data_5683 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5683 _Entry.Title ; QR6 structure ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2003-02-01 _Entry.Accession_date 2003-02-03 _Entry.Last_release_date 2004-09-14 _Entry.Original_release_date 2004-09-14 _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 Duanxiang Xu . . . 5683 2 Gaohua Liu . . . 5683 3 Rong Xiao . . . 5683 4 Thomas Acton . . . 5683 5 Gaetano Montelione . . . 5683 6 Thomas Szyperski . . . 5683 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5683 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 686 5683 '13C chemical shifts' 449 5683 '15N chemical shifts' 105 5683 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 . . 2004-09-14 2003-02-01 original author . 5683 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5683 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14997575 _Citation.Full_citation . _Citation.Title ; NMR structure of the hypothetical protein AQ-1857 encoded by the YI57 gene from Aquifex aeolicus reveals a novel protein fold. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 54 _Citation.Journal_issue 4 _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 794 _Citation.Page_last 796 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Duanxiang Xu . . . 5683 1 2 Gaohua Liu . . . 5683 1 3 Rong Xiao . . . 5683 1 4 Thomas Acton . . . 5683 1 5 S. Goldsmith-Fischman . . . 5683 1 6 B. Honig . . . 5683 1 7 Gaetano Montelione . . . 5683 1 8 Thomas Szyperski . . . 5683 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_QR6 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_QR6 _Assembly.Entry_ID 5683 _Assembly.ID 1 _Assembly.Name QR6 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5683 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 'QR6 monomer' 1 $QR6_monomer . . . native . . . . . 5683 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID QR6 system 5683 1 QR6 abbreviation 5683 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_QR6_monomer _Entity.Sf_category entity _Entity.Sf_framecode QR6_monomer _Entity.Entry_ID 5683 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Hypothetical protein AQ_1857' _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 ; MQEQAQQFIFKVTDKAVEEI KKVAQENNIENPILRIRVVP GGCSGFQYAMGFDDTVEEGD HVFEYDGVKVVIDPFSMPYV NGAELDYVVDFMGGGFTIRN PNATGSCGCGSSFSCG ; _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 116 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 5790 . AQ . . . . . 100.00 124 100.00 100.00 1.50e-78 . . . . 5683 1 2 no PDB 1NWB . "Solution Nmr Structure Of Protein Aq_1857 From Aquifex Aeolicus: Northeast Structural Genomics Consortium Target Qr6" . . . . . 99.14 124 100.00 100.00 1.22e-77 . . . . 5683 1 3 no GB AAC07682 . "hypothetical protein aq_1857 [Aquifex aeolicus VF5]" . . . . . 100.00 116 100.00 100.00 3.94e-78 . . . . 5683 1 4 no REF NP_214277 . "hypothetical protein aq_1857 [Aquifex aeolicus VF5]" . . . . . 100.00 116 100.00 100.00 3.94e-78 . . . . 5683 1 5 no REF WP_010881213 . "hypothetical protein [Aquifex aeolicus]" . . . . . 100.00 116 100.00 100.00 3.94e-78 . . . . 5683 1 6 no SP O67709 . "RecName: Full=Protein aq_1857 [Aquifex aeolicus VF5]" . . . . . 100.00 116 100.00 100.00 3.94e-78 . . . . 5683 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Hypothetical protein AQ_1857' common 5683 1 AQ_1857 abbreviation 5683 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 . 5683 1 2 . GLN . 5683 1 3 . GLU . 5683 1 4 . GLN . 5683 1 5 . ALA . 5683 1 6 . GLN . 5683 1 7 . GLN . 5683 1 8 . PHE . 5683 1 9 . ILE . 5683 1 10 . PHE . 5683 1 11 . LYS . 5683 1 12 . VAL . 5683 1 13 . THR . 5683 1 14 . ASP . 5683 1 15 . LYS . 5683 1 16 . ALA . 5683 1 17 . VAL . 5683 1 18 . GLU . 5683 1 19 . GLU . 5683 1 20 . ILE . 5683 1 21 . LYS . 5683 1 22 . LYS . 5683 1 23 . VAL . 5683 1 24 . ALA . 5683 1 25 . GLN . 5683 1 26 . GLU . 5683 1 27 . ASN . 5683 1 28 . ASN . 5683 1 29 . ILE . 5683 1 30 . GLU . 5683 1 31 . ASN . 5683 1 32 . PRO . 5683 1 33 . ILE . 5683 1 34 . LEU . 5683 1 35 . ARG . 5683 1 36 . ILE . 5683 1 37 . ARG . 5683 1 38 . VAL . 5683 1 39 . VAL . 5683 1 40 . PRO . 5683 1 41 . GLY . 5683 1 42 . GLY . 5683 1 43 . CYS . 5683 1 44 . SER . 5683 1 45 . GLY . 5683 1 46 . PHE . 5683 1 47 . GLN . 5683 1 48 . TYR . 5683 1 49 . ALA . 5683 1 50 . MET . 5683 1 51 . GLY . 5683 1 52 . PHE . 5683 1 53 . ASP . 5683 1 54 . ASP . 5683 1 55 . THR . 5683 1 56 . VAL . 5683 1 57 . GLU . 5683 1 58 . GLU . 5683 1 59 . GLY . 5683 1 60 . ASP . 5683 1 61 . HIS . 5683 1 62 . VAL . 5683 1 63 . PHE . 5683 1 64 . GLU . 5683 1 65 . TYR . 5683 1 66 . ASP . 5683 1 67 . GLY . 5683 1 68 . VAL . 5683 1 69 . LYS . 5683 1 70 . VAL . 5683 1 71 . VAL . 5683 1 72 . ILE . 5683 1 73 . ASP . 5683 1 74 . PRO . 5683 1 75 . PHE . 5683 1 76 . SER . 5683 1 77 . MET . 5683 1 78 . PRO . 5683 1 79 . TYR . 5683 1 80 . VAL . 5683 1 81 . ASN . 5683 1 82 . GLY . 5683 1 83 . ALA . 5683 1 84 . GLU . 5683 1 85 . LEU . 5683 1 86 . ASP . 5683 1 87 . TYR . 5683 1 88 . VAL . 5683 1 89 . VAL . 5683 1 90 . ASP . 5683 1 91 . PHE . 5683 1 92 . MET . 5683 1 93 . GLY . 5683 1 94 . GLY . 5683 1 95 . GLY . 5683 1 96 . PHE . 5683 1 97 . THR . 5683 1 98 . ILE . 5683 1 99 . ARG . 5683 1 100 . ASN . 5683 1 101 . PRO . 5683 1 102 . ASN . 5683 1 103 . ALA . 5683 1 104 . THR . 5683 1 105 . GLY . 5683 1 106 . SER . 5683 1 107 . CYS . 5683 1 108 . GLY . 5683 1 109 . CYS . 5683 1 110 . GLY . 5683 1 111 . SER . 5683 1 112 . SER . 5683 1 113 . PHE . 5683 1 114 . SER . 5683 1 115 . CYS . 5683 1 116 . GLY . 5683 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 5683 1 . GLN 2 2 5683 1 . GLU 3 3 5683 1 . GLN 4 4 5683 1 . ALA 5 5 5683 1 . GLN 6 6 5683 1 . GLN 7 7 5683 1 . PHE 8 8 5683 1 . ILE 9 9 5683 1 . PHE 10 10 5683 1 . LYS 11 11 5683 1 . VAL 12 12 5683 1 . THR 13 13 5683 1 . ASP 14 14 5683 1 . LYS 15 15 5683 1 . ALA 16 16 5683 1 . VAL 17 17 5683 1 . GLU 18 18 5683 1 . GLU 19 19 5683 1 . ILE 20 20 5683 1 . LYS 21 21 5683 1 . LYS 22 22 5683 1 . VAL 23 23 5683 1 . ALA 24 24 5683 1 . GLN 25 25 5683 1 . GLU 26 26 5683 1 . ASN 27 27 5683 1 . ASN 28 28 5683 1 . ILE 29 29 5683 1 . GLU 30 30 5683 1 . ASN 31 31 5683 1 . PRO 32 32 5683 1 . ILE 33 33 5683 1 . LEU 34 34 5683 1 . ARG 35 35 5683 1 . ILE 36 36 5683 1 . ARG 37 37 5683 1 . VAL 38 38 5683 1 . VAL 39 39 5683 1 . PRO 40 40 5683 1 . GLY 41 41 5683 1 . GLY 42 42 5683 1 . CYS 43 43 5683 1 . SER 44 44 5683 1 . GLY 45 45 5683 1 . PHE 46 46 5683 1 . GLN 47 47 5683 1 . TYR 48 48 5683 1 . ALA 49 49 5683 1 . MET 50 50 5683 1 . GLY 51 51 5683 1 . PHE 52 52 5683 1 . ASP 53 53 5683 1 . ASP 54 54 5683 1 . THR 55 55 5683 1 . VAL 56 56 5683 1 . GLU 57 57 5683 1 . GLU 58 58 5683 1 . GLY 59 59 5683 1 . ASP 60 60 5683 1 . HIS 61 61 5683 1 . VAL 62 62 5683 1 . PHE 63 63 5683 1 . GLU 64 64 5683 1 . TYR 65 65 5683 1 . ASP 66 66 5683 1 . GLY 67 67 5683 1 . VAL 68 68 5683 1 . LYS 69 69 5683 1 . VAL 70 70 5683 1 . VAL 71 71 5683 1 . ILE 72 72 5683 1 . ASP 73 73 5683 1 . PRO 74 74 5683 1 . PHE 75 75 5683 1 . SER 76 76 5683 1 . MET 77 77 5683 1 . PRO 78 78 5683 1 . TYR 79 79 5683 1 . VAL 80 80 5683 1 . ASN 81 81 5683 1 . GLY 82 82 5683 1 . ALA 83 83 5683 1 . GLU 84 84 5683 1 . LEU 85 85 5683 1 . ASP 86 86 5683 1 . TYR 87 87 5683 1 . VAL 88 88 5683 1 . VAL 89 89 5683 1 . ASP 90 90 5683 1 . PHE 91 91 5683 1 . MET 92 92 5683 1 . GLY 93 93 5683 1 . GLY 94 94 5683 1 . GLY 95 95 5683 1 . PHE 96 96 5683 1 . THR 97 97 5683 1 . ILE 98 98 5683 1 . ARG 99 99 5683 1 . ASN 100 100 5683 1 . PRO 101 101 5683 1 . ASN 102 102 5683 1 . ALA 103 103 5683 1 . THR 104 104 5683 1 . GLY 105 105 5683 1 . SER 106 106 5683 1 . CYS 107 107 5683 1 . GLY 108 108 5683 1 . CYS 109 109 5683 1 . GLY 110 110 5683 1 . SER 111 111 5683 1 . SER 112 112 5683 1 . PHE 113 113 5683 1 . SER 114 114 5683 1 . CYS 115 115 5683 1 . GLY 116 116 5683 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 5683 _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 $QR6_monomer . 63363 . . 'Aquifex aeolicus' 'Aquifex aeolicus' . . Eubacteria . Aquifex aeolicus . . . . . . . . . . . . . . . . . . . . . 5683 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 5683 _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 $QR6_monomer . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5683 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5683 _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 'Hypothetical protein AQ_1857' '[U-100% 13C; U-100% 15N]' . . 1 $QR6_monomer . . 1.08 . . mM . . . . 5683 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5683 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.1 n/a 5683 1 temperature 293 0.2 K 5683 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5683 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignment' 5683 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 5683 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5683 _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 Varian INOVA . 750 . . . 5683 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 5683 _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 5683 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5683 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5683 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5683 1 H 2 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.153506088 . . . . . . . . . 5683 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5683 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5683 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 56.913 0.2 . . . . . . . . . . 5683 1 2 . 1 1 1 1 MET HA H 1 4.282 0.02 . . . . . . . . . . 5683 1 3 . 1 1 1 1 MET CB C 13 33.000 0.2 . . . . . . . . . . 5683 1 4 . 1 1 1 1 MET HB2 H 1 2.046 0.02 . . . . . . . . . . 5683 1 5 . 1 1 1 1 MET HB3 H 1 1.967 0.02 . . . . . . . . . . 5683 1 6 . 1 1 1 1 MET CG C 13 34.000 0.2 . . . . . . . . . . 5683 1 7 . 1 1 1 1 MET HG2 H 1 2.286 0.02 . . . . . . . . . . 5683 1 8 . 1 1 1 1 MET C C 13 172.558 0.2 . . . . . . . . . . 5683 1 9 . 1 1 2 2 GLN N N 15 121.720 0.2 . . . . . . . . . . 5683 1 10 . 1 1 2 2 GLN H H 1 8.354 0.02 . . . . . . . . . . 5683 1 11 . 1 1 2 2 GLN CA C 13 55.821 0.2 . . . . . . . . . . 5683 1 12 . 1 1 2 2 GLN HA H 1 4.368 0.02 . . . . . . . . . . 5683 1 13 . 1 1 2 2 GLN CB C 13 29.230 0.2 . . . . . . . . . . 5683 1 14 . 1 1 2 2 GLN HB2 H 1 2.097 0.02 . . . . . . . . . . 5683 1 15 . 1 1 2 2 GLN HB3 H 1 2.008 0.02 . . . . . . . . . . 5683 1 16 . 1 1 2 2 GLN CG C 13 33.702 0.2 . . . . . . . . . . 5683 1 17 . 1 1 2 2 GLN HG2 H 1 2.386 0.02 . . . . . . . . . . 5683 1 18 . 1 1 2 2 GLN HG3 H 1 2.270 0.02 . . . . . . . . . . 5683 1 19 . 1 1 2 2 GLN C C 13 172.128 0.2 . . . . . . . . . . 5683 1 20 . 1 1 3 3 GLU N N 15 124.198 0.2 . . . . . . . . . . 5683 1 21 . 1 1 3 3 GLU H H 1 8.677 0.02 . . . . . . . . . . 5683 1 22 . 1 1 3 3 GLU CA C 13 56.531 0.2 . . . . . . . . . . 5683 1 23 . 1 1 3 3 GLU HA H 1 4.254 0.02 . . . . . . . . . . 5683 1 24 . 1 1 3 3 GLU CB C 13 30.177 0.2 . . . . . . . . . . 5683 1 25 . 1 1 3 3 GLU HB2 H 1 1.938 0.02 . . . . . . . . . . 5683 1 26 . 1 1 3 3 GLU HB3 H 1 2.009 0.02 . . . . . . . . . . 5683 1 27 . 1 1 3 3 GLU CG C 13 35.833 0.2 . . . . . . . . . . 5683 1 28 . 1 1 3 3 GLU HG2 H 1 2.281 0.02 . . . . . . . . . . 5683 1 29 . 1 1 3 3 GLU C C 13 173.937 0.2 . . . . . . . . . . 5683 1 30 . 1 1 4 4 GLN N N 15 122.200 0.2 . . . . . . . . . . 5683 1 31 . 1 1 4 4 GLN H H 1 8.523 0.02 . . . . . . . . . . 5683 1 32 . 1 1 4 4 GLN CA C 13 55.381 0.2 . . . . . . . . . . 5683 1 33 . 1 1 4 4 GLN HA H 1 4.324 0.02 . . . . . . . . . . 5683 1 34 . 1 1 4 4 GLN CB C 13 29.166 0.2 . . . . . . . . . . 5683 1 35 . 1 1 4 4 GLN HB2 H 1 1.982 0.02 . . . . . . . . . . 5683 1 36 . 1 1 4 4 GLN HB3 H 1 2.108 0.02 . . . . . . . . . . 5683 1 37 . 1 1 4 4 GLN CG C 13 33.670 0.2 . . . . . . . . . . 5683 1 38 . 1 1 4 4 GLN HG2 H 1 2.364 0.02 . . . . . . . . . . 5683 1 39 . 1 1 4 4 GLN C C 13 173.358 0.2 . . . . . . . . . . 5683 1 40 . 1 1 5 5 ALA N N 15 125.612 0.2 . . . . . . . . . . 5683 1 41 . 1 1 5 5 ALA H H 1 8.417 0.02 . . . . . . . . . . 5683 1 42 . 1 1 5 5 ALA CA C 13 52.217 0.2 . . . . . . . . . . 5683 1 43 . 1 1 5 5 ALA HA H 1 4.269 0.02 . . . . . . . . . . 5683 1 44 . 1 1 5 5 ALA HB1 H 1 1.365 0.02 . . . . . . . . . . 5683 1 45 . 1 1 5 5 ALA HB2 H 1 1.365 0.02 . . . . . . . . . . 5683 1 46 . 1 1 5 5 ALA HB3 H 1 1.365 0.02 . . . . . . . . . . 5683 1 47 . 1 1 5 5 ALA CB C 13 18.942 0.2 . . . . . . . . . . 5683 1 48 . 1 1 5 5 ALA C C 13 178.251 0.2 . . . . . . . . . . 5683 1 49 . 1 1 6 6 GLN N N 15 120.110 0.2 . . . . . . . . . . 5683 1 50 . 1 1 6 6 GLN H H 1 8.277 0.02 . . . . . . . . . . 5683 1 51 . 1 1 6 6 GLN CA C 13 55.341 0.2 . . . . . . . . . . 5683 1 52 . 1 1 6 6 GLN HA H 1 4.193 0.02 . . . . . . . . . . 5683 1 53 . 1 1 6 6 GLN CB C 13 29.367 0.2 . . . . . . . . . . 5683 1 54 . 1 1 6 6 GLN HB2 H 1 1.859 0.02 . . . . . . . . . . 5683 1 55 . 1 1 6 6 GLN CG C 13 33.606 0.2 . . . . . . . . . . 5683 1 56 . 1 1 6 6 GLN HG2 H 1 2.181 0.02 . . . . . . . . . . 5683 1 57 . 1 1 6 6 GLN HE21 H 1 7.246 0.02 . . . . . . . . . . 5683 1 58 . 1 1 6 6 GLN HE22 H 1 7.509 0.02 . . . . . . . . . . 5683 1 59 . 1 1 6 6 GLN C C 13 174.953 0.2 . . . . . . . . . . 5683 1 60 . 1 1 7 7 GLN N N 15 122.044 0.2 . . . . . . . . . . 5683 1 61 . 1 1 7 7 GLN H H 1 8.236 0.02 . . . . . . . . . . 5683 1 62 . 1 1 7 7 GLN CA C 13 55.367 0.2 . . . . . . . . . . 5683 1 63 . 1 1 7 7 GLN HA H 1 4.215 0.02 . . . . . . . . . . 5683 1 64 . 1 1 7 7 GLN CB C 13 29.668 0.2 . . . . . . . . . . 5683 1 65 . 1 1 7 7 GLN HB2 H 1 1.870 0.02 . . . . . . . . . . 5683 1 66 . 1 1 7 7 GLN CG C 13 33.531 0.2 . . . . . . . . . . 5683 1 67 . 1 1 7 7 GLN HG2 H 1 2.062 0.02 . . . . . . . . . . 5683 1 68 . 1 1 7 7 GLN HG3 H 1 2.192 0.02 . . . . . . . . . . 5683 1 69 . 1 1 7 7 GLN HE22 H 1 7.470 0.02 . . . . . . . . . . 5683 1 70 . 1 1 8 8 PHE N N 15 121.626 0.2 . . . . . . . . . . 5683 1 71 . 1 1 8 8 PHE H H 1 8.406 0.02 . . . . . . . . . . 5683 1 72 . 1 1 8 8 PHE CA C 13 56.894 0.2 . . . . . . . . . . 5683 1 73 . 1 1 8 8 PHE HA H 1 4.981 0.02 . . . . . . . . . . 5683 1 74 . 1 1 8 8 PHE CB C 13 40.494 0.2 . . . . . . . . . . 5683 1 75 . 1 1 8 8 PHE HB2 H 1 2.980 0.02 . . . . . . . . . . 5683 1 76 . 1 1 8 8 PHE HD1 H 1 7.039 0.02 . . . . . . . . . . 5683 1 77 . 1 1 8 8 PHE HE1 H 1 7.010 0.02 . . . . . . . . . . 5683 1 78 . 1 1 8 8 PHE CD1 C 13 131.591 0.2 . . . . . . . . . . 5683 1 79 . 1 1 8 8 PHE HZ H 1 6.781 0.02 . . . . . . . . . . 5683 1 80 . 1 1 8 8 PHE C C 13 178.284 0.2 . . . . . . . . . . 5683 1 81 . 1 1 9 9 ILE N N 15 123.023 0.2 . . . . . . . . . . 5683 1 82 . 1 1 9 9 ILE H H 1 8.719 0.02 . . . . . . . . . . 5683 1 83 . 1 1 9 9 ILE CA C 13 59.266 0.2 . . . . . . . . . . 5683 1 84 . 1 1 9 9 ILE HA H 1 4.573 0.02 . . . . . . . . . . 5683 1 85 . 1 1 9 9 ILE CB C 13 41.627 0.2 . . . . . . . . . . 5683 1 86 . 1 1 9 9 ILE HB H 1 1.653 0.02 . . . . . . . . . . 5683 1 87 . 1 1 9 9 ILE HG21 H 1 0.839 0.02 . . . . . . . . . . 5683 1 88 . 1 1 9 9 ILE HG22 H 1 0.839 0.02 . . . . . . . . . . 5683 1 89 . 1 1 9 9 ILE HG23 H 1 0.839 0.02 . . . . . . . . . . 5683 1 90 . 1 1 9 9 ILE CG2 C 13 17.166 0.2 . . . . . . . . . . 5683 1 91 . 1 1 9 9 ILE CG1 C 13 27.355 0.2 . . . . . . . . . . 5683 1 92 . 1 1 9 9 ILE HG12 H 1 1.176 0.02 . . . . . . . . . . 5683 1 93 . 1 1 9 9 ILE HG13 H 1 1.414 0.02 . . . . . . . . . . 5683 1 94 . 1 1 9 9 ILE HD11 H 1 0.874 0.02 . . . . . . . . . . 5683 1 95 . 1 1 9 9 ILE HD12 H 1 0.874 0.02 . . . . . . . . . . 5683 1 96 . 1 1 9 9 ILE HD13 H 1 0.874 0.02 . . . . . . . . . . 5683 1 97 . 1 1 9 9 ILE CD1 C 13 12.848 0.2 . . . . . . . . . . 5683 1 98 . 1 1 9 9 ILE C C 13 175.483 0.2 . . . . . . . . . . 5683 1 99 . 1 1 10 10 PHE N N 15 126.310 0.2 . . . . . . . . . . 5683 1 100 . 1 1 10 10 PHE H H 1 7.437 0.02 . . . . . . . . . . 5683 1 101 . 1 1 10 10 PHE CA C 13 58.721 0.2 . . . . . . . . . . 5683 1 102 . 1 1 10 10 PHE HA H 1 4.370 0.02 . . . . . . . . . . 5683 1 103 . 1 1 10 10 PHE CB C 13 40.702 0.2 . . . . . . . . . . 5683 1 104 . 1 1 10 10 PHE HB2 H 1 1.358 0.02 . . . . . . . . . . 5683 1 105 . 1 1 10 10 PHE HB3 H 1 1.991 0.02 . . . . . . . . . . 5683 1 106 . 1 1 10 10 PHE HD1 H 1 6.885 0.02 . . . . . . . . . . 5683 1 107 . 1 1 10 10 PHE HE1 H 1 6.740 0.02 . . . . . . . . . . 5683 1 108 . 1 1 10 10 PHE CD1 C 13 131.466 0.2 . . . . . . . . . . 5683 1 109 . 1 1 10 10 PHE CE1 C 13 129.597 0.2 . . . . . . . . . . 5683 1 110 . 1 1 10 10 PHE C C 13 171.663 0.2 . . . . . . . . . . 5683 1 111 . 1 1 11 11 LYS N N 15 128.450 0.2 . . . . . . . . . . 5683 1 112 . 1 1 11 11 LYS H H 1 7.855 0.02 . . . . . . . . . . 5683 1 113 . 1 1 11 11 LYS CA C 13 55.319 0.2 . . . . . . . . . . 5683 1 114 . 1 1 11 11 LYS HA H 1 4.492 0.02 . . . . . . . . . . 5683 1 115 . 1 1 11 11 LYS CB C 13 34.526 0.2 . . . . . . . . . . 5683 1 116 . 1 1 11 11 LYS HB2 H 1 1.709 0.02 . . . . . . . . . . 5683 1 117 . 1 1 11 11 LYS HB3 H 1 1.394 0.02 . . . . . . . . . . 5683 1 118 . 1 1 11 11 LYS CG C 13 24.833 0.2 . . . . . . . . . . 5683 1 119 . 1 1 11 11 LYS HG2 H 1 1.115 0.02 . . . . . . . . . . 5683 1 120 . 1 1 11 11 LYS HG3 H 1 1.296 0.02 . . . . . . . . . . 5683 1 121 . 1 1 11 11 LYS CD C 13 28.886 0.2 . . . . . . . . . . 5683 1 122 . 1 1 11 11 LYS HD2 H 1 1.527 0.02 . . . . . . . . . . 5683 1 123 . 1 1 11 11 LYS CE C 13 41.824 0.2 . . . . . . . . . . 5683 1 124 . 1 1 11 11 LYS HE2 H 1 2.769 0.02 . . . . . . . . . . 5683 1 125 . 1 1 11 11 LYS C C 13 172.162 0.2 . . . . . . . . . . 5683 1 126 . 1 1 12 12 VAL N N 15 120.337 0.2 . . . . . . . . . . 5683 1 127 . 1 1 12 12 VAL H H 1 7.105 0.02 . . . . . . . . . . 5683 1 128 . 1 1 12 12 VAL CA C 13 60.141 0.2 . . . . . . . . . . 5683 1 129 . 1 1 12 12 VAL HA H 1 4.571 0.02 . . . . . . . . . . 5683 1 130 . 1 1 12 12 VAL CB C 13 33.545 0.2 . . . . . . . . . . 5683 1 131 . 1 1 12 12 VAL HB H 1 0.742 0.02 . . . . . . . . . . 5683 1 132 . 1 1 12 12 VAL HG11 H 1 0.599 0.02 . . . . . . . . . . 5683 1 133 . 1 1 12 12 VAL HG12 H 1 0.599 0.02 . . . . . . . . . . 5683 1 134 . 1 1 12 12 VAL HG13 H 1 0.599 0.02 . . . . . . . . . . 5683 1 135 . 1 1 12 12 VAL HG21 H 1 0.782 0.02 . . . . . . . . . . 5683 1 136 . 1 1 12 12 VAL HG22 H 1 0.782 0.02 . . . . . . . . . . 5683 1 137 . 1 1 12 12 VAL HG23 H 1 0.782 0.02 . . . . . . . . . . 5683 1 138 . 1 1 12 12 VAL CG1 C 13 22.231 0.2 . . . . . . . . . . 5683 1 139 . 1 1 12 12 VAL CG2 C 13 23.486 0.2 . . . . . . . . . . 5683 1 140 . 1 1 12 12 VAL C C 13 172.356 0.2 . . . . . . . . . . 5683 1 141 . 1 1 13 13 THR N N 15 118.311 0.2 . . . . . . . . . . 5683 1 142 . 1 1 13 13 THR H H 1 8.592 0.02 . . . . . . . . . . 5683 1 143 . 1 1 13 13 THR CA C 13 61.238 0.2 . . . . . . . . . . 5683 1 144 . 1 1 13 13 THR HA H 1 4.287 0.02 . . . . . . . . . . 5683 1 145 . 1 1 13 13 THR CB C 13 70.193 0.2 . . . . . . . . . . 5683 1 146 . 1 1 13 13 THR HB H 1 4.746 0.02 . . . . . . . . . . 5683 1 147 . 1 1 13 13 THR HG21 H 1 1.176 0.02 . . . . . . . . . . 5683 1 148 . 1 1 13 13 THR HG22 H 1 1.176 0.02 . . . . . . . . . . 5683 1 149 . 1 1 13 13 THR HG23 H 1 1.176 0.02 . . . . . . . . . . 5683 1 150 . 1 1 13 13 THR HG1 H 1 5.875 0.02 . . . . . . . . . . 5683 1 151 . 1 1 13 13 THR CG2 C 13 20.814 0.2 . . . . . . . . . . 5683 1 152 . 1 1 13 13 THR C C 13 174.410 0.2 . . . . . . . . . . 5683 1 153 . 1 1 14 14 ASP N N 15 121.849 0.2 . . . . . . . . . . 5683 1 154 . 1 1 14 14 ASP H H 1 8.844 0.02 . . . . . . . . . . 5683 1 155 . 1 1 14 14 ASP CA C 13 57.449 0.2 . . . . . . . . . . 5683 1 156 . 1 1 14 14 ASP HA H 1 4.331 0.02 . . . . . . . . . . 5683 1 157 . 1 1 14 14 ASP CB C 13 39.395 0.2 . . . . . . . . . . 5683 1 158 . 1 1 14 14 ASP HB2 H 1 2.660 0.02 . . . . . . . . . . 5683 1 159 . 1 1 14 14 ASP HB3 H 1 2.804 0.02 . . . . . . . . . . 5683 1 160 . 1 1 14 14 ASP C C 13 172.886 0.2 . . . . . . . . . . 5683 1 161 . 1 1 15 15 LYS N N 15 120.239 0.2 . . . . . . . . . . 5683 1 162 . 1 1 15 15 LYS H H 1 8.613 0.02 . . . . . . . . . . 5683 1 163 . 1 1 15 15 LYS CA C 13 58.097 0.2 . . . . . . . . . . 5683 1 164 . 1 1 15 15 LYS HA H 1 4.177 0.02 . . . . . . . . . . 5683 1 165 . 1 1 15 15 LYS CB C 13 32.351 0.2 . . . . . . . . . . 5683 1 166 . 1 1 15 15 LYS HB2 H 1 1.920 0.02 . . . . . . . . . . 5683 1 167 . 1 1 15 15 LYS HB3 H 1 2.023 0.02 . . . . . . . . . . 5683 1 168 . 1 1 15 15 LYS CG C 13 24.883 0.2 . . . . . . . . . . 5683 1 169 . 1 1 15 15 LYS HG2 H 1 1.551 0.02 . . . . . . . . . . 5683 1 170 . 1 1 15 15 LYS HG3 H 1 1.663 0.02 . . . . . . . . . . 5683 1 171 . 1 1 15 15 LYS CD C 13 28.323 0.2 . . . . . . . . . . 5683 1 172 . 1 1 15 15 LYS HD2 H 1 1.843 0.02 . . . . . . . . . . 5683 1 173 . 1 1 15 15 LYS HD3 H 1 1.813 0.02 . . . . . . . . . . 5683 1 174 . 1 1 15 15 LYS CE C 13 41.880 0.2 . . . . . . . . . . 5683 1 175 . 1 1 15 15 LYS HE2 H 1 2.912 0.02 . . . . . . . . . . 5683 1 176 . 1 1 15 15 LYS HE3 H 1 3.017 0.02 . . . . . . . . . . 5683 1 177 . 1 1 16 16 ALA N N 15 121.876 0.2 . . . . . . . . . . 5683 1 178 . 1 1 16 16 ALA H H 1 7.835 0.02 . . . . . . . . . . 5683 1 179 . 1 1 16 16 ALA CA C 13 55.344 0.2 . . . . . . . . . . 5683 1 180 . 1 1 16 16 ALA HA H 1 4.098 0.02 . . . . . . . . . . 5683 1 181 . 1 1 16 16 ALA HB1 H 1 1.445 0.02 . . . . . . . . . . 5683 1 182 . 1 1 16 16 ALA HB2 H 1 1.445 0.02 . . . . . . . . . . 5683 1 183 . 1 1 16 16 ALA HB3 H 1 1.445 0.02 . . . . . . . . . . 5683 1 184 . 1 1 16 16 ALA CB C 13 17.819 0.2 . . . . . . . . . . 5683 1 185 . 1 1 16 16 ALA C C 13 171.842 0.2 . . . . . . . . . . 5683 1 186 . 1 1 17 17 VAL N N 15 119.983 0.2 . . . . . . . . . . 5683 1 187 . 1 1 17 17 VAL H H 1 8.566 0.02 . . . . . . . . . . 5683 1 188 . 1 1 17 17 VAL CA C 13 67.853 0.2 . . . . . . . . . . 5683 1 189 . 1 1 17 17 VAL HA H 1 3.318 0.02 . . . . . . . . . . 5683 1 190 . 1 1 17 17 VAL CB C 13 31.582 0.2 . . . . . . . . . . 5683 1 191 . 1 1 17 17 VAL HB H 1 2.277 0.02 . . . . . . . . . . 5683 1 192 . 1 1 17 17 VAL HG11 H 1 0.905 0.02 . . . . . . . . . . 5683 1 193 . 1 1 17 17 VAL HG12 H 1 0.905 0.02 . . . . . . . . . . 5683 1 194 . 1 1 17 17 VAL HG13 H 1 0.905 0.02 . . . . . . . . . . 5683 1 195 . 1 1 17 17 VAL HG21 H 1 1.022 0.02 . . . . . . . . . . 5683 1 196 . 1 1 17 17 VAL HG22 H 1 1.022 0.02 . . . . . . . . . . 5683 1 197 . 1 1 17 17 VAL HG23 H 1 1.022 0.02 . . . . . . . . . . 5683 1 198 . 1 1 17 17 VAL CG1 C 13 23.931 0.2 . . . . . . . . . . 5683 1 199 . 1 1 17 17 VAL CG2 C 13 21.867 0.2 . . . . . . . . . . 5683 1 200 . 1 1 17 17 VAL C C 13 174.661 0.2 . . . . . . . . . . 5683 1 201 . 1 1 18 18 GLU N N 15 118.447 0.2 . . . . . . . . . . 5683 1 202 . 1 1 18 18 GLU H H 1 8.007 0.02 . . . . . . . . . . 5683 1 203 . 1 1 18 18 GLU CA C 13 59.190 0.2 . . . . . . . . . . 5683 1 204 . 1 1 18 18 GLU HA H 1 3.907 0.02 . . . . . . . . . . 5683 1 205 . 1 1 18 18 GLU CB C 13 29.477 0.2 . . . . . . . . . . 5683 1 206 . 1 1 18 18 GLU HB2 H 1 2.156 0.02 . . . . . . . . . . 5683 1 207 . 1 1 18 18 GLU CG C 13 35.831 0.2 . . . . . . . . . . 5683 1 208 . 1 1 18 18 GLU HG2 H 1 2.366 0.02 . . . . . . . . . . 5683 1 209 . 1 1 18 18 GLU C C 13 174.292 0.2 . . . . . . . . . . 5683 1 210 . 1 1 19 19 GLU N N 15 119.850 0.2 . . . . . . . . . . 5683 1 211 . 1 1 19 19 GLU H H 1 7.826 0.02 . . . . . . . . . . 5683 1 212 . 1 1 19 19 GLU CA C 13 58.261 0.2 . . . . . . . . . . 5683 1 213 . 1 1 19 19 GLU HA H 1 4.029 0.02 . . . . . . . . . . 5683 1 214 . 1 1 19 19 GLU CB C 13 28.520 0.2 . . . . . . . . . . 5683 1 215 . 1 1 19 19 GLU HB2 H 1 1.300 0.02 . . . . . . . . . . 5683 1 216 . 1 1 19 19 GLU HB3 H 1 1.478 0.02 . . . . . . . . . . 5683 1 217 . 1 1 19 19 GLU CG C 13 33.674 0.2 . . . . . . . . . . 5683 1 218 . 1 1 19 19 GLU HG2 H 1 0.983 0.02 . . . . . . . . . . 5683 1 219 . 1 1 19 19 GLU HG3 H 1 1.236 0.02 . . . . . . . . . . 5683 1 220 . 1 1 19 19 GLU C C 13 175.043 0.2 . . . . . . . . . . 5683 1 221 . 1 1 20 20 ILE N N 15 122.436 0.2 . . . . . . . . . . 5683 1 222 . 1 1 20 20 ILE H H 1 8.927 0.02 . . . . . . . . . . 5683 1 223 . 1 1 20 20 ILE CA C 13 65.849 0.2 . . . . . . . . . . 5683 1 224 . 1 1 20 20 ILE HA H 1 3.611 0.02 . . . . . . . . . . 5683 1 225 . 1 1 20 20 ILE CB C 13 37.654 0.2 . . . . . . . . . . 5683 1 226 . 1 1 20 20 ILE HB H 1 1.990 0.02 . . . . . . . . . . 5683 1 227 . 1 1 20 20 ILE HG21 H 1 0.940 0.02 . . . . . . . . . . 5683 1 228 . 1 1 20 20 ILE HG22 H 1 0.940 0.02 . . . . . . . . . . 5683 1 229 . 1 1 20 20 ILE HG23 H 1 0.940 0.02 . . . . . . . . . . 5683 1 230 . 1 1 20 20 ILE CG2 C 13 18.487 0.2 . . . . . . . . . . 5683 1 231 . 1 1 20 20 ILE CG1 C 13 27.352 0.2 . . . . . . . . . . 5683 1 232 . 1 1 20 20 ILE HG12 H 1 1.201 0.02 . . . . . . . . . . 5683 1 233 . 1 1 20 20 ILE HG13 H 1 1.438 0.02 . . . . . . . . . . 5683 1 234 . 1 1 20 20 ILE HD11 H 1 0.549 0.02 . . . . . . . . . . 5683 1 235 . 1 1 20 20 ILE HD12 H 1 0.549 0.02 . . . . . . . . . . 5683 1 236 . 1 1 20 20 ILE HD13 H 1 0.549 0.02 . . . . . . . . . . 5683 1 237 . 1 1 20 20 ILE CD1 C 13 13.771 0.2 . . . . . . . . . . 5683 1 238 . 1 1 20 20 ILE C C 13 174.671 0.2 . . . . . . . . . . 5683 1 239 . 1 1 21 21 LYS N N 15 118.634 0.2 . . . . . . . . . . 5683 1 240 . 1 1 21 21 LYS H H 1 8.371 0.02 . . . . . . . . . . 5683 1 241 . 1 1 21 21 LYS CA C 13 60.523 0.2 . . . . . . . . . . 5683 1 242 . 1 1 21 21 LYS HA H 1 3.836 0.02 . . . . . . . . . . 5683 1 243 . 1 1 21 21 LYS CB C 13 32.093 0.2 . . . . . . . . . . 5683 1 244 . 1 1 21 21 LYS HB2 H 1 1.892 0.02 . . . . . . . . . . 5683 1 245 . 1 1 21 21 LYS CG C 13 26.862 0.2 . . . . . . . . . . 5683 1 246 . 1 1 21 21 LYS HG2 H 1 1.277 0.02 . . . . . . . . . . 5683 1 247 . 1 1 21 21 LYS HG3 H 1 1.737 0.02 . . . . . . . . . . 5683 1 248 . 1 1 21 21 LYS CD C 13 29.682 0.2 . . . . . . . . . . 5683 1 249 . 1 1 21 21 LYS HD2 H 1 1.753 0.02 . . . . . . . . . . 5683 1 250 . 1 1 21 21 LYS CE C 13 42.127 0.2 . . . . . . . . . . 5683 1 251 . 1 1 21 21 LYS HE2 H 1 2.949 0.02 . . . . . . . . . . 5683 1 252 . 1 1 21 21 LYS C C 13 175.575 0.2 . . . . . . . . . . 5683 1 253 . 1 1 22 22 LYS N N 15 121.445 0.2 . . . . . . . . . . 5683 1 254 . 1 1 22 22 LYS H H 1 7.830 0.02 . . . . . . . . . . 5683 1 255 . 1 1 22 22 LYS CA C 13 59.864 0.2 . . . . . . . . . . 5683 1 256 . 1 1 22 22 LYS HA H 1 4.051 0.02 . . . . . . . . . . 5683 1 257 . 1 1 22 22 LYS CB C 13 32.239 0.2 . . . . . . . . . . 5683 1 258 . 1 1 22 22 LYS HB2 H 1 1.930 0.02 . . . . . . . . . . 5683 1 259 . 1 1 22 22 LYS CG C 13 24.741 0.2 . . . . . . . . . . 5683 1 260 . 1 1 22 22 LYS HG2 H 1 1.320 0.02 . . . . . . . . . . 5683 1 261 . 1 1 22 22 LYS HG3 H 1 1.568 0.02 . . . . . . . . . . 5683 1 262 . 1 1 22 22 LYS CD C 13 29.290 0.2 . . . . . . . . . . 5683 1 263 . 1 1 22 22 LYS HD2 H 1 1.677 0.02 . . . . . . . . . . 5683 1 264 . 1 1 22 22 LYS CE C 13 41.740 0.2 . . . . . . . . . . 5683 1 265 . 1 1 22 22 LYS HE2 H 1 2.874 0.02 . . . . . . . . . . 5683 1 266 . 1 1 22 22 LYS C C 13 175.471 0.2 . . . . . . . . . . 5683 1 267 . 1 1 23 23 VAL N N 15 120.889 0.2 . . . . . . . . . . 5683 1 268 . 1 1 23 23 VAL H H 1 8.183 0.02 . . . . . . . . . . 5683 1 269 . 1 1 23 23 VAL CA C 13 65.741 0.2 . . . . . . . . . . 5683 1 270 . 1 1 23 23 VAL HA H 1 3.813 0.02 . . . . . . . . . . 5683 1 271 . 1 1 23 23 VAL CB C 13 31.719 0.2 . . . . . . . . . . 5683 1 272 . 1 1 23 23 VAL HB H 1 2.274 0.02 . . . . . . . . . . 5683 1 273 . 1 1 23 23 VAL HG11 H 1 1.105 0.02 . . . . . . . . . . 5683 1 274 . 1 1 23 23 VAL HG12 H 1 1.105 0.02 . . . . . . . . . . 5683 1 275 . 1 1 23 23 VAL HG13 H 1 1.105 0.02 . . . . . . . . . . 5683 1 276 . 1 1 23 23 VAL HG21 H 1 1.197 0.02 . . . . . . . . . . 5683 1 277 . 1 1 23 23 VAL HG22 H 1 1.197 0.02 . . . . . . . . . . 5683 1 278 . 1 1 23 23 VAL HG23 H 1 1.197 0.02 . . . . . . . . . . 5683 1 279 . 1 1 23 23 VAL CG1 C 13 22.290 0.2 . . . . . . . . . . 5683 1 280 . 1 1 23 23 VAL CG2 C 13 22.512 0.2 . . . . . . . . . . 5683 1 281 . 1 1 23 23 VAL C C 13 174.890 0.2 . . . . . . . . . . 5683 1 282 . 1 1 24 24 ALA N N 15 124.581 0.2 . . . . . . . . . . 5683 1 283 . 1 1 24 24 ALA H H 1 8.859 0.02 . . . . . . . . . . 5683 1 284 . 1 1 24 24 ALA CA C 13 55.557 0.2 . . . . . . . . . . 5683 1 285 . 1 1 24 24 ALA HA H 1 3.565 0.02 . . . . . . . . . . 5683 1 286 . 1 1 24 24 ALA HB1 H 1 1.396 0.02 . . . . . . . . . . 5683 1 287 . 1 1 24 24 ALA HB2 H 1 1.396 0.02 . . . . . . . . . . 5683 1 288 . 1 1 24 24 ALA HB3 H 1 1.396 0.02 . . . . . . . . . . 5683 1 289 . 1 1 24 24 ALA CB C 13 17.223 0.2 . . . . . . . . . . 5683 1 290 . 1 1 24 24 ALA C C 13 176.323 0.2 . . . . . . . . . . 5683 1 291 . 1 1 25 25 GLN N N 15 119.401 0.2 . . . . . . . . . . 5683 1 292 . 1 1 25 25 GLN H H 1 8.337 0.02 . . . . . . . . . . 5683 1 293 . 1 1 25 25 GLN CA C 13 58.621 0.2 . . . . . . . . . . 5683 1 294 . 1 1 25 25 GLN HA H 1 4.035 0.02 . . . . . . . . . . 5683 1 295 . 1 1 25 25 GLN CB C 13 28.020 0.2 . . . . . . . . . . 5683 1 296 . 1 1 25 25 GLN HB2 H 1 2.240 0.02 . . . . . . . . . . 5683 1 297 . 1 1 25 25 GLN CG C 13 33.702 0.2 . . . . . . . . . . 5683 1 298 . 1 1 25 25 GLN HG2 H 1 2.521 0.02 . . . . . . . . . . 5683 1 299 . 1 1 25 25 GLN HG3 H 1 2.406 0.02 . . . . . . . . . . 5683 1 300 . 1 1 25 25 GLN HE21 H 1 7.51 0.02 . . . . . . . . . . 5683 1 301 . 1 1 25 25 GLN HE22 H 1 6.81 0.02 . . . . . . . . . . 5683 1 302 . 1 1 25 25 GLN C C 13 172.962 0.2 . . . . . . . . . . 5683 1 303 . 1 1 25 25 GLN NE2 N 15 112.07 0.2 . . . . . . . . . . 5683 1 304 . 1 1 26 26 GLU N N 15 120.979 0.2 . . . . . . . . . . 5683 1 305 . 1 1 26 26 GLU H H 1 8.159 0.02 . . . . . . . . . . 5683 1 306 . 1 1 26 26 GLU CA C 13 58.386 0.2 . . . . . . . . . . 5683 1 307 . 1 1 26 26 GLU HA H 1 4.046 0.02 . . . . . . . . . . 5683 1 308 . 1 1 26 26 GLU CB C 13 29.249 0.2 . . . . . . . . . . 5683 1 309 . 1 1 26 26 GLU HB2 H 1 2.091 0.02 . . . . . . . . . . 5683 1 310 . 1 1 26 26 GLU HB3 H 1 2.232 0.02 . . . . . . . . . . 5683 1 311 . 1 1 26 26 GLU CG C 13 36.163 0.2 . . . . . . . . . . 5683 1 312 . 1 1 26 26 GLU HG2 H 1 2.333 0.02 . . . . . . . . . . 5683 1 313 . 1 1 26 26 GLU HG3 H 1 2.497 0.02 . . . . . . . . . . 5683 1 314 . 1 1 26 26 GLU C C 13 173.004 0.2 . . . . . . . . . . 5683 1 315 . 1 1 27 27 ASN N N 15 115.042 0.2 . . . . . . . . . . 5683 1 316 . 1 1 27 27 ASN H H 1 7.441 0.02 . . . . . . . . . . 5683 1 317 . 1 1 27 27 ASN CA C 13 52.940 0.2 . . . . . . . . . . 5683 1 318 . 1 1 27 27 ASN HA H 1 4.722 0.02 . . . . . . . . . . 5683 1 319 . 1 1 27 27 ASN CB C 13 40.150 0.2 . . . . . . . . . . 5683 1 320 . 1 1 27 27 ASN HB2 H 1 2.295 0.02 . . . . . . . . . . 5683 1 321 . 1 1 27 27 ASN HB3 H 1 2.842 0.02 . . . . . . . . . . 5683 1 322 . 1 1 27 27 ASN C C 13 172.659 0.2 . . . . . . . . . . 5683 1 323 . 1 1 28 28 ASN N N 15 116.438 0.2 . . . . . . . . . . 5683 1 324 . 1 1 28 28 ASN H H 1 7.919 0.02 . . . . . . . . . . 5683 1 325 . 1 1 28 28 ASN CA C 13 54.393 0.2 . . . . . . . . . . 5683 1 326 . 1 1 28 28 ASN HA H 1 4.295 0.02 . . . . . . . . . . 5683 1 327 . 1 1 28 28 ASN CB C 13 36.767 0.2 . . . . . . . . . . 5683 1 328 . 1 1 28 28 ASN HB2 H 1 2.785 0.02 . . . . . . . . . . 5683 1 329 . 1 1 28 28 ASN HB3 H 1 3.026 0.02 . . . . . . . . . . 5683 1 330 . 1 1 28 28 ASN HD21 H 1 7.555 0.02 . . . . . . . . . . 5683 1 331 . 1 1 28 28 ASN HD22 H 1 6.820 0.02 . . . . . . . . . . 5683 1 332 . 1 1 28 28 ASN C C 13 178.386 0.2 . . . . . . . . . . 5683 1 333 . 1 1 29 29 ILE N N 15 120.101 0.2 . . . . . . . . . . 5683 1 334 . 1 1 29 29 ILE H H 1 8.184 0.02 . . . . . . . . . . 5683 1 335 . 1 1 29 29 ILE CA C 13 60.371 0.2 . . . . . . . . . . 5683 1 336 . 1 1 29 29 ILE HA H 1 3.924 0.02 . . . . . . . . . . 5683 1 337 . 1 1 29 29 ILE CB C 13 38.056 0.2 . . . . . . . . . . 5683 1 338 . 1 1 29 29 ILE HB H 1 1.229 0.02 . . . . . . . . . . 5683 1 339 . 1 1 29 29 ILE HG21 H 1 0.424 0.02 . . . . . . . . . . 5683 1 340 . 1 1 29 29 ILE HG22 H 1 0.424 0.02 . . . . . . . . . . 5683 1 341 . 1 1 29 29 ILE HG23 H 1 0.424 0.02 . . . . . . . . . . 5683 1 342 . 1 1 29 29 ILE CG2 C 13 16.899 0.2 . . . . . . . . . . 5683 1 343 . 1 1 29 29 ILE CG1 C 13 26.138 0.2 . . . . . . . . . . 5683 1 344 . 1 1 29 29 ILE HG12 H 1 0.634 0.02 . . . . . . . . . . 5683 1 345 . 1 1 29 29 ILE HG13 H 1 1.107 0.02 . . . . . . . . . . 5683 1 346 . 1 1 29 29 ILE HD11 H 1 0.120 0.02 . . . . . . . . . . 5683 1 347 . 1 1 29 29 ILE HD12 H 1 0.120 0.02 . . . . . . . . . . 5683 1 348 . 1 1 29 29 ILE HD13 H 1 0.120 0.02 . . . . . . . . . . 5683 1 349 . 1 1 29 29 ILE CD1 C 13 12.765 0.2 . . . . . . . . . . 5683 1 350 . 1 1 29 29 ILE C C 13 173.552 0.2 . . . . . . . . . . 5683 1 351 . 1 1 30 30 GLU N N 15 127.771 0.2 . . . . . . . . . . 5683 1 352 . 1 1 30 30 GLU H H 1 8.364 0.02 . . . . . . . . . . 5683 1 353 . 1 1 30 30 GLU CA C 13 56.746 0.2 . . . . . . . . . . 5683 1 354 . 1 1 30 30 GLU HA H 1 4.083 0.02 . . . . . . . . . . 5683 1 355 . 1 1 30 30 GLU CB C 13 30.535 0.2 . . . . . . . . . . 5683 1 356 . 1 1 30 30 GLU HB2 H 1 1.880 0.02 . . . . . . . . . . 5683 1 357 . 1 1 30 30 GLU HB3 H 1 1.914 0.02 . . . . . . . . . . 5683 1 358 . 1 1 30 30 GLU CG C 13 35.962 0.2 . . . . . . . . . . 5683 1 359 . 1 1 30 30 GLU HG2 H 1 2.161 0.02 . . . . . . . . . . 5683 1 360 . 1 1 30 30 GLU HG3 H 1 2.210 0.02 . . . . . . . . . . 5683 1 361 . 1 1 30 30 GLU C C 13 173.492 0.2 . . . . . . . . . . 5683 1 362 . 1 1 31 31 ASN N N 15 117.212 0.2 . . . . . . . . . . 5683 1 363 . 1 1 31 31 ASN H H 1 8.670 0.02 . . . . . . . . . . 5683 1 364 . 1 1 31 31 ASN CA C 13 51.528 0.2 . . . . . . . . . . 5683 1 365 . 1 1 31 31 ASN HA H 1 4.853 0.02 . . . . . . . . . . 5683 1 366 . 1 1 31 31 ASN CB C 13 38.407 0.2 . . . . . . . . . . 5683 1 367 . 1 1 31 31 ASN HB2 H 1 2.737 0.02 . . . . . . . . . . 5683 1 368 . 1 1 31 31 ASN HB3 H 1 2.775 0.02 . . . . . . . . . . 5683 1 369 . 1 1 31 31 ASN HD21 H 1 7.70 0.02 . . . . . . . . . . 5683 1 370 . 1 1 31 31 ASN HD22 H 1 6.92 0.02 . . . . . . . . . . 5683 1 371 . 1 1 31 31 ASN ND2 N 15 115.0 0.2 . . . . . . . . . . 5683 1 372 . 1 1 32 32 PRO CD C 13 50.190 0.2 . . . . . . . . . . 5683 1 373 . 1 1 32 32 PRO CA C 13 63.378 0.2 . . . . . . . . . . 5683 1 374 . 1 1 32 32 PRO HA H 1 4.029 0.02 . . . . . . . . . . 5683 1 375 . 1 1 32 32 PRO CB C 13 32.451 0.2 . . . . . . . . . . 5683 1 376 . 1 1 32 32 PRO HB2 H 1 1.899 0.02 . . . . . . . . . . 5683 1 377 . 1 1 32 32 PRO HB3 H 1 1.815 0.02 . . . . . . . . . . 5683 1 378 . 1 1 32 32 PRO CG C 13 27.545 0.2 . . . . . . . . . . 5683 1 379 . 1 1 32 32 PRO HG2 H 1 1.735 0.02 . . . . . . . . . . 5683 1 380 . 1 1 32 32 PRO HG3 H 1 2.240 0.02 . . . . . . . . . . 5683 1 381 . 1 1 32 32 PRO HD2 H 1 3.809 0.02 . . . . . . . . . . 5683 1 382 . 1 1 32 32 PRO HD3 H 1 3.543 0.02 . . . . . . . . . . 5683 1 383 . 1 1 32 32 PRO C C 13 176.137 0.2 . . . . . . . . . . 5683 1 384 . 1 1 33 33 ILE N N 15 126.883 0.2 . . . . . . . . . . 5683 1 385 . 1 1 33 33 ILE H H 1 8.676 0.02 . . . . . . . . . . 5683 1 386 . 1 1 33 33 ILE CA C 13 60.692 0.2 . . . . . . . . . . 5683 1 387 . 1 1 33 33 ILE HA H 1 4.724 0.02 . . . . . . . . . . 5683 1 388 . 1 1 33 33 ILE CB C 13 38.877 0.2 . . . . . . . . . . 5683 1 389 . 1 1 33 33 ILE HB H 1 2.148 0.02 . . . . . . . . . . 5683 1 390 . 1 1 33 33 ILE HG21 H 1 0.647 0.02 . . . . . . . . . . 5683 1 391 . 1 1 33 33 ILE HG22 H 1 0.647 0.02 . . . . . . . . . . 5683 1 392 . 1 1 33 33 ILE HG23 H 1 0.647 0.02 . . . . . . . . . . 5683 1 393 . 1 1 33 33 ILE CG2 C 13 18.334 0.2 . . . . . . . . . . 5683 1 394 . 1 1 33 33 ILE CG1 C 13 26.938 0.2 . . . . . . . . . . 5683 1 395 . 1 1 33 33 ILE HG12 H 1 1.708 0.02 . . . . . . . . . . 5683 1 396 . 1 1 33 33 ILE HG13 H 1 1.735 0.02 . . . . . . . . . . 5683 1 397 . 1 1 33 33 ILE HD11 H 1 0.749 0.02 . . . . . . . . . . 5683 1 398 . 1 1 33 33 ILE HD12 H 1 0.749 0.02 . . . . . . . . . . 5683 1 399 . 1 1 33 33 ILE HD13 H 1 0.749 0.02 . . . . . . . . . . 5683 1 400 . 1 1 33 33 ILE CD1 C 13 13.469 0.2 . . . . . . . . . . 5683 1 401 . 1 1 33 33 ILE C C 13 175.092 0.2 . . . . . . . . . . 5683 1 402 . 1 1 34 34 LEU N N 15 130.638 0.2 . . . . . . . . . . 5683 1 403 . 1 1 34 34 LEU H H 1 9.486 0.02 . . . . . . . . . . 5683 1 404 . 1 1 34 34 LEU CA C 13 52.654 0.2 . . . . . . . . . . 5683 1 405 . 1 1 34 34 LEU HA H 1 4.533 0.02 . . . . . . . . . . 5683 1 406 . 1 1 34 34 LEU CB C 13 44.876 0.2 . . . . . . . . . . 5683 1 407 . 1 1 34 34 LEU HB2 H 1 0.940 0.02 . . . . . . . . . . 5683 1 408 . 1 1 34 34 LEU HB3 H 1 1.848 0.02 . . . . . . . . . . 5683 1 409 . 1 1 34 34 LEU CG C 13 26.760 0.2 . . . . . . . . . . 5683 1 410 . 1 1 34 34 LEU HG H 1 1.127 0.02 . . . . . . . . . . 5683 1 411 . 1 1 34 34 LEU HD11 H 1 0.158 0.02 . . . . . . . . . . 5683 1 412 . 1 1 34 34 LEU HD12 H 1 0.158 0.02 . . . . . . . . . . 5683 1 413 . 1 1 34 34 LEU HD13 H 1 0.158 0.02 . . . . . . . . . . 5683 1 414 . 1 1 34 34 LEU HD21 H 1 0.460 0.02 . . . . . . . . . . 5683 1 415 . 1 1 34 34 LEU HD22 H 1 0.460 0.02 . . . . . . . . . . 5683 1 416 . 1 1 34 34 LEU HD23 H 1 0.460 0.02 . . . . . . . . . . 5683 1 417 . 1 1 34 34 LEU CD1 C 13 23.820 0.2 . . . . . . . . . . 5683 1 418 . 1 1 34 34 LEU CD2 C 13 25.527 0.2 . . . . . . . . . . 5683 1 419 . 1 1 34 34 LEU C C 13 174.107 0.2 . . . . . . . . . . 5683 1 420 . 1 1 35 35 ARG N N 15 127.889 0.2 . . . . . . . . . . 5683 1 421 . 1 1 35 35 ARG H H 1 9.112 0.02 . . . . . . . . . . 5683 1 422 . 1 1 35 35 ARG CA C 13 54.147 0.2 . . . . . . . . . . 5683 1 423 . 1 1 35 35 ARG HA H 1 5.420 0.02 . . . . . . . . . . 5683 1 424 . 1 1 35 35 ARG CB C 13 31.802 0.2 . . . . . . . . . . 5683 1 425 . 1 1 35 35 ARG HB2 H 1 1.585 0.02 . . . . . . . . . . 5683 1 426 . 1 1 35 35 ARG HB3 H 1 1.678 0.02 . . . . . . . . . . 5683 1 427 . 1 1 35 35 ARG CG C 13 27.563 0.2 . . . . . . . . . . 5683 1 428 . 1 1 35 35 ARG HG2 H 1 1.552 0.02 . . . . . . . . . . 5683 1 429 . 1 1 35 35 ARG HG3 H 1 1.571 0.02 . . . . . . . . . . 5683 1 430 . 1 1 35 35 ARG CD C 13 42.967 0.2 . . . . . . . . . . 5683 1 431 . 1 1 35 35 ARG HD2 H 1 3.014 0.02 . . . . . . . . . . 5683 1 432 . 1 1 35 35 ARG C C 13 174.682 0.2 . . . . . . . . . . 5683 1 433 . 1 1 36 36 ILE N N 15 126.912 0.2 . . . . . . . . . . 5683 1 434 . 1 1 36 36 ILE H H 1 7.949 0.02 . . . . . . . . . . 5683 1 435 . 1 1 36 36 ILE CA C 13 59.234 0.2 . . . . . . . . . . 5683 1 436 . 1 1 36 36 ILE HA H 1 4.770 0.02 . . . . . . . . . . 5683 1 437 . 1 1 36 36 ILE CB C 13 39.067 0.2 . . . . . . . . . . 5683 1 438 . 1 1 36 36 ILE HB H 1 1.399 0.02 . . . . . . . . . . 5683 1 439 . 1 1 36 36 ILE HG21 H 1 0.620 0.02 . . . . . . . . . . 5683 1 440 . 1 1 36 36 ILE HG22 H 1 0.620 0.02 . . . . . . . . . . 5683 1 441 . 1 1 36 36 ILE HG23 H 1 0.620 0.02 . . . . . . . . . . 5683 1 442 . 1 1 36 36 ILE CG2 C 13 15.808 0.2 . . . . . . . . . . 5683 1 443 . 1 1 36 36 ILE CG1 C 13 27.413 0.2 . . . . . . . . . . 5683 1 444 . 1 1 36 36 ILE HG12 H 1 0.920 0.02 . . . . . . . . . . 5683 1 445 . 1 1 36 36 ILE HG13 H 1 1.185 0.02 . . . . . . . . . . 5683 1 446 . 1 1 36 36 ILE HD11 H 1 0.578 0.02 . . . . . . . . . . 5683 1 447 . 1 1 36 36 ILE HD12 H 1 0.578 0.02 . . . . . . . . . . 5683 1 448 . 1 1 36 36 ILE HD13 H 1 0.578 0.02 . . . . . . . . . . 5683 1 449 . 1 1 36 36 ILE CD1 C 13 13.649 0.2 . . . . . . . . . . 5683 1 450 . 1 1 36 36 ILE C C 13 173.636 0.2 . . . . . . . . . . 5683 1 451 . 1 1 37 37 ARG N N 15 127.870 0.2 . . . . . . . . . . 5683 1 452 . 1 1 37 37 ARG H H 1 9.077 0.02 . . . . . . . . . . 5683 1 453 . 1 1 37 37 ARG CA C 13 54.018 0.2 . . . . . . . . . . 5683 1 454 . 1 1 37 37 ARG HA H 1 4.807 0.02 . . . . . . . . . . 5683 1 455 . 1 1 37 37 ARG CB C 13 34.712 0.2 . . . . . . . . . . 5683 1 456 . 1 1 37 37 ARG HB2 H 1 1.663 0.02 . . . . . . . . . . 5683 1 457 . 1 1 37 37 ARG CG C 13 27.755 0.2 . . . . . . . . . . 5683 1 458 . 1 1 37 37 ARG HG2 H 1 1.567 0.02 . . . . . . . . . . 5683 1 459 . 1 1 37 37 ARG CD C 13 43.048 0.2 . . . . . . . . . . 5683 1 460 . 1 1 37 37 ARG HD2 H 1 2.984 0.02 . . . . . . . . . . 5683 1 461 . 1 1 37 37 ARG HD3 H 1 3.163 0.02 . . . . . . . . . . 5683 1 462 . 1 1 38 38 VAL CA C 13 60.418 0.2 . . . . . . . . . . 5683 1 463 . 1 1 38 38 VAL HA H 1 4.556 0.02 . . . . . . . . . . 5683 1 464 . 1 1 38 38 VAL CB C 13 32.432 0.2 . . . . . . . . . . 5683 1 465 . 1 1 38 38 VAL HB H 1 1.785 0.02 . . . . . . . . . . 5683 1 466 . 1 1 38 38 VAL HG11 H 1 0.314 0.02 . . . . . . . . . . 5683 1 467 . 1 1 38 38 VAL HG12 H 1 0.314 0.02 . . . . . . . . . . 5683 1 468 . 1 1 38 38 VAL HG13 H 1 0.314 0.02 . . . . . . . . . . 5683 1 469 . 1 1 38 38 VAL HG21 H 1 0.821 0.02 . . . . . . . . . . 5683 1 470 . 1 1 38 38 VAL HG22 H 1 0.821 0.02 . . . . . . . . . . 5683 1 471 . 1 1 38 38 VAL HG23 H 1 0.821 0.02 . . . . . . . . . . 5683 1 472 . 1 1 38 38 VAL CG1 C 13 21.067 0.2 . . . . . . . . . . 5683 1 473 . 1 1 38 38 VAL CG2 C 13 21.664 0.2 . . . . . . . . . . 5683 1 474 . 1 1 39 39 VAL N N 15 126.212 0.2 . . . . . . . . . . 5683 1 475 . 1 1 39 39 VAL H H 1 8.671 0.02 . . . . . . . . . . 5683 1 476 . 1 1 39 39 VAL CA C 13 58.4 0.2 . . . . . . . . . . 5683 1 477 . 1 1 39 39 VAL HA H 1 4.584 0.02 . . . . . . . . . . 5683 1 478 . 1 1 39 39 VAL CB C 13 33.161 0.2 . . . . . . . . . . 5683 1 479 . 1 1 39 39 VAL HB H 1 1.939 0.02 . . . . . . . . . . 5683 1 480 . 1 1 39 39 VAL HG11 H 1 0.712 0.02 . . . . . . . . . . 5683 1 481 . 1 1 39 39 VAL HG12 H 1 0.712 0.02 . . . . . . . . . . 5683 1 482 . 1 1 39 39 VAL HG13 H 1 0.712 0.02 . . . . . . . . . . 5683 1 483 . 1 1 39 39 VAL HG21 H 1 0.825 0.02 . . . . . . . . . . 5683 1 484 . 1 1 39 39 VAL HG22 H 1 0.825 0.02 . . . . . . . . . . 5683 1 485 . 1 1 39 39 VAL HG23 H 1 0.825 0.02 . . . . . . . . . . 5683 1 486 . 1 1 39 39 VAL CG1 C 13 19.631 0.2 . . . . . . . . . . 5683 1 487 . 1 1 39 39 VAL CG2 C 13 20.908 0.2 . . . . . . . . . . 5683 1 488 . 1 1 40 40 PRO CD C 13 50.729 0.2 . . . . . . . . . . 5683 1 489 . 1 1 40 40 PRO CA C 13 62.891 0.2 . . . . . . . . . . 5683 1 490 . 1 1 40 40 PRO HA H 1 4.313 0.02 . . . . . . . . . . 5683 1 491 . 1 1 40 40 PRO CB C 13 31.817 0.2 . . . . . . . . . . 5683 1 492 . 1 1 40 40 PRO HB2 H 1 1.853 0.02 . . . . . . . . . . 5683 1 493 . 1 1 40 40 PRO HB3 H 1 2.034 0.02 . . . . . . . . . . 5683 1 494 . 1 1 40 40 PRO CG C 13 27.332 0.2 . . . . . . . . . . 5683 1 495 . 1 1 40 40 PRO HG2 H 1 1.727 0.02 . . . . . . . . . . 5683 1 496 . 1 1 40 40 PRO HG3 H 1 2.021 0.02 . . . . . . . . . . 5683 1 497 . 1 1 40 40 PRO HD2 H 1 3.762 0.02 . . . . . . . . . . 5683 1 498 . 1 1 40 40 PRO HD3 H 1 3.707 0.02 . . . . . . . . . . 5683 1 499 . 1 1 40 40 PRO C C 13 172.741 0.2 . . . . . . . . . . 5683 1 500 . 1 1 41 41 GLY N N 15 110.929 0.2 . . . . . . . . . . 5683 1 501 . 1 1 41 41 GLY H H 1 7.994 0.02 . . . . . . . . . . 5683 1 502 . 1 1 41 41 GLY CA C 13 44.522 0.2 . . . . . . . . . . 5683 1 503 . 1 1 41 41 GLY HA2 H 1 3.999 0.02 . . . . . . . . . . 5683 1 504 . 1 1 41 41 GLY HA3 H 1 3.897 0.02 . . . . . . . . . . 5683 1 505 . 1 1 41 41 GLY C C 13 176.884 0.2 . . . . . . . . . . 5683 1 506 . 1 1 42 42 GLY N N 15 109.133 0.2 . . . . . . . . . . 5683 1 507 . 1 1 42 42 GLY H H 1 8.163 0.02 . . . . . . . . . . 5683 1 508 . 1 1 42 42 GLY CA C 13 44.873 0.2 . . . . . . . . . . 5683 1 509 . 1 1 42 42 GLY HA2 H 1 4.039 0.02 . . . . . . . . . . 5683 1 510 . 1 1 42 42 GLY HA3 H 1 3.884 0.02 . . . . . . . . . . 5683 1 511 . 1 1 43 43 CYS CA C 13 59.803 0.2 . . . . . . . . . . 5683 1 512 . 1 1 43 43 CYS HA H 1 4.352 0.02 . . . . . . . . . . 5683 1 513 . 1 1 43 43 CYS CB C 13 27.197 0.2 . . . . . . . . . . 5683 1 514 . 1 1 43 43 CYS HB2 H 1 2.983 0.02 . . . . . . . . . . 5683 1 515 . 1 1 43 43 CYS C C 13 177.543 0.2 . . . . . . . . . . 5683 1 516 . 1 1 44 44 SER N N 15 116.434 0.2 . . . . . . . . . . 5683 1 517 . 1 1 44 44 SER H H 1 8.395 0.02 . . . . . . . . . . 5683 1 518 . 1 1 44 44 SER CA C 13 57.921 0.2 . . . . . . . . . . 5683 1 519 . 1 1 44 44 SER HA H 1 4.544 0.02 . . . . . . . . . . 5683 1 520 . 1 1 44 44 SER CB C 13 63.424 0.2 . . . . . . . . . . 5683 1 521 . 1 1 44 44 SER HB2 H 1 3.915 0.02 . . . . . . . . . . 5683 1 522 . 1 1 44 44 SER HB3 H 1 3.941 0.02 . . . . . . . . . . 5683 1 523 . 1 1 44 44 SER C C 13 176.271 0.2 . . . . . . . . . . 5683 1 524 . 1 1 45 45 GLY N N 15 110.583 0.2 . . . . . . . . . . 5683 1 525 . 1 1 45 45 GLY H H 1 7.701 0.02 . . . . . . . . . . 5683 1 526 . 1 1 45 45 GLY CA C 13 44.904 0.2 . . . . . . . . . . 5683 1 527 . 1 1 45 45 GLY HA2 H 1 4.185 0.02 . . . . . . . . . . 5683 1 528 . 1 1 45 45 GLY HA3 H 1 3.536 0.02 . . . . . . . . . . 5683 1 529 . 1 1 45 45 GLY C C 13 177.408 0.2 . . . . . . . . . . 5683 1 530 . 1 1 46 46 PHE N N 15 118.005 0.2 . . . . . . . . . . 5683 1 531 . 1 1 46 46 PHE H H 1 7.605 0.02 . . . . . . . . . . 5683 1 532 . 1 1 46 46 PHE CA C 13 56.796 0.2 . . . . . . . . . . 5683 1 533 . 1 1 46 46 PHE HA H 1 4.744 0.02 . . . . . . . . . . 5683 1 534 . 1 1 46 46 PHE CB C 13 40.823 0.2 . . . . . . . . . . 5683 1 535 . 1 1 46 46 PHE HB2 H 1 2.566 0.02 . . . . . . . . . . 5683 1 536 . 1 1 46 46 PHE HB3 H 1 2.469 0.02 . . . . . . . . . . 5683 1 537 . 1 1 46 46 PHE HD1 H 1 6.779 0.02 . . . . . . . . . . 5683 1 538 . 1 1 46 46 PHE HE1 H 1 7.055 0.02 . . . . . . . . . . 5683 1 539 . 1 1 46 46 PHE CD1 C 13 131.022 0.2 . . . . . . . . . . 5683 1 540 . 1 1 46 46 PHE CE1 C 13 130.858 0.2 . . . . . . . . . . 5683 1 541 . 1 1 46 46 PHE HZ H 1 6.995 0.02 . . . . . . . . . . 5683 1 542 . 1 1 46 46 PHE C C 13 175.342 0.2 . . . . . . . . . . 5683 1 543 . 1 1 47 47 GLN N N 15 119.791 0.2 . . . . . . . . . . 5683 1 544 . 1 1 47 47 GLN H H 1 8.486 0.02 . . . . . . . . . . 5683 1 545 . 1 1 47 47 GLN CA C 13 53.233 0.2 . . . . . . . . . . 5683 1 546 . 1 1 47 47 GLN HA H 1 4.410 0.02 . . . . . . . . . . 5683 1 547 . 1 1 47 47 GLN CB C 13 31.389 0.2 . . . . . . . . . . 5683 1 548 . 1 1 47 47 GLN HB2 H 1 1.798 0.02 . . . . . . . . . . 5683 1 549 . 1 1 47 47 GLN HB3 H 1 2.146 0.02 . . . . . . . . . . 5683 1 550 . 1 1 47 47 GLN CG C 13 34.000 0.2 . . . . . . . . . . 5683 1 551 . 1 1 47 47 GLN HG2 H 1 1.967 0.02 . . . . . . . . . . 5683 1 552 . 1 1 48 48 TYR H H 1 8.616 0.02 . . . . . . . . . . 5683 1 553 . 1 1 48 48 TYR CA C 13 56.274 0.2 . . . . . . . . . . 5683 1 554 . 1 1 48 48 TYR HA H 1 5.222 0.02 . . . . . . . . . . 5683 1 555 . 1 1 48 48 TYR CB C 13 40.986 0.2 . . . . . . . . . . 5683 1 556 . 1 1 48 48 TYR HB2 H 1 2.528 0.02 . . . . . . . . . . 5683 1 557 . 1 1 48 48 TYR HB3 H 1 2.582 0.02 . . . . . . . . . . 5683 1 558 . 1 1 48 48 TYR HD1 H 1 6.807 0.02 . . . . . . . . . . 5683 1 559 . 1 1 48 48 TYR HE1 H 1 6.523 0.02 . . . . . . . . . . 5683 1 560 . 1 1 48 48 TYR CD1 C 13 132.810 0.2 . . . . . . . . . . 5683 1 561 . 1 1 48 48 TYR CE1 C 13 117.341 0.2 . . . . . . . . . . 5683 1 562 . 1 1 48 48 TYR C C 13 172.561 0.2 . . . . . . . . . . 5683 1 563 . 1 1 49 49 ALA N N 15 126.146 0.2 . . . . . . . . . . 5683 1 564 . 1 1 49 49 ALA H H 1 9.110 0.02 . . . . . . . . . . 5683 1 565 . 1 1 49 49 ALA CA C 13 50.997 0.2 . . . . . . . . . . 5683 1 566 . 1 1 49 49 ALA HA H 1 4.871 0.02 . . . . . . . . . . 5683 1 567 . 1 1 49 49 ALA HB1 H 1 1.260 0.02 . . . . . . . . . . 5683 1 568 . 1 1 49 49 ALA HB2 H 1 1.260 0.02 . . . . . . . . . . 5683 1 569 . 1 1 49 49 ALA HB3 H 1 1.260 0.02 . . . . . . . . . . 5683 1 570 . 1 1 49 49 ALA CB C 13 21.594 0.2 . . . . . . . . . . 5683 1 571 . 1 1 49 49 ALA C C 13 174.470 0.2 . . . . . . . . . . 5683 1 572 . 1 1 50 50 MET N N 15 121.324 0.2 . . . . . . . . . . 5683 1 573 . 1 1 50 50 MET H H 1 8.733 0.02 . . . . . . . . . . 5683 1 574 . 1 1 50 50 MET CA C 13 53.098 0.2 . . . . . . . . . . 5683 1 575 . 1 1 50 50 MET HA H 1 5.611 0.02 . . . . . . . . . . 5683 1 576 . 1 1 50 50 MET CB C 13 37.415 0.2 . . . . . . . . . . 5683 1 577 . 1 1 50 50 MET HB2 H 1 1.693 0.02 . . . . . . . . . . 5683 1 578 . 1 1 50 50 MET HB3 H 1 1.784 0.02 . . . . . . . . . . 5683 1 579 . 1 1 50 50 MET CG C 13 31.218 0.2 . . . . . . . . . . 5683 1 580 . 1 1 50 50 MET HG2 H 1 2.068 0.02 . . . . . . . . . . 5683 1 581 . 1 1 50 50 MET HG3 H 1 2.093 0.02 . . . . . . . . . . 5683 1 582 . 1 1 50 50 MET C C 13 174.517 0.2 . . . . . . . . . . 5683 1 583 . 1 1 51 51 GLY N N 15 109.833 0.2 . . . . . . . . . . 5683 1 584 . 1 1 51 51 GLY H H 1 8.155 0.02 . . . . . . . . . . 5683 1 585 . 1 1 51 51 GLY CA C 13 45.002 0.2 . . . . . . . . . . 5683 1 586 . 1 1 51 51 GLY HA2 H 1 3.980 0.02 . . . . . . . . . . 5683 1 587 . 1 1 51 51 GLY HA3 H 1 4.033 0.02 . . . . . . . . . . 5683 1 588 . 1 1 51 51 GLY C C 13 172.423 0.2 . . . . . . . . . . 5683 1 589 . 1 1 52 52 PHE N N 15 121.852 0.2 . . . . . . . . . . 5683 1 590 . 1 1 52 52 PHE H H 1 8.604 0.02 . . . . . . . . . . 5683 1 591 . 1 1 52 52 PHE CA C 13 58.862 0.2 . . . . . . . . . . 5683 1 592 . 1 1 52 52 PHE HA H 1 5.372 0.02 . . . . . . . . . . 5683 1 593 . 1 1 52 52 PHE CB C 13 38.819 0.2 . . . . . . . . . . 5683 1 594 . 1 1 52 52 PHE HB2 H 1 2.751 0.02 . . . . . . . . . . 5683 1 595 . 1 1 52 52 PHE HB3 H 1 3.360 0.02 . . . . . . . . . . 5683 1 596 . 1 1 52 52 PHE HD1 H 1 7.240 0.02 . . . . . . . . . . 5683 1 597 . 1 1 52 52 PHE HE1 H 1 6.974 0.02 . . . . . . . . . . 5683 1 598 . 1 1 52 52 PHE HE2 H 1 6.979 0.02 . . . . . . . . . . 5683 1 599 . 1 1 52 52 PHE CD1 C 13 131.786 0.2 . . . . . . . . . . 5683 1 600 . 1 1 52 52 PHE CE1 C 13 130.169 0.2 . . . . . . . . . . 5683 1 601 . 1 1 52 52 PHE C C 13 172.364 0.2 . . . . . . . . . . 5683 1 602 . 1 1 53 53 ASP N N 15 124.109 0.2 . . . . . . . . . . 5683 1 603 . 1 1 53 53 ASP H H 1 8.905 0.02 . . . . . . . . . . 5683 1 604 . 1 1 53 53 ASP CA C 13 52.301 0.2 . . . . . . . . . . 5683 1 605 . 1 1 53 53 ASP HA H 1 5.059 0.02 . . . . . . . . . . 5683 1 606 . 1 1 53 53 ASP CB C 13 44.934 0.2 . . . . . . . . . . 5683 1 607 . 1 1 53 53 ASP HB2 H 1 2.482 0.02 . . . . . . . . . . 5683 1 608 . 1 1 53 53 ASP HB3 H 1 2.626 0.02 . . . . . . . . . . 5683 1 609 . 1 1 53 53 ASP C C 13 174.301 0.2 . . . . . . . . . . 5683 1 610 . 1 1 54 54 ASP N N 15 120.911 0.2 . . . . . . . . . . 5683 1 611 . 1 1 54 54 ASP H H 1 8.972 0.02 . . . . . . . . . . 5683 1 612 . 1 1 54 54 ASP CA C 13 53.477 0.2 . . . . . . . . . . 5683 1 613 . 1 1 54 54 ASP HA H 1 4.814 0.02 . . . . . . . . . . 5683 1 614 . 1 1 54 54 ASP CB C 13 41.632 0.2 . . . . . . . . . . 5683 1 615 . 1 1 54 54 ASP HB2 H 1 2.683 0.02 . . . . . . . . . . 5683 1 616 . 1 1 54 54 ASP HB3 H 1 2.855 0.02 . . . . . . . . . . 5683 1 617 . 1 1 54 54 ASP C C 13 172.948 0.2 . . . . . . . . . . 5683 1 618 . 1 1 55 55 THR N N 15 115.340 0.2 . . . . . . . . . . 5683 1 619 . 1 1 55 55 THR H H 1 7.745 0.02 . . . . . . . . . . 5683 1 620 . 1 1 55 55 THR CA C 13 61.583 0.2 . . . . . . . . . . 5683 1 621 . 1 1 55 55 THR HA H 1 4.328 0.02 . . . . . . . . . . 5683 1 622 . 1 1 55 55 THR CB C 13 70.860 0.2 . . . . . . . . . . 5683 1 623 . 1 1 55 55 THR HB H 1 3.959 0.02 . . . . . . . . . . 5683 1 624 . 1 1 55 55 THR HG21 H 1 1.000 0.02 . . . . . . . . . . 5683 1 625 . 1 1 55 55 THR HG22 H 1 1.000 0.02 . . . . . . . . . . 5683 1 626 . 1 1 55 55 THR HG23 H 1 1.000 0.02 . . . . . . . . . . 5683 1 627 . 1 1 55 55 THR CG2 C 13 20.861 0.2 . . . . . . . . . . 5683 1 628 . 1 1 55 55 THR C C 13 172.341 0.2 . . . . . . . . . . 5683 1 629 . 1 1 56 56 VAL N N 15 124.139 0.2 . . . . . . . . . . 5683 1 630 . 1 1 56 56 VAL H H 1 8.034 0.02 . . . . . . . . . . 5683 1 631 . 1 1 56 56 VAL CA C 13 61.571 0.2 . . . . . . . . . . 5683 1 632 . 1 1 56 56 VAL HA H 1 3.966 0.02 . . . . . . . . . . 5683 1 633 . 1 1 56 56 VAL CB C 13 32.472 0.2 . . . . . . . . . . 5683 1 634 . 1 1 56 56 VAL HB H 1 1.850 0.02 . . . . . . . . . . 5683 1 635 . 1 1 56 56 VAL HG11 H 1 0.831 0.02 . . . . . . . . . . 5683 1 636 . 1 1 56 56 VAL HG12 H 1 0.831 0.02 . . . . . . . . . . 5683 1 637 . 1 1 56 56 VAL HG13 H 1 0.831 0.02 . . . . . . . . . . 5683 1 638 . 1 1 56 56 VAL HG21 H 1 0.850 0.02 . . . . . . . . . . 5683 1 639 . 1 1 56 56 VAL HG22 H 1 0.850 0.02 . . . . . . . . . . 5683 1 640 . 1 1 56 56 VAL HG23 H 1 0.850 0.02 . . . . . . . . . . 5683 1 641 . 1 1 56 56 VAL CG1 C 13 20.664 0.2 . . . . . . . . . . 5683 1 642 . 1 1 56 56 VAL CG2 C 13 21.560 0.2 . . . . . . . . . . 5683 1 643 . 1 1 56 56 VAL C C 13 173.770 0.2 . . . . . . . . . . 5683 1 644 . 1 1 57 57 GLU N N 15 129.904 0.2 . . . . . . . . . . 5683 1 645 . 1 1 57 57 GLU H H 1 9.433 0.02 . . . . . . . . . . 5683 1 646 . 1 1 57 57 GLU CA C 13 54.388 0.2 . . . . . . . . . . 5683 1 647 . 1 1 57 57 GLU HA H 1 4.444 0.02 . . . . . . . . . . 5683 1 648 . 1 1 57 57 GLU CB C 13 31.084 0.2 . . . . . . . . . . 5683 1 649 . 1 1 57 57 GLU HB2 H 1 1.997 0.02 . . . . . . . . . . 5683 1 650 . 1 1 57 57 GLU HB3 H 1 1.829 0.02 . . . . . . . . . . 5683 1 651 . 1 1 57 57 GLU CG C 13 35.940 0.2 . . . . . . . . . . 5683 1 652 . 1 1 57 57 GLU HG2 H 1 2.067 0.02 . . . . . . . . . . 5683 1 653 . 1 1 57 57 GLU HG3 H 1 2.264 0.02 . . . . . . . . . . 5683 1 654 . 1 1 57 57 GLU C C 13 173.462 0.2 . . . . . . . . . . 5683 1 655 . 1 1 58 58 GLU N N 15 123.895 0.2 . . . . . . . . . . 5683 1 656 . 1 1 58 58 GLU H H 1 8.825 0.02 . . . . . . . . . . 5683 1 657 . 1 1 58 58 GLU CA C 13 58.398 0.2 . . . . . . . . . . 5683 1 658 . 1 1 58 58 GLU HA H 1 3.931 0.02 . . . . . . . . . . 5683 1 659 . 1 1 58 58 GLU CB C 13 28.951 0.2 . . . . . . . . . . 5683 1 660 . 1 1 58 58 GLU HB2 H 1 1.911 0.02 . . . . . . . . . . 5683 1 661 . 1 1 58 58 GLU HB3 H 1 1.972 0.02 . . . . . . . . . . 5683 1 662 . 1 1 58 58 GLU CG C 13 35.726 0.2 . . . . . . . . . . 5683 1 663 . 1 1 58 58 GLU HG2 H 1 2.231 0.02 . . . . . . . . . . 5683 1 664 . 1 1 58 58 GLU C C 13 173.518 0.2 . . . . . . . . . . 5683 1 665 . 1 1 59 59 GLY N N 15 114.102 0.2 . . . . . . . . . . 5683 1 666 . 1 1 59 59 GLY H H 1 8.577 0.02 . . . . . . . . . . 5683 1 667 . 1 1 59 59 GLY CA C 13 44.419 0.2 . . . . . . . . . . 5683 1 668 . 1 1 59 59 GLY HA2 H 1 3.966 0.02 . . . . . . . . . . 5683 1 669 . 1 1 59 59 GLY HA3 H 1 3.604 0.02 . . . . . . . . . . 5683 1 670 . 1 1 59 59 GLY C C 13 172.684 0.2 . . . . . . . . . . 5683 1 671 . 1 1 60 60 ASP N N 15 118.871 0.2 . . . . . . . . . . 5683 1 672 . 1 1 60 60 ASP H H 1 7.604 0.02 . . . . . . . . . . 5683 1 673 . 1 1 60 60 ASP CA C 13 55.616 0.2 . . . . . . . . . . 5683 1 674 . 1 1 60 60 ASP HA H 1 4.434 0.02 . . . . . . . . . . 5683 1 675 . 1 1 60 60 ASP CB C 13 41.105 0.2 . . . . . . . . . . 5683 1 676 . 1 1 60 60 ASP HB2 H 1 2.147 0.02 . . . . . . . . . . 5683 1 677 . 1 1 60 60 ASP HB3 H 1 2.648 0.02 . . . . . . . . . . 5683 1 678 . 1 1 60 60 ASP C C 13 171.978 0.2 . . . . . . . . . . 5683 1 679 . 1 1 61 61 HIS N N 15 122.568 0.2 . . . . . . . . . . 5683 1 680 . 1 1 61 61 HIS H H 1 8.838 0.02 . . . . . . . . . . 5683 1 681 . 1 1 61 61 HIS CA C 13 55.198 0.2 . . . . . . . . . . 5683 1 682 . 1 1 61 61 HIS HA H 1 4.232 0.02 . . . . . . . . . . 5683 1 683 . 1 1 61 61 HIS CB C 13 29.965 0.2 . . . . . . . . . . 5683 1 684 . 1 1 61 61 HIS HB2 H 1 3.287 0.02 . . . . . . . . . . 5683 1 685 . 1 1 61 61 HIS HB3 H 1 2.736 0.02 . . . . . . . . . . 5683 1 686 . 1 1 61 61 HIS CD2 C 13 119.483 0.2 . . . . . . . . . . 5683 1 687 . 1 1 61 61 HIS CE1 C 13 137.057 0.2 . . . . . . . . . . 5683 1 688 . 1 1 61 61 HIS HD2 H 1 7.260 0.02 . . . . . . . . . . 5683 1 689 . 1 1 61 61 HIS HE1 H 1 8.120 0.02 . . . . . . . . . . 5683 1 690 . 1 1 61 61 HIS C C 13 172.893 0.2 . . . . . . . . . . 5683 1 691 . 1 1 62 62 VAL N N 15 122.816 0.2 . . . . . . . . . . 5683 1 692 . 1 1 62 62 VAL H H 1 8.052 0.02 . . . . . . . . . . 5683 1 693 . 1 1 62 62 VAL CA C 13 60.878 0.2 . . . . . . . . . . 5683 1 694 . 1 1 62 62 VAL HA H 1 4.759 0.02 . . . . . . . . . . 5683 1 695 . 1 1 62 62 VAL CB C 13 32.507 0.2 . . . . . . . . . . 5683 1 696 . 1 1 62 62 VAL HB H 1 1.751 0.02 . . . . . . . . . . 5683 1 697 . 1 1 62 62 VAL HG11 H 1 0.775 0.02 . . . . . . . . . . 5683 1 698 . 1 1 62 62 VAL HG12 H 1 0.775 0.02 . . . . . . . . . . 5683 1 699 . 1 1 62 62 VAL HG13 H 1 0.775 0.02 . . . . . . . . . . 5683 1 700 . 1 1 62 62 VAL HG21 H 1 0.790 0.02 . . . . . . . . . . 5683 1 701 . 1 1 62 62 VAL HG22 H 1 0.790 0.02 . . . . . . . . . . 5683 1 702 . 1 1 62 62 VAL HG23 H 1 0.790 0.02 . . . . . . . . . . 5683 1 703 . 1 1 62 62 VAL CG1 C 13 21.261 0.2 . . . . . . . . . . 5683 1 704 . 1 1 62 62 VAL CG2 C 13 21.147 0.2 . . . . . . . . . . 5683 1 705 . 1 1 62 62 VAL C C 13 173.063 0.2 . . . . . . . . . . 5683 1 706 . 1 1 63 63 PHE N N 15 129.208 0.2 . . . . . . . . . . 5683 1 707 . 1 1 63 63 PHE H H 1 9.684 0.02 . . . . . . . . . . 5683 1 708 . 1 1 63 63 PHE CA C 13 56.312 0.2 . . . . . . . . . . 5683 1 709 . 1 1 63 63 PHE HA H 1 4.685 0.02 . . . . . . . . . . 5683 1 710 . 1 1 63 63 PHE CB C 13 41.657 0.2 . . . . . . . . . . 5683 1 711 . 1 1 63 63 PHE HB2 H 1 3.033 0.02 . . . . . . . . . . 5683 1 712 . 1 1 63 63 PHE HB3 H 1 3.320 0.02 . . . . . . . . . . 5683 1 713 . 1 1 63 63 PHE HD1 H 1 7.295 0.02 . . . . . . . . . . 5683 1 714 . 1 1 63 63 PHE HE1 H 1 6.863 0.02 . . . . . . . . . . 5683 1 715 . 1 1 63 63 PHE CD1 C 13 132.426 0.2 . . . . . . . . . . 5683 1 716 . 1 1 63 63 PHE C C 13 177.880 0.2 . . . . . . . . . . 5683 1 717 . 1 1 64 64 GLU N N 15 123.668 0.2 . . . . . . . . . . 5683 1 718 . 1 1 64 64 GLU H H 1 8.582 0.02 . . . . . . . . . . 5683 1 719 . 1 1 64 64 GLU CA C 13 55.863 0.2 . . . . . . . . . . 5683 1 720 . 1 1 64 64 GLU HA H 1 4.841 0.02 . . . . . . . . . . 5683 1 721 . 1 1 64 64 GLU CB C 13 31.403 0.2 . . . . . . . . . . 5683 1 722 . 1 1 64 64 GLU HB2 H 1 1.810 0.02 . . . . . . . . . . 5683 1 723 . 1 1 64 64 GLU HB3 H 1 1.975 0.02 . . . . . . . . . . 5683 1 724 . 1 1 64 64 GLU CG C 13 36.298 0.2 . . . . . . . . . . 5683 1 725 . 1 1 64 64 GLU HG2 H 1 2.040 0.02 . . . . . . . . . . 5683 1 726 . 1 1 64 64 GLU HG3 H 1 2.161 0.02 . . . . . . . . . . 5683 1 727 . 1 1 64 64 GLU C C 13 173.705 0.2 . . . . . . . . . . 5683 1 728 . 1 1 65 65 TYR N N 15 125.016 0.2 . . . . . . . . . . 5683 1 729 . 1 1 65 65 TYR H H 1 8.725 0.02 . . . . . . . . . . 5683 1 730 . 1 1 65 65 TYR CA C 13 56.985 0.2 . . . . . . . . . . 5683 1 731 . 1 1 65 65 TYR HA H 1 4.670 0.02 . . . . . . . . . . 5683 1 732 . 1 1 65 65 TYR CB C 13 40.558 0.2 . . . . . . . . . . 5683 1 733 . 1 1 65 65 TYR HB2 H 1 2.653 0.02 . . . . . . . . . . 5683 1 734 . 1 1 65 65 TYR HB3 H 1 3.210 0.02 . . . . . . . . . . 5683 1 735 . 1 1 65 65 TYR HD1 H 1 7.082 0.02 . . . . . . . . . . 5683 1 736 . 1 1 65 65 TYR HE1 H 1 6.829 0.02 . . . . . . . . . . 5683 1 737 . 1 1 65 65 TYR CD1 C 13 132.761 0.2 . . . . . . . . . . 5683 1 738 . 1 1 65 65 TYR CE1 C 13 118.091 0.2 . . . . . . . . . . 5683 1 739 . 1 1 65 65 TYR C C 13 173.067 0.2 . . . . . . . . . . 5683 1 740 . 1 1 66 66 ASP N N 15 122.414 0.2 . . . . . . . . . . 5683 1 741 . 1 1 66 66 ASP H H 1 8.745 0.02 . . . . . . . . . . 5683 1 742 . 1 1 66 66 ASP CA C 13 54.648 0.2 . . . . . . . . . . 5683 1 743 . 1 1 66 66 ASP HA H 1 4.420 0.02 . . . . . . . . . . 5683 1 744 . 1 1 66 66 ASP CB C 13 40.197 0.2 . . . . . . . . . . 5683 1 745 . 1 1 66 66 ASP HB2 H 1 2.539 0.02 . . . . . . . . . . 5683 1 746 . 1 1 66 66 ASP HB3 H 1 2.958 0.02 . . . . . . . . . . 5683 1 747 . 1 1 66 66 ASP C C 13 171.707 0.2 . . . . . . . . . . 5683 1 748 . 1 1 67 67 GLY N N 15 110.919 0.2 . . . . . . . . . . 5683 1 749 . 1 1 67 67 GLY H H 1 8.483 0.02 . . . . . . . . . . 5683 1 750 . 1 1 67 67 GLY CA C 13 45.273 0.2 . . . . . . . . . . 5683 1 751 . 1 1 67 67 GLY HA2 H 1 3.706 0.02 . . . . . . . . . . 5683 1 752 . 1 1 67 67 GLY HA3 H 1 4.202 0.02 . . . . . . . . . . 5683 1 753 . 1 1 67 67 GLY C C 13 176.061 0.2 . . . . . . . . . . 5683 1 754 . 1 1 68 68 VAL N N 15 118.197 0.2 . . . . . . . . . . 5683 1 755 . 1 1 68 68 VAL H H 1 7.712 0.02 . . . . . . . . . . 5683 1 756 . 1 1 68 68 VAL CA C 13 60.965 0.2 . . . . . . . . . . 5683 1 757 . 1 1 68 68 VAL HA H 1 4.374 0.02 . . . . . . . . . . 5683 1 758 . 1 1 68 68 VAL CB C 13 34.355 0.2 . . . . . . . . . . 5683 1 759 . 1 1 68 68 VAL HB H 1 2.220 0.02 . . . . . . . . . . 5683 1 760 . 1 1 68 68 VAL HG11 H 1 0.880 0.02 . . . . . . . . . . 5683 1 761 . 1 1 68 68 VAL HG12 H 1 0.880 0.02 . . . . . . . . . . 5683 1 762 . 1 1 68 68 VAL HG13 H 1 0.880 0.02 . . . . . . . . . . 5683 1 763 . 1 1 68 68 VAL HG21 H 1 0.974 0.02 . . . . . . . . . . 5683 1 764 . 1 1 68 68 VAL HG22 H 1 0.974 0.02 . . . . . . . . . . 5683 1 765 . 1 1 68 68 VAL HG23 H 1 0.974 0.02 . . . . . . . . . . 5683 1 766 . 1 1 68 68 VAL CG1 C 13 20.971 0.2 . . . . . . . . . . 5683 1 767 . 1 1 68 68 VAL CG2 C 13 22.231 0.2 . . . . . . . . . . 5683 1 768 . 1 1 68 68 VAL C C 13 175.455 0.2 . . . . . . . . . . 5683 1 769 . 1 1 69 69 LYS N N 15 125.333 0.2 . . . . . . . . . . 5683 1 770 . 1 1 69 69 LYS H H 1 7.804 0.02 . . . . . . . . . . 5683 1 771 . 1 1 69 69 LYS CA C 13 55.000 0.2 . . . . . . . . . . 5683 1 772 . 1 1 69 69 LYS HA H 1 5.183 0.02 . . . . . . . . . . 5683 1 773 . 1 1 69 69 LYS CB C 13 35.148 0.2 . . . . . . . . . . 5683 1 774 . 1 1 69 69 LYS HB2 H 1 1.625 0.02 . . . . . . . . . . 5683 1 775 . 1 1 69 69 LYS HB3 H 1 1.779 0.02 . . . . . . . . . . 5683 1 776 . 1 1 69 69 LYS CG C 13 25.354 0.2 . . . . . . . . . . 5683 1 777 . 1 1 69 69 LYS HG2 H 1 1.256 0.02 . . . . . . . . . . 5683 1 778 . 1 1 69 69 LYS HG3 H 1 1.530 0.02 . . . . . . . . . . 5683 1 779 . 1 1 69 69 LYS CD C 13 29.340 0.2 . . . . . . . . . . 5683 1 780 . 1 1 69 69 LYS HD2 H 1 1.621 0.02 . . . . . . . . . . 5683 1 781 . 1 1 69 69 LYS CE C 13 41.913 0.2 . . . . . . . . . . 5683 1 782 . 1 1 69 69 LYS HE2 H 1 2.858 0.02 . . . . . . . . . . 5683 1 783 . 1 1 69 69 LYS C C 13 173.753 0.2 . . . . . . . . . . 5683 1 784 . 1 1 70 70 VAL N N 15 126.001 0.2 . . . . . . . . . . 5683 1 785 . 1 1 70 70 VAL H H 1 9.366 0.02 . . . . . . . . . . 5683 1 786 . 1 1 70 70 VAL CA C 13 60.150 0.2 . . . . . . . . . . 5683 1 787 . 1 1 70 70 VAL HA H 1 5.351 0.02 . . . . . . . . . . 5683 1 788 . 1 1 70 70 VAL CB C 13 34.019 0.2 . . . . . . . . . . 5683 1 789 . 1 1 70 70 VAL HB H 1 2.322 0.02 . . . . . . . . . . 5683 1 790 . 1 1 70 70 VAL HG11 H 1 0.808 0.02 . . . . . . . . . . 5683 1 791 . 1 1 70 70 VAL HG12 H 1 0.808 0.02 . . . . . . . . . . 5683 1 792 . 1 1 70 70 VAL HG13 H 1 0.808 0.02 . . . . . . . . . . 5683 1 793 . 1 1 70 70 VAL HG21 H 1 1.040 0.02 . . . . . . . . . . 5683 1 794 . 1 1 70 70 VAL HG22 H 1 1.040 0.02 . . . . . . . . . . 5683 1 795 . 1 1 70 70 VAL HG23 H 1 1.040 0.02 . . . . . . . . . . 5683 1 796 . 1 1 70 70 VAL CG1 C 13 20.918 0.2 . . . . . . . . . . 5683 1 797 . 1 1 70 70 VAL CG2 C 13 21.687 0.2 . . . . . . . . . . 5683 1 798 . 1 1 70 70 VAL C C 13 173.698 0.2 . . . . . . . . . . 5683 1 799 . 1 1 71 71 VAL N N 15 123.789 0.2 . . . . . . . . . . 5683 1 800 . 1 1 71 71 VAL H H 1 9.165 0.02 . . . . . . . . . . 5683 1 801 . 1 1 71 71 VAL CA C 13 58.391 0.2 . . . . . . . . . . 5683 1 802 . 1 1 71 71 VAL HA H 1 5.542 0.02 . . . . . . . . . . 5683 1 803 . 1 1 71 71 VAL CB C 13 34.685 0.2 . . . . . . . . . . 5683 1 804 . 1 1 71 71 VAL HB H 1 1.759 0.02 . . . . . . . . . . 5683 1 805 . 1 1 71 71 VAL HG11 H 1 0.808 0.02 . . . . . . . . . . 5683 1 806 . 1 1 71 71 VAL HG12 H 1 0.808 0.02 . . . . . . . . . . 5683 1 807 . 1 1 71 71 VAL HG13 H 1 0.808 0.02 . . . . . . . . . . 5683 1 808 . 1 1 71 71 VAL HG21 H 1 0.858 0.02 . . . . . . . . . . 5683 1 809 . 1 1 71 71 VAL HG22 H 1 0.858 0.02 . . . . . . . . . . 5683 1 810 . 1 1 71 71 VAL HG23 H 1 0.858 0.02 . . . . . . . . . . 5683 1 811 . 1 1 71 71 VAL CG1 C 13 20.000 0.2 . . . . . . . . . . 5683 1 812 . 1 1 71 71 VAL CG2 C 13 22.141 0.2 . . . . . . . . . . 5683 1 813 . 1 1 72 72 ILE N N 15 123.090 0.2 . . . . . . . . . . 5683 1 814 . 1 1 72 72 ILE H H 1 8.729 0.02 . . . . . . . . . . 5683 1 815 . 1 1 72 72 ILE CA C 13 60.355 0.2 . . . . . . . . . . 5683 1 816 . 1 1 72 72 ILE HA H 1 4.584 0.02 . . . . . . . . . . 5683 1 817 . 1 1 72 72 ILE CB C 13 41.378 0.2 . . . . . . . . . . 5683 1 818 . 1 1 72 72 ILE HB H 1 1.825 0.02 . . . . . . . . . . 5683 1 819 . 1 1 72 72 ILE HG21 H 1 0.862 0.02 . . . . . . . . . . 5683 1 820 . 1 1 72 72 ILE HG22 H 1 0.862 0.02 . . . . . . . . . . 5683 1 821 . 1 1 72 72 ILE HG23 H 1 0.862 0.02 . . . . . . . . . . 5683 1 822 . 1 1 72 72 ILE CG2 C 13 17.280 0.2 . . . . . . . . . . 5683 1 823 . 1 1 72 72 ILE CG1 C 13 27.427 0.2 . . . . . . . . . . 5683 1 824 . 1 1 72 72 ILE HG12 H 1 0.751 0.02 . . . . . . . . . . 5683 1 825 . 1 1 72 72 ILE HG13 H 1 1.368 0.02 . . . . . . . . . . 5683 1 826 . 1 1 72 72 ILE HD11 H 1 -0.129 0.02 . . . . . . . . . . 5683 1 827 . 1 1 72 72 ILE HD12 H 1 -0.129 0.02 . . . . . . . . . . 5683 1 828 . 1 1 72 72 ILE HD13 H 1 -0.129 0.02 . . . . . . . . . . 5683 1 829 . 1 1 72 72 ILE CD1 C 13 12.492 0.2 . . . . . . . . . . 5683 1 830 . 1 1 73 73 ASP CA C 13 55.000 0.2 . . . . . . . . . . 5683 1 831 . 1 1 73 73 ASP HA H 1 4.500 0.02 . . . . . . . . . . 5683 1 832 . 1 1 73 73 ASP HB2 H 1 1.900 0.02 . . . . . . . . . . 5683 1 833 . 1 1 73 73 ASP HB3 H 1 2.100 0.02 . . . . . . . . . . 5683 1 834 . 1 1 74 74 PRO CD C 13 50.16 0.2 . . . . . . . . . . 5683 1 835 . 1 1 74 74 PRO CA C 13 65.926 0.2 . . . . . . . . . . 5683 1 836 . 1 1 74 74 PRO HA H 1 4.334 0.02 . . . . . . . . . . 5683 1 837 . 1 1 74 74 PRO CB C 13 31.878 0.2 . . . . . . . . . . 5683 1 838 . 1 1 74 74 PRO HB2 H 1 1.839 0.02 . . . . . . . . . . 5683 1 839 . 1 1 74 74 PRO HB3 H 1 2.342 0.02 . . . . . . . . . . 5683 1 840 . 1 1 74 74 PRO CG C 13 27.478 0.2 . . . . . . . . . . 5683 1 841 . 1 1 74 74 PRO HG2 H 1 1.978 0.02 . . . . . . . . . . 5683 1 842 . 1 1 74 74 PRO HG3 H 1 2.014 0.02 . . . . . . . . . . 5683 1 843 . 1 1 74 74 PRO HD2 H 1 3.639 0.02 . . . . . . . . . . 5683 1 844 . 1 1 74 74 PRO HD3 H 1 3.915 0.02 . . . . . . . . . . 5683 1 845 . 1 1 74 74 PRO C C 13 177.846 0.2 . . . . . . . . . . 5683 1 846 . 1 1 75 75 PHE N N 15 120.184 0.2 . . . . . . . . . . 5683 1 847 . 1 1 75 75 PHE H H 1 8.405 0.02 . . . . . . . . . . 5683 1 848 . 1 1 75 75 PHE CA C 13 59.837 0.2 . . . . . . . . . . 5683 1 849 . 1 1 75 75 PHE HA H 1 4.434 0.02 . . . . . . . . . . 5683 1 850 . 1 1 75 75 PHE CB C 13 37.993 0.2 . . . . . . . . . . 5683 1 851 . 1 1 75 75 PHE HB2 H 1 3.236 0.02 . . . . . . . . . . 5683 1 852 . 1 1 75 75 PHE HB3 H 1 3.354 0.02 . . . . . . . . . . 5683 1 853 . 1 1 75 75 PHE HD1 H 1 7.337 0.02 . . . . . . . . . . 5683 1 854 . 1 1 75 75 PHE HE1 H 1 7.233 0.02 . . . . . . . . . . 5683 1 855 . 1 1 75 75 PHE CD1 C 13 131.515 0.2 . . . . . . . . . . 5683 1 856 . 1 1 75 75 PHE CE1 C 13 131.191 0.2 . . . . . . . . . . 5683 1 857 . 1 1 75 75 PHE CZ C 13 129.572 0.2 . . . . . . . . . . 5683 1 858 . 1 1 75 75 PHE HZ H 1 7.250 0.02 . . . . . . . . . . 5683 1 859 . 1 1 75 75 PHE C C 13 172.019 0.2 . . . . . . . . . . 5683 1 860 . 1 1 76 76 SER N N 15 118.290 0.2 . . . . . . . . . . 5683 1 861 . 1 1 76 76 SER H H 1 8.373 0.02 . . . . . . . . . . 5683 1 862 . 1 1 76 76 SER CA C 13 61.892 0.2 . . . . . . . . . . 5683 1 863 . 1 1 76 76 SER HA H 1 4.171 0.02 . . . . . . . . . . 5683 1 864 . 1 1 76 76 SER CB C 13 62.923 0.2 . . . . . . . . . . 5683 1 865 . 1 1 76 76 SER HB2 H 1 3.552 0.02 . . . . . . . . . . 5683 1 866 . 1 1 76 76 SER HB3 H 1 4.031 0.02 . . . . . . . . . . 5683 1 867 . 1 1 76 76 SER C C 13 175.842 0.2 . . . . . . . . . . 5683 1 868 . 1 1 77 77 MET N N 15 118.747 0.2 . . . . . . . . . . 5683 1 869 . 1 1 77 77 MET H H 1 7.699 0.02 . . . . . . . . . . 5683 1 870 . 1 1 77 77 MET CA C 13 58.342 0.2 . . . . . . . . . . 5683 1 871 . 1 1 77 77 MET HA H 1 4.174 0.02 . . . . . . . . . . 5683 1 872 . 1 1 77 77 MET CB C 13 33.054 0.2 . . . . . . . . . . 5683 1 873 . 1 1 77 77 MET HB2 H 1 2.226 0.02 . . . . . . . . . . 5683 1 874 . 1 1 77 77 MET CG C 13 34.000 0.2 . . . . . . . . . . 5683 1 875 . 1 1 77 77 MET HG2 H 1 1.480 0.02 . . . . . . . . . . 5683 1 876 . 1 1 77 77 MET HG3 H 1 1.792 0.02 . . . . . . . . . . 5683 1 877 . 1 1 77 77 MET HE1 H 1 2.052 0.02 . . . . . . . . . . 5683 1 878 . 1 1 77 77 MET HE2 H 1 2.052 0.02 . . . . . . . . . . 5683 1 879 . 1 1 77 77 MET HE3 H 1 2.052 0.02 . . . . . . . . . . 5683 1 880 . 1 1 77 77 MET CE C 13 40.771 0.2 . . . . . . . . . . 5683 1 881 . 1 1 78 78 PRO CD C 13 50.089 0.2 . . . . . . . . . . 5683 1 882 . 1 1 78 78 PRO CA C 13 65.711 0.2 . . . . . . . . . . 5683 1 883 . 1 1 78 78 PRO HA H 1 4.190 0.02 . . . . . . . . . . 5683 1 884 . 1 1 78 78 PRO CB C 13 30.697 0.2 . . . . . . . . . . 5683 1 885 . 1 1 78 78 PRO HB2 H 1 1.341 0.02 . . . . . . . . . . 5683 1 886 . 1 1 78 78 PRO HB3 H 1 2.209 0.02 . . . . . . . . . . 5683 1 887 . 1 1 78 78 PRO CG C 13 28.344 0.2 . . . . . . . . . . 5683 1 888 . 1 1 78 78 PRO HG2 H 1 1.808 0.02 . . . . . . . . . . 5683 1 889 . 1 1 78 78 PRO HD2 H 1 3.367 0.02 . . . . . . . . . . 5683 1 890 . 1 1 78 78 PRO HD3 H 1 3.483 0.02 . . . . . . . . . . 5683 1 891 . 1 1 78 78 PRO C C 13 175.741 0.2 . . . . . . . . . . 5683 1 892 . 1 1 79 79 TYR N N 15 112.178 0.2 . . . . . . . . . . 5683 1 893 . 1 1 79 79 TYR H H 1 7.164 0.02 . . . . . . . . . . 5683 1 894 . 1 1 79 79 TYR CA C 13 59.628 0.2 . . . . . . . . . . 5683 1 895 . 1 1 79 79 TYR HA H 1 4.206 0.02 . . . . . . . . . . 5683 1 896 . 1 1 79 79 TYR CB C 13 38.742 0.2 . . . . . . . . . . 5683 1 897 . 1 1 79 79 TYR HB2 H 1 2.709 0.02 . . . . . . . . . . 5683 1 898 . 1 1 79 79 TYR HB3 H 1 2.914 0.02 . . . . . . . . . . 5683 1 899 . 1 1 79 79 TYR HD1 H 1 6.944 0.02 . . . . . . . . . . 5683 1 900 . 1 1 79 79 TYR HE1 H 1 6.517 0.02 . . . . . . . . . . 5683 1 901 . 1 1 79 79 TYR CD1 C 13 132.407 0.2 . . . . . . . . . . 5683 1 902 . 1 1 79 79 TYR CE1 C 13 118.198 0.2 . . . . . . . . . . 5683 1 903 . 1 1 79 79 TYR C C 13 173.745 0.2 . . . . . . . . . . 5683 1 904 . 1 1 80 80 VAL N N 15 107.728 0.2 . . . . . . . . . . 5683 1 905 . 1 1 80 80 VAL H H 1 7.520 0.02 . . . . . . . . . . 5683 1 906 . 1 1 80 80 VAL CA C 13 59.204 0.2 . . . . . . . . . . 5683 1 907 . 1 1 80 80 VAL HA H 1 4.494 0.02 . . . . . . . . . . 5683 1 908 . 1 1 80 80 VAL CB C 13 31.853 0.2 . . . . . . . . . . 5683 1 909 . 1 1 80 80 VAL HB H 1 2.711 0.02 . . . . . . . . . . 5683 1 910 . 1 1 80 80 VAL HG11 H 1 0.761 0.02 . . . . . . . . . . 5683 1 911 . 1 1 80 80 VAL HG12 H 1 0.761 0.02 . . . . . . . . . . 5683 1 912 . 1 1 80 80 VAL HG13 H 1 0.761 0.02 . . . . . . . . . . 5683 1 913 . 1 1 80 80 VAL HG21 H 1 0.801 0.02 . . . . . . . . . . 5683 1 914 . 1 1 80 80 VAL HG22 H 1 0.801 0.02 . . . . . . . . . . 5683 1 915 . 1 1 80 80 VAL HG23 H 1 0.801 0.02 . . . . . . . . . . 5683 1 916 . 1 1 80 80 VAL CG1 C 13 19.363 0.2 . . . . . . . . . . 5683 1 917 . 1 1 80 80 VAL CG2 C 13 22.696 0.2 . . . . . . . . . . 5683 1 918 . 1 1 80 80 VAL C C 13 174.174 0.2 . . . . . . . . . . 5683 1 919 . 1 1 81 81 ASN N N 15 120.273 0.2 . . . . . . . . . . 5683 1 920 . 1 1 81 81 ASN H H 1 7.083 0.02 . . . . . . . . . . 5683 1 921 . 1 1 81 81 ASN CA C 13 55.657 0.2 . . . . . . . . . . 5683 1 922 . 1 1 81 81 ASN HA H 1 4.779 0.02 . . . . . . . . . . 5683 1 923 . 1 1 81 81 ASN CB C 13 38.229 0.2 . . . . . . . . . . 5683 1 924 . 1 1 81 81 ASN HB2 H 1 2.777 0.02 . . . . . . . . . . 5683 1 925 . 1 1 81 81 ASN HB3 H 1 3.082 0.02 . . . . . . . . . . 5683 1 926 . 1 1 81 81 ASN C C 13 172.777 0.2 . . . . . . . . . . 5683 1 927 . 1 1 82 82 GLY N N 15 118.356 0.2 . . . . . . . . . . 5683 1 928 . 1 1 82 82 GLY H H 1 9.781 0.02 . . . . . . . . . . 5683 1 929 . 1 1 82 82 GLY CA C 13 44.634 0.2 . . . . . . . . . . 5683 1 930 . 1 1 82 82 GLY HA2 H 1 3.268 0.02 . . . . . . . . . . 5683 1 931 . 1 1 82 82 GLY HA3 H 1 4.227 0.02 . . . . . . . . . . 5683 1 932 . 1 1 82 82 GLY C C 13 172.748 0.2 . . . . . . . . . . 5683 1 933 . 1 1 83 83 ALA N N 15 122.440 0.2 . . . . . . . . . . 5683 1 934 . 1 1 83 83 ALA H H 1 8.227 0.02 . . . . . . . . . . 5683 1 935 . 1 1 83 83 ALA CA C 13 51.144 0.2 . . . . . . . . . . 5683 1 936 . 1 1 83 83 ALA HA H 1 4.550 0.02 . . . . . . . . . . 5683 1 937 . 1 1 83 83 ALA HB1 H 1 1.380 0.02 . . . . . . . . . . 5683 1 938 . 1 1 83 83 ALA HB2 H 1 1.380 0.02 . . . . . . . . . . 5683 1 939 . 1 1 83 83 ALA HB3 H 1 1.380 0.02 . . . . . . . . . . 5683 1 940 . 1 1 83 83 ALA CB C 13 20.283 0.2 . . . . . . . . . . 5683 1 941 . 1 1 83 83 ALA C C 13 173.181 0.2 . . . . . . . . . . 5683 1 942 . 1 1 84 84 GLU N N 15 115.937 0.2 . . . . . . . . . . 5683 1 943 . 1 1 84 84 GLU H H 1 7.922 0.02 . . . . . . . . . . 5683 1 944 . 1 1 84 84 GLU CA C 13 52.893 0.2 . . . . . . . . . . 5683 1 945 . 1 1 84 84 GLU HA H 1 4.729 0.02 . . . . . . . . . . 5683 1 946 . 1 1 84 84 GLU CB C 13 34.728 0.2 . . . . . . . . . . 5683 1 947 . 1 1 84 84 GLU HB2 H 1 1.807 0.02 . . . . . . . . . . 5683 1 948 . 1 1 84 84 GLU CG C 13 37.549 0.2 . . . . . . . . . . 5683 1 949 . 1 1 84 84 GLU HG2 H 1 1.553 0.02 . . . . . . . . . . 5683 1 950 . 1 1 84 84 GLU HG3 H 1 1.614 0.02 . . . . . . . . . . 5683 1 951 . 1 1 84 84 GLU C C 13 174.284 0.2 . . . . . . . . . . 5683 1 952 . 1 1 85 85 LEU N N 15 130.245 0.2 . . . . . . . . . . 5683 1 953 . 1 1 85 85 LEU H H 1 8.696 0.02 . . . . . . . . . . 5683 1 954 . 1 1 85 85 LEU CA C 13 53.596 0.2 . . . . . . . . . . 5683 1 955 . 1 1 85 85 LEU HA H 1 5.064 0.02 . . . . . . . . . . 5683 1 956 . 1 1 85 85 LEU CB C 13 44.470 0.2 . . . . . . . . . . 5683 1 957 . 1 1 85 85 LEU HB2 H 1 1.304 0.02 . . . . . . . . . . 5683 1 958 . 1 1 85 85 LEU HB3 H 1 1.984 0.02 . . . . . . . . . . 5683 1 959 . 1 1 85 85 LEU CG C 13 27.322 0.2 . . . . . . . . . . 5683 1 960 . 1 1 85 85 LEU HG H 1 1.548 0.02 . . . . . . . . . . 5683 1 961 . 1 1 85 85 LEU HD11 H 1 0.766 0.02 . . . . . . . . . . 5683 1 962 . 1 1 85 85 LEU HD12 H 1 0.766 0.02 . . . . . . . . . . 5683 1 963 . 1 1 85 85 LEU HD13 H 1 0.766 0.02 . . . . . . . . . . 5683 1 964 . 1 1 85 85 LEU HD21 H 1 1.055 0.02 . . . . . . . . . . 5683 1 965 . 1 1 85 85 LEU HD22 H 1 1.055 0.02 . . . . . . . . . . 5683 1 966 . 1 1 85 85 LEU HD23 H 1 1.055 0.02 . . . . . . . . . . 5683 1 967 . 1 1 85 85 LEU CD1 C 13 26.016 0.2 . . . . . . . . . . 5683 1 968 . 1 1 85 85 LEU CD2 C 13 24.488 0.2 . . . . . . . . . . 5683 1 969 . 1 1 85 85 LEU C C 13 172.676 0.2 . . . . . . . . . . 5683 1 970 . 1 1 86 86 ASP N N 15 127.202 0.2 . . . . . . . . . . 5683 1 971 . 1 1 86 86 ASP H H 1 9.237 0.02 . . . . . . . . . . 5683 1 972 . 1 1 86 86 ASP CA C 13 50.509 0.2 . . . . . . . . . . 5683 1 973 . 1 1 86 86 ASP HA H 1 5.480 0.02 . . . . . . . . . . 5683 1 974 . 1 1 86 86 ASP CB C 13 45.506 0.2 . . . . . . . . . . 5683 1 975 . 1 1 86 86 ASP HB2 H 1 2.518 0.02 . . . . . . . . . . 5683 1 976 . 1 1 86 86 ASP HB3 H 1 2.440 0.02 . . . . . . . . . . 5683 1 977 . 1 1 86 86 ASP C C 13 175.488 0.2 . . . . . . . . . . 5683 1 978 . 1 1 87 87 TYR N N 15 123.817 0.2 . . . . . . . . . . 5683 1 979 . 1 1 87 87 TYR H H 1 8.706 0.02 . . . . . . . . . . 5683 1 980 . 1 1 87 87 TYR CA C 13 57.295 0.2 . . . . . . . . . . 5683 1 981 . 1 1 87 87 TYR HA H 1 4.563 0.02 . . . . . . . . . . 5683 1 982 . 1 1 87 87 TYR CB C 13 41.435 0.2 . . . . . . . . . . 5683 1 983 . 1 1 87 87 TYR HB2 H 1 2.091 0.02 . . . . . . . . . . 5683 1 984 . 1 1 87 87 TYR HB3 H 1 2.260 0.02 . . . . . . . . . . 5683 1 985 . 1 1 87 87 TYR HD1 H 1 5.595 0.02 . . . . . . . . . . 5683 1 986 . 1 1 87 87 TYR HE1 H 1 6.220 0.02 . . . . . . . . . . 5683 1 987 . 1 1 87 87 TYR CD1 C 13 131.868 0.2 . . . . . . . . . . 5683 1 988 . 1 1 87 87 TYR CE1 C 13 117.267 0.2 . . . . . . . . . . 5683 1 989 . 1 1 87 87 TYR C C 13 176.299 0.2 . . . . . . . . . . 5683 1 990 . 1 1 88 88 VAL N N 15 126.007 0.2 . . . . . . . . . . 5683 1 991 . 1 1 88 88 VAL H H 1 7.965 0.02 . . . . . . . . . . 5683 1 992 . 1 1 88 88 VAL CA C 13 60.043 0.2 . . . . . . . . . . 5683 1 993 . 1 1 88 88 VAL HA H 1 4.058 0.02 . . . . . . . . . . 5683 1 994 . 1 1 88 88 VAL CB C 13 34.355 0.2 . . . . . . . . . . 5683 1 995 . 1 1 88 88 VAL HB H 1 1.715 0.02 . . . . . . . . . . 5683 1 996 . 1 1 88 88 VAL HG11 H 1 0.711 0.02 . . . . . . . . . . 5683 1 997 . 1 1 88 88 VAL HG12 H 1 0.711 0.02 . . . . . . . . . . 5683 1 998 . 1 1 88 88 VAL HG13 H 1 0.711 0.02 . . . . . . . . . . 5683 1 999 . 1 1 88 88 VAL HG21 H 1 0.657 0.02 . . . . . . . . . . 5683 1 1000 . 1 1 88 88 VAL HG22 H 1 0.657 0.02 . . . . . . . . . . 5683 1 1001 . 1 1 88 88 VAL HG23 H 1 0.657 0.02 . . . . . . . . . . 5683 1 1002 . 1 1 88 88 VAL CG1 C 13 20.988 0.2 . . . . . . . . . . 5683 1 1003 . 1 1 88 88 VAL CG2 C 13 20.223 0.2 . . . . . . . . . . 5683 1 1004 . 1 1 88 88 VAL C C 13 172.440 0.2 . . . . . . . . . . 5683 1 1005 . 1 1 89 89 VAL N N 15 124.789 0.2 . . . . . . . . . . 5683 1 1006 . 1 1 89 89 VAL H H 1 8.258 0.02 . . . . . . . . . . 5683 1 1007 . 1 1 89 89 VAL CA C 13 61.946 0.2 . . . . . . . . . . 5683 1 1008 . 1 1 89 89 VAL HA H 1 4.046 0.02 . . . . . . . . . . 5683 1 1009 . 1 1 89 89 VAL CB C 13 32.409 0.2 . . . . . . . . . . 5683 1 1010 . 1 1 89 89 VAL HB H 1 1.905 0.02 . . . . . . . . . . 5683 1 1011 . 1 1 89 89 VAL HG11 H 1 0.888 0.02 . . . . . . . . . . 5683 1 1012 . 1 1 89 89 VAL HG12 H 1 0.888 0.02 . . . . . . . . . . 5683 1 1013 . 1 1 89 89 VAL HG13 H 1 0.888 0.02 . . . . . . . . . . 5683 1 1014 . 1 1 89 89 VAL HG21 H 1 0.832 0.02 . . . . . . . . . . 5683 1 1015 . 1 1 89 89 VAL HG22 H 1 0.832 0.02 . . . . . . . . . . 5683 1 1016 . 1 1 89 89 VAL HG23 H 1 0.832 0.02 . . . . . . . . . . 5683 1 1017 . 1 1 89 89 VAL CG1 C 13 20.871 0.2 . . . . . . . . . . 5683 1 1018 . 1 1 89 89 VAL CG2 C 13 20.820 0.2 . . . . . . . . . . 5683 1 1019 . 1 1 89 89 VAL C C 13 176.347 0.2 . . . . . . . . . . 5683 1 1020 . 1 1 90 90 ASP N N 15 125.340 0.2 . . . . . . . . . . 5683 1 1021 . 1 1 90 90 ASP H H 1 8.027 0.02 . . . . . . . . . . 5683 1 1022 . 1 1 90 90 ASP CA C 13 52.526 0.2 . . . . . . . . . . 5683 1 1023 . 1 1 90 90 ASP HA H 1 4.631 0.02 . . . . . . . . . . 5683 1 1024 . 1 1 90 90 ASP CB C 13 41.947 0.2 . . . . . . . . . . 5683 1 1025 . 1 1 90 90 ASP HB2 H 1 2.566 0.02 . . . . . . . . . . 5683 1 1026 . 1 1 90 90 ASP HB3 H 1 2.828 0.02 . . . . . . . . . . 5683 1 1027 . 1 1 90 90 ASP C C 13 172.937 0.2 . . . . . . . . . . 5683 1 1028 . 1 1 91 91 PHE N N 15 119.356 0.2 . . . . . . . . . . 5683 1 1029 . 1 1 91 91 PHE H H 1 8.205 0.02 . . . . . . . . . . 5683 1 1030 . 1 1 91 91 PHE CA C 13 59.045 0.2 . . . . . . . . . . 5683 1 1031 . 1 1 91 91 PHE HA H 1 4.412 0.02 . . . . . . . . . . 5683 1 1032 . 1 1 91 91 PHE CB C 13 38.305 0.2 . . . . . . . . . . 5683 1 1033 . 1 1 91 91 PHE HB2 H 1 3.084 0.02 . . . . . . . . . . 5683 1 1034 . 1 1 91 91 PHE HD1 H 1 7.201 0.02 . . . . . . . . . . 5683 1 1035 . 1 1 91 91 PHE HE1 H 1 7.284 0.02 . . . . . . . . . . 5683 1 1036 . 1 1 91 91 PHE CD1 C 13 131.451 0.2 . . . . . . . . . . 5683 1 1037 . 1 1 91 91 PHE CE1 C 13 129.572 0.2 . . . . . . . . . . 5683 1 1038 . 1 1 91 91 PHE CZ C 13 131.191 0.2 . . . . . . . . . . 5683 1 1039 . 1 1 91 91 PHE HZ H 1 7.339 0.02 . . . . . . . . . . 5683 1 1040 . 1 1 91 91 PHE C C 13 177.984 0.2 . . . . . . . . . . 5683 1 1041 . 1 1 92 92 MET N N 15 119.745 0.2 . . . . . . . . . . 5683 1 1042 . 1 1 92 92 MET H H 1 8.301 0.02 . . . . . . . . . . 5683 1 1043 . 1 1 92 92 MET CA C 13 54.766 0.2 . . . . . . . . . . 5683 1 1044 . 1 1 92 92 MET HA H 1 4.329 0.02 . . . . . . . . . . 5683 1 1045 . 1 1 92 92 MET CB C 13 31.504 0.2 . . . . . . . . . . 5683 1 1046 . 1 1 92 92 MET HB2 H 1 1.856 0.02 . . . . . . . . . . 5683 1 1047 . 1 1 92 92 MET HB3 H 1 2.010 0.02 . . . . . . . . . . 5683 1 1048 . 1 1 92 92 MET CG C 13 31.745 0.2 . . . . . . . . . . 5683 1 1049 . 1 1 92 92 MET HG2 H 1 2.158 0.02 . . . . . . . . . . 5683 1 1050 . 1 1 92 92 MET C C 13 175.800 0.2 . . . . . . . . . . 5683 1 1051 . 1 1 93 93 GLY N N 15 110.241 0.2 . . . . . . . . . . 5683 1 1052 . 1 1 93 93 GLY H H 1 8.029 0.02 . . . . . . . . . . 5683 1 1053 . 1 1 93 93 GLY CA C 13 44.931 0.2 . . . . . . . . . . 5683 1 1054 . 1 1 93 93 GLY HA2 H 1 4.306 0.02 . . . . . . . . . . 5683 1 1055 . 1 1 93 93 GLY HA3 H 1 3.725 0.02 . . . . . . . . . . 5683 1 1056 . 1 1 93 93 GLY C C 13 172.763 0.2 . . . . . . . . . . 5683 1 1057 . 1 1 94 94 GLY N N 15 110.981 0.2 . . . . . . . . . . 5683 1 1058 . 1 1 94 94 GLY H H 1 8.233 0.02 . . . . . . . . . . 5683 1 1059 . 1 1 94 94 GLY CA C 13 44.536 0.2 . . . . . . . . . . 5683 1 1060 . 1 1 94 94 GLY HA2 H 1 4.222 0.02 . . . . . . . . . . 5683 1 1061 . 1 1 94 94 GLY HA3 H 1 3.896 0.02 . . . . . . . . . . 5683 1 1062 . 1 1 94 94 GLY C C 13 174.082 0.2 . . . . . . . . . . 5683 1 1063 . 1 1 95 95 GLY N N 15 108.699 0.2 . . . . . . . . . . 5683 1 1064 . 1 1 95 95 GLY H H 1 7.517 0.02 . . . . . . . . . . 5683 1 1065 . 1 1 95 95 GLY CA C 13 44.826 0.2 . . . . . . . . . . 5683 1 1066 . 1 1 95 95 GLY HA2 H 1 3.919 0.02 . . . . . . . . . . 5683 1 1067 . 1 1 95 95 GLY HA3 H 1 3.691 0.02 . . . . . . . . . . 5683 1 1068 . 1 1 96 96 PHE N N 15 119.998 0.2 . . . . . . . . . . 5683 1 1069 . 1 1 96 96 PHE H H 1 8.723 0.02 . . . . . . . . . . 5683 1 1070 . 1 1 96 96 PHE CA C 13 58.476 0.2 . . . . . . . . . . 5683 1 1071 . 1 1 96 96 PHE HA H 1 5.220 0.02 . . . . . . . . . . 5683 1 1072 . 1 1 96 96 PHE CB C 13 40.496 0.2 . . . . . . . . . . 5683 1 1073 . 1 1 96 96 PHE HB2 H 1 2.948 0.02 . . . . . . . . . . 5683 1 1074 . 1 1 96 96 PHE HD1 H 1 7.389 0.02 . . . . . . . . . . 5683 1 1075 . 1 1 96 96 PHE HE1 H 1 7.320 0.02 . . . . . . . . . . 5683 1 1076 . 1 1 96 96 PHE CD1 C 13 132.163 0.2 . . . . . . . . . . 5683 1 1077 . 1 1 96 96 PHE CE1 C 13 131.515 0.2 . . . . . . . . . . 5683 1 1078 . 1 1 96 96 PHE CZ C 13 132.487 0.2 . . . . . . . . . . 5683 1 1079 . 1 1 96 96 PHE HZ H 1 7.450 0.02 . . . . . . . . . . 5683 1 1080 . 1 1 96 96 PHE C C 13 173.560 0.2 . . . . . . . . . . 5683 1 1081 . 1 1 97 97 THR N N 15 116.142 0.2 . . . . . . . . . . 5683 1 1082 . 1 1 97 97 THR H H 1 8.807 0.02 . . . . . . . . . . 5683 1 1083 . 1 1 97 97 THR CA C 13 59.550 0.2 . . . . . . . . . . 5683 1 1084 . 1 1 97 97 THR HA H 1 4.958 0.02 . . . . . . . . . . 5683 1 1085 . 1 1 97 97 THR CB C 13 70.625 0.2 . . . . . . . . . . 5683 1 1086 . 1 1 97 97 THR HB H 1 3.829 0.02 . . . . . . . . . . 5683 1 1087 . 1 1 97 97 THR HG21 H 1 0.867 0.02 . . . . . . . . . . 5683 1 1088 . 1 1 97 97 THR HG22 H 1 0.867 0.02 . . . . . . . . . . 5683 1 1089 . 1 1 97 97 THR HG23 H 1 0.867 0.02 . . . . . . . . . . 5683 1 1090 . 1 1 97 97 THR CG2 C 13 20.119 0.2 . . . . . . . . . . 5683 1 1091 . 1 1 98 98 ILE H H 1 8.520 0.02 . . . . . . . . . . 5683 1 1092 . 1 1 98 98 ILE CA C 13 58.976 0.2 . . . . . . . . . . 5683 1 1093 . 1 1 98 98 ILE HA H 1 5.075 0.02 . . . . . . . . . . 5683 1 1094 . 1 1 98 98 ILE CB C 13 40.103 0.2 . . . . . . . . . . 5683 1 1095 . 1 1 98 98 ILE HB H 1 1.300 0.02 . . . . . . . . . . 5683 1 1096 . 1 1 98 98 ILE HG21 H 1 0.400 0.02 . . . . . . . . . . 5683 1 1097 . 1 1 98 98 ILE HG22 H 1 0.400 0.02 . . . . . . . . . . 5683 1 1098 . 1 1 98 98 ILE HG23 H 1 0.400 0.02 . . . . . . . . . . 5683 1 1099 . 1 1 98 98 ILE CG2 C 13 16.915 0.2 . . . . . . . . . . 5683 1 1100 . 1 1 98 98 ILE CG1 C 13 29.164 0.2 . . . . . . . . . . 5683 1 1101 . 1 1 98 98 ILE HG12 H 1 0.717 0.02 . . . . . . . . . . 5683 1 1102 . 1 1 98 98 ILE HG13 H 1 1.321 0.02 . . . . . . . . . . 5683 1 1103 . 1 1 98 98 ILE HD11 H 1 0.425 0.02 . . . . . . . . . . 5683 1 1104 . 1 1 98 98 ILE HD12 H 1 0.425 0.02 . . . . . . . . . . 5683 1 1105 . 1 1 98 98 ILE HD13 H 1 0.425 0.02 . . . . . . . . . . 5683 1 1106 . 1 1 98 98 ILE CD1 C 13 12.382 0.2 . . . . . . . . . . 5683 1 1107 . 1 1 99 99 ARG N N 15 129.536 0.2 . . . . . . . . . . 5683 1 1108 . 1 1 99 99 ARG H H 1 8.947 0.02 . . . . . . . . . . 5683 1 1109 . 1 1 99 99 ARG CA C 13 55.015 0.2 . . . . . . . . . . 5683 1 1110 . 1 1 99 99 ARG HA H 1 4.697 0.02 . . . . . . . . . . 5683 1 1111 . 1 1 99 99 ARG CB C 13 31.191 0.2 . . . . . . . . . . 5683 1 1112 . 1 1 99 99 ARG HB2 H 1 1.705 0.02 . . . . . . . . . . 5683 1 1113 . 1 1 99 99 ARG HB3 H 1 1.808 0.02 . . . . . . . . . . 5683 1 1114 . 1 1 99 99 ARG CG C 13 27.720 0.2 . . . . . . . . . . 5683 1 1115 . 1 1 99 99 ARG HG2 H 1 1.456 0.02 . . . . . . . . . . 5683 1 1116 . 1 1 99 99 ARG HG3 H 1 1.480 0.02 . . . . . . . . . . 5683 1 1117 . 1 1 99 99 ARG CD C 13 43.032 0.2 . . . . . . . . . . 5683 1 1118 . 1 1 99 99 ARG HD2 H 1 3.117 0.02 . . . . . . . . . . 5683 1 1119 . 1 1 99 99 ARG HD3 H 1 3.143 0.02 . . . . . . . . . . 5683 1 1120 . 1 1 100 100 ASN CA C 13 49.020 0.2 . . . . . . . . . . 5683 1 1121 . 1 1 100 100 ASN HA H 1 5.156 0.02 . . . . . . . . . . 5683 1 1122 . 1 1 100 100 ASN CB C 13 40.330 0.2 . . . . . . . . . . 5683 1 1123 . 1 1 100 100 ASN HB2 H 1 2.464 0.02 . . . . . . . . . . 5683 1 1124 . 1 1 100 100 ASN HB3 H 1 3.336 0.02 . . . . . . . . . . 5683 1 1125 . 1 1 101 101 PRO CD C 13 50.621 0.2 . . . . . . . . . . 5683 1 1126 . 1 1 101 101 PRO CA C 13 63.557 0.2 . . . . . . . . . . 5683 1 1127 . 1 1 101 101 PRO HA H 1 4.455 0.02 . . . . . . . . . . 5683 1 1128 . 1 1 101 101 PRO CB C 13 31.566 0.2 . . . . . . . . . . 5683 1 1129 . 1 1 101 101 PRO HB2 H 1 2.015 0.02 . . . . . . . . . . 5683 1 1130 . 1 1 101 101 PRO HB3 H 1 2.272 0.02 . . . . . . . . . . 5683 1 1131 . 1 1 101 101 PRO CG C 13 26.250 0.2 . . . . . . . . . . 5683 1 1132 . 1 1 101 101 PRO HG2 H 1 1.929 0.02 . . . . . . . . . . 5683 1 1133 . 1 1 101 101 PRO HD2 H 1 3.651 0.02 . . . . . . . . . . 5683 1 1134 . 1 1 101 101 PRO HD3 H 1 3.769 0.02 . . . . . . . . . . 5683 1 1135 . 1 1 101 101 PRO C C 13 174.697 0.2 . . . . . . . . . . 5683 1 1136 . 1 1 102 102 ASN N N 15 115.375 0.2 . . . . . . . . . . 5683 1 1137 . 1 1 102 102 ASN H H 1 7.941 0.02 . . . . . . . . . . 5683 1 1138 . 1 1 102 102 ASN CA C 13 53.001 0.2 . . . . . . . . . . 5683 1 1139 . 1 1 102 102 ASN HA H 1 4.641 0.02 . . . . . . . . . . 5683 1 1140 . 1 1 102 102 ASN CB C 13 38.774 0.2 . . . . . . . . . . 5683 1 1141 . 1 1 102 102 ASN HB2 H 1 2.772 0.02 . . . . . . . . . . 5683 1 1142 . 1 1 102 102 ASN HB3 H 1 2.916 0.02 . . . . . . . . . . 5683 1 1143 . 1 1 102 102 ASN C C 13 174.772 0.2 . . . . . . . . . . 5683 1 1144 . 1 1 103 103 ALA N N 15 122.618 0.2 . . . . . . . . . . 5683 1 1145 . 1 1 103 103 ALA H H 1 7.764 0.02 . . . . . . . . . . 5683 1 1146 . 1 1 103 103 ALA CA C 13 51.956 0.2 . . . . . . . . . . 5683 1 1147 . 1 1 103 103 ALA HA H 1 4.501 0.02 . . . . . . . . . . 5683 1 1148 . 1 1 103 103 ALA HB1 H 1 1.490 0.02 . . . . . . . . . . 5683 1 1149 . 1 1 103 103 ALA HB2 H 1 1.490 0.02 . . . . . . . . . . 5683 1 1150 . 1 1 103 103 ALA HB3 H 1 1.490 0.02 . . . . . . . . . . 5683 1 1151 . 1 1 103 103 ALA CB C 13 19.515 0.2 . . . . . . . . . . 5683 1 1152 . 1 1 103 103 ALA C C 13 174.202 0.2 . . . . . . . . . . 5683 1 1153 . 1 1 104 104 THR N N 15 114.786 0.2 . . . . . . . . . . 5683 1 1154 . 1 1 104 104 THR H H 1 8.206 0.02 . . . . . . . . . . 5683 1 1155 . 1 1 104 104 THR CA C 13 61.754 0.2 . . . . . . . . . . 5683 1 1156 . 1 1 104 104 THR HA H 1 4.368 0.02 . . . . . . . . . . 5683 1 1157 . 1 1 104 104 THR CB C 13 69.740 0.2 . . . . . . . . . . 5683 1 1158 . 1 1 104 104 THR HB H 1 4.273 0.02 . . . . . . . . . . 5683 1 1159 . 1 1 104 104 THR HG21 H 1 1.212 0.02 . . . . . . . . . . 5683 1 1160 . 1 1 104 104 THR HG22 H 1 1.212 0.02 . . . . . . . . . . 5683 1 1161 . 1 1 104 104 THR HG23 H 1 1.212 0.02 . . . . . . . . . . 5683 1 1162 . 1 1 104 104 THR CG2 C 13 21.418 0.2 . . . . . . . . . . 5683 1 1163 . 1 1 104 104 THR C C 13 174.975 0.2 . . . . . . . . . . 5683 1 1164 . 1 1 105 105 GLY N N 15 111.284 0.2 . . . . . . . . . . 5683 1 1165 . 1 1 105 105 GLY H H 1 8.431 0.02 . . . . . . . . . . 5683 1 1166 . 1 1 105 105 GLY CA C 13 45.105 0.2 . . . . . . . . . . 5683 1 1167 . 1 1 105 105 GLY HA3 H 1 4.036 0.02 . . . . . . . . . . 5683 1 1168 . 1 1 105 105 GLY C C 13 173.476 0.2 . . . . . . . . . . 5683 1 1169 . 1 1 106 106 SER N N 15 116.860 0.2 . . . . . . . . . . 5683 1 1170 . 1 1 106 106 SER H H 1 8.404 0.02 . . . . . . . . . . 5683 1 1171 . 1 1 106 106 SER CA C 13 58.325 0.2 . . . . . . . . . . 5683 1 1172 . 1 1 106 106 SER HA H 1 4.521 0.02 . . . . . . . . . . 5683 1 1173 . 1 1 106 106 SER CB C 13 63.466 0.2 . . . . . . . . . . 5683 1 1174 . 1 1 106 106 SER HB2 H 1 3.906 0.02 . . . . . . . . . . 5683 1 1175 . 1 1 106 106 SER HB3 H 1 3.940 0.02 . . . . . . . . . . 5683 1 1176 . 1 1 106 106 SER C C 13 172.524 0.2 . . . . . . . . . . 5683 1 1177 . 1 1 107 107 CYS N N 15 120.878 0.2 . . . . . . . . . . 5683 1 1178 . 1 1 107 107 CYS H H 1 8.446 0.02 . . . . . . . . . . 5683 1 1179 . 1 1 107 107 CYS CA C 13 58.426 0.2 . . . . . . . . . . 5683 1 1180 . 1 1 107 107 CYS HA H 1 4.566 0.02 . . . . . . . . . . 5683 1 1181 . 1 1 107 107 CYS CB C 13 27.992 0.2 . . . . . . . . . . 5683 1 1182 . 1 1 107 107 CYS HB2 H 1 2.946 0.02 . . . . . . . . . . 5683 1 1183 . 1 1 107 107 CYS C C 13 176.581 0.2 . . . . . . . . . . 5683 1 1184 . 1 1 108 108 GLY N N 15 112.769 0.2 . . . . . . . . . . 5683 1 1185 . 1 1 108 108 GLY H H 1 8.443 0.02 . . . . . . . . . . 5683 1 1186 . 1 1 108 108 GLY CA C 13 45.426 0.2 . . . . . . . . . . 5683 1 1187 . 1 1 108 108 GLY HA3 H 1 4.033 0.02 . . . . . . . . . . 5683 1 1188 . 1 1 108 108 GLY C C 13 177.794 0.2 . . . . . . . . . . 5683 1 1189 . 1 1 109 109 CYS N N 15 119.701 0.2 . . . . . . . . . . 5683 1 1190 . 1 1 109 109 CYS H H 1 8.287 0.02 . . . . . . . . . . 5683 1 1191 . 1 1 109 109 CYS CA C 13 58.396 0.2 . . . . . . . . . . 5683 1 1192 . 1 1 109 109 CYS HA H 1 4.588 0.02 . . . . . . . . . . 5683 1 1193 . 1 1 109 109 CYS CB C 13 27.956 0.2 . . . . . . . . . . 5683 1 1194 . 1 1 109 109 CYS HB2 H 1 2.945 0.02 . . . . . . . . . . 5683 1 1195 . 1 1 109 109 CYS C C 13 175.722 0.2 . . . . . . . . . . 5683 1 1196 . 1 1 110 110 GLY N N 15 113.280 0.2 . . . . . . . . . . 5683 1 1197 . 1 1 110 110 GLY H H 1 8.546 0.02 . . . . . . . . . . 5683 1 1198 . 1 1 110 110 GLY CA C 13 44.600 0.2 . . . . . . . . . . 5683 1 1199 . 1 1 110 110 GLY HA3 H 1 4.039 0.02 . . . . . . . . . . 5683 1 1200 . 1 1 110 110 GLY C C 13 172.002 0.2 . . . . . . . . . . 5683 1 1201 . 1 1 111 111 SER N N 15 115.266 0.2 . . . . . . . . . . 5683 1 1202 . 1 1 111 111 SER H H 1 8.219 0.02 . . . . . . . . . . 5683 1 1203 . 1 1 111 111 SER CA C 13 57.837 0.2 . . . . . . . . . . 5683 1 1204 . 1 1 111 111 SER HA H 1 4.651 0.02 . . . . . . . . . . 5683 1 1205 . 1 1 111 111 SER CB C 13 64.231 0.2 . . . . . . . . . . 5683 1 1206 . 1 1 111 111 SER HB2 H 1 3.879 0.02 . . . . . . . . . . 5683 1 1207 . 1 1 111 111 SER C C 13 177.139 0.2 . . . . . . . . . . 5683 1 1208 . 1 1 112 112 SER N N 15 118.162 0.2 . . . . . . . . . . 5683 1 1209 . 1 1 112 112 SER H H 1 8.298 0.02 . . . . . . . . . . 5683 1 1210 . 1 1 112 112 SER CA C 13 58.273 0.2 . . . . . . . . . . 5683 1 1211 . 1 1 112 112 SER HA H 1 4.707 0.02 . . . . . . . . . . 5683 1 1212 . 1 1 112 112 SER CB C 13 63.964 0.2 . . . . . . . . . . 5683 1 1213 . 1 1 112 112 SER HB2 H 1 3.898 0.02 . . . . . . . . . . 5683 1 1214 . 1 1 112 112 SER C C 13 176.482 0.2 . . . . . . . . . . 5683 1 1215 . 1 1 113 113 PHE N N 15 121.321 0.2 . . . . . . . . . . 5683 1 1216 . 1 1 113 113 PHE H H 1 8.408 0.02 . . . . . . . . . . 5683 1 1217 . 1 1 113 113 PHE CA C 13 56.998 0.2 . . . . . . . . . . 5683 1 1218 . 1 1 113 113 PHE HA H 1 4.929 0.02 . . . . . . . . . . 5683 1 1219 . 1 1 113 113 PHE CB C 13 40.294 0.2 . . . . . . . . . . 5683 1 1220 . 1 1 113 113 PHE HB2 H 1 2.974 0.02 . . . . . . . . . . 5683 1 1221 . 1 1 113 113 PHE HD1 H 1 7.137 0.02 . . . . . . . . . . 5683 1 1222 . 1 1 113 113 PHE HE1 H 1 7.337 0.02 . . . . . . . . . . 5683 1 1223 . 1 1 113 113 PHE C C 13 173.871 0.2 . . . . . . . . . . 5683 1 1224 . 1 1 114 114 SER N N 15 119.421 0.2 . . . . . . . . . . 5683 1 1225 . 1 1 114 114 SER H H 1 8.678 0.02 . . . . . . . . . . 5683 1 1226 . 1 1 114 114 SER CA C 13 58.238 0.2 . . . . . . . . . . 5683 1 1227 . 1 1 114 114 SER HA H 1 4.681 0.02 . . . . . . . . . . 5683 1 1228 . 1 1 114 114 SER CB C 13 63.573 0.2 . . . . . . . . . . 5683 1 1229 . 1 1 114 114 SER HB2 H 1 3.918 0.02 . . . . . . . . . . 5683 1 1230 . 1 1 115 115 CYS CA C 13 57.535 0.2 . . . . . . . . . . 5683 1 1231 . 1 1 115 115 CYS HA H 1 4.745 0.02 . . . . . . . . . . 5683 1 1232 . 1 1 115 115 CYS CB C 13 28.748 0.2 . . . . . . . . . . 5683 1 1233 . 1 1 115 115 CYS HB2 H 1 2.784 0.02 . . . . . . . . . . 5683 1 1234 . 1 1 115 115 CYS HB3 H 1 2.984 0.02 . . . . . . . . . . 5683 1 1235 . 1 1 115 115 CYS C C 13 173.585 0.2 . . . . . . . . . . 5683 1 1236 . 1 1 116 116 GLY N N 15 113.043 0.2 . . . . . . . . . . 5683 1 1237 . 1 1 116 116 GLY H H 1 8.619 0.02 . . . . . . . . . . 5683 1 1238 . 1 1 116 116 GLY CA C 13 44.746 0.2 . . . . . . . . . . 5683 1 1239 . 1 1 116 116 GLY HA2 H 1 4.385 0.02 . . . . . . . . . . 5683 1 1240 . 1 1 116 116 GLY HA3 H 1 3.944 0.02 . . . . . . . . . . 5683 1 stop_ save_