data_18025 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18025 _Entry.Title ; hUBR2 ubr-box assigments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-10-26 _Entry.Accession_date 2011-10-26 _Entry.Last_release_date 2011-11-29 _Entry.Original_release_date 2011-11-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Edna Matta-Camacho . P. . 18025 2 Guennadi Kozlov . . . 18025 3 Kalle Gehring . . . 18025 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'GRASP (Groupe de Recherche Ax sur la Structure des Prot ines)' . 18025 2 . 'McGill University' . 18025 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18025 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 64 18025 '1H chemical shifts' 64 18025 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 . . 2011-11-29 2011-10-26 original author . 18025 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 18025 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title '1H and 15N Assigned Chemical Shifts for hUBR2 ubr-box' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Edna Matta-Camacho . . . 18025 1 2 Guennadi Kozlov . . . 18025 1 3 Kalle Gehring . . . 18025 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID assignments 18025 1 hUBR2 18025 1 NMR 18025 1 ubr-box 18025 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18025 _Assembly.ID 1 _Assembly.Name 'hUBR2 ubr-box' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8226 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'hUBR2 ubr-box' 1 $ubr2-box A . yes native no no . . . 18025 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 3NY1 . . X-ray 2.1 . 'homologous UBR1 ubr-box' 18025 1 yes PDB 3NY2 . . X-ray 2.6 . . 18025 1 yes PDB 3NY3 . . X-ray 1.6 . . 18025 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ubr2-box _Entity.Sf_category entity _Entity.Sf_framecode ubr2-box _Entity.Entry_ID 18025 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ubr2-box _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 ; GPLGSLCGRVFKVGEPTYSC RDCAVDPTCVLCMECFLGSI HRDHRYRMTTSGGGGFCDCG DTEAWKEGPYCQKHE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 75 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _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 2015-11-25 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 yes PDB 3NY1 . . . . . . . . . . . . . . . . 18025 1 2 yes PDB 3NY2 . . . . . . . . . . . . . . . . 18025 1 3 yes PDB 3NY3 . . . . . . . . . . . . . . . . 18025 1 4 no PDB 3NY2 . "Structure Of The Ubr-Box Of Ubr2 Ubiquitin Ligase" . . . . . 100.00 75 100.00 100.00 8.34e-47 . . . . 18025 1 5 no PDB 3NY3 . "Structure Of The Ubr-Box Of Ubr2 In Complex With N-Degron" . . . . . 100.00 75 100.00 100.00 8.34e-47 . . . . 18025 1 6 no DBJ BAE25301 . "unnamed protein product [Mus musculus]" . . . . . 93.33 1755 98.57 100.00 5.96e-45 . . . . 18025 1 7 no DBJ BAE27917 . "unnamed protein product [Mus musculus]" . . . . . 93.33 1755 97.14 98.57 1.83e-44 . . . . 18025 1 8 no DBJ BAJ06628 . "UBR2 [Rattus norvegicus]" . . . . . 93.33 1755 97.14 100.00 9.77e-45 . . . . 18025 1 9 no GB AAH24217 . "UBR2 protein [Homo sapiens]" . . . . . 93.33 439 100.00 100.00 6.08e-43 . . . . 18025 1 10 no GB AAH64512 . "UBR2 protein [Homo sapiens]" . . . . . 93.33 439 100.00 100.00 6.08e-43 . . . . 18025 1 11 no GB AAH75642 . "Ubiquitin protein ligase E3 component n-recognin 2 [Mus musculus]" . . . . . 93.33 1755 98.57 100.00 5.79e-45 . . . . 18025 1 12 no GB AAI56046 . "Ubiquitin protein ligase E3 component n-recognin 2, partial [synthetic construct]" . . . . . 93.33 1755 100.00 100.00 8.94e-46 . . . . 18025 1 13 no GB AAL32101 . "ubiquitin ligase E3 alpha-II [Homo sapiens]" . . . . . 93.33 1755 100.00 100.00 8.94e-46 . . . . 18025 1 14 no REF NP_001170845 . "E3 ubiquitin-protein ligase UBR2 isoform 2 [Mus musculus]" . . . . . 93.33 1755 98.57 100.00 5.96e-45 . . . . 18025 1 15 no REF NP_001171542 . "E3 ubiquitin-protein ligase UBR2 [Rattus norvegicus]" . . . . . 93.33 1755 97.14 100.00 9.77e-45 . . . . 18025 1 16 no REF NP_001171730 . "E3 ubiquitin-protein ligase UBR2 isoform 2 [Homo sapiens]" . . . . . 93.33 439 100.00 100.00 6.08e-43 . . . . 18025 1 17 no REF NP_001179567 . "E3 ubiquitin-protein ligase UBR2 [Bos taurus]" . . . . . 93.33 1756 98.57 100.00 4.73e-45 . . . . 18025 1 18 no REF NP_056070 . "E3 ubiquitin-protein ligase UBR2 isoform 1 [Homo sapiens]" . . . . . 93.33 1755 100.00 100.00 8.94e-46 . . . . 18025 1 19 no SP Q6WKZ8 . "RecName: Full=E3 ubiquitin-protein ligase UBR2; AltName: Full=N-recognin-2; AltName: Full=Ubiquitin-protein ligase E3-alpha-2; " . . . . . 93.33 1755 98.57 100.00 5.79e-45 . . . . 18025 1 20 no SP Q8IWV8 . "RecName: Full=E3 ubiquitin-protein ligase UBR2; AltName: Full=N-recognin-2; AltName: Full=Ubiquitin-protein ligase E3-alpha-2; " . . . . . 93.33 1755 100.00 100.00 8.94e-46 . . . . 18025 1 21 no TPG DAA16585 . "TPA: ubiquitin protein ligase E3 component n-recognin 2 [Bos taurus]" . . . . . 93.33 1756 98.57 100.00 4.73e-45 . . . . 18025 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'N-end rule recognition element' 18025 1 'N-terminal recognition' 18025 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 93 GLY . 18025 1 2 94 PRO . 18025 1 3 95 LEU . 18025 1 4 96 GLY . 18025 1 5 97 SER . 18025 1 6 98 LEU . 18025 1 7 99 CYS . 18025 1 8 100 GLY . 18025 1 9 101 ARG . 18025 1 10 102 VAL . 18025 1 11 103 PHE . 18025 1 12 104 LYS . 18025 1 13 105 VAL . 18025 1 14 106 GLY . 18025 1 15 107 GLU . 18025 1 16 108 PRO . 18025 1 17 109 THR . 18025 1 18 110 TYR . 18025 1 19 111 SER . 18025 1 20 112 CYS . 18025 1 21 113 ARG . 18025 1 22 114 ASP . 18025 1 23 115 CYS . 18025 1 24 116 ALA . 18025 1 25 117 VAL . 18025 1 26 118 ASP . 18025 1 27 119 PRO . 18025 1 28 120 THR . 18025 1 29 121 CYS . 18025 1 30 122 VAL . 18025 1 31 123 LEU . 18025 1 32 124 CYS . 18025 1 33 125 MET . 18025 1 34 126 GLU . 18025 1 35 127 CYS . 18025 1 36 128 PHE . 18025 1 37 129 LEU . 18025 1 38 130 GLY . 18025 1 39 131 SER . 18025 1 40 132 ILE . 18025 1 41 133 HIS . 18025 1 42 134 ARG . 18025 1 43 135 ASP . 18025 1 44 136 HIS . 18025 1 45 137 ARG . 18025 1 46 138 TYR . 18025 1 47 139 ARG . 18025 1 48 140 MET . 18025 1 49 141 THR . 18025 1 50 142 THR . 18025 1 51 143 SER . 18025 1 52 144 GLY . 18025 1 53 145 GLY . 18025 1 54 146 GLY . 18025 1 55 147 GLY . 18025 1 56 148 PHE . 18025 1 57 149 CYS . 18025 1 58 150 ASP . 18025 1 59 151 CYS . 18025 1 60 152 GLY . 18025 1 61 153 ASP . 18025 1 62 154 THR . 18025 1 63 155 GLU . 18025 1 64 156 ALA . 18025 1 65 157 TRP . 18025 1 66 158 LYS . 18025 1 67 159 GLU . 18025 1 68 160 GLY . 18025 1 69 161 PRO . 18025 1 70 162 TYR . 18025 1 71 163 CYS . 18025 1 72 164 GLN . 18025 1 73 165 LYS . 18025 1 74 166 HIS . 18025 1 75 167 GLU . 18025 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 18025 1 . PRO 2 2 18025 1 . LEU 3 3 18025 1 . GLY 4 4 18025 1 . SER 5 5 18025 1 . LEU 6 6 18025 1 . CYS 7 7 18025 1 . GLY 8 8 18025 1 . ARG 9 9 18025 1 . VAL 10 10 18025 1 . PHE 11 11 18025 1 . LYS 12 12 18025 1 . VAL 13 13 18025 1 . GLY 14 14 18025 1 . GLU 15 15 18025 1 . PRO 16 16 18025 1 . THR 17 17 18025 1 . TYR 18 18 18025 1 . SER 19 19 18025 1 . CYS 20 20 18025 1 . ARG 21 21 18025 1 . ASP 22 22 18025 1 . CYS 23 23 18025 1 . ALA 24 24 18025 1 . VAL 25 25 18025 1 . ASP 26 26 18025 1 . PRO 27 27 18025 1 . THR 28 28 18025 1 . CYS 29 29 18025 1 . VAL 30 30 18025 1 . LEU 31 31 18025 1 . CYS 32 32 18025 1 . MET 33 33 18025 1 . GLU 34 34 18025 1 . CYS 35 35 18025 1 . PHE 36 36 18025 1 . LEU 37 37 18025 1 . GLY 38 38 18025 1 . SER 39 39 18025 1 . ILE 40 40 18025 1 . HIS 41 41 18025 1 . ARG 42 42 18025 1 . ASP 43 43 18025 1 . HIS 44 44 18025 1 . ARG 45 45 18025 1 . TYR 46 46 18025 1 . ARG 47 47 18025 1 . MET 48 48 18025 1 . THR 49 49 18025 1 . THR 50 50 18025 1 . SER 51 51 18025 1 . GLY 52 52 18025 1 . GLY 53 53 18025 1 . GLY 54 54 18025 1 . GLY 55 55 18025 1 . PHE 56 56 18025 1 . CYS 57 57 18025 1 . ASP 58 58 18025 1 . CYS 59 59 18025 1 . GLY 60 60 18025 1 . ASP 61 61 18025 1 . THR 62 62 18025 1 . GLU 63 63 18025 1 . ALA 64 64 18025 1 . TRP 65 65 18025 1 . LYS 66 66 18025 1 . GLU 67 67 18025 1 . GLY 68 68 18025 1 . PRO 69 69 18025 1 . TYR 70 70 18025 1 . CYS 71 71 18025 1 . GLN 72 72 18025 1 . LYS 73 73 18025 1 . HIS 74 74 18025 1 . GLU 75 75 18025 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 18025 _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 $ubr2-box . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18025 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 18025 _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 $ubr2-box . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEX6P1 . . . . . . 18025 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18025 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ubr2-box [U-15N] . . 1 $ubr2-box . . 1 . . mM . . . . 18025 1 2 zinc 'natural abundance' . . . . . . 10 . . uM . . . . 18025 1 3 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 18025 1 4 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 18025 1 5 beta-mercaptoethanol 'natural abundance' . . . . . . 2 . . mM . . . . 18025 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18025 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.02 . M 18025 1 pH 7.6 . pH 18025 1 pressure 1 . atm 18025 1 temperature 301 . K 18025 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18025 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUKER . . 18025 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18025 1 processing 18025 1 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 18025 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18025 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 18025 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 18025 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18025 1 2 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18025 1 3 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18025 1 4 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18025 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18025 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 1 _NMR_spec_expt.Software_label $TOPSPIN _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_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18025 _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 external direct 1 . . . . . . . . . 18025 1 N 15 DSS 'methyl protons' . . . . ppm 0 external direct . . . . . . . . . . 18025 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18025 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18025 1 2 '3D CBCA(CO)NH' . . . 18025 1 3 '3D HNCACB' . . . 18025 1 4 '2D 1H-1H NOESY' . . . 18025 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 3 3 LEU H H 1 8.40022 0.02753 . 1 . . . . 95 LEU H . 18025 1 2 . 1 1 3 3 LEU N N 15 121.28682 0.22762 . 1 . . . . 95 LEU N . 18025 1 3 . 1 1 4 4 GLY H H 1 7.86144 0.04237 . 1 . . . . 96 GLY H . 18025 1 4 . 1 1 4 4 GLY N N 15 109.45998 0.22701 . 1 . . . . 96 GLY N . 18025 1 5 . 1 1 5 5 SER H H 1 8.44424 0.03539 . 1 . . . . 97 SER H . 18025 1 6 . 1 1 5 5 SER N N 15 117.62519 0.23219 . 1 . . . . 97 SER N . 18025 1 7 . 1 1 6 6 LEU H H 1 8.01064 0.02618 . 1 . . . . 98 LEU H . 18025 1 8 . 1 1 6 6 LEU N N 15 119.93896 0.26609 . 1 . . . . 98 LEU N . 18025 1 9 . 1 1 7 7 CYS H H 1 7.38461 0.02353 . 1 . . . . 99 CYS H . 18025 1 10 . 1 1 7 7 CYS N N 15 120.89639 0.24351 . 1 . . . . 99 CYS N . 18025 1 11 . 1 1 8 8 GLY H H 1 8.08001 0.02172 . 1 . . . . 100 GLY H . 18025 1 12 . 1 1 8 8 GLY N N 15 102.74307 0.34402 . 1 . . . . 100 GLY N . 18025 1 13 . 1 1 9 9 ARG H H 1 8.25033 0.03138 . 1 . . . . 101 ARG H . 18025 1 14 . 1 1 9 9 ARG N N 15 122.92089 0.28848 . 1 . . . . 101 ARG N . 18025 1 15 . 1 1 10 10 VAL H H 1 8.10276 0.02469 . 1 . . . . 102 VAL H . 18025 1 16 . 1 1 10 10 VAL N N 15 126.59548 0.24765 . 1 . . . . 102 VAL N . 18025 1 17 . 1 1 11 11 PHE H H 1 7.70126 0.02878 . 1 . . . . 103 PHE H . 18025 1 18 . 1 1 11 11 PHE N N 15 126.03182 0.24557 . 1 . . . . 103 PHE N . 18025 1 19 . 1 1 12 12 LYS H H 1 9.19798 0.02863 . 1 . . . . 104 LYS H . 18025 1 20 . 1 1 12 12 LYS N N 15 124.12737 0.2528 . 1 . . . . 104 LYS N . 18025 1 21 . 1 1 13 13 VAL H H 1 8.27545 0.02204 . 1 . . . . 105 VAL H . 18025 1 22 . 1 1 13 13 VAL N N 15 120.45807 0.27619 . 1 . . . . 105 VAL N . 18025 1 23 . 1 1 14 14 GLY H H 1 8.71243 0.02909 . 1 . . . . 106 GLY H . 18025 1 24 . 1 1 14 14 GLY N N 15 114.79019 0.2374 . 1 . . . . 106 GLY N . 18025 1 25 . 1 1 15 15 GLU H H 1 7.59534 0.04136 . 1 . . . . 107 GLU H . 18025 1 26 . 1 1 15 15 GLU N N 15 119.32731 0.23284 . 1 . . . . 107 GLU N . 18025 1 27 . 1 1 17 17 THR H H 1 8.15659 0.03044 . 1 . . . . 109 THR H . 18025 1 28 . 1 1 17 17 THR N N 15 111.65003 0.24273 . 1 . . . . 109 THR N . 18025 1 29 . 1 1 18 18 TYR H H 1 8.96002 0.03408 . 1 . . . . 110 TYR H . 18025 1 30 . 1 1 18 18 TYR N N 15 120.27402 0.2248 . 1 . . . . 110 TYR N . 18025 1 31 . 1 1 19 19 SER H H 1 8.82407 0.0252 . 1 . . . . 111 SER H . 18025 1 32 . 1 1 19 19 SER N N 15 113.91252 0.23894 . 1 . . . . 111 SER N . 18025 1 33 . 1 1 20 20 CYS H H 1 7.44970 0.03125 . 1 . . . . 112 CYS H . 18025 1 34 . 1 1 20 20 CYS N N 15 123.77451 0.25361 . 1 . . . . 112 CYS N . 18025 1 35 . 1 1 21 21 ARG H H 1 9.28277 0.03561 . 1 . . . . 113 ARG H . 18025 1 36 . 1 1 21 21 ARG N N 15 128.06129 0.27081 . 1 . . . . 113 ARG N . 18025 1 37 . 1 1 22 22 ASP H H 1 8.52135 0.03284 . 1 . . . . 114 ASP H . 18025 1 38 . 1 1 22 22 ASP N N 15 118.06771 0.256 . 1 . . . . 114 ASP N . 18025 1 39 . 1 1 23 23 CYS H H 1 8.18906 0.03643 . 1 . . . . 115 CYS H . 18025 1 40 . 1 1 23 23 CYS N N 15 116.97998 0.22941 . 1 . . . . 115 CYS N . 18025 1 41 . 1 1 24 24 ALA H H 1 8.26680 0.03094 . 1 . . . . 116 ALA H . 18025 1 42 . 1 1 24 24 ALA N N 15 121.52483 0.28945 . 1 . . . . 116 ALA N . 18025 1 43 . 1 1 25 25 VAL H H 1 8.09968 0.03674 . 1 . . . . 117 VAL H . 18025 1 44 . 1 1 25 25 VAL N N 15 122.69312 0.26024 . 1 . . . . 117 VAL N . 18025 1 45 . 1 1 26 26 ASP H H 1 7.37362 0.02939 . 1 . . . . 118 ASP H . 18025 1 46 . 1 1 26 26 ASP N N 15 118.84435 0.28959 . 1 . . . . 118 ASP N . 18025 1 47 . 1 1 28 28 THR H H 1 8.36763 0.03382 . 1 . . . . 120 THR H . 18025 1 48 . 1 1 28 28 THR N N 15 107.90180 0.27568 . 1 . . . . 120 THR N . 18025 1 49 . 1 1 29 29 CYS H H 1 7.43667 0.0336 . 1 . . . . 121 CYS H . 18025 1 50 . 1 1 29 29 CYS N N 15 123.10814 0.28241 . 1 . . . . 121 CYS N . 18025 1 51 . 1 1 30 30 VAL H H 1 9.72350 0.06226 . 1 . . . . 122 VAL H . 18025 1 52 . 1 1 30 30 VAL N N 15 120.03683 0.27888 . 1 . . . . 122 VAL N . 18025 1 53 . 1 1 31 31 LEU H H 1 7.95810 0.04168 . 1 . . . . 123 LEU H . 18025 1 54 . 1 1 31 31 LEU N N 15 113.23468 0.23679 . 1 . . . . 123 LEU N . 18025 1 55 . 1 1 32 32 CYS H H 1 7.03058 0.03553 . 1 . . . . 124 CYS H . 18025 1 56 . 1 1 32 32 CYS N N 15 121.90364 0.23208 . 1 . . . . 124 CYS N . 18025 1 57 . 1 1 33 33 MET H H 1 9.77037 0.04136 . 1 . . . . 125 MET H . 18025 1 58 . 1 1 33 33 MET N N 15 120.99576 0.22324 . 1 . . . . 125 MET N . 18025 1 59 . 1 1 34 34 GLU H H 1 8.47404 0.03524 . 1 . . . . 126 GLU H . 18025 1 60 . 1 1 34 34 GLU N N 15 118.97495 0.2416 . 1 . . . . 126 GLU N . 18025 1 61 . 1 1 35 35 CYS H H 1 8.93258 0.02837 . 1 . . . . 127 CYS H . 18025 1 62 . 1 1 35 35 CYS N N 15 123.38214 0.20658 . 1 . . . . 127 CYS N . 18025 1 63 . 1 1 36 36 PHE H H 1 9.07341 0.02514 . 1 . . . . 128 PHE H . 18025 1 64 . 1 1 36 36 PHE N N 15 119.18223 0.23922 . 1 . . . . 128 PHE N . 18025 1 65 . 1 1 37 37 LEU H H 1 8.34951 0.03551 . 1 . . . . 129 LEU H . 18025 1 66 . 1 1 37 37 LEU N N 15 118.19425 0.23388 . 1 . . . . 129 LEU N . 18025 1 67 . 1 1 38 38 GLY H H 1 7.23207 0.02753 . 1 . . . . 130 GLY H . 18025 1 68 . 1 1 38 38 GLY N N 15 106.04511 0.25576 . 1 . . . . 130 GLY N . 18025 1 69 . 1 1 40 40 ILE H H 1 8.29415 0.02385 . 1 . . . . 132 ILE H . 18025 1 70 . 1 1 40 40 ILE N N 15 114.06971 0.25571 . 1 . . . . 132 ILE N . 18025 1 71 . 1 1 41 41 HIS H H 1 6.96156 0.02841 . 1 . . . . 133 HIS H . 18025 1 72 . 1 1 41 41 HIS N N 15 116.99135 0.21612 . 1 . . . . 133 HIS N . 18025 1 73 . 1 1 42 42 ARG H H 1 6.34857 0.0323 . 1 . . . . 134 ARG H . 18025 1 74 . 1 1 42 42 ARG N N 15 116.82705 0.22259 . 1 . . . . 134 ARG N . 18025 1 75 . 1 1 43 43 ASP H H 1 6.73558 0.03943 . 1 . . . . 135 ASP H . 18025 1 76 . 1 1 43 43 ASP N N 15 116.58913 0.24965 . 1 . . . . 135 ASP N . 18025 1 77 . 1 1 44 44 HIS H H 1 7.65942 0.03819 . 1 . . . . 136 HIS H . 18025 1 78 . 1 1 44 44 HIS N N 15 121.54683 0.21542 . 1 . . . . 136 HIS N . 18025 1 79 . 1 1 45 45 ARG H H 1 8.47017 0.02741 . 1 . . . . 137 ARG H . 18025 1 80 . 1 1 45 45 ARG N N 15 121.43745 0.25666 . 1 . . . . 137 ARG N . 18025 1 81 . 1 1 46 46 TYR H H 1 7.98622 0.03352 . 1 . . . . 138 TYR H . 18025 1 82 . 1 1 46 46 TYR N N 15 121.32213 0.22807 . 1 . . . . 138 TYR N . 18025 1 83 . 1 1 47 47 ARG H H 1 8.73802 0.04194 . 1 . . . . 139 ARG H . 18025 1 84 . 1 1 47 47 ARG N N 15 119.90817 0.27837 . 1 . . . . 139 ARG N . 18025 1 85 . 1 1 49 49 THR H H 1 8.50410 0.03914 . 1 . . . . 141 THR H . 18025 1 86 . 1 1 49 49 THR N N 15 120.93950 0.25713 . 1 . . . . 141 THR N . 18025 1 87 . 1 1 51 51 SER H H 1 8.91389 0.03027 . 1 . . . . 143 SER H . 18025 1 88 . 1 1 51 51 SER N N 15 119.44209 0.19952 . 1 . . . . 143 SER N . 18025 1 89 . 1 1 53 53 GLY H H 1 8.97505 0.04216 . 1 . . . . 145 GLY H . 18025 1 90 . 1 1 53 53 GLY N N 15 110.68284 0.31428 . 1 . . . . 145 GLY N . 18025 1 91 . 1 1 54 54 GLY H H 1 7.81439 0.03654 . 1 . . . . 146 GLY H . 18025 1 92 . 1 1 54 54 GLY N N 15 112.44775 0.28222 . 1 . . . . 146 GLY N . 18025 1 93 . 1 1 55 55 GLY H H 1 7.69177 0.03626 . 1 . . . . 147 GLY H . 18025 1 94 . 1 1 55 55 GLY N N 15 105.78366 0.23937 . 1 . . . . 147 GLY N . 18025 1 95 . 1 1 56 56 PHE H H 1 7.73060 0.02865 . 1 . . . . 148 PHE H . 18025 1 96 . 1 1 56 56 PHE N N 15 113.04458 0.20903 . 1 . . . . 148 PHE N . 18025 1 97 . 1 1 57 57 CYS H H 1 7.83201 0.04433 . 1 . . . . 149 CYS H . 18025 1 98 . 1 1 57 57 CYS N N 15 121.05697 0.26642 . 1 . . . . 149 CYS N . 18025 1 99 . 1 1 58 58 ASP H H 1 9.67130 0.02715 . 1 . . . . 150 ASP H . 18025 1 100 . 1 1 58 58 ASP N N 15 127.98857 0.29072 . 1 . . . . 150 ASP N . 18025 1 101 . 1 1 59 59 CYS H H 1 9.71636 0.02295 . 1 . . . . 151 CYS H . 18025 1 102 . 1 1 59 59 CYS N N 15 130.07935 0.24544 . 1 . . . . 151 CYS N . 18025 1 103 . 1 1 60 60 GLY H H 1 9.17718 0.03506 . 1 . . . . 152 GLY H . 18025 1 104 . 1 1 60 60 GLY N N 15 118.73461 0.24751 . 1 . . . . 152 GLY N . 18025 1 105 . 1 1 61 61 ASP H H 1 7.81803 0.0359 . 1 . . . . 153 ASP H . 18025 1 106 . 1 1 61 61 ASP N N 15 118.29341 0.26402 . 1 . . . . 153 ASP N . 18025 1 107 . 1 1 62 62 THR H H 1 8.11431 0.03482 . 1 . . . . 154 THR H . 18025 1 108 . 1 1 62 62 THR N N 15 116.78495 0.24054 . 1 . . . . 154 THR N . 18025 1 109 . 1 1 65 65 TRP H H 1 11.75862 0.03786 . 1 . . . . 157 TRP H . 18025 1 110 . 1 1 65 65 TRP N N 15 132.31100 0.26702 . 1 . . . . 157 TRP N . 18025 1 111 . 1 1 66 66 LYS H H 1 9.87321 0.0278 . 1 . . . . 158 LYS H . 18025 1 112 . 1 1 66 66 LYS N N 15 123.52733 0.26528 . 1 . . . . 158 LYS N . 18025 1 113 . 1 1 67 67 GLU H H 1 7.46749 0.02561 . 1 . . . . 159 GLU H . 18025 1 114 . 1 1 67 67 GLU N N 15 113.39203 0.21734 . 1 . . . . 159 GLU N . 18025 1 115 . 1 1 68 68 GLY H H 1 8.99821 0.02402 . 1 . . . . 160 GLY H . 18025 1 116 . 1 1 68 68 GLY N N 15 107.23325 0.25378 . 1 . . . . 160 GLY N . 18025 1 117 . 1 1 70 70 TYR H H 1 9.60499 0.03967 . 1 . . . . 162 TYR H . 18025 1 118 . 1 1 70 70 TYR N N 15 120.72015 0.26592 . 1 . . . . 162 TYR N . 18025 1 119 . 1 1 71 71 CYS H H 1 9.96667 0.02543 . 1 . . . . 163 CYS H . 18025 1 120 . 1 1 71 71 CYS N N 15 122.61680 0.24342 . 1 . . . . 163 CYS N . 18025 1 121 . 1 1 72 72 GLN H H 1 8.21045 0.02723 . 1 . . . . 164 GLN H . 18025 1 122 . 1 1 72 72 GLN N N 15 115.77637 0.22463 . 1 . . . . 164 GLN N . 18025 1 123 . 1 1 73 73 LYS H H 1 8.18839 0.03212 . 1 . . . . 165 LYS H . 18025 1 124 . 1 1 73 73 LYS N N 15 119.73978 0.22776 . 1 . . . . 165 LYS N . 18025 1 125 . 1 1 74 74 HIS H H 1 7.57423 0.02964 . 1 . . . . 166 HIS H . 18025 1 126 . 1 1 74 74 HIS N N 15 118.80986 0.40577 . 1 . . . . 166 HIS N . 18025 1 127 . 1 1 75 75 GLU H H 1 7.22411 0.03269 . 1 . . . . 167 GLU H . 18025 1 128 . 1 1 75 75 GLU N N 15 124.03387 0.23565 . 1 . . . . 167 GLU N . 18025 1 stop_ save_