . 1 . . . . . . . . 6500 1 285 . 1 1 59 59 ASN N N 15 115.01 0.03 . 1 . . . . . . . . 6500 1 286 . 1 1 59 59 ASN CA C 13 53.60 0.50 . 1 . . . . . . . . 6500 1 287 . 1 1 59 59 ASN CB C 13 37.03 0.50 . 1 . . . . . . . . 6500 1 288 . 1 1 59 59 ASN H H 1 8.29 0.02 . 1 . . . . . . . . 6500 1 289 . 1 1 59 59 ASN C C 13 174.61 0.50 . 1 . . . . . . . . 6500 1 290 . 1 1 60 60 LEU N N 15 118.25 0.03 . 1 . . . . . . . . 6500 1 291 . 1 1 60 60 LEU CA C 13 55.97 0.50 . 1 . . . . . . . . 6500 1 292 . 1 1 60 60 LEU CB C 13 42.25 0.50 . 1 . . . . . . . . 6500 1 293 . 1 1 60 60 LEU H H 1 8.27 0.02 . 1 . . . . . . . . 6500 1 294 . 1 1 60 60 LEU C C 13 177.98 0.50 . 1 . . . . . . . . 6500 1 295 . 1 1 61 61 LEU N N 15 122.60 0.03 . 1 . . . . . . . . 6500 1 296 . 1 1 61 61 LEU CA C 13 58.63 0.50 . 1 . . . . . . . . 6500 1 297 . 1 1 61 61 LEU CB C 13 42.48 0.50 . 1 . . . . . . . . 6500 1 298 . 1 1 61 61 LEU H H 1 7.91 0.02 . 1 . . . . . . . . 6500 1 299 . 1 1 61 61 LEU C C 13 175.80 0.50 . 1 . . . . . . . . 6500 1 300 . 1 1 62 62 LYS N N 15 111.84 0.03 . 1 . . . . . . . . 6500 1 301 . 1 1 62 62 LYS CA C 13 51.14 0.50 . 1 . . . . . . . . 6500 1 302 . 1 1 62 62 LYS CB C 13 33.88 0.50 . 1 . . . . . . . . 6500 1 303 . 1 1 62 62 LYS H H 1 5.55 0.02 . 1 . . . . . . . . 6500 1 304 . 1 1 63 63 PRO CA C 13 62.26 0.50 . 1 . . . . . . . . 6500 1 305 . 1 1 63 63 PRO CB C 13 32.74 0.50 . 1 . . . . . . . . 6500 1 306 . 1 1 63 63 PRO C C 13 177.12 0.50 . 1 . . . . . . . . 6500 1 307 . 1 1 64 64 ILE N N 15 117.72 0.03 . 1 . . . . . . . . 6500 1 308 . 1 1 64 64 ILE CA C 13 58.88 0.50 . 1 . . . . . . . . 6500 1 309 . 1 1 64 64 ILE CB C 13 41.35 0.50 . 1 . . . . . . . . 6500 1 310 . 1 1 64 64 ILE H H 1 9.03 0.02 . 1 . . . . . . . . 6500 1 311 . 1 1 64 64 ILE C C 13 175.34 0.50 . 1 . . . . . . . . 6500 1 312 . 1 1 65 65 SER N N 15 114.39 0.03 . 1 . . . . . . . . 6500 1 313 . 1 1 65 65 SER CA C 13 55.46 0.50 . 1 . . . . . . . . 6500 1 314 . 1 1 65 65 SER CB C 13 62.69 0.50 . 1 . . . . . . . . 6500 1 315 . 1 1 65 65 SER H H 1 8.49 0.02 . 1 . . . . . . . . 6500 1 316 . 1 1 65 65 SER C C 13 176.18 0.50 . 1 . . . . . . . . 6500 1 317 . 1 1 66 66 VAL N N 15 132.03 0.03 . 1 . . . . . . . . 6500 1 318 . 1 1 66 66 VAL CA C 13 66.81 0.50 . 1 . . . . . . . . 6500 1 319 . 1 1 66 66 VAL CB C 13 31.61 0.50 . 1 . . . . . . . . 6500 1 320 . 1 1 66 66 VAL H H 1 8.78 0.02 . 1 . . . . . . . . 6500 1 321 . 1 1 66 66 VAL C C 13 178.07 0.50 . 1 . . . . . . . . 6500 1 322 . 1 1 67 67 GLU N N 15 117.62 0.03 . 1 . . . . . . . . 6500 1 323 . 1 1 67 67 GLU CA C 13 58.85 0.50 . 1 . . . . . . . . 6500 1 324 . 1 1 67 67 GLU CB C 13 28.42 0.50 . 1 . . . . . . . . 6500 1 325 . 1 1 67 67 GLU H H 1 9.06 0.02 . 1 . . . . . . . . 6500 1 326 . 1 1 67 67 GLU C C 13 177.12 0.50 . 1 . . . . . . . . 6500 1 327 . 1 1 68 68 SER N N 15 111.77 0.03 . 1 . . . . . . . . 6500 1 328 . 1 1 68 68 SER CA C 13 57.24 0.50 . 1 . . . . . . . . 6500 1 329 . 1 1 68 68 SER CB C 13 63.83 0.50 . 1 . . . . . . . . 6500 1 330 . 1 1 68 68 SER H H 1 6.89 0.02 . 1 . . . . . . . . 6500 1 331 . 1 1 68 68 SER C C 13 173.92 0.50 . 1 . . . . . . . . 6500 1 332 . 1 1 69 69 SER N N 15 120.94 0.03 . 1 . . . . . . . . 6500 1 333 . 1 1 69 69 SER CA C 13 59.96 0.50 . 1 . . . . . . . . 6500 1 334 . 1 1 69 69 SER CB C 13 61.57 0.50 . 1 . . . . . . . . 6500 1 335 . 1 1 69 69 SER H H 1 6.86 0.02 . 1 . . . . . . . . 6500 1 336 . 1 1 69 69 SER C C 13 172.55 0.50 . 1 . . . . . . . . 6500 1 337 . 1 1 70 70 SER N N 15 118.05 0.03 . 1 . . . . . . . . 6500 1 338 . 1 1 70 70 SER CA C 13 57.92 0.50 . 1 . . . . . . . . 6500 1 339 . 1 1 70 70 SER CB C 13 64.51 0.50 . 1 . . . . . . . . 6500 1 340 . 1 1 70 70 SER H H 1 9.15 0.02 . 1 . . . . . . . . 6500 1 341 . 1 1 70 70 SER C C 13 171.80 0.50 . 1 . . . . . . . . 6500 1 342 . 1 1 71 71 LYS N N 15 115.79 0.03 . 1 . . . . . . . . 6500 1 343 . 1 1 71 71 LYS CA C 13 53.60 0.50 . 1 . . . . . . . . 6500 1 344 . 1 1 71 71 LYS CB C 13 35.48 0.50 . 1 . . . . . . . . 6500 1 345 . 1 1 71 71 LYS H H 1 8.33 0.02 . 1 . . . . . . . . 6500 1 346 . 1 1 71 71 LYS C C 13 174.24 0.50 . 1 . . . . . . . . 6500 1 347 . 1 1 72 72 LYS N N 15 122.35 0.03 . 1 . . . . . . . . 6500 1 348 . 1 1 72 72 LYS CA C 13 54.96 0.50 . 1 . . . . . . . . 6500 1 349 . 1 1 72 72 LYS CB C 13 36.57 0.50 . 1 . . . . . . . . 6500 1 350 . 1 1 72 72 LYS H H 1 9.33 0.02 . 1 . . . . . . . . 6500 1 351 . 1 1 72 72 LYS C C 13 173.53 0.50 . 1 . . . . . . . . 6500 1 352 . 1 1 73 73 VAL N N 15 123.07 0.03 . 1 . . . . . . . . 6500 1 353 . 1 1 73 73 VAL CA C 13 61.43 0.50 . 1 . . . . . . . . 6500 1 354 . 1 1 73 73 VAL CB C 13 33.64 0.50 . 1 . . . . . . . . 6500 1 355 . 1 1 73 73 VAL H H 1 8.45 0.02 . 1 . . . . . . . . 6500 1 356 . 1 1 73 73 VAL C C 13 175.64 0.50 . 1 . . . . . . . . 6500 1 357 . 1 1 74 74 LYS N N 15 127.83 0.03 . 1 . . . . . . . . 6500 1 358 . 1 1 74 74 LYS CA C 13 53.85 0.50 . 1 . . . . . . . . 6500 1 359 . 1 1 74 74 LYS CB C 13 35.01 0.50 . 1 . . . . . . . . 6500 1 360 . 1 1 74 74 LYS H H 1 8.93 0.02 . 1 . . . . . . . . 6500 1 361 . 1 1 74 74 LYS C C 13 175.08 0.50 . 1 . . . . . . . . 6500 1 362 . 1 1 75 75 THR N N 15 116.50 0.03 . 1 . . . . . . . . 6500 1 363 . 1 1 75 75 THR CA C 13 65.18 0.50 . 1 . . . . . . . . 6500 1 364 . 1 1 75 75 THR CB C 13 67.91 0.50 . 1 . . . . . . . . 6500 1 365 . 1 1 75 75 THR H H 1 7.78 0.02 . 1 . . . . . . . . 6500 1 366 . 1 1 75 75 THR C C 13 176.19 0.50 . 1 . . . . . . . . 6500 1 367 . 1 1 76 76 ASP N N 15 128.53 0.03 . 1 . . . . . . . . 6500 1 368 . 1 1 76 76 ASP CA C 13 57.00 0.50 . 1 . . . . . . . . 6500 1 369 . 1 1 76 76 ASP CB C 13 40.69 0.50 . 1 . . . . . . . . 6500 1 370 . 1 1 76 76 ASP H H 1 9.63 0.02 . 1 . . . . . . . . 6500 1 371 . 1 1 76 76 ASP C C 13 174.11 0.50 . 1 . . . . . . . . 6500 1 372 . 1 1 77 77 THR N N 15 115.81 0.03 . 1 . . . . . . . . 6500 1 373 . 1 1 77 77 THR CA C 13 62.28 0.50 . 1 . . . . . . . . 6500 1 374 . 1 1 77 77 THR CB C 13 73.17 0.50 . 1 . . . . . . . . 6500 1 375 . 1 1 77 77 THR H H 1 8.02 0.02 . 1 . . . . . . . . 6500 1 376 . 1 1 77 77 THR C C 13 172.30 0.50 . 1 . . . . . . . . 6500 1 377 . 1 1 78 78 VAL N N 15 126.41 0.03 . 1 . . . . . . . . 6500 1 378 . 1 1 78 78 VAL CA C 13 61.79 0.50 . 1 . . . . . . . . 6500 1 379 . 1 1 78 78 VAL CB C 13 33.63 0.50 . 1 . . . . . . . . 6500 1 380 . 1 1 78 78 VAL H H 1 9.13 0.02 . 1 . . . . . . . . 6500 1 381 . 1 1 78 78 VAL C C 13 173.28 0.50 . 1 . . . . . . . . 6500 1 382 . 1 1 79 79 ILE N N 15 127.86 0.03 . 1 . . . . . . . . 6500 1 383 . 1 1 79 79 ILE CA C 13 59.53 0.50 . 1 . . . . . . . . 6500 1 384 . 1 1 79 79 ILE CB C 13 39.55 0.50 . 1 . . . . . . . . 6500 1 385 . 1 1 79 79 ILE H H 1 8.99 0.02 . 1 . . . . . . . . 6500 1 386 . 1 1 79 79 ILE C C 13 175.04 0.50 . 1 . . . . . . . . 6500 1 387 . 1 1 80 80 ILE N N 15 128.46 0.03 . 1 . . . . . . . . 6500 1 388 . 1 1 80 80 ILE CA C 13 59.53 0.50 . 1 . . . . . . . . 6500 1 389 . 1 1 80 80 ILE CB C 13 37.05 0.50 . 1 . . . . . . . . 6500 1 390 . 1 1 80 80 ILE H H 1 9.22 0.02 . 1 . . . . . . . . 6500 1 391 . 1 1 80 80 ILE C C 13 174.16 0.50 . 1 . . . . . . . . 6500 1 392 . 1 1 81 81 LEU N N 15 128.70 0.03 . 1 . . . . . . . . 6500 1 393 . 1 1 81 81 LEU CA C 13 53.64 0.50 . 1 . . . . . . . . 6500 1 394 . 1 1 81 81 LEU CB C 13 41.58 0.50 . 1 . . . . . . . . 6500 1 395 . 1 1 81 81 LEU H H 1 8.64 0.02 . 1 . . . . . . . . 6500 1 396 . 1 1 81 81 LEU C C 13 175.01 0.50 . 1 . . . . . . . . 6500 1 397 . 1 1 82 82 CYS N N 15 121.17 0.03 . 1 . . . . . . . . 6500 1 398 . 1 1 82 82 CYS CA C 13 56.81 0.50 . 1 . . . . . . . . 6500 1 399 . 1 1 82 82 CYS CB C 13 27.53 0.50 . 1 . . . . . . . . 6500 1 400 . 1 1 82 82 CYS H H 1 8.92 0.02 . 1 . . . . . . . . 6500 1 401 . 1 1 82 82 CYS C C 13 174.15 0.50 . 1 . . . . . . . . 6500 1 402 . 1 1 83 83 ARG N N 15 129.24 0.03 . 1 . . . . . . . . 6500 1 403 . 1 1 83 83 ARG CA C 13 54.28 0.50 . 1 . . . . . . . . 6500 1 404 . 1 1 83 83 ARG CB C 13 29.76 0.50 . 1 . . . . . . . . 6500 1 405 . 1 1 83 83 ARG H H 1 8.59 0.02 . 1 . . . . . . . . 6500 1 406 . 1 1 83 83 ARG C C 13 175.03 0.50 . 1 . . . . . . . . 6500 1 407 . 1 1 84 84 LYS N N 15 130.33 0.03 . 1 . . . . . . . . 6500 1 408 . 1 1 84 84 LYS CA C 13 58.18 0.50 . 1 . . . . . . . . 6500 1 409 . 1 1 84 84 LYS CB C 13 33.66 0.50 . 1 . . . . . . . . 6500 1 410 . 1 1 84 84 LYS H H 1 8.35 0.02 . 1 . . . . . . . . 6500 1 411 . 1 1 84 84 LYS C C 13 176.15 0.50 . 1 . . . . . . . . 6500 1 412 . 1 1 85 85 LYS N N 15 124.08 0.03 . 1 . . . . . . . . 6500 1 413 . 1 1 85 85 LYS CA C 13 59.29 0.50 . 1 . . . . . . . . 6500 1 414 . 1 1 85 85 LYS CB C 13 32.29 0.50 . 1 . . . . . . . . 6500 1 415 . 1 1 85 85 LYS H H 1 7.73 0.02 . 1 . . . . . . . . 6500 1 416 . 1 1 85 85 LYS C C 13 176.43 0.50 . 1 . . . . . . . . 6500 1 417 . 1 1 86 86 ALA N N 15 121.64 0.03 . 1 . . . . . . . . 6500 1 418 . 1 1 86 86 ALA CA C 13 49.78 0.50 . 1 . . . . . . . . 6500 1 419 . 1 1 86 86 ALA CB C 13 17.55 0.50 . 1 . . . . . . . . 6500 1 420 . 1 1 86 86 ALA H H 1 8.06 0.02 . 1 . . . . . . . . 6500 1 421 . 1 1 86 86 ALA C C 13 176.41 0.50 . 1 . . . . . . . . 6500 1 422 . 1 1 87 87 GLU N N 15 123.98 0.03 . 1 . . . . . . . . 6500 1 423 . 1 1 87 87 GLU CA C 13 56.36 0.50 . 1 . . . . . . . . 6500 1 424 . 1 1 87 87 GLU CB C 13 29.57 0.50 . 1 . . . . . . . . 6500 1 425 . 1 1 87 87 GLU H H 1 8.28 0.02 . 1 . . . . . . . . 6500 1 426 . 1 1 87 87 GLU C C 13 176.65 0.50 . 1 . . . . . . . . 6500 1 427 . 1 1 88 88 ASN N N 15 115.07 0.03 . 1 . . . . . . . . 6500 1 428 . 1 1 88 88 ASN CA C 13 54.55 0.50 . 1 . . . . . . . . 6500 1 429 . 1 1 88 88 ASN CB C 13 36.59 0.50 . 1 . . . . . . . . 6500 1 430 . 1 1 88 88 ASN H H 1 9.20 0.02 . 1 . . . . . . . . 6500 1 431 . 1 1 88 88 ASN C C 13 174.31 0.50 . 1 . . . . . . . . 6500 1 432 . 1 1 89 89 THR N N 15 113.09 0.03 . 1 . . . . . . . . 6500 1 433 . 1 1 89 89 THR CA C 13 61.35 0.50 . 1 . . . . . . . . 6500 1 434 . 1 1 89 89 THR CB C 13 70.64 0.50 . 1 . . . . . . . . 6500 1 435 . 1 1 89 89 THR H H 1 6.98 0.02 . 1 . . . . . . . . 6500 1 436 . 1 1 89 89 THR C C 13 173.53 0.50 . 1 . . . . . . . . 6500 1 437 . 1 1 90 90 ARG N N 15 131.88 0.03 . 1 . . . . . . . . 6500 1 438 . 1 1 90 90 ARG CA C 13 56.12 0.50 . 1 . . . . . . . . 6500 1 439 . 1 1 90 90 ARG CB C 13 30.48 0.50 . 1 . . . . . . . . 6500 1 440 . 1 1 90 90 ARG H H 1 9.05 0.02 . 1 . . . . . . . . 6500 1 441 . 1 1 90 90 ARG C C 13 176.27 0.50 . 1 . . . . . . . . 6500 1 442 . 1 1 91 91 TRP N N 15 131.31 0.03 . 1 . . . . . . . . 6500 1 443 . 1 1 91 91 TRP CA C 13 56.33 0.50 . 1 . . . . . . . . 6500 1 444 . 1 1 91 91 TRP CB C 13 28.44 0.50 . 1 . . . . . . . . 6500 1 445 . 1 1 91 91 TRP H H 1 10.06 0.02 . 1 . . . . . . . . 6500 1 446 . 1 1 91 91 TRP C C 13 176.80 0.50 . 1 . . . . . . . . 6500 1 447 . 1 1 92 92 ASP N N 15 123.47 0.03 . 1 . . . . . . . . 6500 1 448 . 1 1 92 92 ASP CA C 13 55.89 0.50 . 1 . . . . . . . . 6500 1 449 . 1 1 92 92 ASP CB C 13 40.47 0.50 . 1 . . . . . . . . 6500 1 450 . 1 1 92 92 ASP H H 1 9.03 0.02 . 1 . . . . . . . . 6500 1 451 . 1 1 92 92 ASP C C 13 174.24 0.50 . 1 . . . . . . . . 6500 1 452 . 1 1 93 93 TYR N N 15 115.22 0.03 . 1 . . . . . . . . 6500 1 453 . 1 1 93 93 TYR CA C 13 55.66 0.50 . 1 . . . . . . . . 6500 1 454 . 1 1 93 93 TYR CB C 13 42.96 0.50 . 1 . . . . . . . . 6500 1 455 . 1 1 93 93 TYR H H 1 7.43 0.02 . 1 . . . . . . . . 6500 1 456 . 1 1 93 93 TYR C C 13 172.90 0.50 . 1 . . . . . . . . 6500 1 457 . 1 1 94 94 LEU N N 15 120.04 0.03 . 1 . . . . . . . . 6500 1 458 . 1 1 94 94 LEU CA C 13 57.02 0.50 . 1 . . . . . . . . 6500 1 459 . 1 1 94 94 LEU CB C 13 41.34 0.50 . 1 . . . . . . . . 6500 1 460 . 1 1 94 94 LEU H H 1 8.27 0.02 . 1 . . . . . . . . 6500 1 461 . 1 1 94 94 LEU C C 13 177.19 0.50 . 1 . . . . . . . . 6500 1 462 . 1 1 95 95 THR N N 15 124.69 0.03 . 1 . . . . . . . . 6500 1 463 . 1 1 95 95 THR CA C 13 57.93 0.50 . 1 . . . . . . . . 6500 1 464 . 1 1 95 95 THR CB C 13 72.70 0.50 . 1 . . . . . . . . 6500 1 465 . 1 1 95 95 THR H H 1 6.98 0.02 . 1 . . . . . . . . 6500 1 stop_ save_