data_6473 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6473 _Entry.Title ; Structural and dynamic characteristics of the acid-unfolded state of hUBF HMG Box 1 provide clues for the early events in protien folding ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2005-01-30 _Entry.Accession_date 2005-01-31 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Xuecheng Zhang . . . 6473 2 Yingqi Xu . . . 6473 3 Jiahai Zhang . . . 6473 4 Jihui Wu . . . 6473 5 Yunyu Shi . . . 6473 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6473 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 190 6473 '13C chemical shifts' 297 6473 '15N chemical shifts' 91 6473 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 . . 2005-02-17 . update author 'update chemical shift reference' 6473 2 . . 2005-02-10 . original author 'original release' 6473 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6473 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15752694 _Citation.Full_citation . _Citation.Title 'Compact molten globule-like state of hUBF HMG Box1 at extremely low pH' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim Biophys Acta' _Citation.Journal_name_full . _Citation.Journal_volume 1748 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 66 _Citation.Page_last 73 _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 Xuecheng Zhang . . . 6473 1 2 Jiahai Zhang . . . 6473 1 3 X. Li . . . 6473 1 4 J. Xu . . . 6473 1 5 H. Huang . . . 6473 1 6 Q. Chen . . . 6473 1 7 Jihui Wu . . . 6473 1 8 Yunyu Shi . . . 6473 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_acid-unfolded_hUBF_HMG_Box_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_acid-unfolded_hUBF_HMG_Box_1 _Assembly.Entry_ID 6473 _Assembly.ID 1 _Assembly.Name 'acid-unfolded state of hUBF HMG Box 1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6473 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 'hUBF HMG Box 1' 1 $hUBF_HMG_Box_1 . . . denatured . . . . . 6473 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'acid-unfolded state of hUBF HMG Box 1' system 6473 1 'acid-unfolded hUBF HMG Box 1' abbreviation 6473 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hUBF_HMG_Box_1 _Entity.Sf_category entity _Entity.Sf_framecode hUBF_HMG_Box_1 _Entity.Entry_ID 6473 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'human upstream binding factor high mobility group box 1' _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 ; MKKLKKHPDFPKKPLTPYFR FFMEKRAKYAKLHPEMSNLD LTKILSKKYKELPEKKKMKY IQDFQREKQEFERNLARFRE DHPDLIQNAKKLEHHHHHH ; _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 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _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 PDB 1K99 . "Solution Structure Of The First Hmg Box In Human Upstream Binding Factor" . . . . . 100.00 99 100.00 100.00 2.32e-61 . . . . 6473 1 2 no EMBL CAC34632 . "upstream binding transcription factor, RNA polymerase I [Homo sapiens]" . . . . . 56.57 158 100.00 100.00 2.88e-28 . . . . 6473 1 3 no GB AAH31423 . "UBTF protein, partial [Homo sapiens]" . . . . . 90.91 313 100.00 100.00 3.10e-53 . . . . 6473 1 4 no GB EAW51620 . "upstream binding transcription factor, RNA polymerase I, isoform CRA_d [Homo sapiens]" . . . . . 56.57 164 100.00 100.00 3.72e-28 . . . . 6473 1 5 no GB KFO25262 . "Band 3 anion transport protein [Fukomys damarensis]" . . . . . 90.91 1806 100.00 100.00 6.85e-51 . . . . 6473 1 6 no REF XP_003362590 . "PREDICTED: nucleolar transcription factor 1 isoform 2 [Equus caballus]" . . . . . 90.91 709 100.00 100.00 3.65e-52 . . . . 6473 1 7 no REF XP_008111485 . "PREDICTED: nucleolar transcription factor 1 isoform X5 [Anolis carolinensis]" . . . . . 90.91 672 97.78 100.00 3.69e-51 . . . . 6473 1 8 no REF XP_009067615 . "PREDICTED: nucleolar transcription factor 1 isoform X2 [Acanthisitta chloris]" . . . . . 90.91 265 100.00 100.00 3.16e-53 . . . . 6473 1 9 no REF XP_009504711 . "PREDICTED: nucleolar transcription factor 1-like, partial [Phalacrocorax carbo]" . . . . . 56.57 138 100.00 100.00 2.60e-28 . . . . 6473 1 10 no REF XP_009968165 . "PREDICTED: nucleolar transcription factor 1-like, partial [Tyto alba]" . . . . . 85.86 205 100.00 100.00 4.13e-51 . . . . 6473 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'human upstream binding factor high mobility group box 1' common 6473 1 'hUBF HMG Box 1' abbreviation 6473 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 . MET . 6473 1 2 . LYS . 6473 1 3 . LYS . 6473 1 4 . LEU . 6473 1 5 . LYS . 6473 1 6 . LYS . 6473 1 7 . HIS . 6473 1 8 . PRO . 6473 1 9 . ASP . 6473 1 10 . PHE . 6473 1 11 . PRO . 6473 1 12 . LYS . 6473 1 13 . LYS . 6473 1 14 . PRO . 6473 1 15 . LEU . 6473 1 16 . THR . 6473 1 17 . PRO . 6473 1 18 . TYR . 6473 1 19 . PHE . 6473 1 20 . ARG . 6473 1 21 . PHE . 6473 1 22 . PHE . 6473 1 23 . MET . 6473 1 24 . GLU . 6473 1 25 . LYS . 6473 1 26 . ARG . 6473 1 27 . ALA . 6473 1 28 . LYS . 6473 1 29 . TYR . 6473 1 30 . ALA . 6473 1 31 . LYS . 6473 1 32 . LEU . 6473 1 33 . HIS . 6473 1 34 . PRO . 6473 1 35 . GLU . 6473 1 36 . MET . 6473 1 37 . SER . 6473 1 38 . ASN . 6473 1 39 . LEU . 6473 1 40 . ASP . 6473 1 41 . LEU . 6473 1 42 . THR . 6473 1 43 . LYS . 6473 1 44 . ILE . 6473 1 45 . LEU . 6473 1 46 . SER . 6473 1 47 . LYS . 6473 1 48 . LYS . 6473 1 49 . TYR . 6473 1 50 . LYS . 6473 1 51 . GLU . 6473 1 52 . LEU . 6473 1 53 . PRO . 6473 1 54 . GLU . 6473 1 55 . LYS . 6473 1 56 . LYS . 6473 1 57 . LYS . 6473 1 58 . MET . 6473 1 59 . LYS . 6473 1 60 . TYR . 6473 1 61 . ILE . 6473 1 62 . GLN . 6473 1 63 . ASP . 6473 1 64 . PHE . 6473 1 65 . GLN . 6473 1 66 . ARG . 6473 1 67 . GLU . 6473 1 68 . LYS . 6473 1 69 . GLN . 6473 1 70 . GLU . 6473 1 71 . PHE . 6473 1 72 . GLU . 6473 1 73 . ARG . 6473 1 74 . ASN . 6473 1 75 . LEU . 6473 1 76 . ALA . 6473 1 77 . ARG . 6473 1 78 . PHE . 6473 1 79 . ARG . 6473 1 80 . GLU . 6473 1 81 . ASP . 6473 1 82 . HIS . 6473 1 83 . PRO . 6473 1 84 . ASP . 6473 1 85 . LEU . 6473 1 86 . ILE . 6473 1 87 . GLN . 6473 1 88 . ASN . 6473 1 89 . ALA . 6473 1 90 . LYS . 6473 1 91 . LYS . 6473 1 92 . LEU . 6473 1 93 . GLU . 6473 1 94 . HIS . 6473 1 95 . HIS . 6473 1 96 . HIS . 6473 1 97 . HIS . 6473 1 98 . HIS . 6473 1 99 . HIS . 6473 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6473 1 . LYS 2 2 6473 1 . LYS 3 3 6473 1 . LEU 4 4 6473 1 . LYS 5 5 6473 1 . LYS 6 6 6473 1 . HIS 7 7 6473 1 . PRO 8 8 6473 1 . ASP 9 9 6473 1 . PHE 10 10 6473 1 . PRO 11 11 6473 1 . LYS 12 12 6473 1 . LYS 13 13 6473 1 . PRO 14 14 6473 1 . LEU 15 15 6473 1 . THR 16 16 6473 1 . PRO 17 17 6473 1 . TYR 18 18 6473 1 . PHE 19 19 6473 1 . ARG 20 20 6473 1 . PHE 21 21 6473 1 . PHE 22 22 6473 1 . MET 23 23 6473 1 . GLU 24 24 6473 1 . LYS 25 25 6473 1 . ARG 26 26 6473 1 . ALA 27 27 6473 1 . LYS 28 28 6473 1 . TYR 29 29 6473 1 . ALA 30 30 6473 1 . LYS 31 31 6473 1 . LEU 32 32 6473 1 . HIS 33 33 6473 1 . PRO 34 34 6473 1 . GLU 35 35 6473 1 . MET 36 36 6473 1 . SER 37 37 6473 1 . ASN 38 38 6473 1 . LEU 39 39 6473 1 . ASP 40 40 6473 1 . LEU 41 41 6473 1 . THR 42 42 6473 1 . LYS 43 43 6473 1 . ILE 44 44 6473 1 . LEU 45 45 6473 1 . SER 46 46 6473 1 . LYS 47 47 6473 1 . LYS 48 48 6473 1 . TYR 49 49 6473 1 . LYS 50 50 6473 1 . GLU 51 51 6473 1 . LEU 52 52 6473 1 . PRO 53 53 6473 1 . GLU 54 54 6473 1 . LYS 55 55 6473 1 . LYS 56 56 6473 1 . LYS 57 57 6473 1 . MET 58 58 6473 1 . LYS 59 59 6473 1 . TYR 60 60 6473 1 . ILE 61 61 6473 1 . GLN 62 62 6473 1 . ASP 63 63 6473 1 . PHE 64 64 6473 1 . GLN 65 65 6473 1 . ARG 66 66 6473 1 . GLU 67 67 6473 1 . LYS 68 68 6473 1 . GLN 69 69 6473 1 . GLU 70 70 6473 1 . PHE 71 71 6473 1 . GLU 72 72 6473 1 . ARG 73 73 6473 1 . ASN 74 74 6473 1 . LEU 75 75 6473 1 . ALA 76 76 6473 1 . ARG 77 77 6473 1 . PHE 78 78 6473 1 . ARG 79 79 6473 1 . GLU 80 80 6473 1 . ASP 81 81 6473 1 . HIS 82 82 6473 1 . PRO 83 83 6473 1 . ASP 84 84 6473 1 . LEU 85 85 6473 1 . ILE 86 86 6473 1 . GLN 87 87 6473 1 . ASN 88 88 6473 1 . ALA 89 89 6473 1 . LYS 90 90 6473 1 . LYS 91 91 6473 1 . LEU 92 92 6473 1 . GLU 93 93 6473 1 . HIS 94 94 6473 1 . HIS 95 95 6473 1 . HIS 96 96 6473 1 . HIS 97 97 6473 1 . HIS 98 98 6473 1 . HIS 99 99 6473 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 6473 _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 $hUBF_HMG_Box_1 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6473 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 6473 _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 $hUBF_HMG_Box_1 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6473 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6473 _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 'human upstream binding factor high mobility group box 1' '[U-13C; U-15N]' . . 1 $hUBF_HMG_Box_1 . . 1 . . mM . . . . 6473 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 6473 _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 2.1 0.02 n/a 6473 1 temperature 303 0.1 K 6473 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 6473 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 6473 _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 DMX . 600 . . . 6473 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 6473 _Experiment_list.ID 1 _Experiment_list.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 6473 _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 H2O protons . . . . ppm 4.726 internal indirect 1.0 internal cylindrical parallel . . . . . . 6473 1 C 13 H2O protons . . . . ppm 4.726 external indirect 0.251493606 internal cylindrical parallel . . . . . . 6473 1 N 15 H2O protons . . . . ppm 4.726 external indirect 0.101341246 internal cylindrical parallel . . . . . . 6473 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 6473 _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 _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 . 6473 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 MET CA C 13 55.058 0.000 . 1 . . . . . . . . 6473 1 2 . 1 1 1 1 MET CB C 13 32.874 0.000 . 1 . . . . . . . . 6473 1 3 . 1 1 1 1 MET C C 13 172.052 0.009 . 1 . . . . . . . . 6473 1 4 . 1 1 1 1 MET HA H 1 4.139 0.000 . 1 . . . . . . . . 6473 1 5 . 1 1 2 2 LYS CA C 13 56.295 0.071 . 1 . . . . . . . . 6473 1 6 . 1 1 2 2 LYS CB C 13 33.215 0.024 . 1 . . . . . . . . 6473 1 7 . 1 1 2 2 LYS C C 13 175.728 0.013 . 1 . . . . . . . . 6473 1 8 . 1 1 2 2 LYS HA H 1 4.351 0.004 . 1 . . . . . . . . 6473 1 9 . 1 1 2 2 LYS H H 1 8.662 0.003 . 1 . . . . . . . . 6473 1 10 . 1 1 2 2 LYS N N 15 124.841 0.019 . 1 . . . . . . . . 6473 1 11 . 1 1 3 3 LYS CA C 13 56.094 0.120 . 1 . . . . . . . . 6473 1 12 . 1 1 3 3 LYS CB C 13 33.158 0.033 . 1 . . . . . . . . 6473 1 13 . 1 1 3 3 LYS C C 13 176.091 0.005 . 1 . . . . . . . . 6473 1 14 . 1 1 3 3 LYS HA H 1 4.295 0.005 . 1 . . . . . . . . 6473 1 15 . 1 1 3 3 LYS H H 1 8.420 0.004 . 1 . . . . . . . . 6473 1 16 . 1 1 3 3 LYS N N 15 124.022 0.045 . 1 . . . . . . . . 6473 1 17 . 1 1 4 4 LEU CA C 13 54.729 0.035 . 1 . . . . . . . . 6473 1 18 . 1 1 4 4 LEU CB C 13 42.677 0.053 . 1 . . . . . . . . 6473 1 19 . 1 1 4 4 LEU C C 13 177.095 0.021 . 1 . . . . . . . . 6473 1 20 . 1 1 4 4 LEU HA H 1 4.350 0.005 . 1 . . . . . . . . 6473 1 21 . 1 1 4 4 LEU H H 1 8.295 0.002 . 1 . . . . . . . . 6473 1 22 . 1 1 4 4 LEU N N 15 124.857 0.033 . 1 . . . . . . . . 6473 1 23 . 1 1 5 5 LYS CA C 13 56.041 0.105 . 1 . . . . . . . . 6473 1 24 . 1 1 5 5 LYS CB C 13 33.193 0.007 . 1 . . . . . . . . 6473 1 25 . 1 1 5 5 LYS C C 13 176.202 0.011 . 1 . . . . . . . . 6473 1 26 . 1 1 5 5 LYS HA H 1 4.280 0.004 . 1 . . . . . . . . 6473 1 27 . 1 1 5 5 LYS H H 1 8.342 0.002 . 1 . . . . . . . . 6473 1 28 . 1 1 5 5 LYS N N 15 123.365 0.027 . 1 . . . . . . . . 6473 1 29 . 1 1 6 6 LYS CA C 13 56.094 0.158 . 1 . . . . . . . . 6473 1 30 . 1 1 6 6 LYS CB C 13 33.057 0.122 . 1 . . . . . . . . 6473 1 31 . 1 1 6 6 LYS C C 13 176.052 0.012 . 1 . . . . . . . . 6473 1 32 . 1 1 6 6 LYS HA H 1 4.223 0.002 . 1 . . . . . . . . 6473 1 33 . 1 1 6 6 LYS H H 1 8.272 0.003 . 1 . . . . . . . . 6473 1 34 . 1 1 6 6 LYS N N 15 123.020 0.035 . 1 . . . . . . . . 6473 1 35 . 1 1 7 7 HIS CA C 13 53.284 0.000 . 1 . . . . . . . . 6473 1 36 . 1 1 7 7 HIS CB C 13 28.700 0.000 . 1 . . . . . . . . 6473 1 37 . 1 1 7 7 HIS C C 13 172.276 0.000 . 1 . . . . . . . . 6473 1 38 . 1 1 7 7 HIS HA H 1 4.935 0.004 . 1 . . . . . . . . 6473 1 39 . 1 1 7 7 HIS H H 1 8.507 0.003 . 1 . . . . . . . . 6473 1 40 . 1 1 7 7 HIS N N 15 120.594 0.035 . 1 . . . . . . . . 6473 1 41 . 1 1 8 8 PRO CA C 13 62.922 0.086 . 1 . . . . . . . . 6473 1 42 . 1 1 8 8 PRO CB C 13 32.173 0.005 . 1 . . . . . . . . 6473 1 43 . 1 1 8 8 PRO C C 13 176.147 0.012 . 1 . . . . . . . . 6473 1 44 . 1 1 8 8 PRO HA H 1 4.326 0.000 . 1 . . . . . . . . 6473 1 45 . 1 1 9 9 ASP CA C 13 52.586 0.038 . 1 . . . . . . . . 6473 1 46 . 1 1 9 9 ASP CB C 13 38.683 0.034 . 1 . . . . . . . . 6473 1 47 . 1 1 9 9 ASP C C 13 174.406 0.013 . 1 . . . . . . . . 6473 1 48 . 1 1 9 9 ASP HA H 1 4.649 0.008 . 1 . . . . . . . . 6473 1 49 . 1 1 9 9 ASP H H 1 8.416 0.003 . 1 . . . . . . . . 6473 1 50 . 1 1 9 9 ASP N N 15 120.000 0.046 . 1 . . . . . . . . 6473 1 51 . 1 1 10 10 PHE CA C 13 55.655 0.000 . 1 . . . . . . . . 6473 1 52 . 1 1 10 10 PHE CB C 13 38.900 0.000 . 1 . . . . . . . . 6473 1 53 . 1 1 10 10 PHE C C 13 173.759 0.000 . 1 . . . . . . . . 6473 1 54 . 1 1 10 10 PHE HA H 1 4.879 0.011 . 1 . . . . . . . . 6473 1 55 . 1 1 10 10 PHE H H 1 8.201 0.004 . 1 . . . . . . . . 6473 1 56 . 1 1 10 10 PHE N N 15 122.075 0.047 . 1 . . . . . . . . 6473 1 57 . 1 1 11 11 PRO CA C 13 62.855 0.055 . 1 . . . . . . . . 6473 1 58 . 1 1 11 11 PRO CB C 13 32.178 0.000 . 1 . . . . . . . . 6473 1 59 . 1 1 11 11 PRO C C 13 176.622 0.000 . 1 . . . . . . . . 6473 1 60 . 1 1 11 11 PRO HA H 1 4.413 0.000 . 1 . . . . . . . . 6473 1 61 . 1 1 12 12 LYS CA C 13 55.978 0.139 . 1 . . . . . . . . 6473 1 62 . 1 1 12 12 LYS CB C 13 33.145 0.038 . 1 . . . . . . . . 6473 1 63 . 1 1 12 12 LYS C C 13 176.400 0.038 . 1 . . . . . . . . 6473 1 64 . 1 1 12 12 LYS HA H 1 4.284 0.005 . 1 . . . . . . . . 6473 1 65 . 1 1 12 12 LYS H H 1 8.342 0.002 . 1 . . . . . . . . 6473 1 66 . 1 1 12 12 LYS N N 15 121.945 0.056 . 1 . . . . . . . . 6473 1 67 . 1 1 13 13 LYS CA C 13 54.377 0.000 . 1 . . . . . . . . 6473 1 68 . 1 1 13 13 LYS CB C 13 32.815 0.000 . 1 . . . . . . . . 6473 1 69 . 1 1 13 13 LYS C C 13 174.354 0.000 . 1 . . . . . . . . 6473 1 70 . 1 1 13 13 LYS HA H 1 4.572 0.004 . 1 . . . . . . . . 6473 1 71 . 1 1 13 13 LYS H H 1 8.275 0.003 . 1 . . . . . . . . 6473 1 72 . 1 1 13 13 LYS N N 15 124.172 0.036 . 1 . . . . . . . . 6473 1 73 . 1 1 14 14 PRO CA C 13 62.696 0.056 . 1 . . . . . . . . 6473 1 74 . 1 1 14 14 PRO CB C 13 32.227 0.009 . 1 . . . . . . . . 6473 1 75 . 1 1 14 14 PRO C C 13 176.671 0.000 . 1 . . . . . . . . 6473 1 76 . 1 1 14 14 PRO HA H 1 4.391 0.000 . 1 . . . . . . . . 6473 1 77 . 1 1 15 15 LEU CA C 13 55.070 0.036 . 1 . . . . . . . . 6473 1 78 . 1 1 15 15 LEU CB C 13 42.417 0.020 . 1 . . . . . . . . 6473 1 79 . 1 1 15 15 LEU C C 13 177.430 0.029 . 1 . . . . . . . . 6473 1 80 . 1 1 15 15 LEU HA H 1 4.345 0.008 . 1 . . . . . . . . 6473 1 81 . 1 1 15 15 LEU H H 1 8.362 0.003 . 1 . . . . . . . . 6473 1 82 . 1 1 15 15 LEU N N 15 122.709 0.043 . 1 . . . . . . . . 6473 1 83 . 1 1 16 16 THR CA C 13 59.711 0.000 . 1 . . . . . . . . 6473 1 84 . 1 1 16 16 THR CB C 13 69.585 0.000 . 1 . . . . . . . . 6473 1 85 . 1 1 16 16 THR C C 13 172.886 0.000 . 1 . . . . . . . . 6473 1 86 . 1 1 16 16 THR HA H 1 4.561 0.007 . 1 . . . . . . . . 6473 1 87 . 1 1 16 16 THR H H 1 8.066 0.003 . 1 . . . . . . . . 6473 1 88 . 1 1 16 16 THR N N 15 116.740 0.035 . 1 . . . . . . . . 6473 1 89 . 1 1 17 17 PRO CA C 13 63.489 0.026 . 1 . . . . . . . . 6473 1 90 . 1 1 17 17 PRO CB C 13 32.084 0.105 . 1 . . . . . . . . 6473 1 91 . 1 1 17 17 PRO C C 13 176.672 0.004 . 1 . . . . . . . . 6473 1 92 . 1 1 17 17 PRO HA H 1 4.301 0.000 . 1 . . . . . . . . 6473 1 93 . 1 1 18 18 TYR CA C 13 58.416 0.020 . 1 . . . . . . . . 6473 1 94 . 1 1 18 18 TYR CB C 13 38.623 0.023 . 1 . . . . . . . . 6473 1 95 . 1 1 18 18 TYR C C 13 175.753 0.014 . 1 . . . . . . . . 6473 1 96 . 1 1 18 18 TYR HA H 1 4.411 0.003 . 1 . . . . . . . . 6473 1 97 . 1 1 18 18 TYR H H 1 8.025 0.003 . 1 . . . . . . . . 6473 1 98 . 1 1 18 18 TYR N N 15 119.670 0.022 . 1 . . . . . . . . 6473 1 99 . 1 1 19 19 PHE CA C 13 58.327 0.048 . 1 . . . . . . . . 6473 1 100 . 1 1 19 19 PHE CB C 13 39.646 0.048 . 1 . . . . . . . . 6473 1 101 . 1 1 19 19 PHE C C 13 175.697 0.040 . 1 . . . . . . . . 6473 1 102 . 1 1 19 19 PHE HA H 1 4.408 0.006 . 1 . . . . . . . . 6473 1 103 . 1 1 19 19 PHE H H 1 7.890 0.003 . 1 . . . . . . . . 6473 1 104 . 1 1 19 19 PHE N N 15 121.556 0.054 . 1 . . . . . . . . 6473 1 105 . 1 1 20 20 ARG CA C 13 56.740 0.045 . 1 . . . . . . . . 6473 1 106 . 1 1 20 20 ARG CB C 13 30.644 0.007 . 1 . . . . . . . . 6473 1 107 . 1 1 20 20 ARG C C 13 176.098 0.019 . 1 . . . . . . . . 6473 1 108 . 1 1 20 20 ARG HA H 1 4.050 0.003 . 1 . . . . . . . . 6473 1 109 . 1 1 20 20 ARG H H 1 7.937 0.003 . 1 . . . . . . . . 6473 1 110 . 1 1 20 20 ARG N N 15 121.767 0.033 . 1 . . . . . . . . 6473 1 111 . 1 1 21 21 PHE CA C 13 58.278 0.056 . 1 . . . . . . . . 6473 1 112 . 1 1 21 21 PHE CB C 13 39.275 0.064 . 1 . . . . . . . . 6473 1 113 . 1 1 21 21 PHE C C 13 175.923 0.056 . 1 . . . . . . . . 6473 1 114 . 1 1 21 21 PHE HA H 1 4.436 0.004 . 1 . . . . . . . . 6473 1 115 . 1 1 21 21 PHE H H 1 7.887 0.002 . 1 . . . . . . . . 6473 1 116 . 1 1 21 21 PHE N N 15 120.126 0.022 . 1 . . . . . . . . 6473 1 117 . 1 1 22 22 PHE CA C 13 58.547 0.000 . 1 . . . . . . . . 6473 1 118 . 1 1 22 22 PHE CB C 13 39.126 0.060 . 1 . . . . . . . . 6473 1 119 . 1 1 22 22 PHE C C 13 175.893 0.021 . 1 . . . . . . . . 6473 1 120 . 1 1 22 22 PHE HA H 1 4.396 0.002 . 1 . . . . . . . . 6473 1 121 . 1 1 22 22 PHE H H 1 8.001 0.003 . 1 . . . . . . . . 6473 1 122 . 1 1 22 22 PHE N N 15 120.902 0.050 . 1 . . . . . . . . 6473 1 123 . 1 1 23 23 MET CA C 13 56.085 0.000 . 1 . . . . . . . . 6473 1 124 . 1 1 23 23 MET CB C 13 32.693 0.070 . 1 . . . . . . . . 6473 1 125 . 1 1 23 23 MET C C 13 176.435 0.000 . 1 . . . . . . . . 6473 1 126 . 1 1 23 23 MET HA H 1 4.258 0.006 . 1 . . . . . . . . 6473 1 127 . 1 1 23 23 MET H H 1 8.042 0.004 . 1 . . . . . . . . 6473 1 128 . 1 1 23 23 MET N N 15 120.847 0.031 . 1 . . . . . . . . 6473 1 129 . 1 1 24 24 GLU CA C 13 55.936 0.000 . 1 . . . . . . . . 6473 1 130 . 1 1 24 24 GLU CB C 13 28.807 0.003 . 1 . . . . . . . . 6473 1 131 . 1 1 24 24 GLU C C 13 176.337 0.031 . 1 . . . . . . . . 6473 1 132 . 1 1 24 24 GLU HA H 1 4.204 0.006 . 1 . . . . . . . . 6473 1 133 . 1 1 24 24 GLU H H 1 8.081 0.004 . 1 . . . . . . . . 6473 1 134 . 1 1 24 24 GLU N N 15 121.026 0.019 . 1 . . . . . . . . 6473 1 135 . 1 1 25 25 LYS CA C 13 56.936 0.000 . 1 . . . . . . . . 6473 1 136 . 1 1 25 25 LYS CB C 13 32.864 0.055 . 1 . . . . . . . . 6473 1 137 . 1 1 25 25 LYS C C 13 176.868 0.029 . 1 . . . . . . . . 6473 1 138 . 1 1 25 25 LYS HA H 1 4.185 0.009 . 1 . . . . . . . . 6473 1 139 . 1 1 25 25 LYS H H 1 8.160 0.002 . 1 . . . . . . . . 6473 1 140 . 1 1 25 25 LYS N N 15 122.014 0.082 . 1 . . . . . . . . 6473 1 141 . 1 1 26 26 ARG CA C 13 56.277 0.032 . 1 . . . . . . . . 6473 1 142 . 1 1 26 26 ARG CB C 13 30.772 0.009 . 1 . . . . . . . . 6473 1 143 . 1 1 26 26 ARG C C 13 176.349 0.027 . 1 . . . . . . . . 6473 1 144 . 1 1 26 26 ARG HA H 1 4.196 0.009 . 1 . . . . . . . . 6473 1 145 . 1 1 26 26 ARG H H 1 8.117 0.003 . 1 . . . . . . . . 6473 1 146 . 1 1 26 26 ARG N N 15 121.429 0.063 . 1 . . . . . . . . 6473 1 147 . 1 1 27 27 ALA CA C 13 52.817 0.039 . 1 . . . . . . . . 6473 1 148 . 1 1 27 27 ALA CB C 13 19.347 0.127 . 1 . . . . . . . . 6473 1 149 . 1 1 27 27 ALA C C 13 178.020 0.009 . 1 . . . . . . . . 6473 1 150 . 1 1 27 27 ALA HA H 1 4.215 0.006 . 1 . . . . . . . . 6473 1 151 . 1 1 27 27 ALA H H 1 8.155 0.004 . 1 . . . . . . . . 6473 1 152 . 1 1 27 27 ALA N N 15 124.808 0.029 . 1 . . . . . . . . 6473 1 153 . 1 1 28 28 LYS CA C 13 57.080 0.000 . 1 . . . . . . . . 6473 1 154 . 1 1 28 28 LYS CB C 13 32.945 0.027 . 1 . . . . . . . . 6473 1 155 . 1 1 28 28 LYS C C 13 176.619 0.014 . 1 . . . . . . . . 6473 1 156 . 1 1 28 28 LYS HA H 1 4.163 0.025 . 1 . . . . . . . . 6473 1 157 . 1 1 28 28 LYS H H 1 8.097 0.003 . 1 . . . . . . . . 6473 1 158 . 1 1 28 28 LYS N N 15 120.038 0.083 . 1 . . . . . . . . 6473 1 159 . 1 1 29 29 TYR CA C 13 58.096 0.074 . 1 . . . . . . . . 6473 1 160 . 1 1 29 29 TYR CB C 13 38.722 0.014 . 1 . . . . . . . . 6473 1 161 . 1 1 29 29 TYR C C 13 175.807 0.056 . 1 . . . . . . . . 6473 1 162 . 1 1 29 29 TYR HA H 1 4.479 0.007 . 1 . . . . . . . . 6473 1 163 . 1 1 29 29 TYR H H 1 7.996 0.003 . 1 . . . . . . . . 6473 1 164 . 1 1 29 29 TYR N N 15 120.245 0.104 . 1 . . . . . . . . 6473 1 165 . 1 1 30 30 ALA CA C 13 52.614 0.044 . 1 . . . . . . . . 6473 1 166 . 1 1 30 30 ALA CB C 13 19.565 0.157 . 1 . . . . . . . . 6473 1 167 . 1 1 30 30 ALA C C 13 177.575 0.022 . 1 . . . . . . . . 6473 1 168 . 1 1 30 30 ALA HA H 1 4.233 0.004 . 1 . . . . . . . . 6473 1 169 . 1 1 30 30 ALA H H 1 8.077 0.004 . 1 . . . . . . . . 6473 1 170 . 1 1 30 30 ALA N N 15 124.909 0.035 . 1 . . . . . . . . 6473 1 171 . 1 1 31 31 LYS CA C 13 56.358 0.015 . 1 . . . . . . . . 6473 1 172 . 1 1 31 31 LYS CB C 13 32.922 0.042 . 1 . . . . . . . . 6473 1 173 . 1 1 31 31 LYS C C 13 176.553 0.019 . 1 . . . . . . . . 6473 1 174 . 1 1 31 31 LYS HA H 1 4.191 0.005 . 1 . . . . . . . . 6473 1 175 . 1 1 31 31 LYS H H 1 8.004 0.004 . 1 . . . . . . . . 6473 1 176 . 1 1 31 31 LYS N N 15 119.819 0.040 . 1 . . . . . . . . 6473 1 177 . 1 1 32 32 LEU CA C 13 55.136 0.063 . 1 . . . . . . . . 6473 1 178 . 1 1 32 32 LEU CB C 13 42.558 0.065 . 1 . . . . . . . . 6473 1 179 . 1 1 32 32 LEU C C 13 176.663 0.040 . 1 . . . . . . . . 6473 1 180 . 1 1 32 32 LEU HA H 1 4.220 0.008 . 1 . . . . . . . . 6473 1 181 . 1 1 32 32 LEU H H 1 7.972 0.004 . 1 . . . . . . . . 6473 1 182 . 1 1 32 32 LEU N N 15 121.934 0.071 . 1 . . . . . . . . 6473 1 183 . 1 1 33 33 HIS CA C 13 53.127 0.000 . 1 . . . . . . . . 6473 1 184 . 1 1 33 33 HIS CB C 13 28.599 0.000 . 1 . . . . . . . . 6473 1 185 . 1 1 33 33 HIS C C 13 172.010 0.000 . 1 . . . . . . . . 6473 1 186 . 1 1 33 33 HIS HA H 1 4.947 0.006 . 1 . . . . . . . . 6473 1 187 . 1 1 33 33 HIS H H 1 8.315 0.003 . 1 . . . . . . . . 6473 1 188 . 1 1 33 33 HIS N N 15 118.785 0.043 . 1 . . . . . . . . 6473 1 189 . 1 1 34 34 PRO CA C 13 63.412 0.024 . 1 . . . . . . . . 6473 1 190 . 1 1 34 34 PRO CB C 13 32.734 0.076 . 1 . . . . . . . . 6473 1 191 . 1 1 34 34 PRO C C 13 176.911 0.009 . 1 . . . . . . . . 6473 1 192 . 1 1 34 34 PRO HA H 1 4.416 0.000 . 1 . . . . . . . . 6473 1 193 . 1 1 35 35 GLU CA C 13 55.843 0.149 . 1 . . . . . . . . 6473 1 194 . 1 1 35 35 GLU CB C 13 28.794 0.072 . 1 . . . . . . . . 6473 1 195 . 1 1 35 35 GLU C C 13 176.074 0.002 . 1 . . . . . . . . 6473 1 196 . 1 1 35 35 GLU HA H 1 4.365 0.004 . 1 . . . . . . . . 6473 1 197 . 1 1 35 35 GLU H H 1 8.511 0.005 . 1 . . . . . . . . 6473 1 198 . 1 1 35 35 GLU N N 15 120.693 0.047 . 1 . . . . . . . . 6473 1 199 . 1 1 36 36 MET CA C 13 55.469 0.033 . 1 . . . . . . . . 6473 1 200 . 1 1 36 36 MET CB C 13 33.071 0.077 . 1 . . . . . . . . 6473 1 201 . 1 1 36 36 MET C C 13 176.098 0.011 . 1 . . . . . . . . 6473 1 202 . 1 1 36 36 MET HA H 1 4.513 0.004 . 1 . . . . . . . . 6473 1 203 . 1 1 36 36 MET H H 1 8.408 0.003 . 1 . . . . . . . . 6473 1 204 . 1 1 36 36 MET N N 15 122.033 0.018 . 1 . . . . . . . . 6473 1 205 . 1 1 37 37 SER CA C 13 58.229 0.064 . 1 . . . . . . . . 6473 1 206 . 1 1 37 37 SER CB C 13 63.896 0.052 . 1 . . . . . . . . 6473 1 207 . 1 1 37 37 SER C C 13 174.292 0.009 . 1 . . . . . . . . 6473 1 208 . 1 1 37 37 SER HA H 1 4.438 0.010 . 1 . . . . . . . . 6473 1 209 . 1 1 37 37 SER H H 1 8.318 0.002 . 1 . . . . . . . . 6473 1 210 . 1 1 37 37 SER N N 15 116.956 0.030 . 1 . . . . . . . . 6473 1 211 . 1 1 38 38 ASN CA C 13 53.642 0.048 . 1 . . . . . . . . 6473 1 212 . 1 1 38 38 ASN CB C 13 38.534 0.017 . 1 . . . . . . . . 6473 1 213 . 1 1 38 38 ASN C C 13 175.514 0.015 . 1 . . . . . . . . 6473 1 214 . 1 1 38 38 ASN HA H 1 4.668 0.006 . 1 . . . . . . . . 6473 1 215 . 1 1 38 38 ASN H H 1 8.483 0.004 . 1 . . . . . . . . 6473 1 216 . 1 1 38 38 ASN N N 15 120.772 0.040 . 1 . . . . . . . . 6473 1 217 . 1 1 39 39 LEU CA C 13 55.796 0.097 . 1 . . . . . . . . 6473 1 218 . 1 1 39 39 LEU CB C 13 42.236 0.016 . 1 . . . . . . . . 6473 1 219 . 1 1 39 39 LEU C C 13 177.309 0.032 . 1 . . . . . . . . 6473 1 220 . 1 1 39 39 LEU HA H 1 4.255 0.007 . 1 . . . . . . . . 6473 1 221 . 1 1 39 39 LEU H H 1 8.134 0.003 . 1 . . . . . . . . 6473 1 222 . 1 1 39 39 LEU N N 15 122.079 0.068 . 1 . . . . . . . . 6473 1 223 . 1 1 40 40 ASP CA C 13 53.346 0.045 . 1 . . . . . . . . 6473 1 224 . 1 1 40 40 ASP CB C 13 37.932 0.019 . 1 . . . . . . . . 6473 1 225 . 1 1 40 40 ASP C C 13 175.546 0.020 . 1 . . . . . . . . 6473 1 226 . 1 1 40 40 ASP HA H 1 4.650 0.003 . 1 . . . . . . . . 6473 1 227 . 1 1 40 40 ASP H H 1 8.346 0.003 . 1 . . . . . . . . 6473 1 228 . 1 1 40 40 ASP N N 15 119.133 0.021 . 1 . . . . . . . . 6473 1 229 . 1 1 41 41 LEU CA C 13 55.919 0.117 . 1 . . . . . . . . 6473 1 230 . 1 1 41 41 LEU CB C 13 42.135 0.009 . 1 . . . . . . . . 6473 1 231 . 1 1 41 41 LEU C C 13 177.835 0.013 . 1 . . . . . . . . 6473 1 232 . 1 1 41 41 LEU HA H 1 4.290 0.003 . 1 . . . . . . . . 6473 1 233 . 1 1 41 41 LEU H H 1 8.112 0.005 . 1 . . . . . . . . 6473 1 234 . 1 1 41 41 LEU N N 15 122.293 0.042 . 1 . . . . . . . . 6473 1 235 . 1 1 42 42 THR CA C 13 62.931 0.067 . 1 . . . . . . . . 6473 1 236 . 1 1 42 42 THR CB C 13 69.370 0.122 . 1 . . . . . . . . 6473 1 237 . 1 1 42 42 THR C C 13 174.813 0.016 . 1 . . . . . . . . 6473 1 238 . 1 1 42 42 THR HA H 1 4.190 0.006 . 1 . . . . . . . . 6473 1 239 . 1 1 42 42 THR H H 1 7.990 0.004 . 1 . . . . . . . . 6473 1 240 . 1 1 42 42 THR N N 15 113.940 0.028 . 1 . . . . . . . . 6473 1 241 . 1 1 43 43 LYS CA C 13 56.703 0.079 . 1 . . . . . . . . 6473 1 242 . 1 1 43 43 LYS CB C 13 32.897 0.014 . 1 . . . . . . . . 6473 1 243 . 1 1 43 43 LYS C C 13 176.674 0.045 . 1 . . . . . . . . 6473 1 244 . 1 1 43 43 LYS HA H 1 4.274 0.008 . 1 . . . . . . . . 6473 1 245 . 1 1 43 43 LYS H H 1 8.042 0.003 . 1 . . . . . . . . 6473 1 246 . 1 1 43 43 LYS N N 15 123.208 0.035 . 1 . . . . . . . . 6473 1 247 . 1 1 44 44 ILE CA C 13 61.481 0.002 . 1 . . . . . . . . 6473 1 248 . 1 1 44 44 ILE CB C 13 38.395 0.022 . 1 . . . . . . . . 6473 1 249 . 1 1 44 44 ILE C C 13 176.544 0.046 . 1 . . . . . . . . 6473 1 250 . 1 1 44 44 ILE HA H 1 4.055 0.004 . 1 . . . . . . . . 6473 1 251 . 1 1 44 44 ILE H H 1 7.975 0.003 . 1 . . . . . . . . 6473 1 252 . 1 1 44 44 ILE N N 15 121.671 0.056 . 1 . . . . . . . . 6473 1 253 . 1 1 45 45 LEU CA C 13 55.288 0.025 . 1 . . . . . . . . 6473 1 254 . 1 1 45 45 LEU CB C 13 42.212 0.005 . 1 . . . . . . . . 6473 1 255 . 1 1 45 45 LEU C C 13 177.454 0.028 . 1 . . . . . . . . 6473 1 256 . 1 1 45 45 LEU HA H 1 4.342 0.004 . 1 . . . . . . . . 6473 1 257 . 1 1 45 45 LEU H H 1 8.257 0.004 . 1 . . . . . . . . 6473 1 258 . 1 1 45 45 LEU N N 15 125.689 0.040 . 1 . . . . . . . . 6473 1 259 . 1 1 46 46 SER CA C 13 58.527 0.062 . 1 . . . . . . . . 6473 1 260 . 1 1 46 46 SER CB C 13 63.748 0.046 . 1 . . . . . . . . 6473 1 261 . 1 1 46 46 SER C C 13 174.785 0.042 . 1 . . . . . . . . 6473 1 262 . 1 1 46 46 SER HA H 1 4.373 0.004 . 1 . . . . . . . . 6473 1 263 . 1 1 46 46 SER H H 1 8.122 0.004 . 1 . . . . . . . . 6473 1 264 . 1 1 46 46 SER N N 15 116.301 0.033 . 1 . . . . . . . . 6473 1 265 . 1 1 47 47 LYS CA C 13 56.516 0.019 . 1 . . . . . . . . 6473 1 266 . 1 1 47 47 LYS CB C 13 32.882 0.009 . 1 . . . . . . . . 6473 1 267 . 1 1 47 47 LYS C C 13 176.405 0.007 . 1 . . . . . . . . 6473 1 268 . 1 1 47 47 LYS HA H 1 4.242 0.008 . 1 . . . . . . . . 6473 1 269 . 1 1 47 47 LYS H H 1 8.183 0.002 . 1 . . . . . . . . 6473 1 270 . 1 1 47 47 LYS N N 15 123.164 0.028 . 1 . . . . . . . . 6473 1 271 . 1 1 48 48 LYS CA C 13 56.337 0.051 . 1 . . . . . . . . 6473 1 272 . 1 1 48 48 LYS CB C 13 32.954 0.065 . 1 . . . . . . . . 6473 1 273 . 1 1 48 48 LYS C C 13 176.294 0.016 . 1 . . . . . . . . 6473 1 274 . 1 1 48 48 LYS HA H 1 4.217 0.011 . 1 . . . . . . . . 6473 1 275 . 1 1 48 48 LYS H H 1 8.081 0.004 . 1 . . . . . . . . 6473 1 276 . 1 1 48 48 LYS N N 15 121.450 0.097 . 1 . . . . . . . . 6473 1 277 . 1 1 49 49 TYR CA C 13 57.782 0.143 . 1 . . . . . . . . 6473 1 278 . 1 1 49 49 TYR CB C 13 38.996 0.061 . 1 . . . . . . . . 6473 1 279 . 1 1 49 49 TYR C C 13 175.507 0.030 . 1 . . . . . . . . 6473 1 280 . 1 1 49 49 TYR HA H 1 4.532 0.008 . 1 . . . . . . . . 6473 1 281 . 1 1 49 49 TYR H H 1 8.027 0.002 . 1 . . . . . . . . 6473 1 282 . 1 1 49 49 TYR N N 15 120.905 0.033 . 1 . . . . . . . . 6473 1 283 . 1 1 50 50 LYS CA C 13 56.219 0.033 . 1 . . . . . . . . 6473 1 284 . 1 1 50 50 LYS CB C 13 33.210 0.026 . 1 . . . . . . . . 6473 1 285 . 1 1 50 50 LYS C C 13 175.791 0.042 . 1 . . . . . . . . 6473 1 286 . 1 1 50 50 LYS HA H 1 4.223 0.008 . 1 . . . . . . . . 6473 1 287 . 1 1 50 50 LYS H H 1 8.087 0.003 . 1 . . . . . . . . 6473 1 288 . 1 1 50 50 LYS N N 15 123.148 0.049 . 1 . . . . . . . . 6473 1 289 . 1 1 51 51 GLU CA C 13 55.492 0.082 . 1 . . . . . . . . 6473 1 290 . 1 1 51 51 GLU CB C 13 29.065 0.019 . 1 . . . . . . . . 6473 1 291 . 1 1 51 51 GLU C C 13 175.566 0.043 . 1 . . . . . . . . 6473 1 292 . 1 1 51 51 GLU HA H 1 4.324 0.004 . 1 . . . . . . . . 6473 1 293 . 1 1 51 51 GLU H H 1 8.168 0.005 . 1 . . . . . . . . 6473 1 294 . 1 1 51 51 GLU N N 15 121.612 0.035 . 1 . . . . . . . . 6473 1 295 . 1 1 52 52 LEU CA C 13 53.052 0.000 . 1 . . . . . . . . 6473 1 296 . 1 1 52 52 LEU CB C 13 41.697 0.000 . 1 . . . . . . . . 6473 1 297 . 1 1 52 52 LEU C C 13 175.555 0.000 . 1 . . . . . . . . 6473 1 298 . 1 1 52 52 LEU HA H 1 4.578 0.007 . 1 . . . . . . . . 6473 1 299 . 1 1 52 52 LEU H H 1 8.298 0.002 . 1 . . . . . . . . 6473 1 300 . 1 1 52 52 LEU N N 15 125.634 0.031 . 1 . . . . . . . . 6473 1 301 . 1 1 53 53 PRO CA C 13 62.947 0.079 . 1 . . . . . . . . 6473 1 302 . 1 1 53 53 PRO CB C 13 32.052 0.003 . 1 . . . . . . . . 6473 1 303 . 1 1 53 53 PRO C C 13 176.902 0.006 . 1 . . . . . . . . 6473 1 304 . 1 1 53 53 PRO HA H 1 4.398 0.000 . 1 . . . . . . . . 6473 1 305 . 1 1 54 54 GLU CA C 13 55.755 0.132 . 1 . . . . . . . . 6473 1 306 . 1 1 54 54 GLU CB C 13 29.109 0.015 . 1 . . . . . . . . 6473 1 307 . 1 1 54 54 GLU C C 13 176.169 0.010 . 1 . . . . . . . . 6473 1 308 . 1 1 54 54 GLU HA H 1 4.283 0.012 . 1 . . . . . . . . 6473 1 309 . 1 1 54 54 GLU H H 1 8.365 0.002 . 1 . . . . . . . . 6473 1 310 . 1 1 54 54 GLU N N 15 120.966 0.032 . 1 . . . . . . . . 6473 1 311 . 1 1 55 55 LYS CA C 13 56.183 0.121 . 1 . . . . . . . . 6473 1 312 . 1 1 55 55 LYS CB C 13 33.068 0.007 . 1 . . . . . . . . 6473 1 313 . 1 1 55 55 LYS C C 13 176.531 0.031 . 1 . . . . . . . . 6473 1 314 . 1 1 55 55 LYS HA H 1 4.260 0.017 . 1 . . . . . . . . 6473 1 315 . 1 1 55 55 LYS H H 1 8.362 0.002 . 1 . . . . . . . . 6473 1 316 . 1 1 55 55 LYS N N 15 123.139 0.054 . 1 . . . . . . . . 6473 1 317 . 1 1 56 56 LYS CA C 13 56.209 0.147 . 1 . . . . . . . . 6473 1 318 . 1 1 56 56 LYS CB C 13 33.208 0.023 . 1 . . . . . . . . 6473 1 319 . 1 1 56 56 LYS C C 13 176.447 0.000 . 1 . . . . . . . . 6473 1 320 . 1 1 56 56 LYS HA H 1 4.255 0.006 . 1 . . . . . . . . 6473 1 321 . 1 1 56 56 LYS H H 1 8.262 0.005 . 1 . . . . . . . . 6473 1 322 . 1 1 56 56 LYS N N 15 122.747 0.087 . 1 . . . . . . . . 6473 1 323 . 1 1 57 57 LYS CA C 13 56.271 0.085 . 1 . . . . . . . . 6473 1 324 . 1 1 57 57 LYS CB C 13 33.094 0.033 . 1 . . . . . . . . 6473 1 325 . 1 1 57 57 LYS C C 13 176.512 0.011 . 1 . . . . . . . . 6473 1 326 . 1 1 57 57 LYS HA H 1 4.270 0.010 . 1 . . . . . . . . 6473 1 327 . 1 1 57 57 LYS H H 1 8.305 0.006 . 1 . . . . . . . . 6473 1 328 . 1 1 57 57 LYS N N 15 123.017 0.029 . 1 . . . . . . . . 6473 1 329 . 1 1 58 58 MET CA C 13 55.380 0.000 . 1 . . . . . . . . 6473 1 330 . 1 1 58 58 MET CB C 13 33.050 0.077 . 1 . . . . . . . . 6473 1 331 . 1 1 58 58 MET C C 13 175.889 0.001 . 1 . . . . . . . . 6473 1 332 . 1 1 58 58 MET HA H 1 4.404 0.008 . 1 . . . . . . . . 6473 1 333 . 1 1 58 58 MET H H 1 8.298 0.003 . 1 . . . . . . . . 6473 1 334 . 1 1 58 58 MET N N 15 122.188 0.034 . 1 . . . . . . . . 6473 1 335 . 1 1 59 59 LYS CA C 13 56.350 0.064 . 1 . . . . . . . . 6473 1 336 . 1 1 59 59 LYS CB C 13 33.154 0.060 . 1 . . . . . . . . 6473 1 337 . 1 1 59 59 LYS C C 13 175.870 0.043 . 1 . . . . . . . . 6473 1 338 . 1 1 59 59 LYS HA H 1 4.227 0.004 . 1 . . . . . . . . 6473 1 339 . 1 1 59 59 LYS H H 1 8.204 0.002 . 1 . . . . . . . . 6473 1 340 . 1 1 59 59 LYS N N 15 122.712 0.039 . 1 . . . . . . . . 6473 1 341 . 1 1 60 60 TYR CA C 13 57.742 0.081 . 1 . . . . . . . . 6473 1 342 . 1 1 60 60 TYR CB C 13 38.824 0.084 . 1 . . . . . . . . 6473 1 343 . 1 1 60 60 TYR C C 13 175.597 0.051 . 1 . . . . . . . . 6473 1 344 . 1 1 60 60 TYR HA H 1 4.556 0.003 . 1 . . . . . . . . 6473 1 345 . 1 1 60 60 TYR H H 1 8.157 0.005 . 1 . . . . . . . . 6473 1 346 . 1 1 60 60 TYR N N 15 121.831 0.041 . 1 . . . . . . . . 6473 1 347 . 1 1 61 61 ILE CA C 13 61.013 0.004 . 1 . . . . . . . . 6473 1 348 . 1 1 61 61 ILE CB C 13 38.744 0.047 . 1 . . . . . . . . 6473 1 349 . 1 1 61 61 ILE C C 13 175.855 0.031 . 1 . . . . . . . . 6473 1 350 . 1 1 61 61 ILE HA H 1 4.035 0.007 . 1 . . . . . . . . 6473 1 351 . 1 1 61 61 ILE H H 1 8.000 0.003 . 1 . . . . . . . . 6473 1 352 . 1 1 61 61 ILE N N 15 123.546 0.025 . 1 . . . . . . . . 6473 1 353 . 1 1 62 62 GLN CA C 13 56.092 0.079 . 1 . . . . . . . . 6473 1 354 . 1 1 62 62 GLN CB C 13 29.376 0.039 . 1 . . . . . . . . 6473 1 355 . 1 1 62 62 GLN C C 13 175.674 0.009 . 1 . . . . . . . . 6473 1 356 . 1 1 62 62 GLN HA H 1 4.165 0.004 . 1 . . . . . . . . 6473 1 357 . 1 1 62 62 GLN H H 1 8.308 0.005 . 1 . . . . . . . . 6473 1 358 . 1 1 62 62 GLN N N 15 124.094 0.036 . 1 . . . . . . . . 6473 1 359 . 1 1 63 63 ASP CA C 13 53.152 0.094 . 1 . . . . . . . . 6473 1 360 . 1 1 63 63 ASP CB C 13 38.197 0.013 . 1 . . . . . . . . 6473 1 361 . 1 1 63 63 ASP C C 13 175.329 0.066 . 1 . . . . . . . . 6473 1 362 . 1 1 63 63 ASP HA H 1 4.631 0.007 . 1 . . . . . . . . 6473 1 363 . 1 1 63 63 ASP H H 1 8.363 0.003 . 1 . . . . . . . . 6473 1 364 . 1 1 63 63 ASP N N 15 120.454 0.032 . 1 . . . . . . . . 6473 1 365 . 1 1 64 64 PHE CA C 13 58.715 0.011 . 1 . . . . . . . . 6473 1 366 . 1 1 64 64 PHE CB C 13 39.172 0.072 . 1 . . . . . . . . 6473 1 367 . 1 1 64 64 PHE C C 13 176.198 0.001 . 1 . . . . . . . . 6473 1 368 . 1 1 64 64 PHE HA H 1 4.496 0.004 . 1 . . . . . . . . 6473 1 369 . 1 1 64 64 PHE H H 1 8.188 0.004 . 1 . . . . . . . . 6473 1 370 . 1 1 64 64 PHE N N 15 121.357 0.043 . 1 . . . . . . . . 6473 1 371 . 1 1 65 65 GLN CA C 13 56.618 0.120 . 1 . . . . . . . . 6473 1 372 . 1 1 65 65 GLN CB C 13 28.977 0.087 . 1 . . . . . . . . 6473 1 373 . 1 1 65 65 GLN C C 13 176.441 0.014 . 1 . . . . . . . . 6473 1 374 . 1 1 65 65 GLN HA H 1 4.163 0.003 . 1 . . . . . . . . 6473 1 375 . 1 1 65 65 GLN H H 1 8.250 0.003 . 1 . . . . . . . . 6473 1 376 . 1 1 65 65 GLN N N 15 120.790 0.016 . 1 . . . . . . . . 6473 1 377 . 1 1 66 66 ARG CA C 13 57.177 0.000 . 1 . . . . . . . . 6473 1 378 . 1 1 66 66 ARG CB C 13 30.505 0.046 . 1 . . . . . . . . 6473 1 379 . 1 1 66 66 ARG C C 13 177.120 0.033 . 1 . . . . . . . . 6473 1 380 . 1 1 66 66 ARG HA H 1 4.209 0.002 . 1 . . . . . . . . 6473 1 381 . 1 1 66 66 ARG H H 1 8.083 0.006 . 1 . . . . . . . . 6473 1 382 . 1 1 66 66 ARG N N 15 121.127 0.058 . 1 . . . . . . . . 6473 1 383 . 1 1 67 67 GLU CA C 13 56.730 0.043 . 1 . . . . . . . . 6473 1 384 . 1 1 67 67 GLU CB C 13 28.575 0.032 . 1 . . . . . . . . 6473 1 385 . 1 1 67 67 GLU C C 13 176.827 0.006 . 1 . . . . . . . . 6473 1 386 . 1 1 67 67 GLU HA H 1 4.223 0.021 . 1 . . . . . . . . 6473 1 387 . 1 1 67 67 GLU H H 1 8.179 0.003 . 1 . . . . . . . . 6473 1 388 . 1 1 67 67 GLU N N 15 120.232 0.053 . 1 . . . . . . . . 6473 1 389 . 1 1 68 68 LYS CA C 13 57.455 0.059 . 1 . . . . . . . . 6473 1 390 . 1 1 68 68 LYS CB C 13 32.713 0.017 . 1 . . . . . . . . 6473 1 391 . 1 1 68 68 LYS C C 13 177.244 0.030 . 1 . . . . . . . . 6473 1 392 . 1 1 68 68 LYS HA H 1 4.169 0.008 . 1 . . . . . . . . 6473 1 393 . 1 1 68 68 LYS H H 1 8.197 0.005 . 1 . . . . . . . . 6473 1 394 . 1 1 68 68 LYS N N 15 121.857 0.063 . 1 . . . . . . . . 6473 1 395 . 1 1 69 69 GLN CA C 13 56.981 0.000 . 1 . . . . . . . . 6473 1 396 . 1 1 69 69 GLN CB C 13 29.133 0.031 . 1 . . . . . . . . 6473 1 397 . 1 1 69 69 GLN C C 13 176.783 0.010 . 1 . . . . . . . . 6473 1 398 . 1 1 69 69 GLN HA H 1 4.191 0.008 . 1 . . . . . . . . 6473 1 399 . 1 1 69 69 GLN H H 1 8.220 0.005 . 1 . . . . . . . . 6473 1 400 . 1 1 69 69 GLN N N 15 120.245 0.028 . 1 . . . . . . . . 6473 1 401 . 1 1 70 70 GLU CA C 13 56.801 0.028 . 1 . . . . . . . . 6473 1 402 . 1 1 70 70 GLU CB C 13 28.665 0.052 . 1 . . . . . . . . 6473 1 403 . 1 1 70 70 GLU C C 13 176.375 0.025 . 1 . . . . . . . . 6473 1 404 . 1 1 70 70 GLU HA H 1 4.190 0.004 . 1 . . . . . . . . 6473 1 405 . 1 1 70 70 GLU H H 1 8.201 0.003 . 1 . . . . . . . . 6473 1 406 . 1 1 70 70 GLU N N 15 120.606 0.078 . 1 . . . . . . . . 6473 1 407 . 1 1 71 71 PHE CA C 13 58.683 0.034 . 1 . . . . . . . . 6473 1 408 . 1 1 71 71 PHE CB C 13 39.318 0.062 . 1 . . . . . . . . 6473 1 409 . 1 1 71 71 PHE C C 13 176.392 0.008 . 1 . . . . . . . . 6473 1 410 . 1 1 71 71 PHE HA H 1 4.513 0.008 . 1 . . . . . . . . 6473 1 411 . 1 1 71 71 PHE H H 1 8.162 0.003 . 1 . . . . . . . . 6473 1 412 . 1 1 71 71 PHE N N 15 120.562 0.027 . 1 . . . . . . . . 6473 1 413 . 1 1 72 72 GLU CA C 13 56.579 0.038 . 1 . . . . . . . . 6473 1 414 . 1 1 72 72 GLU CB C 13 28.603 0.010 . 1 . . . . . . . . 6473 1 415 . 1 1 72 72 GLU C C 13 176.732 0.003 . 1 . . . . . . . . 6473 1 416 . 1 1 72 72 GLU HA H 1 4.180 0.005 . 1 . . . . . . . . 6473 1 417 . 1 1 72 72 GLU H H 1 8.186 0.002 . 1 . . . . . . . . 6473 1 418 . 1 1 72 72 GLU N N 15 120.523 0.049 . 1 . . . . . . . . 6473 1 419 . 1 1 73 73 ARG CA C 13 57.246 0.016 . 1 . . . . . . . . 6473 1 420 . 1 1 73 73 ARG CB C 13 30.557 0.040 . 1 . . . . . . . . 6473 1 421 . 1 1 73 73 ARG C C 13 176.785 0.005 . 1 . . . . . . . . 6473 1 422 . 1 1 73 73 ARG HA H 1 4.171 0.003 . 1 . . . . . . . . 6473 1 423 . 1 1 73 73 ARG H H 1 8.183 0.002 . 1 . . . . . . . . 6473 1 424 . 1 1 73 73 ARG N N 15 121.231 0.046 . 1 . . . . . . . . 6473 1 425 . 1 1 74 74 ASN CA C 13 53.900 0.162 . 1 . . . . . . . . 6473 1 426 . 1 1 74 74 ASN CB C 13 38.353 0.051 . 1 . . . . . . . . 6473 1 427 . 1 1 74 74 ASN C C 13 175.935 0.004 . 1 . . . . . . . . 6473 1 428 . 1 1 74 74 ASN HA H 1 4.612 0.002 . 1 . . . . . . . . 6473 1 429 . 1 1 74 74 ASN H H 1 8.279 0.003 . 1 . . . . . . . . 6473 1 430 . 1 1 74 74 ASN N N 15 118.983 0.025 . 1 . . . . . . . . 6473 1 431 . 1 1 75 75 LEU CA C 13 56.106 0.051 . 1 . . . . . . . . 6473 1 432 . 1 1 75 75 LEU CB C 13 42.065 0.083 . 1 . . . . . . . . 6473 1 433 . 1 1 75 75 LEU C C 13 177.834 0.014 . 1 . . . . . . . . 6473 1 434 . 1 1 75 75 LEU HA H 1 4.229 0.019 . 1 . . . . . . . . 6473 1 435 . 1 1 75 75 LEU H H 1 8.044 0.003 . 1 . . . . . . . . 6473 1 436 . 1 1 75 75 LEU N N 15 122.633 0.047 . 1 . . . . . . . . 6473 1 437 . 1 1 76 76 ALA CA C 13 53.713 0.064 . 1 . . . . . . . . 6473 1 438 . 1 1 76 76 ALA CB C 13 18.868 0.143 . 1 . . . . . . . . 6473 1 439 . 1 1 76 76 ALA C C 13 178.740 0.024 . 1 . . . . . . . . 6473 1 440 . 1 1 76 76 ALA HA H 1 4.172 0.008 . 1 . . . . . . . . 6473 1 441 . 1 1 76 76 ALA H H 1 8.066 0.003 . 1 . . . . . . . . 6473 1 442 . 1 1 76 76 ALA N N 15 123.160 0.056 . 1 . . . . . . . . 6473 1 443 . 1 1 77 77 ARG CA C 13 57.102 0.035 . 1 . . . . . . . . 6473 1 444 . 1 1 77 77 ARG CB C 13 30.342 0.020 . 1 . . . . . . . . 6473 1 445 . 1 1 77 77 ARG C C 13 176.750 0.027 . 1 . . . . . . . . 6473 1 446 . 1 1 77 77 ARG HA H 1 4.134 0.010 . 1 . . . . . . . . 6473 1 447 . 1 1 77 77 ARG H H 1 7.929 0.003 . 1 . . . . . . . . 6473 1 448 . 1 1 77 77 ARG N N 15 118.537 0.018 . 1 . . . . . . . . 6473 1 449 . 1 1 78 78 PHE CA C 13 58.735 0.020 . 1 . . . . . . . . 6473 1 450 . 1 1 78 78 PHE CB C 13 39.332 0.060 . 1 . . . . . . . . 6473 1 451 . 1 1 78 78 PHE C C 13 176.506 0.027 . 1 . . . . . . . . 6473 1 452 . 1 1 78 78 PHE HA H 1 4.531 0.012 . 1 . . . . . . . . 6473 1 453 . 1 1 78 78 PHE H H 1 7.978 0.005 . 1 . . . . . . . . 6473 1 454 . 1 1 78 78 PHE N N 15 119.967 0.042 . 1 . . . . . . . . 6473 1 455 . 1 1 79 79 ARG CA C 13 56.853 0.096 . 1 . . . . . . . . 6473 1 456 . 1 1 79 79 ARG CB C 13 30.720 0.012 . 1 . . . . . . . . 6473 1 457 . 1 1 79 79 ARG C C 13 176.605 0.017 . 1 . . . . . . . . 6473 1 458 . 1 1 79 79 ARG HA H 1 4.194 0.006 . 1 . . . . . . . . 6473 1 459 . 1 1 79 79 ARG H H 1 8.113 0.004 . 1 . . . . . . . . 6473 1 460 . 1 1 79 79 ARG N N 15 121.206 0.058 . 1 . . . . . . . . 6473 1 461 . 1 1 80 80 GLU CA C 13 56.065 0.133 . 1 . . . . . . . . 6473 1 462 . 1 1 80 80 GLU CB C 13 28.651 0.030 . 1 . . . . . . . . 6473 1 463 . 1 1 80 80 GLU C C 13 175.915 0.013 . 1 . . . . . . . . 6473 1 464 . 1 1 80 80 GLU HA H 1 4.225 0.003 . 1 . . . . . . . . 6473 1 465 . 1 1 80 80 GLU H H 1 8.093 0.003 . 1 . . . . . . . . 6473 1 466 . 1 1 80 80 GLU N N 15 119.940 0.060 . 1 . . . . . . . . 6473 1 467 . 1 1 81 81 ASP CA C 13 52.859 0.045 . 1 . . . . . . . . 6473 1 468 . 1 1 81 81 ASP CB C 13 38.395 0.017 . 1 . . . . . . . . 6473 1 469 . 1 1 81 81 ASP C C 13 174.386 0.008 . 1 . . . . . . . . 6473 1 470 . 1 1 81 81 ASP HA H 1 4.608 0.002 . 1 . . . . . . . . 6473 1 471 . 1 1 81 81 ASP H H 1 8.178 0.003 . 1 . . . . . . . . 6473 1 472 . 1 1 81 81 ASP N N 15 118.780 0.041 . 1 . . . . . . . . 6473 1 473 . 1 1 82 82 HIS CA C 13 53.127 0.000 . 1 . . . . . . . . 6473 1 474 . 1 1 82 82 HIS CB C 13 28.562 0.000 . 1 . . . . . . . . 6473 1 475 . 1 1 82 82 HIS C C 13 171.898 0.000 . 1 . . . . . . . . 6473 1 476 . 1 1 82 82 HIS HA H 1 4.940 0.005 . 1 . . . . . . . . 6473 1 477 . 1 1 82 82 HIS H H 1 8.168 0.004 . 1 . . . . . . . . 6473 1 478 . 1 1 82 82 HIS N N 15 118.540 0.028 . 1 . . . . . . . . 6473 1 479 . 1 1 83 83 PRO CA C 13 63.343 0.007 . 1 . . . . . . . . 6473 1 480 . 1 1 83 83 PRO CB C 13 32.201 0.025 . 1 . . . . . . . . 6473 1 481 . 1 1 83 83 PRO C C 13 176.671 0.017 . 1 . . . . . . . . 6473 1 482 . 1 1 83 83 PRO HA H 1 4.408 0.000 . 1 . . . . . . . . 6473 1 483 . 1 1 84 84 ASP CA C 13 52.905 0.068 . 1 . . . . . . . . 6473 1 484 . 1 1 84 84 ASP CB C 13 38.077 0.014 . 1 . . . . . . . . 6473 1 485 . 1 1 84 84 ASP C C 13 174.996 0.017 . 1 . . . . . . . . 6473 1 486 . 1 1 84 84 ASP HA H 1 4.688 0.002 . 1 . . . . . . . . 6473 1 487 . 1 1 84 84 ASP H H 1 8.595 0.002 . 1 . . . . . . . . 6473 1 488 . 1 1 84 84 ASP N N 15 119.236 0.016 . 1 . . . . . . . . 6473 1 489 . 1 1 85 85 LEU CA C 13 55.361 0.033 . 1 . . . . . . . . 6473 1 490 . 1 1 85 85 LEU CB C 13 42.290 0.072 . 1 . . . . . . . . 6473 1 491 . 1 1 85 85 LEU C C 13 177.274 0.063 . 1 . . . . . . . . 6473 1 492 . 1 1 85 85 LEU HA H 1 4.341 0.006 . 1 . . . . . . . . 6473 1 493 . 1 1 85 85 LEU H H 1 8.160 0.002 . 1 . . . . . . . . 6473 1 494 . 1 1 85 85 LEU N N 15 123.209 0.033 . 1 . . . . . . . . 6473 1 495 . 1 1 86 86 ILE CA C 13 61.217 0.003 . 1 . . . . . . . . 6473 1 496 . 1 1 86 86 ILE CB C 13 38.289 0.022 . 1 . . . . . . . . 6473 1 497 . 1 1 86 86 ILE C C 13 176.403 0.022 . 1 . . . . . . . . 6473 1 498 . 1 1 86 86 ILE HA H 1 4.098 0.004 . 1 . . . . . . . . 6473 1 499 . 1 1 86 86 ILE H H 1 8.051 0.004 . 1 . . . . . . . . 6473 1 500 . 1 1 86 86 ILE N N 15 122.080 0.052 . 1 . . . . . . . . 6473 1 501 . 1 1 87 87 GLN CA C 13 56.012 0.154 . 1 . . . . . . . . 6473 1 502 . 1 1 87 87 GLN CB C 13 29.485 0.036 . 1 . . . . . . . . 6473 1 503 . 1 1 87 87 GLN C C 13 175.874 0.016 . 1 . . . . . . . . 6473 1 504 . 1 1 87 87 GLN HA H 1 4.293 0.005 . 1 . . . . . . . . 6473 1 505 . 1 1 87 87 GLN H H 1 8.399 0.005 . 1 . . . . . . . . 6473 1 506 . 1 1 87 87 GLN N N 15 124.306 0.021 . 1 . . . . . . . . 6473 1 507 . 1 1 88 88 ASN CA C 13 53.387 0.029 . 1 . . . . . . . . 6473 1 508 . 1 1 88 88 ASN CB C 13 38.806 0.035 . 1 . . . . . . . . 6473 1 509 . 1 1 88 88 ASN C C 13 175.169 0.012 . 1 . . . . . . . . 6473 1 510 . 1 1 88 88 ASN HA H 1 4.632 0.006 . 1 . . . . . . . . 6473 1 511 . 1 1 88 88 ASN H H 1 8.397 0.003 . 1 . . . . . . . . 6473 1 512 . 1 1 88 88 ASN N N 15 120.112 0.031 . 1 . . . . . . . . 6473 1 513 . 1 1 89 89 ALA CA C 13 53.108 0.046 . 1 . . . . . . . . 6473 1 514 . 1 1 89 89 ALA CB C 13 19.334 0.116 . 1 . . . . . . . . 6473 1 515 . 1 1 89 89 ALA C C 13 178.120 0.009 . 1 . . . . . . . . 6473 1 516 . 1 1 89 89 ALA HA H 1 4.229 0.003 . 1 . . . . . . . . 6473 1 517 . 1 1 89 89 ALA H H 1 8.226 0.003 . 1 . . . . . . . . 6473 1 518 . 1 1 89 89 ALA N N 15 124.412 0.031 . 1 . . . . . . . . 6473 1 519 . 1 1 90 90 LYS CA C 13 56.725 0.015 . 1 . . . . . . . . 6473 1 520 . 1 1 90 90 LYS CB C 13 32.787 0.010 . 1 . . . . . . . . 6473 1 521 . 1 1 90 90 LYS C C 13 176.995 0.032 . 1 . . . . . . . . 6473 1 522 . 1 1 90 90 LYS HA H 1 4.199 0.003 . 1 . . . . . . . . 6473 1 523 . 1 1 90 90 LYS H H 1 8.164 0.003 . 1 . . . . . . . . 6473 1 524 . 1 1 90 90 LYS N N 15 119.783 0.025 . 1 . . . . . . . . 6473 1 525 . 1 1 91 91 LYS CA C 13 56.523 0.005 . 1 . . . . . . . . 6473 1 526 . 1 1 91 91 LYS CB C 13 32.890 0.023 . 1 . . . . . . . . 6473 1 527 . 1 1 91 91 LYS C C 13 176.457 0.033 . 1 . . . . . . . . 6473 1 528 . 1 1 91 91 LYS HA H 1 4.231 0.010 . 1 . . . . . . . . 6473 1 529 . 1 1 91 91 LYS H H 1 8.089 0.004 . 1 . . . . . . . . 6473 1 530 . 1 1 91 91 LYS N N 15 121.646 0.061 . 1 . . . . . . . . 6473 1 531 . 1 1 92 92 LEU CA C 13 54.980 0.072 . 1 . . . . . . . . 6473 1 532 . 1 1 92 92 LEU CB C 13 42.249 0.041 . 1 . . . . . . . . 6473 1 533 . 1 1 92 92 LEU C C 13 177.143 0.020 . 1 . . . . . . . . 6473 1 534 . 1 1 92 92 LEU HA H 1 4.272 0.006 . 1 . . . . . . . . 6473 1 535 . 1 1 92 92 LEU H H 1 8.060 0.004 . 1 . . . . . . . . 6473 1 536 . 1 1 92 92 LEU N N 15 122.792 0.033 . 1 . . . . . . . . 6473 1 537 . 1 1 93 93 GLU CA C 13 55.504 0.011 . 1 . . . . . . . . 6473 1 538 . 1 1 93 93 GLU CB C 13 29.133 0.028 . 1 . . . . . . . . 6473 1 539 . 1 1 93 93 GLU C C 13 175.748 0.018 . 1 . . . . . . . . 6473 1 540 . 1 1 93 93 GLU HA H 1 4.259 0.001 . 1 . . . . . . . . 6473 1 541 . 1 1 93 93 GLU H H 1 8.129 0.004 . 1 . . . . . . . . 6473 1 542 . 1 1 93 93 GLU N N 15 120.774 0.030 . 1 . . . . . . . . 6473 1 543 . 1 1 94 94 HIS CA C 13 54.998 0.045 . 1 . . . . . . . . 6473 1 544 . 1 1 94 94 HIS CB C 13 29.081 0.009 . 1 . . . . . . . . 6473 1 545 . 1 1 94 94 HIS C C 13 174.106 0.006 . 1 . . . . . . . . 6473 1 546 . 1 1 94 94 HIS HA H 1 4.641 0.004 . 1 . . . . . . . . 6473 1 547 . 1 1 94 94 HIS H H 1 8.456 0.003 . 1 . . . . . . . . 6473 1 548 . 1 1 94 94 HIS N N 15 119.214 0.016 . 1 . . . . . . . . 6473 1 549 . 1 1 95 95 HIS CA C 13 55.111 0.057 . 1 . . . . . . . . 6473 1 550 . 1 1 95 95 HIS CB C 13 29.233 0.042 . 1 . . . . . . . . 6473 1 551 . 1 1 95 95 HIS C C 13 174.108 0.011 . 1 . . . . . . . . 6473 1 552 . 1 1 95 95 HIS HA H 1 4.670 0.003 . 1 . . . . . . . . 6473 1 553 . 1 1 95 95 HIS H H 1 8.549 0.002 . 1 . . . . . . . . 6473 1 554 . 1 1 95 95 HIS N N 15 119.472 0.021 . 1 . . . . . . . . 6473 1 555 . 1 1 96 96 HIS CA C 13 55.209 0.026 . 1 . . . . . . . . 6473 1 556 . 1 1 96 96 HIS CB C 13 29.270 0.009 . 1 . . . . . . . . 6473 1 557 . 1 1 96 96 HIS C C 13 174.084 0.008 . 1 . . . . . . . . 6473 1 558 . 1 1 96 96 HIS HA H 1 4.686 0.005 . 1 . . . . . . . . 6473 1 559 . 1 1 96 96 HIS H H 1 8.669 0.003 . 1 . . . . . . . . 6473 1 560 . 1 1 96 96 HIS N N 15 120.024 0.008 . 1 . . . . . . . . 6473 1 561 . 1 1 97 97 HIS CA C 13 55.332 0.035 . 1 . . . . . . . . 6473 1 562 . 1 1 97 97 HIS CB C 13 29.264 0.043 . 1 . . . . . . . . 6473 1 563 . 1 1 97 97 HIS C C 13 173.928 0.032 . 1 . . . . . . . . 6473 1 564 . 1 1 97 97 HIS HA H 1 4.672 0.005 . 1 . . . . . . . . 6473 1 565 . 1 1 97 97 HIS H H 1 8.702 0.002 . 1 . . . . . . . . 6473 1 566 . 1 1 97 97 HIS N N 15 120.676 0.040 . 1 . . . . . . . . 6473 1 567 . 1 1 98 98 HIS CA C 13 55.543 0.032 . 1 . . . . . . . . 6473 1 568 . 1 1 98 98 HIS CB C 13 29.383 0.021 . 1 . . . . . . . . 6473 1 569 . 1 1 98 98 HIS C C 13 173.620 0.006 . 1 . . . . . . . . 6473 1 570 . 1 1 98 98 HIS HA H 1 4.627 0.005 . 1 . . . . . . . . 6473 1 571 . 1 1 98 98 HIS H H 1 8.602 0.004 . 1 . . . . . . . . 6473 1 572 . 1 1 98 98 HIS N N 15 120.938 0.026 . 1 . . . . . . . . 6473 1 573 . 1 1 99 99 HIS CA C 13 56.086 0.000 . 1 . . . . . . . . 6473 1 574 . 1 1 99 99 HIS CB C 13 29.221 0.000 . 1 . . . . . . . . 6473 1 575 . 1 1 99 99 HIS C C 13 177.665 0.000 . 1 . . . . . . . . 6473 1 576 . 1 1 99 99 HIS HA H 1 4.521 0.004 . 1 . . . . . . . . 6473 1 577 . 1 1 99 99 HIS H H 1 8.518 0.005 . 1 . . . . . . . . 6473 1 578 . 1 1 99 99 HIS N N 15 124.372 0.017 . 1 . . . . . . . . 6473 1 stop_ save_