data_6079 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6079 _Entry.Title ; 1H, 13C and 15N resonance assignment of the reduced form of thioredoxin h1 from Poplar, a plant CPPC active site variant ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2004-01-14 _Entry.Accession_date 2004-01-15 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Nicolas Coudevylle . . . 6079 2 Aurelien Thureau . . . 6079 3 Christine Hemmerlin . . . 6079 4 Eric Gelhaye . . . 6079 5 Jean-Pierre Jacquot . . . 6079 6 Manh-Thong Cung . . . 6079 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6079 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 683 6079 '13C chemical shifts' 451 6079 '15N chemical shifts' 104 6079 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-05-04 . update author 'chemical shift table update' 6079 2 . . 2004-11-29 . original author 'Original release' 6079 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6079 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15557810 _Citation.Full_citation . _Citation.Title ; Letter to the Editor: 1H, 13C and 15N resonance assignment of the reduced form of thioredoxin h1 from Poplar, a CPPC active site variant ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 30 _Citation.Journal_issue 2 _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 229 _Citation.Page_last 230 _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 Nicolas Coudevylle . . . 6079 1 2 Aurelien Thureau . . . 6079 1 3 Christine Hemmerlin . . . 6079 1 4 Eric Gelhaye . . . 6079 1 5 Jean-Pierre Jacquot . . . 6079 1 6 Manh-Thong Cung . . . 6079 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID oxidoreductase 6079 1 thioredoxin 6079 1 'resonance assignment' 6079 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_popTrxh1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_popTrxh1 _Assembly.Entry_ID 6079 _Assembly.ID 1 _Assembly.Name 'thioredoxin h1 from poplar' _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 6079 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 popTrxh1 1 $popTrxh1 . . . native . . . . . 6079 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'thioredoxin h1 from poplar' system 6079 1 popTrxh1 abbreviation 6079 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_popTrxh1 _Entity.Sf_category entity _Entity.Sf_framecode popTrxh1 _Entity.Entry_ID 6079 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'thioredoxin h1 from poplar' _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 ; AEEGQVIACHTVDTWKEHFE KGKGSQKLIVVDFTASWCPP CKMIAPIFAELAKKFPNVTF LKVDVDELKAVAEEWNVEAM PTFIFLKDGKLVDKTVGADK DGLPTLVAKHATA ; _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 113 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1TI3 . "Solution Structure Of The Thioredoxin H1 From Poplar, A Cppc Active Site Variant" . . . . . 100.00 113 100.00 100.00 2.94e-74 . . . . 6079 1 2 no GB AAL99941 . "thioredoxin H [Populus tremula x Populus tremuloides]" . . . . . 100.00 114 100.00 100.00 2.49e-74 . . . . 6079 1 3 no GB ABK94440 . "unknown [Populus trichocarpa]" . . . . . 100.00 114 100.00 100.00 2.49e-74 . . . . 6079 1 4 no GB EEE94683 . "thioredoxin h family protein [Populus trichocarpa]" . . . . . 100.00 114 100.00 100.00 2.49e-74 . . . . 6079 1 5 no REF XP_002307687 . "thioredoxin h family protein [Populus trichocarpa]" . . . . . 100.00 114 100.00 100.00 2.49e-74 . . . . 6079 1 6 no REF XP_011048838 . "PREDICTED: thioredoxin H-type [Populus euphratica]" . . . . . 100.00 114 97.35 98.23 7.51e-73 . . . . 6079 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'thioredoxin h1 from poplar' common 6079 1 popTrxh1 abbreviation 6079 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 . ALA . 6079 1 2 . GLU . 6079 1 3 . GLU . 6079 1 4 . GLY . 6079 1 5 . GLN . 6079 1 6 . VAL . 6079 1 7 . ILE . 6079 1 8 . ALA . 6079 1 9 . CYS . 6079 1 10 . HIS . 6079 1 11 . THR . 6079 1 12 . VAL . 6079 1 13 . ASP . 6079 1 14 . THR . 6079 1 15 . TRP . 6079 1 16 . LYS . 6079 1 17 . GLU . 6079 1 18 . HIS . 6079 1 19 . PHE . 6079 1 20 . GLU . 6079 1 21 . LYS . 6079 1 22 . GLY . 6079 1 23 . LYS . 6079 1 24 . GLY . 6079 1 25 . SER . 6079 1 26 . GLN . 6079 1 27 . LYS . 6079 1 28 . LEU . 6079 1 29 . ILE . 6079 1 30 . VAL . 6079 1 31 . VAL . 6079 1 32 . ASP . 6079 1 33 . PHE . 6079 1 34 . THR . 6079 1 35 . ALA . 6079 1 36 . SER . 6079 1 37 . TRP . 6079 1 38 . CYS . 6079 1 39 . PRO . 6079 1 40 . PRO . 6079 1 41 . CYS . 6079 1 42 . LYS . 6079 1 43 . MET . 6079 1 44 . ILE . 6079 1 45 . ALA . 6079 1 46 . PRO . 6079 1 47 . ILE . 6079 1 48 . PHE . 6079 1 49 . ALA . 6079 1 50 . GLU . 6079 1 51 . LEU . 6079 1 52 . ALA . 6079 1 53 . LYS . 6079 1 54 . LYS . 6079 1 55 . PHE . 6079 1 56 . PRO . 6079 1 57 . ASN . 6079 1 58 . VAL . 6079 1 59 . THR . 6079 1 60 . PHE . 6079 1 61 . LEU . 6079 1 62 . LYS . 6079 1 63 . VAL . 6079 1 64 . ASP . 6079 1 65 . VAL . 6079 1 66 . ASP . 6079 1 67 . GLU . 6079 1 68 . LEU . 6079 1 69 . LYS . 6079 1 70 . ALA . 6079 1 71 . VAL . 6079 1 72 . ALA . 6079 1 73 . GLU . 6079 1 74 . GLU . 6079 1 75 . TRP . 6079 1 76 . ASN . 6079 1 77 . VAL . 6079 1 78 . GLU . 6079 1 79 . ALA . 6079 1 80 . MET . 6079 1 81 . PRO . 6079 1 82 . THR . 6079 1 83 . PHE . 6079 1 84 . ILE . 6079 1 85 . PHE . 6079 1 86 . LEU . 6079 1 87 . LYS . 6079 1 88 . ASP . 6079 1 89 . GLY . 6079 1 90 . LYS . 6079 1 91 . LEU . 6079 1 92 . VAL . 6079 1 93 . ASP . 6079 1 94 . LYS . 6079 1 95 . THR . 6079 1 96 . VAL . 6079 1 97 . GLY . 6079 1 98 . ALA . 6079 1 99 . ASP . 6079 1 100 . LYS . 6079 1 101 . ASP . 6079 1 102 . GLY . 6079 1 103 . LEU . 6079 1 104 . PRO . 6079 1 105 . THR . 6079 1 106 . LEU . 6079 1 107 . VAL . 6079 1 108 . ALA . 6079 1 109 . LYS . 6079 1 110 . HIS . 6079 1 111 . ALA . 6079 1 112 . THR . 6079 1 113 . ALA . 6079 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 . ALA 1 1 6079 1 . GLU 2 2 6079 1 . GLU 3 3 6079 1 . GLY 4 4 6079 1 . GLN 5 5 6079 1 . VAL 6 6 6079 1 . ILE 7 7 6079 1 . ALA 8 8 6079 1 . CYS 9 9 6079 1 . HIS 10 10 6079 1 . THR 11 11 6079 1 . VAL 12 12 6079 1 . ASP 13 13 6079 1 . THR 14 14 6079 1 . TRP 15 15 6079 1 . LYS 16 16 6079 1 . GLU 17 17 6079 1 . HIS 18 18 6079 1 . PHE 19 19 6079 1 . GLU 20 20 6079 1 . LYS 21 21 6079 1 . GLY 22 22 6079 1 . LYS 23 23 6079 1 . GLY 24 24 6079 1 . SER 25 25 6079 1 . GLN 26 26 6079 1 . LYS 27 27 6079 1 . LEU 28 28 6079 1 . ILE 29 29 6079 1 . VAL 30 30 6079 1 . VAL 31 31 6079 1 . ASP 32 32 6079 1 . PHE 33 33 6079 1 . THR 34 34 6079 1 . ALA 35 35 6079 1 . SER 36 36 6079 1 . TRP 37 37 6079 1 . CYS 38 38 6079 1 . PRO 39 39 6079 1 . PRO 40 40 6079 1 . CYS 41 41 6079 1 . LYS 42 42 6079 1 . MET 43 43 6079 1 . ILE 44 44 6079 1 . ALA 45 45 6079 1 . PRO 46 46 6079 1 . ILE 47 47 6079 1 . PHE 48 48 6079 1 . ALA 49 49 6079 1 . GLU 50 50 6079 1 . LEU 51 51 6079 1 . ALA 52 52 6079 1 . LYS 53 53 6079 1 . LYS 54 54 6079 1 . PHE 55 55 6079 1 . PRO 56 56 6079 1 . ASN 57 57 6079 1 . VAL 58 58 6079 1 . THR 59 59 6079 1 . PHE 60 60 6079 1 . LEU 61 61 6079 1 . LYS 62 62 6079 1 . VAL 63 63 6079 1 . ASP 64 64 6079 1 . VAL 65 65 6079 1 . ASP 66 66 6079 1 . GLU 67 67 6079 1 . LEU 68 68 6079 1 . LYS 69 69 6079 1 . ALA 70 70 6079 1 . VAL 71 71 6079 1 . ALA 72 72 6079 1 . GLU 73 73 6079 1 . GLU 74 74 6079 1 . TRP 75 75 6079 1 . ASN 76 76 6079 1 . VAL 77 77 6079 1 . GLU 78 78 6079 1 . ALA 79 79 6079 1 . MET 80 80 6079 1 . PRO 81 81 6079 1 . THR 82 82 6079 1 . PHE 83 83 6079 1 . ILE 84 84 6079 1 . PHE 85 85 6079 1 . LEU 86 86 6079 1 . LYS 87 87 6079 1 . ASP 88 88 6079 1 . GLY 89 89 6079 1 . LYS 90 90 6079 1 . LEU 91 91 6079 1 . VAL 92 92 6079 1 . ASP 93 93 6079 1 . LYS 94 94 6079 1 . THR 95 95 6079 1 . VAL 96 96 6079 1 . GLY 97 97 6079 1 . ALA 98 98 6079 1 . ASP 99 99 6079 1 . LYS 100 100 6079 1 . ASP 101 101 6079 1 . GLY 102 102 6079 1 . LEU 103 103 6079 1 . PRO 104 104 6079 1 . THR 105 105 6079 1 . LEU 106 106 6079 1 . VAL 107 107 6079 1 . ALA 108 108 6079 1 . LYS 109 109 6079 1 . HIS 110 110 6079 1 . ALA 111 111 6079 1 . THR 112 112 6079 1 . ALA 113 113 6079 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 6079 _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 $popTrxh1 . 3694 . . 'Populus trichocarpa' Poplar . . Eukaryota . Populus trichocarpa . . . . . . . . . . . . . . . . . . . . . 6079 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 6079 _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 $popTrxh1 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6079 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6079 _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 'thioredoxin h1 from poplar' '[U-98% 13C; U-98% 15N]' . . 1 $popTrxh1 . . 1.85 . . mM . . . . 6079 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 6079 _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 5.9 0.1 n/a 6079 1 temperature 298 1 K 6079 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 6079 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6079 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 600 . . . 6079 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 6079 _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 6079 _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 . . . . . . . . . 6079 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6079 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6079 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 6079 _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 . 6079 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 2 2 GLU C C 13 176.414 0.100 . 1 . . . . . . . . 6079 1 2 . 1 1 2 2 GLU CA C 13 57.159 0.100 . 1 . . . . . . . . 6079 1 3 . 1 1 2 2 GLU CB C 13 30.441 0.100 . 1 . . . . . . . . 6079 1 4 . 1 1 2 2 GLU HB2 H 1 2.921 0.010 . 1 . . . . . . . . 6079 1 5 . 1 1 2 2 GLU HB3 H 1 2.659 0.010 . 1 . . . . . . . . 6079 1 6 . 1 1 3 3 GLU H H 1 8.479 0.010 . 1 . . . . . . . . 6079 1 7 . 1 1 3 3 GLU N N 15 121.401 0.100 . 1 . . . . . . . . 6079 1 8 . 1 1 3 3 GLU C C 13 178.091 0.100 . 1 . . . . . . . . 6079 1 9 . 1 1 3 3 GLU CA C 13 57.410 0.100 . 1 . . . . . . . . 6079 1 10 . 1 1 3 3 GLU HA H 1 4.358 0.010 . 1 . . . . . . . . 6079 1 11 . 1 1 3 3 GLU CB C 13 31.134 0.100 . 1 . . . . . . . . 6079 1 12 . 1 1 3 3 GLU HB2 H 1 1.920 0.010 . 1 . . . . . . . . 6079 1 13 . 1 1 3 3 GLU HG2 H 1 2.325 0.010 . 1 . . . . . . . . 6079 1 14 . 1 1 4 4 GLY H H 1 8.640 0.010 . 1 . . . . . . . . 6079 1 15 . 1 1 4 4 GLY N N 15 110.453 0.100 . 1 . . . . . . . . 6079 1 16 . 1 1 4 4 GLY C C 13 173.681 0.100 . 1 . . . . . . . . 6079 1 17 . 1 1 4 4 GLY CA C 13 46.299 0.100 . 1 . . . . . . . . 6079 1 18 . 1 1 4 4 GLY HA2 H 1 3.957 0.010 . 1 . . . . . . . . 6079 1 19 . 1 1 4 4 GLY HA3 H 1 3.957 0.010 . 1 . . . . . . . . 6079 1 20 . 1 1 5 5 GLN H H 1 7.665 0.010 . 1 . . . . . . . . 6079 1 21 . 1 1 5 5 GLN N N 15 116.198 0.100 . 1 . . . . . . . . 6079 1 22 . 1 1 5 5 GLN C C 13 175.589 0.100 . 1 . . . . . . . . 6079 1 23 . 1 1 5 5 GLN CA C 13 54.702 0.100 . 1 . . . . . . . . 6079 1 24 . 1 1 5 5 GLN HA H 1 4.438 0.010 . 1 . . . . . . . . 6079 1 25 . 1 1 5 5 GLN CB C 13 32.165 0.100 . 1 . . . . . . . . 6079 1 26 . 1 1 5 5 GLN HB2 H 1 1.762 0.010 . 1 . . . . . . . . 6079 1 27 . 1 1 5 5 GLN HB3 H 1 1.735 0.010 . 1 . . . . . . . . 6079 1 28 . 1 1 5 5 GLN CG C 13 34.310 0.100 . 1 . . . . . . . . 6079 1 29 . 1 1 5 5 GLN HG2 H 1 2.153 0.010 . 1 . . . . . . . . 6079 1 30 . 1 1 6 6 VAL H H 1 8.347 0.010 . 1 . . . . . . . . 6079 1 31 . 1 1 6 6 VAL N N 15 122.670 0.100 . 1 . . . . . . . . 6079 1 32 . 1 1 6 6 VAL C C 13 176.505 0.100 . 1 . . . . . . . . 6079 1 33 . 1 1 6 6 VAL CA C 13 63.415 0.100 . 1 . . . . . . . . 6079 1 34 . 1 1 6 6 VAL HA H 1 3.864 0.010 . 1 . . . . . . . . 6079 1 35 . 1 1 6 6 VAL CB C 13 32.727 0.100 . 1 . . . . . . . . 6079 1 36 . 1 1 6 6 VAL HB H 1 1.908 0.010 . 1 . . . . . . . . 6079 1 37 . 1 1 6 6 VAL CG1 C 13 22.904 0.100 . 1 . . . . . . . . 6079 1 38 . 1 1 6 6 VAL HG11 H 1 0.796 0.010 . 1 . . . . . . . . 6079 1 39 . 1 1 6 6 VAL HG12 H 1 0.796 0.010 . 1 . . . . . . . . 6079 1 40 . 1 1 6 6 VAL HG13 H 1 0.796 0.010 . 1 . . . . . . . . 6079 1 41 . 1 1 6 6 VAL CG2 C 13 23.216 0.100 . 1 . . . . . . . . 6079 1 42 . 1 1 6 6 VAL HG21 H 1 0.682 0.010 . 1 . . . . . . . . 6079 1 43 . 1 1 6 6 VAL HG22 H 1 0.682 0.010 . 1 . . . . . . . . 6079 1 44 . 1 1 6 6 VAL HG23 H 1 0.682 0.010 . 1 . . . . . . . . 6079 1 45 . 1 1 7 7 ILE H H 1 8.859 0.010 . 1 . . . . . . . . 6079 1 46 . 1 1 7 7 ILE N N 15 131.459 0.100 . 1 . . . . . . . . 6079 1 47 . 1 1 7 7 ILE C C 13 175.481 0.100 . 1 . . . . . . . . 6079 1 48 . 1 1 7 7 ILE CA C 13 61.240 0.100 . 1 . . . . . . . . 6079 1 49 . 1 1 7 7 ILE HA H 1 4.030 0.010 . 1 . . . . . . . . 6079 1 50 . 1 1 7 7 ILE CB C 13 38.745 0.100 . 1 . . . . . . . . 6079 1 51 . 1 1 7 7 ILE HB H 1 1.701 0.010 . 1 . . . . . . . . 6079 1 52 . 1 1 7 7 ILE CG1 C 13 27.747 0.100 . 1 . . . . . . . . 6079 1 53 . 1 1 7 7 ILE HG12 H 1 1.378 0.010 . 1 . . . . . . . . 6079 1 54 . 1 1 7 7 ILE HG13 H 1 0.974 0.010 . 1 . . . . . . . . 6079 1 55 . 1 1 7 7 ILE CG2 C 13 19.966 0.100 . 1 . . . . . . . . 6079 1 56 . 1 1 7 7 ILE HG21 H 1 0.398 0.010 . 1 . . . . . . . . 6079 1 57 . 1 1 7 7 ILE HG22 H 1 0.398 0.010 . 1 . . . . . . . . 6079 1 58 . 1 1 7 7 ILE HG23 H 1 0.398 0.010 . 1 . . . . . . . . 6079 1 59 . 1 1 7 7 ILE CD1 C 13 13.841 0.100 . 1 . . . . . . . . 6079 1 60 . 1 1 7 7 ILE HD11 H 1 0.617 0.010 . 1 . . . . . . . . 6079 1 61 . 1 1 7 7 ILE HD12 H 1 0.617 0.010 . 1 . . . . . . . . 6079 1 62 . 1 1 7 7 ILE HD13 H 1 0.617 0.010 . 1 . . . . . . . . 6079 1 63 . 1 1 8 8 ALA H H 1 8.694 0.010 . 1 . . . . . . . . 6079 1 64 . 1 1 8 8 ALA N N 15 131.197 0.100 . 1 . . . . . . . . 6079 1 65 . 1 1 8 8 ALA C C 13 177.039 0.100 . 1 . . . . . . . . 6079 1 66 . 1 1 8 8 ALA CA C 13 51.751 0.100 . 1 . . . . . . . . 6079 1 67 . 1 1 8 8 ALA HA H 1 4.510 0.010 . 1 . . . . . . . . 6079 1 68 . 1 1 8 8 ALA CB C 13 19.542 0.100 . 1 . . . . . . . . 6079 1 69 . 1 1 8 8 ALA HB1 H 1 1.101 0.010 . 1 . . . . . . . . 6079 1 70 . 1 1 8 8 ALA HB2 H 1 1.101 0.010 . 1 . . . . . . . . 6079 1 71 . 1 1 8 8 ALA HB3 H 1 1.101 0.010 . 1 . . . . . . . . 6079 1 72 . 1 1 9 9 CYS H H 1 7.938 0.010 . 1 . . . . . . . . 6079 1 73 . 1 1 9 9 CYS N N 15 121.479 0.100 . 1 . . . . . . . . 6079 1 74 . 1 1 9 9 CYS C C 13 174.778 0.100 . 1 . . . . . . . . 6079 1 75 . 1 1 9 9 CYS CA C 13 58.190 0.100 . 1 . . . . . . . . 6079 1 76 . 1 1 9 9 CYS HA H 1 4.552 0.010 . 1 . . . . . . . . 6079 1 77 . 1 1 9 9 CYS CB C 13 28.370 0.100 . 1 . . . . . . . . 6079 1 78 . 1 1 9 9 CYS HB2 H 1 2.921 0.010 . 1 . . . . . . . . 6079 1 79 . 1 1 9 9 CYS HB3 H 1 2.659 0.010 . 1 . . . . . . . . 6079 1 80 . 1 1 10 10 HIS H H 1 9.110 0.010 . 1 . . . . . . . . 6079 1 81 . 1 1 10 10 HIS N N 15 120.867 0.100 . 1 . . . . . . . . 6079 1 82 . 1 1 10 10 HIS C C 13 173.831 0.100 . 1 . . . . . . . . 6079 1 83 . 1 1 10 10 HIS CA C 13 57.456 0.100 . 1 . . . . . . . . 6079 1 84 . 1 1 10 10 HIS HA H 1 4.677 0.010 . 1 . . . . . . . . 6079 1 85 . 1 1 10 10 HIS CB C 13 30.178 0.100 . 1 . . . . . . . . 6079 1 86 . 1 1 10 10 HIS HB2 H 1 3.390 0.010 . 1 . . . . . . . . 6079 1 87 . 1 1 10 10 HIS HB3 H 1 3.210 0.010 . 1 . . . . . . . . 6079 1 88 . 1 1 11 11 THR H H 1 7.305 0.010 . 1 . . . . . . . . 6079 1 89 . 1 1 11 11 THR N N 15 104.491 0.100 . 1 . . . . . . . . 6079 1 90 . 1 1 11 11 THR C C 13 175.478 0.100 . 1 . . . . . . . . 6079 1 91 . 1 1 11 11 THR CA C 13 59.134 0.100 . 1 . . . . . . . . 6079 1 92 . 1 1 11 11 THR HA H 1 4.851 0.010 . 1 . . . . . . . . 6079 1 93 . 1 1 11 11 THR CB C 13 73.249 0.100 . 1 . . . . . . . . 6079 1 94 . 1 1 11 11 THR HB H 1 4.655 0.010 . 1 . . . . . . . . 6079 1 95 . 1 1 11 11 THR CG2 C 13 22.122 0.100 . 1 . . . . . . . . 6079 1 96 . 1 1 11 11 THR HG21 H 1 1.244 0.010 . 1 . . . . . . . . 6079 1 97 . 1 1 11 11 THR HG22 H 1 1.244 0.010 . 1 . . . . . . . . 6079 1 98 . 1 1 11 11 THR HG23 H 1 1.244 0.010 . 1 . . . . . . . . 6079 1 99 . 1 1 12 12 VAL H H 1 9.240 0.010 . 1 . . . . . . . . 6079 1 100 . 1 1 12 12 VAL N N 15 122.669 0.100 . 1 . . . . . . . . 6079 1 101 . 1 1 12 12 VAL C C 13 177.822 0.100 . 1 . . . . . . . . 6079 1 102 . 1 1 12 12 VAL CA C 13 66.711 0.100 . 1 . . . . . . . . 6079 1 103 . 1 1 12 12 VAL HA H 1 3.828 0.010 . 1 . . . . . . . . 6079 1 104 . 1 1 12 12 VAL CB C 13 32.064 0.100 . 1 . . . . . . . . 6079 1 105 . 1 1 12 12 VAL HB H 1 2.141 0.010 . 1 . . . . . . . . 6079 1 106 . 1 1 12 12 VAL CG1 C 13 23.529 0.100 . 1 . . . . . . . . 6079 1 107 . 1 1 12 12 VAL HG11 H 1 1.073 0.010 . 1 . . . . . . . . 6079 1 108 . 1 1 12 12 VAL HG12 H 1 1.073 0.010 . 1 . . . . . . . . 6079 1 109 . 1 1 12 12 VAL HG13 H 1 1.073 0.010 . 1 . . . . . . . . 6079 1 110 . 1 1 12 12 VAL CG2 C 13 21.653 0.100 . 1 . . . . . . . . 6079 1 111 . 1 1 12 12 VAL HG21 H 1 1.049 0.010 . 1 . . . . . . . . 6079 1 112 . 1 1 12 12 VAL HG22 H 1 1.049 0.010 . 1 . . . . . . . . 6079 1 113 . 1 1 12 12 VAL HG23 H 1 1.049 0.010 . 1 . . . . . . . . 6079 1 114 . 1 1 13 13 ASP H H 1 8.230 0.010 . 1 . . . . . . . . 6079 1 115 . 1 1 13 13 ASP N N 15 119.154 0.100 . 1 . . . . . . . . 6079 1 116 . 1 1 13 13 ASP C C 13 179.463 0.100 . 1 . . . . . . . . 6079 1 117 . 1 1 13 13 ASP CA C 13 58.348 0.100 . 1 . . . . . . . . 6079 1 118 . 1 1 13 13 ASP HA H 1 4.418 0.010 . 1 . . . . . . . . 6079 1 119 . 1 1 13 13 ASP CB C 13 40.789 0.100 . 1 . . . . . . . . 6079 1 120 . 1 1 13 13 ASP HB2 H 1 2.737 0.010 . 1 . . . . . . . . 6079 1 121 . 1 1 13 13 ASP HB3 H 1 2.469 0.010 . 1 . . . . . . . . 6079 1 122 . 1 1 14 14 THR H H 1 7.967 0.010 . 1 . . . . . . . . 6079 1 123 . 1 1 14 14 THR N N 15 116.516 0.100 . 1 . . . . . . . . 6079 1 124 . 1 1 14 14 THR C C 13 177.714 0.100 . 1 . . . . . . . . 6079 1 125 . 1 1 14 14 THR CA C 13 66.905 0.100 . 1 . . . . . . . . 6079 1 126 . 1 1 14 14 THR HA H 1 4.234 0.010 . 1 . . . . . . . . 6079 1 127 . 1 1 14 14 THR CB C 13 69.592 0.100 . 1 . . . . . . . . 6079 1 128 . 1 1 14 14 THR HB H 1 4.241 0.010 . 1 . . . . . . . . 6079 1 129 . 1 1 14 14 THR CG2 C 13 23.841 0.100 . 1 . . . . . . . . 6079 1 130 . 1 1 14 14 THR HG21 H 1 1.519 0.010 . 1 . . . . . . . . 6079 1 131 . 1 1 14 14 THR HG22 H 1 1.519 0.010 . 1 . . . . . . . . 6079 1 132 . 1 1 14 14 THR HG23 H 1 1.519 0.010 . 1 . . . . . . . . 6079 1 133 . 1 1 15 15 TRP H H 1 7.791 0.010 . 1 . . . . . . . . 6079 1 134 . 1 1 15 15 TRP N N 15 123.196 0.100 . 1 . . . . . . . . 6079 1 135 . 1 1 15 15 TRP C C 13 176.973 0.100 . 1 . . . . . . . . 6079 1 136 . 1 1 15 15 TRP CA C 13 61.306 0.100 . 1 . . . . . . . . 6079 1 137 . 1 1 15 15 TRP HA H 1 4.558 0.010 . 1 . . . . . . . . 6079 1 138 . 1 1 15 15 TRP CB C 13 30.012 0.100 . 1 . . . . . . . . 6079 1 139 . 1 1 15 15 TRP HB2 H 1 3.528 0.010 . 1 . . . . . . . . 6079 1 140 . 1 1 15 15 TRP HB3 H 1 3.126 0.010 . 1 . . . . . . . . 6079 1 141 . 1 1 16 16 LYS H H 1 8.888 0.010 . 1 . . . . . . . . 6079 1 142 . 1 1 16 16 LYS N N 15 117.746 0.100 . 1 . . . . . . . . 6079 1 143 . 1 1 16 16 LYS C C 13 179.308 0.100 . 1 . . . . . . . . 6079 1 144 . 1 1 16 16 LYS CA C 13 60.867 0.100 . 1 . . . . . . . . 6079 1 145 . 1 1 16 16 LYS HA H 1 3.621 0.010 . 1 . . . . . . . . 6079 1 146 . 1 1 16 16 LYS CB C 13 33.138 0.100 . 1 . . . . . . . . 6079 1 147 . 1 1 16 16 LYS HB2 H 1 1.950 0.010 . 1 . . . . . . . . 6079 1 148 . 1 1 16 16 LYS HB3 H 1 1.869 0.010 . 1 . . . . . . . . 6079 1 149 . 1 1 16 16 LYS CG C 13 26.341 0.100 . 1 . . . . . . . . 6079 1 150 . 1 1 16 16 LYS HG2 H 1 1.778 0.010 . 1 . . . . . . . . 6079 1 151 . 1 1 16 16 LYS HG3 H 1 1.512 0.010 . 1 . . . . . . . . 6079 1 152 . 1 1 16 16 LYS CD C 13 30.404 0.100 . 1 . . . . . . . . 6079 1 153 . 1 1 16 16 LYS HD2 H 1 1.702 0.010 . 1 . . . . . . . . 6079 1 154 . 1 1 16 16 LYS CE C 13 42.748 0.100 . 1 . . . . . . . . 6079 1 155 . 1 1 16 16 LYS HE2 H 1 2.923 0.010 . 1 . . . . . . . . 6079 1 156 . 1 1 17 17 GLU H H 1 7.877 0.010 . 1 . . . . . . . . 6079 1 157 . 1 1 17 17 GLU N N 15 118.048 0.100 . 1 . . . . . . . . 6079 1 158 . 1 1 17 17 GLU C C 13 176.419 0.100 . 1 . . . . . . . . 6079 1 159 . 1 1 17 17 GLU CA C 13 59.738 0.100 . 1 . . . . . . . . 6079 1 160 . 1 1 17 17 GLU HA H 1 3.858 0.010 . 1 . . . . . . . . 6079 1 161 . 1 1 17 17 GLU CB C 13 33.055 0.100 . 1 . . . . . . . . 6079 1 162 . 1 1 17 17 GLU HB2 H 1 2.045 0.010 . 1 . . . . . . . . 6079 1 163 . 1 1 17 17 GLU HB3 H 1 2.019 0.010 . 1 . . . . . . . . 6079 1 164 . 1 1 17 17 GLU CG C 13 36.185 0.100 . 1 . . . . . . . . 6079 1 165 . 1 1 17 17 GLU HG2 H 1 2.039 0.010 . 1 . . . . . . . . 6079 1 166 . 1 1 17 17 GLU HG3 H 1 1.725 0.010 . 1 . . . . . . . . 6079 1 167 . 1 1 18 18 HIS H H 1 7.367 0.010 . 1 . . . . . . . . 6079 1 168 . 1 1 18 18 HIS N N 15 115.023 0.100 . 1 . . . . . . . . 6079 1 169 . 1 1 18 18 HIS C C 13 177.629 0.100 . 1 . . . . . . . . 6079 1 170 . 1 1 18 18 HIS CA C 13 60.441 0.100 . 1 . . . . . . . . 6079 1 171 . 1 1 18 18 HIS HA H 1 4.016 0.010 . 1 . . . . . . . . 6079 1 172 . 1 1 18 18 HIS CB C 13 30.011 0.100 . 1 . . . . . . . . 6079 1 173 . 1 1 18 18 HIS HB2 H 1 2.714 0.010 . 1 . . . . . . . . 6079 1 174 . 1 1 18 18 HIS HB3 H 1 2.694 0.010 . 1 . . . . . . . . 6079 1 175 . 1 1 19 19 PHE H H 1 8.716 0.010 . 1 . . . . . . . . 6079 1 176 . 1 1 19 19 PHE N N 15 121.355 0.100 . 1 . . . . . . . . 6079 1 177 . 1 1 19 19 PHE C C 13 179.306 0.100 . 1 . . . . . . . . 6079 1 178 . 1 1 19 19 PHE CA C 13 61.831 0.100 . 1 . . . . . . . . 6079 1 179 . 1 1 19 19 PHE HA H 1 3.509 0.010 . 1 . . . . . . . . 6079 1 180 . 1 1 19 19 PHE CB C 13 39.617 0.100 . 1 . . . . . . . . 6079 1 181 . 1 1 19 19 PHE HB2 H 1 2.425 0.010 . 1 . . . . . . . . 6079 1 182 . 1 1 19 19 PHE HB3 H 1 1.658 0.010 . 1 . . . . . . . . 6079 1 183 . 1 1 20 20 GLU H H 1 8.523 0.010 . 1 . . . . . . . . 6079 1 184 . 1 1 20 20 GLU N N 15 118.362 0.100 . 1 . . . . . . . . 6079 1 185 . 1 1 20 20 GLU C C 13 179.813 0.100 . 1 . . . . . . . . 6079 1 186 . 1 1 20 20 GLU CA C 13 59.523 0.100 . 1 . . . . . . . . 6079 1 187 . 1 1 20 20 GLU HA H 1 3.795 0.010 . 1 . . . . . . . . 6079 1 188 . 1 1 20 20 GLU CB C 13 29.629 0.100 . 1 . . . . . . . . 6079 1 189 . 1 1 20 20 GLU HB2 H 1 2.018 0.010 . 1 . . . . . . . . 6079 1 190 . 1 1 20 20 GLU CG C 13 36.185 0.100 . 1 . . . . . . . . 6079 1 191 . 1 1 20 20 GLU HG2 H 1 2.062 0.010 . 1 . . . . . . . . 6079 1 192 . 1 1 20 20 GLU HG3 H 1 1.725 0.010 . 1 . . . . . . . . 6079 1 193 . 1 1 21 21 LYS H H 1 7.277 0.010 . 1 . . . . . . . . 6079 1 194 . 1 1 21 21 LYS N N 15 118.059 0.100 . 1 . . . . . . . . 6079 1 195 . 1 1 21 21 LYS C C 13 178.557 0.100 . 1 . . . . . . . . 6079 1 196 . 1 1 21 21 LYS CA C 13 58.671 0.100 . 1 . . . . . . . . 6079 1 197 . 1 1 21 21 LYS HA H 1 4.017 0.010 . 1 . . . . . . . . 6079 1 198 . 1 1 21 21 LYS CB C 13 32.708 0.100 . 1 . . . . . . . . 6079 1 199 . 1 1 21 21 LYS HB2 H 1 1.761 0.010 . 1 . . . . . . . . 6079 1 200 . 1 1 21 21 LYS HB3 H 1 1.761 0.010 . 1 . . . . . . . . 6079 1 201 . 1 1 21 21 LYS CG C 13 26.029 0.100 . 1 . . . . . . . . 6079 1 202 . 1 1 21 21 LYS HG2 H 1 1.462 0.010 . 1 . . . . . . . . 6079 1 203 . 1 1 21 21 LYS HG3 H 1 1.331 0.010 . 1 . . . . . . . . 6079 1 204 . 1 1 21 21 LYS CD C 13 29.779 0.100 . 1 . . . . . . . . 6079 1 205 . 1 1 21 21 LYS HD2 H 1 1.537 0.010 . 1 . . . . . . . . 6079 1 206 . 1 1 21 21 LYS HD3 H 1 1.459 0.010 . 1 . . . . . . . . 6079 1 207 . 1 1 21 21 LYS CE C 13 42.748 0.100 . 1 . . . . . . . . 6079 1 208 . 1 1 21 21 LYS HE2 H 1 2.761 0.010 . 1 . . . . . . . . 6079 1 209 . 1 1 22 22 GLY H H 1 7.454 0.010 . 1 . . . . . . . . 6079 1 210 . 1 1 22 22 GLY N N 15 105.180 0.100 . 1 . . . . . . . . 6079 1 211 . 1 1 22 22 GLY C C 13 175.475 0.100 . 1 . . . . . . . . 6079 1 212 . 1 1 22 22 GLY CA C 13 46.385 0.100 . 1 . . . . . . . . 6079 1 213 . 1 1 22 22 GLY HA2 H 1 3.897 0.010 . 1 . . . . . . . . 6079 1 214 . 1 1 22 22 GLY HA3 H 1 3.388 0.010 . 1 . . . . . . . . 6079 1 215 . 1 1 23 23 LYS H H 1 7.118 0.010 . 1 . . . . . . . . 6079 1 216 . 1 1 23 23 LYS N N 15 120.738 0.100 . 1 . . . . . . . . 6079 1 217 . 1 1 23 23 LYS C C 13 177.823 0.100 . 1 . . . . . . . . 6079 1 218 . 1 1 23 23 LYS CA C 13 58.882 0.100 . 1 . . . . . . . . 6079 1 219 . 1 1 23 23 LYS HA H 1 3.738 0.010 . 1 . . . . . . . . 6079 1 220 . 1 1 23 23 LYS CB C 13 32.412 0.100 . 1 . . . . . . . . 6079 1 221 . 1 1 23 23 LYS HB2 H 1 1.683 0.010 . 1 . . . . . . . . 6079 1 222 . 1 1 23 23 LYS HB3 H 1 1.592 0.010 . 1 . . . . . . . . 6079 1 223 . 1 1 23 23 LYS CG C 13 26.029 0.100 . 1 . . . . . . . . 6079 1 224 . 1 1 23 23 LYS HG2 H 1 1.232 0.010 . 1 . . . . . . . . 6079 1 225 . 1 1 23 23 LYS HG3 H 1 1.072 0.010 . 1 . . . . . . . . 6079 1 226 . 1 1 23 23 LYS CE C 13 42.748 0.100 . 1 . . . . . . . . 6079 1 227 . 1 1 23 23 LYS HE2 H 1 2.769 0.010 . 1 . . . . . . . . 6079 1 228 . 1 1 24 24 GLY H H 1 8.684 0.010 . 1 . . . . . . . . 6079 1 229 . 1 1 24 24 GLY N N 15 111.592 0.100 . 1 . . . . . . . . 6079 1 230 . 1 1 24 24 GLY C C 13 174.662 0.100 . 1 . . . . . . . . 6079 1 231 . 1 1 24 24 GLY CA C 13 46.072 0.100 . 1 . . . . . . . . 6079 1 232 . 1 1 24 24 GLY HA2 H 1 4.017 0.010 . 1 . . . . . . . . 6079 1 233 . 1 1 24 24 GLY HA3 H 1 3.756 0.010 . 1 . . . . . . . . 6079 1 234 . 1 1 25 25 SER H H 1 7.776 0.010 . 1 . . . . . . . . 6079 1 235 . 1 1 25 25 SER N N 15 114.670 0.100 . 1 . . . . . . . . 6079 1 236 . 1 1 25 25 SER C C 13 176.499 0.100 . 1 . . . . . . . . 6079 1 237 . 1 1 25 25 SER CA C 13 57.419 0.100 . 1 . . . . . . . . 6079 1 238 . 1 1 25 25 SER HA H 1 4.592 0.010 . 1 . . . . . . . . 6079 1 239 . 1 1 25 25 SER CB C 13 65.509 0.100 . 1 . . . . . . . . 6079 1 240 . 1 1 25 25 SER HB2 H 1 3.815 0.010 . 1 . . . . . . . . 6079 1 241 . 1 1 25 25 SER HB3 H 1 3.695 0.010 . 1 . . . . . . . . 6079 1 242 . 1 1 26 26 GLN H H 1 8.464 0.010 . 1 . . . . . . . . 6079 1 243 . 1 1 26 26 GLN N N 15 119.416 0.100 . 1 . . . . . . . . 6079 1 244 . 1 1 26 26 GLN C C 13 175.644 0.100 . 1 . . . . . . . . 6079 1 245 . 1 1 26 26 GLN CA C 13 55.807 0.100 . 1 . . . . . . . . 6079 1 246 . 1 1 26 26 GLN HA H 1 4.539 0.010 . 1 . . . . . . . . 6079 1 247 . 1 1 26 26 GLN CB C 13 28.515 0.100 . 1 . . . . . . . . 6079 1 248 . 1 1 26 26 GLN HB2 H 1 2.378 0.010 . 1 . . . . . . . . 6079 1 249 . 1 1 26 26 GLN HB3 H 1 1.879 0.010 . 1 . . . . . . . . 6079 1 250 . 1 1 27 27 LYS H H 1 7.752 0.010 . 1 . . . . . . . . 6079 1 251 . 1 1 27 27 LYS N N 15 120.434 0.100 . 1 . . . . . . . . 6079 1 252 . 1 1 27 27 LYS C C 13 176.181 0.100 . 1 . . . . . . . . 6079 1 253 . 1 1 27 27 LYS CA C 13 57.093 0.100 . 1 . . . . . . . . 6079 1 254 . 1 1 27 27 LYS HA H 1 4.208 0.010 . 1 . . . . . . . . 6079 1 255 . 1 1 27 27 LYS CB C 13 33.809 0.100 . 1 . . . . . . . . 6079 1 256 . 1 1 27 27 LYS HB2 H 1 1.712 0.010 . 1 . . . . . . . . 6079 1 257 . 1 1 27 27 LYS HB3 H 1 1.552 0.010 . 1 . . . . . . . . 6079 1 258 . 1 1 27 27 LYS CG C 13 25.404 0.100 . 1 . . . . . . . . 6079 1 259 . 1 1 27 27 LYS HG2 H 1 1.329 0.010 . 1 . . . . . . . . 6079 1 260 . 1 1 27 27 LYS CD C 13 29.779 0.100 . 1 . . . . . . . . 6079 1 261 . 1 1 27 27 LYS HD2 H 1 1.614 0.010 . 1 . . . . . . . . 6079 1 262 . 1 1 27 27 LYS CE C 13 42.904 0.100 . 1 . . . . . . . . 6079 1 263 . 1 1 27 27 LYS HE2 H 1 2.929 0.010 . 1 . . . . . . . . 6079 1 264 . 1 1 28 28 LEU H H 1 8.775 0.010 . 1 . . . . . . . . 6079 1 265 . 1 1 28 28 LEU N N 15 126.525 0.100 . 1 . . . . . . . . 6079 1 266 . 1 1 28 28 LEU C C 13 175.327 0.100 . 1 . . . . . . . . 6079 1 267 . 1 1 28 28 LEU CA C 13 55.522 0.100 . 1 . . . . . . . . 6079 1 268 . 1 1 28 28 LEU HA H 1 4.535 0.010 . 1 . . . . . . . . 6079 1 269 . 1 1 28 28 LEU CB C 13 43.593 0.100 . 1 . . . . . . . . 6079 1 270 . 1 1 28 28 LEU HB2 H 1 1.872 0.010 . 1 . . . . . . . . 6079 1 271 . 1 1 28 28 LEU HB3 H 1 1.294 0.010 . 1 . . . . . . . . 6079 1 272 . 1 1 28 28 LEU CG C 13 27.270 0.100 . 1 . . . . . . . . 6079 1 273 . 1 1 28 28 LEU HG H 1 1.200 0.010 . 1 . . . . . . . . 6079 1 274 . 1 1 28 28 LEU CD1 C 13 23.990 0.100 . 1 . . . . . . . . 6079 1 275 . 1 1 28 28 LEU HD11 H 1 0.910 0.010 . 1 . . . . . . . . 6079 1 276 . 1 1 28 28 LEU HD12 H 1 0.910 0.010 . 1 . . . . . . . . 6079 1 277 . 1 1 28 28 LEU HD13 H 1 0.910 0.010 . 1 . . . . . . . . 6079 1 278 . 1 1 28 28 LEU CD2 C 13 26.810 0.100 . 1 . . . . . . . . 6079 1 279 . 1 1 28 28 LEU HD21 H 1 0.660 0.010 . 1 . . . . . . . . 6079 1 280 . 1 1 28 28 LEU HD22 H 1 0.660 0.010 . 1 . . . . . . . . 6079 1 281 . 1 1 28 28 LEU HD23 H 1 0.660 0.010 . 1 . . . . . . . . 6079 1 282 . 1 1 29 29 ILE H H 1 8.808 0.010 . 1 . . . . . . . . 6079 1 283 . 1 1 29 29 ILE N N 15 126.495 0.100 . 1 . . . . . . . . 6079 1 284 . 1 1 29 29 ILE C C 13 175.210 0.100 . 1 . . . . . . . . 6079 1 285 . 1 1 29 29 ILE CA C 13 60.178 0.100 . 1 . . . . . . . . 6079 1 286 . 1 1 29 29 ILE HA H 1 4.677 0.010 . 1 . . . . . . . . 6079 1 287 . 1 1 29 29 ILE CB C 13 41.107 0.100 . 1 . . . . . . . . 6079 1 288 . 1 1 29 29 ILE HB H 1 1.492 0.010 . 1 . . . . . . . . 6079 1 289 . 1 1 29 29 ILE CG1 C 13 28.060 0.100 . 1 . . . . . . . . 6079 1 290 . 1 1 29 29 ILE HG12 H 1 0.691 0.010 . 1 . . . . . . . . 6079 1 291 . 1 1 29 29 ILE CG2 C 13 17.903 0.100 . 1 . . . . . . . . 6079 1 292 . 1 1 29 29 ILE HG21 H 1 0.427 0.010 . 1 . . . . . . . . 6079 1 293 . 1 1 29 29 ILE HG22 H 1 0.427 0.010 . 1 . . . . . . . . 6079 1 294 . 1 1 29 29 ILE HG23 H 1 0.427 0.010 . 1 . . . . . . . . 6079 1 295 . 1 1 29 29 ILE CD1 C 13 14.622 0.100 . 1 . . . . . . . . 6079 1 296 . 1 1 29 29 ILE HD11 H 1 0.501 0.010 . 1 . . . . . . . . 6079 1 297 . 1 1 29 29 ILE HD12 H 1 0.501 0.010 . 1 . . . . . . . . 6079 1 298 . 1 1 29 29 ILE HD13 H 1 0.501 0.010 . 1 . . . . . . . . 6079 1 299 . 1 1 30 30 VAL H H 1 8.738 0.010 . 1 . . . . . . . . 6079 1 300 . 1 1 30 30 VAL N N 15 126.523 0.100 . 1 . . . . . . . . 6079 1 301 . 1 1 30 30 VAL C C 13 175.028 0.100 . 1 . . . . . . . . 6079 1 302 . 1 1 30 30 VAL CA C 13 60.530 0.100 . 1 . . . . . . . . 6079 1 303 . 1 1 30 30 VAL HA H 1 4.486 0.010 . 1 . . . . . . . . 6079 1 304 . 1 1 30 30 VAL CB C 13 33.681 0.100 . 1 . . . . . . . . 6079 1 305 . 1 1 30 30 VAL HB H 1 1.891 0.010 . 1 . . . . . . . . 6079 1 306 . 1 1 30 30 VAL CG1 C 13 21.810 0.100 . 1 . . . . . . . . 6079 1 307 . 1 1 30 30 VAL HG11 H 1 0.210 0.010 . 1 . . . . . . . . 6079 1 308 . 1 1 30 30 VAL HG12 H 1 0.210 0.010 . 1 . . . . . . . . 6079 1 309 . 1 1 30 30 VAL HG13 H 1 0.210 0.010 . 1 . . . . . . . . 6079 1 310 . 1 1 30 30 VAL CG2 C 13 21.810 0.100 . 1 . . . . . . . . 6079 1 311 . 1 1 30 30 VAL HG21 H 1 0.081 0.010 . 1 . . . . . . . . 6079 1 312 . 1 1 30 30 VAL HG22 H 1 0.081 0.010 . 1 . . . . . . . . 6079 1 313 . 1 1 30 30 VAL HG23 H 1 0.081 0.010 . 1 . . . . . . . . 6079 1 314 . 1 1 31 31 VAL H H 1 8.831 0.010 . 1 . . . . . . . . 6079 1 315 . 1 1 31 31 VAL N N 15 126.363 0.100 . 1 . . . . . . . . 6079 1 316 . 1 1 31 31 VAL C C 13 174.886 0.100 . 1 . . . . . . . . 6079 1 317 . 1 1 31 31 VAL CA C 13 60.603 0.100 . 1 . . . . . . . . 6079 1 318 . 1 1 31 31 VAL HA H 1 4.655 0.010 . 1 . . . . . . . . 6079 1 319 . 1 1 31 31 VAL CB C 13 34.469 0.100 . 1 . . . . . . . . 6079 1 320 . 1 1 31 31 VAL HB H 1 1.649 0.010 . 1 . . . . . . . . 6079 1 321 . 1 1 31 31 VAL CG1 C 13 21.960 0.100 . 1 . . . . . . . . 6079 1 322 . 1 1 31 31 VAL HG11 H 1 0.650 0.010 . 1 . . . . . . . . 6079 1 323 . 1 1 31 31 VAL HG12 H 1 0.650 0.010 . 1 . . . . . . . . 6079 1 324 . 1 1 31 31 VAL HG13 H 1 0.650 0.010 . 1 . . . . . . . . 6079 1 325 . 1 1 31 31 VAL CG2 C 13 21.960 0.100 . 1 . . . . . . . . 6079 1 326 . 1 1 31 31 VAL HG21 H 1 -0.070 0.010 . 1 . . . . . . . . 6079 1 327 . 1 1 31 31 VAL HG22 H 1 -0.070 0.010 . 1 . . . . . . . . 6079 1 328 . 1 1 31 31 VAL HG23 H 1 -0.070 0.010 . 1 . . . . . . . . 6079 1 329 . 1 1 32 32 ASP H H 1 8.406 0.010 . 1 . . . . . . . . 6079 1 330 . 1 1 32 32 ASP N N 15 123.118 0.100 . 1 . . . . . . . . 6079 1 331 . 1 1 32 32 ASP C C 13 175.021 0.100 . 1 . . . . . . . . 6079 1 332 . 1 1 32 32 ASP CA C 13 51.287 0.100 . 1 . . . . . . . . 6079 1 333 . 1 1 32 32 ASP HA H 1 4.077 0.010 . 1 . . . . . . . . 6079 1 334 . 1 1 32 32 ASP CB C 13 39.570 0.100 . 1 . . . . . . . . 6079 1 335 . 1 1 32 32 ASP HB2 H 1 2.128 0.010 . 1 . . . . . . . . 6079 1 336 . 1 1 32 32 ASP HB3 H 1 1.235 0.010 . 1 . . . . . . . . 6079 1 337 . 1 1 33 33 PHE H H 1 8.684 0.010 . 1 . . . . . . . . 6079 1 338 . 1 1 33 33 PHE N N 15 125.848 0.100 . 1 . . . . . . . . 6079 1 339 . 1 1 33 33 PHE C C 13 173.784 0.100 . 1 . . . . . . . . 6079 1 340 . 1 1 33 33 PHE CA C 13 58.811 0.100 . 1 . . . . . . . . 6079 1 341 . 1 1 33 33 PHE HA H 1 4.921 0.010 . 1 . . . . . . . . 6079 1 342 . 1 1 33 33 PHE CB C 13 39.683 0.100 . 1 . . . . . . . . 6079 1 343 . 1 1 33 33 PHE HB2 H 1 2.860 0.010 . 1 . . . . . . . . 6079 1 344 . 1 1 33 33 PHE HB3 H 1 2.399 0.010 . 1 . . . . . . . . 6079 1 345 . 1 1 34 34 THR H H 1 8.339 0.010 . 1 . . . . . . . . 6079 1 346 . 1 1 34 34 THR N N 15 116.343 0.100 . 1 . . . . . . . . 6079 1 347 . 1 1 34 34 THR C C 13 171.024 0.100 . 1 . . . . . . . . 6079 1 348 . 1 1 34 34 THR CA C 13 59.110 0.100 . 1 . . . . . . . . 6079 1 349 . 1 1 34 34 THR HA H 1 4.385 0.010 . 1 . . . . . . . . 6079 1 350 . 1 1 34 34 THR CB C 13 71.410 0.100 . 1 . . . . . . . . 6079 1 351 . 1 1 34 34 THR HB H 1 3.360 0.010 . 1 . . . . . . . . 6079 1 352 . 1 1 34 34 THR CG2 C 13 19.153 0.100 . 1 . . . . . . . . 6079 1 353 . 1 1 34 34 THR HG21 H 1 0.675 0.010 . 1 . . . . . . . . 6079 1 354 . 1 1 34 34 THR HG22 H 1 0.675 0.010 . 1 . . . . . . . . 6079 1 355 . 1 1 34 34 THR HG23 H 1 0.675 0.010 . 1 . . . . . . . . 6079 1 356 . 1 1 35 35 ALA H H 1 6.993 0.010 . 1 . . . . . . . . 6079 1 357 . 1 1 35 35 ALA N N 15 121.130 0.100 . 1 . . . . . . . . 6079 1 358 . 1 1 35 35 ALA C C 13 178.776 0.100 . 1 . . . . . . . . 6079 1 359 . 1 1 35 35 ALA CA C 13 51.721 0.100 . 1 . . . . . . . . 6079 1 360 . 1 1 35 35 ALA HA H 1 4.559 0.010 . 1 . . . . . . . . 6079 1 361 . 1 1 35 35 ALA CB C 13 22.994 0.100 . 1 . . . . . . . . 6079 1 362 . 1 1 35 35 ALA HB1 H 1 0.300 0.010 . 1 . . . . . . . . 6079 1 363 . 1 1 35 35 ALA HB2 H 1 0.300 0.010 . 1 . . . . . . . . 6079 1 364 . 1 1 35 35 ALA HB3 H 1 0.300 0.010 . 1 . . . . . . . . 6079 1 365 . 1 1 36 36 SER H H 1 9.409 0.010 . 1 . . . . . . . . 6079 1 366 . 1 1 36 36 SER N N 15 118.628 0.100 . 1 . . . . . . . . 6079 1 367 . 1 1 36 36 SER CA C 13 61.536 0.100 . 1 . . . . . . . . 6079 1 368 . 1 1 36 36 SER HA H 1 3.977 0.010 . 1 . . . . . . . . 6079 1 369 . 1 1 36 36 SER CB C 13 63.464 0.100 . 1 . . . . . . . . 6079 1 370 . 1 1 36 36 SER HB2 H 1 3.818 0.010 . 1 . . . . . . . . 6079 1 371 . 1 1 36 36 SER HB3 H 1 3.818 0.010 . 1 . . . . . . . . 6079 1 372 . 1 1 37 37 TRP H H 1 6.825 0.010 . 1 . . . . . . . . 6079 1 373 . 1 1 37 37 TRP N N 15 117.255 0.100 . 1 . . . . . . . . 6079 1 374 . 1 1 37 37 TRP C C 13 175.634 0.100 . 1 . . . . . . . . 6079 1 375 . 1 1 37 37 TRP CA C 13 54.444 0.100 . 1 . . . . . . . . 6079 1 376 . 1 1 37 37 TRP HA H 1 3.852 0.010 . 1 . . . . . . . . 6079 1 377 . 1 1 37 37 TRP CB C 13 29.150 0.100 . 1 . . . . . . . . 6079 1 378 . 1 1 37 37 TRP HB2 H 1 2.171 0.010 . 1 . . . . . . . . 6079 1 379 . 1 1 37 37 TRP HB3 H 1 3.123 0.010 . 1 . . . . . . . . 6079 1 380 . 1 1 39 39 PRO CA C 13 67.593 0.100 . 1 . . . . . . . . 6079 1 381 . 1 1 39 39 PRO HA H 1 4.452 0.010 . 1 . . . . . . . . 6079 1 382 . 1 1 40 40 PRO C C 13 178.600 0.100 . 1 . . . . . . . . 6079 1 383 . 1 1 40 40 PRO CA C 13 66.684 0.100 . 1 . . . . . . . . 6079 1 384 . 1 1 40 40 PRO HA H 1 4.465 0.010 . 1 . . . . . . . . 6079 1 385 . 1 1 40 40 PRO CB C 13 31.874 0.100 . 1 . . . . . . . . 6079 1 386 . 1 1 40 40 PRO HB2 H 1 3.801 0.010 . 1 . . . . . . . . 6079 1 387 . 1 1 40 40 PRO HB3 H 1 3.128 0.010 . 1 . . . . . . . . 6079 1 388 . 1 1 40 40 PRO CG C 13 28.998 0.100 . 1 . . . . . . . . 6079 1 389 . 1 1 40 40 PRO HG2 H 1 2.157 0.010 . 1 . . . . . . . . 6079 1 390 . 1 1 40 40 PRO CD C 13 51.498 0.100 . 1 . . . . . . . . 6079 1 391 . 1 1 40 40 PRO HD2 H 1 3.768 0.010 . 1 . . . . . . . . 6079 1 392 . 1 1 41 41 CYS H H 1 8.098 0.010 . 1 . . . . . . . . 6079 1 393 . 1 1 41 41 CYS N N 15 113.267 0.100 . 1 . . . . . . . . 6079 1 394 . 1 1 41 41 CYS C C 13 177.100 0.100 . 1 . . . . . . . . 6079 1 395 . 1 1 41 41 CYS CA C 13 64.014 0.100 . 1 . . . . . . . . 6079 1 396 . 1 1 41 41 CYS HA H 1 4.129 0.010 . 1 . . . . . . . . 6079 1 397 . 1 1 41 41 CYS CB C 13 33.747 0.100 . 1 . . . . . . . . 6079 1 398 . 1 1 41 41 CYS HB2 H 1 3.995 0.010 . 1 . . . . . . . . 6079 1 399 . 1 1 41 41 CYS HB3 H 1 3.190 0.010 . 1 . . . . . . . . 6079 1 400 . 1 1 42 42 LYS H H 1 7.615 0.010 . 1 . . . . . . . . 6079 1 401 . 1 1 42 42 LYS N N 15 120.820 0.100 . 1 . . . . . . . . 6079 1 402 . 1 1 42 42 LYS C C 13 179.617 0.100 . 1 . . . . . . . . 6079 1 403 . 1 1 42 42 LYS CA C 13 59.434 0.100 . 1 . . . . . . . . 6079 1 404 . 1 1 42 42 LYS HA H 1 4.041 0.010 . 1 . . . . . . . . 6079 1 405 . 1 1 42 42 LYS CB C 13 32.661 0.100 . 1 . . . . . . . . 6079 1 406 . 1 1 42 42 LYS HB2 H 1 1.918 0.010 . 1 . . . . . . . . 6079 1 407 . 1 1 42 42 LYS HB3 H 1 1.887 0.010 . 1 . . . . . . . . 6079 1 408 . 1 1 42 42 LYS CG C 13 25.716 0.100 . 1 . . . . . . . . 6079 1 409 . 1 1 42 42 LYS HG2 H 1 1.542 0.010 . 1 . . . . . . . . 6079 1 410 . 1 1 42 42 LYS HG3 H 1 1.415 0.010 . 1 . . . . . . . . 6079 1 411 . 1 1 42 42 LYS CD C 13 29.935 0.100 . 1 . . . . . . . . 6079 1 412 . 1 1 42 42 LYS HD2 H 1 1.621 0.010 . 1 . . . . . . . . 6079 1 413 . 1 1 42 42 LYS CE C 13 42.904 0.100 . 1 . . . . . . . . 6079 1 414 . 1 1 42 42 LYS HE2 H 1 3.041 0.010 . 1 . . . . . . . . 6079 1 415 . 1 1 43 43 MET H H 1 7.528 0.010 . 1 . . . . . . . . 6079 1 416 . 1 1 43 43 MET N N 15 118.008 0.100 . 1 . . . . . . . . 6079 1 417 . 1 1 43 43 MET C C 13 178.284 0.100 . 1 . . . . . . . . 6079 1 418 . 1 1 43 43 MET CA C 13 58.742 0.100 . 1 . . . . . . . . 6079 1 419 . 1 1 43 43 MET HA H 1 4.161 0.010 . 1 . . . . . . . . 6079 1 420 . 1 1 43 43 MET CB C 13 33.064 0.100 . 1 . . . . . . . . 6079 1 421 . 1 1 43 43 MET HB2 H 1 2.690 0.010 . 1 . . . . . . . . 6079 1 422 . 1 1 43 43 MET HB3 H 1 2.510 0.010 . 1 . . . . . . . . 6079 1 423 . 1 1 44 44 ILE H H 1 7.484 0.010 . 1 . . . . . . . . 6079 1 424 . 1 1 44 44 ILE N N 15 114.582 0.100 . 1 . . . . . . . . 6079 1 425 . 1 1 44 44 ILE C C 13 176.576 0.100 . 1 . . . . . . . . 6079 1 426 . 1 1 44 44 ILE CA C 13 58.943 0.100 . 1 . . . . . . . . 6079 1 427 . 1 1 44 44 ILE HA H 1 4.590 0.010 . 1 . . . . . . . . 6079 1 428 . 1 1 44 44 ILE CB C 13 41.270 0.100 . 1 . . . . . . . . 6079 1 429 . 1 1 44 44 ILE HB H 1 1.726 0.010 . 1 . . . . . . . . 6079 1 430 . 1 1 44 44 ILE CG1 C 13 31.029 0.100 . 1 . . . . . . . . 6079 1 431 . 1 1 44 44 ILE HG12 H 1 1.599 0.010 . 1 . . . . . . . . 6079 1 432 . 1 1 44 44 ILE HG13 H 1 1.416 0.010 . 1 . . . . . . . . 6079 1 433 . 1 1 44 44 ILE CG2 C 13 20.091 0.100 . 1 . . . . . . . . 6079 1 434 . 1 1 44 44 ILE HG21 H 1 1.127 0.010 . 1 . . . . . . . . 6079 1 435 . 1 1 44 44 ILE HG22 H 1 1.127 0.010 . 1 . . . . . . . . 6079 1 436 . 1 1 44 44 ILE HG23 H 1 1.127 0.010 . 1 . . . . . . . . 6079 1 437 . 1 1 44 44 ILE CD1 C 13 14.622 0.100 . 1 . . . . . . . . 6079 1 438 . 1 1 44 44 ILE HD11 H 1 0.735 0.010 . 1 . . . . . . . . 6079 1 439 . 1 1 44 44 ILE HD12 H 1 0.735 0.010 . 1 . . . . . . . . 6079 1 440 . 1 1 44 44 ILE HD13 H 1 0.735 0.010 . 1 . . . . . . . . 6079 1 441 . 1 1 45 45 ALA H H 1 7.748 0.010 . 1 . . . . . . . . 6079 1 442 . 1 1 45 45 ALA N N 15 127.417 0.100 . 1 . . . . . . . . 6079 1 443 . 1 1 45 45 ALA C C 13 177.410 0.100 . 1 . . . . . . . . 6079 1 444 . 1 1 45 45 ALA CA C 13 57.561 0.100 . 1 . . . . . . . . 6079 1 445 . 1 1 45 45 ALA HA H 1 4.147 0.010 . 1 . . . . . . . . 6079 1 446 . 1 1 45 45 ALA CB C 13 16.538 0.100 . 1 . . . . . . . . 6079 1 447 . 1 1 45 45 ALA HB1 H 1 1.577 0.010 . 1 . . . . . . . . 6079 1 448 . 1 1 45 45 ALA HB2 H 1 1.577 0.010 . 1 . . . . . . . . 6079 1 449 . 1 1 45 45 ALA HB3 H 1 1.577 0.010 . 1 . . . . . . . . 6079 1 450 . 1 1 46 46 PRO C C 13 180.013 0.100 . 1 . . . . . . . . 6079 1 451 . 1 1 46 46 PRO CA C 13 66.377 0.100 . 1 . . . . . . . . 6079 1 452 . 1 1 46 46 PRO HA H 1 4.456 0.010 . 1 . . . . . . . . 6079 1 453 . 1 1 46 46 PRO CB C 13 31.810 0.100 . 1 . . . . . . . . 6079 1 454 . 1 1 46 46 PRO HB2 H 1 2.310 0.010 . 1 . . . . . . . . 6079 1 455 . 1 1 46 46 PRO HB3 H 1 1.840 0.010 . 1 . . . . . . . . 6079 1 456 . 1 1 46 46 PRO CG C 13 29.146 0.100 . 1 . . . . . . . . 6079 1 457 . 1 1 46 46 PRO HG2 H 1 2.214 0.010 . 1 . . . . . . . . 6079 1 458 . 1 1 46 46 PRO HG3 H 1 2.134 0.010 . 1 . . . . . . . . 6079 1 459 . 1 1 46 46 PRO CD C 13 51.685 0.100 . 1 . . . . . . . . 6079 1 460 . 1 1 46 46 PRO HD2 H 1 3.748 0.010 . 1 . . . . . . . . 6079 1 461 . 1 1 47 47 ILE H H 1 7.001 0.010 . 1 . . . . . . . . 6079 1 462 . 1 1 47 47 ILE N N 15 119.503 0.100 . 1 . . . . . . . . 6079 1 463 . 1 1 47 47 ILE C C 13 178.208 0.100 . 1 . . . . . . . . 6079 1 464 . 1 1 47 47 ILE CA C 13 64.003 0.100 . 1 . . . . . . . . 6079 1 465 . 1 1 47 47 ILE HA H 1 3.850 0.010 . 1 . . . . . . . . 6079 1 466 . 1 1 47 47 ILE CB C 13 37.848 0.100 . 1 . . . . . . . . 6079 1 467 . 1 1 47 47 ILE HB H 1 2.167 0.010 . 1 . . . . . . . . 6079 1 468 . 1 1 47 47 ILE CG1 C 13 30.091 0.100 . 1 . . . . . . . . 6079 1 469 . 1 1 47 47 ILE HG12 H 1 1.541 0.010 . 1 . . . . . . . . 6079 1 470 . 1 1 47 47 ILE HG13 H 1 1.414 0.010 . 1 . . . . . . . . 6079 1 471 . 1 1 47 47 ILE CG2 C 13 17.903 0.100 . 1 . . . . . . . . 6079 1 472 . 1 1 47 47 ILE HG21 H 1 0.915 0.010 . 1 . . . . . . . . 6079 1 473 . 1 1 47 47 ILE HG22 H 1 0.915 0.010 . 1 . . . . . . . . 6079 1 474 . 1 1 47 47 ILE HG23 H 1 0.915 0.010 . 1 . . . . . . . . 6079 1 475 . 1 1 47 47 ILE CD1 C 13 13.372 0.100 . 1 . . . . . . . . 6079 1 476 . 1 1 47 47 ILE HD11 H 1 0.917 0.010 . 1 . . . . . . . . 6079 1 477 . 1 1 47 47 ILE HD12 H 1 0.917 0.010 . 1 . . . . . . . . 6079 1 478 . 1 1 47 47 ILE HD13 H 1 0.917 0.010 . 1 . . . . . . . . 6079 1 479 . 1 1 48 48 PHE H H 1 7.996 0.010 . 1 . . . . . . . . 6079 1 480 . 1 1 48 48 PHE N N 15 122.492 0.100 . 1 . . . . . . . . 6079 1 481 . 1 1 48 48 PHE C C 13 176.333 0.100 . 1 . . . . . . . . 6079 1 482 . 1 1 48 48 PHE CA C 13 62.887 0.100 . 1 . . . . . . . . 6079 1 483 . 1 1 48 48 PHE HA H 1 4.043 0.010 . 1 . . . . . . . . 6079 1 484 . 1 1 48 48 PHE CB C 13 40.113 0.100 . 1 . . . . . . . . 6079 1 485 . 1 1 48 48 PHE HB2 H 1 3.310 0.010 . 1 . . . . . . . . 6079 1 486 . 1 1 48 48 PHE HB3 H 1 2.830 0.010 . 1 . . . . . . . . 6079 1 487 . 1 1 49 49 ALA H H 1 7.736 0.010 . 1 . . . . . . . . 6079 1 488 . 1 1 49 49 ALA N N 15 116.255 0.100 . 1 . . . . . . . . 6079 1 489 . 1 1 49 49 ALA C C 13 180.982 0.100 . 1 . . . . . . . . 6079 1 490 . 1 1 49 49 ALA CA C 13 55.199 0.100 . 1 . . . . . . . . 6079 1 491 . 1 1 49 49 ALA HA H 1 3.754 0.010 . 1 . . . . . . . . 6079 1 492 . 1 1 49 49 ALA CB C 13 18.570 0.100 . 1 . . . . . . . . 6079 1 493 . 1 1 49 49 ALA HB1 H 1 1.419 0.010 . 1 . . . . . . . . 6079 1 494 . 1 1 49 49 ALA HB2 H 1 1.419 0.010 . 1 . . . . . . . . 6079 1 495 . 1 1 49 49 ALA HB3 H 1 1.419 0.010 . 1 . . . . . . . . 6079 1 496 . 1 1 50 50 GLU H H 1 7.784 0.010 . 1 . . . . . . . . 6079 1 497 . 1 1 50 50 GLU N N 15 120.257 0.100 . 1 . . . . . . . . 6079 1 498 . 1 1 50 50 GLU C C 13 180.103 0.100 . 1 . . . . . . . . 6079 1 499 . 1 1 50 50 GLU CA C 13 59.630 0.100 . 1 . . . . . . . . 6079 1 500 . 1 1 50 50 GLU HA H 1 3.885 0.010 . 1 . . . . . . . . 6079 1 501 . 1 1 50 50 GLU CB C 13 29.783 0.100 . 1 . . . . . . . . 6079 1 502 . 1 1 50 50 GLU HB2 H 1 2.260 0.010 . 1 . . . . . . . . 6079 1 503 . 1 1 50 50 GLU HB3 H 1 2.190 0.010 . 1 . . . . . . . . 6079 1 504 . 1 1 51 51 LEU H H 1 7.996 0.010 . 1 . . . . . . . . 6079 1 505 . 1 1 51 51 LEU N N 15 121.085 0.100 . 1 . . . . . . . . 6079 1 506 . 1 1 51 51 LEU C C 13 177.669 0.100 . 1 . . . . . . . . 6079 1 507 . 1 1 51 51 LEU CA C 13 58.327 0.100 . 1 . . . . . . . . 6079 1 508 . 1 1 51 51 LEU HA H 1 3.921 0.010 . 1 . . . . . . . . 6079 1 509 . 1 1 51 51 LEU CB C 13 42.064 0.100 . 1 . . . . . . . . 6079 1 510 . 1 1 51 51 LEU HB2 H 1 1.120 0.010 . 1 . . . . . . . . 6079 1 511 . 1 1 51 51 LEU HB3 H 1 1.660 0.010 . 1 . . . . . . . . 6079 1 512 . 1 1 51 51 LEU CG C 13 27.122 0.100 . 1 . . . . . . . . 6079 1 513 . 1 1 51 51 LEU HG H 1 1.919 0.010 . 1 . . . . . . . . 6079 1 514 . 1 1 51 51 LEU CD1 C 13 24.154 0.100 . 1 . . . . . . . . 6079 1 515 . 1 1 51 51 LEU HD11 H 1 0.947 0.010 . 1 . . . . . . . . 6079 1 516 . 1 1 51 51 LEU HD12 H 1 0.947 0.010 . 1 . . . . . . . . 6079 1 517 . 1 1 51 51 LEU HD13 H 1 0.947 0.010 . 1 . . . . . . . . 6079 1 518 . 1 1 51 51 LEU CD2 C 13 24.122 0.100 . 1 . . . . . . . . 6079 1 519 . 1 1 51 51 LEU HD21 H 1 0.701 0.010 . 1 . . . . . . . . 6079 1 520 . 1 1 51 51 LEU HD22 H 1 0.701 0.010 . 1 . . . . . . . . 6079 1 521 . 1 1 51 51 LEU HD23 H 1 0.701 0.010 . 1 . . . . . . . . 6079 1 522 . 1 1 52 52 ALA H H 1 6.650 0.010 . 1 . . . . . . . . 6079 1 523 . 1 1 52 52 ALA N N 15 119.817 0.100 . 1 . . . . . . . . 6079 1 524 . 1 1 52 52 ALA C C 13 179.911 0.100 . 1 . . . . . . . . 6079 1 525 . 1 1 52 52 ALA CA C 13 54.394 0.100 . 1 . . . . . . . . 6079 1 526 . 1 1 52 52 ALA HA H 1 3.165 0.010 . 1 . . . . . . . . 6079 1 527 . 1 1 52 52 ALA CB C 13 18.253 0.100 . 1 . . . . . . . . 6079 1 528 . 1 1 52 52 ALA HB1 H 1 0.458 0.010 . 1 . . . . . . . . 6079 1 529 . 1 1 52 52 ALA HB2 H 1 0.458 0.010 . 1 . . . . . . . . 6079 1 530 . 1 1 52 52 ALA HB3 H 1 0.458 0.010 . 1 . . . . . . . . 6079 1 531 . 1 1 53 53 LYS H H 1 6.694 0.010 . 1 . . . . . . . . 6079 1 532 . 1 1 53 53 LYS N N 15 114.545 0.100 . 1 . . . . . . . . 6079 1 533 . 1 1 53 53 LYS C C 13 178.835 0.100 . 1 . . . . . . . . 6079 1 534 . 1 1 53 53 LYS CA C 13 58.576 0.100 . 1 . . . . . . . . 6079 1 535 . 1 1 53 53 LYS HA H 1 3.946 0.010 . 1 . . . . . . . . 6079 1 536 . 1 1 53 53 LYS CB C 13 33.323 0.100 . 1 . . . . . . . . 6079 1 537 . 1 1 53 53 LYS HB2 H 1 1.762 0.010 . 1 . . . . . . . . 6079 1 538 . 1 1 53 53 LYS HB3 H 1 1.584 0.010 . 1 . . . . . . . . 6079 1 539 . 1 1 53 53 LYS CG C 13 25.716 0.100 . 1 . . . . . . . . 6079 1 540 . 1 1 53 53 LYS HG2 H 1 1.442 0.010 . 1 . . . . . . . . 6079 1 541 . 1 1 53 53 LYS HG3 H 1 1.299 0.010 . 1 . . . . . . . . 6079 1 542 . 1 1 53 53 LYS CD C 13 29.935 0.100 . 1 . . . . . . . . 6079 1 543 . 1 1 53 53 LYS HD2 H 1 1.583 0.010 . 1 . . . . . . . . 6079 1 544 . 1 1 53 53 LYS CE C 13 42.748 0.100 . 1 . . . . . . . . 6079 1 545 . 1 1 53 53 LYS HE2 H 1 2.862 0.010 . 1 . . . . . . . . 6079 1 546 . 1 1 54 54 LYS H H 1 7.474 0.010 . 1 . . . . . . . . 6079 1 547 . 1 1 54 54 LYS N N 15 118.668 0.100 . 1 . . . . . . . . 6079 1 548 . 1 1 54 54 LYS C C 13 176.412 0.100 . 1 . . . . . . . . 6079 1 549 . 1 1 54 54 LYS CA C 13 58.305 0.100 . 1 . . . . . . . . 6079 1 550 . 1 1 54 54 LYS HA H 1 3.845 0.010 . 1 . . . . . . . . 6079 1 551 . 1 1 54 54 LYS CB C 13 34.076 0.100 . 1 . . . . . . . . 6079 1 552 . 1 1 54 54 LYS HB2 H 1 1.677 0.010 . 1 . . . . . . . . 6079 1 553 . 1 1 54 54 LYS HB3 H 1 1.550 0.010 . 1 . . . . . . . . 6079 1 554 . 1 1 54 54 LYS CG C 13 26.029 0.100 . 1 . . . . . . . . 6079 1 555 . 1 1 54 54 LYS HG2 H 1 1.244 0.010 . 1 . . . . . . . . 6079 1 556 . 1 1 54 54 LYS HG3 H 1 0.994 0.010 . 1 . . . . . . . . 6079 1 557 . 1 1 54 54 LYS CD C 13 30.091 0.100 . 1 . . . . . . . . 6079 1 558 . 1 1 54 54 LYS HD2 H 1 1.433 0.010 . 1 . . . . . . . . 6079 1 559 . 1 1 54 54 LYS CE C 13 42.748 0.100 . 1 . . . . . . . . 6079 1 560 . 1 1 54 54 LYS HE2 H 1 2.774 0.010 . 1 . . . . . . . . 6079 1 561 . 1 1 55 55 PHE H H 1 7.718 0.010 . 1 . . . . . . . . 6079 1 562 . 1 1 55 55 PHE N N 15 116.516 0.100 . 1 . . . . . . . . 6079 1 563 . 1 1 55 55 PHE C C 13 174.077 0.100 . 1 . . . . . . . . 6079 1 564 . 1 1 55 55 PHE CA C 13 56.410 0.100 . 1 . . . . . . . . 6079 1 565 . 1 1 55 55 PHE HA H 1 4.980 0.010 . 1 . . . . . . . . 6079 1 566 . 1 1 55 55 PHE CB C 13 39.230 0.100 . 1 . . . . . . . . 6079 1 567 . 1 1 55 55 PHE HB2 H 1 3.048 0.010 . 1 . . . . . . . . 6079 1 568 . 1 1 55 55 PHE HB3 H 1 2.974 0.010 . 1 . . . . . . . . 6079 1 569 . 1 1 56 56 PRO C C 13 177.232 0.100 . 1 . . . . . . . . 6079 1 570 . 1 1 56 56 PRO CA C 13 64.920 0.100 . 1 . . . . . . . . 6079 1 571 . 1 1 56 56 PRO HA H 1 4.674 0.010 . 1 . . . . . . . . 6079 1 572 . 1 1 56 56 PRO CB C 13 32.130 0.100 . 1 . . . . . . . . 6079 1 573 . 1 1 56 56 PRO HB2 H 1 3.618 0.010 . 1 . . . . . . . . 6079 1 574 . 1 1 56 56 PRO HB3 H 1 3.260 0.010 . 1 . . . . . . . . 6079 1 575 . 1 1 56 56 PRO CG C 13 27.747 0.100 . 1 . . . . . . . . 6079 1 576 . 1 1 56 56 PRO HG2 H 1 1.915 0.010 . 1 . . . . . . . . 6079 1 577 . 1 1 56 56 PRO HG3 H 1 1.856 0.010 . 1 . . . . . . . . 6079 1 578 . 1 1 56 56 PRO CD C 13 51.186 0.100 . 1 . . . . . . . . 6079 1 579 . 1 1 56 56 PRO HD2 H 1 3.591 0.010 . 1 . . . . . . . . 6079 1 580 . 1 1 56 56 PRO HD3 H 1 3.247 0.010 . 1 . . . . . . . . 6079 1 581 . 1 1 57 57 ASN H H 1 8.955 0.010 . 1 . . . . . . . . 6079 1 582 . 1 1 57 57 ASN N N 15 114.762 0.100 . 1 . . . . . . . . 6079 1 583 . 1 1 57 57 ASN C C 13 174.150 0.100 . 1 . . . . . . . . 6079 1 584 . 1 1 57 57 ASN CA C 13 54.065 0.100 . 1 . . . . . . . . 6079 1 585 . 1 1 57 57 ASN HA H 1 4.708 0.010 . 1 . . . . . . . . 6079 1 586 . 1 1 57 57 ASN CB C 13 38.012 0.100 . 1 . . . . . . . . 6079 1 587 . 1 1 57 57 ASN HB2 H 1 2.918 0.010 . 1 . . . . . . . . 6079 1 588 . 1 1 57 57 ASN HB3 H 1 2.821 0.010 . 1 . . . . . . . . 6079 1 589 . 1 1 58 58 VAL H H 1 8.068 0.010 . 1 . . . . . . . . 6079 1 590 . 1 1 58 58 VAL N N 15 125.172 0.100 . 1 . . . . . . . . 6079 1 591 . 1 1 58 58 VAL C C 13 176.411 0.100 . 1 . . . . . . . . 6079 1 592 . 1 1 58 58 VAL CA C 13 61.667 0.100 . 1 . . . . . . . . 6079 1 593 . 1 1 58 58 VAL HA H 1 4.179 0.010 . 1 . . . . . . . . 6079 1 594 . 1 1 58 58 VAL CB C 13 34.455 0.100 . 1 . . . . . . . . 6079 1 595 . 1 1 58 58 VAL HB H 1 2.308 0.010 . 1 . . . . . . . . 6079 1 596 . 1 1 58 58 VAL CG1 C 13 23.997 0.100 . 1 . . . . . . . . 6079 1 597 . 1 1 58 58 VAL HG11 H 1 0.805 0.010 . 1 . . . . . . . . 6079 1 598 . 1 1 58 58 VAL HG12 H 1 0.805 0.010 . 1 . . . . . . . . 6079 1 599 . 1 1 58 58 VAL HG13 H 1 0.805 0.010 . 1 . . . . . . . . 6079 1 600 . 1 1 58 58 VAL CG2 C 13 22.904 0.100 . 1 . . . . . . . . 6079 1 601 . 1 1 58 58 VAL HG21 H 1 -0.041 0.010 . 1 . . . . . . . . 6079 1 602 . 1 1 58 58 VAL HG22 H 1 -0.041 0.010 . 1 . . . . . . . . 6079 1 603 . 1 1 58 58 VAL HG23 H 1 -0.041 0.010 . 1 . . . . . . . . 6079 1 604 . 1 1 59 59 THR H H 1 8.076 0.010 . 1 . . . . . . . . 6079 1 605 . 1 1 59 59 THR N N 15 123.484 0.100 . 1 . . . . . . . . 6079 1 606 . 1 1 59 59 THR C C 13 176.414 0.100 . 1 . . . . . . . . 6079 1 607 . 1 1 59 59 THR CA C 13 63.103 0.100 . 1 . . . . . . . . 6079 1 608 . 1 1 59 59 THR HA H 1 4.387 0.010 . 1 . . . . . . . . 6079 1 609 . 1 1 59 59 THR CB C 13 70.346 0.100 . 1 . . . . . . . . 6079 1 610 . 1 1 59 59 THR HB H 1 3.846 0.010 . 1 . . . . . . . . 6079 1 611 . 1 1 59 59 THR CG2 C 13 22.591 0.100 . 1 . . . . . . . . 6079 1 612 . 1 1 59 59 THR HG21 H 1 0.966 0.010 . 1 . . . . . . . . 6079 1 613 . 1 1 59 59 THR HG22 H 1 0.966 0.010 . 1 . . . . . . . . 6079 1 614 . 1 1 59 59 THR HG23 H 1 0.966 0.010 . 1 . . . . . . . . 6079 1 615 . 1 1 60 60 PHE H H 1 9.240 0.010 . 1 . . . . . . . . 6079 1 616 . 1 1 60 60 PHE N N 15 128.386 0.100 . 1 . . . . . . . . 6079 1 617 . 1 1 60 60 PHE C C 13 176.578 0.100 . 1 . . . . . . . . 6079 1 618 . 1 1 60 60 PHE CA C 13 57.233 0.100 . 1 . . . . . . . . 6079 1 619 . 1 1 60 60 PHE HA H 1 5.017 0.010 . 1 . . . . . . . . 6079 1 620 . 1 1 60 60 PHE CB C 13 40.073 0.100 . 1 . . . . . . . . 6079 1 621 . 1 1 60 60 PHE HB2 H 1 2.689 0.010 . 1 . . . . . . . . 6079 1 622 . 1 1 60 60 PHE HB3 H 1 2.157 0.010 . 1 . . . . . . . . 6079 1 623 . 1 1 61 61 LEU H H 1 9.108 0.010 . 1 . . . . . . . . 6079 1 624 . 1 1 61 61 LEU N N 15 121.353 0.100 . 1 . . . . . . . . 6079 1 625 . 1 1 61 61 LEU C C 13 176.354 0.100 . 1 . . . . . . . . 6079 1 626 . 1 1 61 61 LEU CA C 13 53.022 0.100 . 1 . . . . . . . . 6079 1 627 . 1 1 61 61 LEU HA H 1 5.426 0.010 . 1 . . . . . . . . 6079 1 628 . 1 1 61 61 LEU CB C 13 46.030 0.100 . 1 . . . . . . . . 6079 1 629 . 1 1 61 61 LEU HB2 H 1 1.617 0.010 . 1 . . . . . . . . 6079 1 630 . 1 1 61 61 LEU HB3 H 1 1.224 0.010 . 1 . . . . . . . . 6079 1 631 . 1 1 61 61 LEU CG C 13 27.590 0.100 . 1 . . . . . . . . 6079 1 632 . 1 1 61 61 LEU HG H 1 1.310 0.010 . 1 . . . . . . . . 6079 1 633 . 1 1 61 61 LEU CD1 C 13 26.810 0.100 . 1 . . . . . . . . 6079 1 634 . 1 1 61 61 LEU HD11 H 1 0.510 0.010 . 1 . . . . . . . . 6079 1 635 . 1 1 61 61 LEU HD12 H 1 0.510 0.010 . 1 . . . . . . . . 6079 1 636 . 1 1 61 61 LEU HD13 H 1 0.510 0.010 . 1 . . . . . . . . 6079 1 637 . 1 1 61 61 LEU CD2 C 13 24.620 0.100 . 1 . . . . . . . . 6079 1 638 . 1 1 62 62 LYS HD2 H 1 1.527 0.010 . 1 . . . . . . . . 6079 1 639 . 1 1 62 62 LYS H H 1 8.524 0.010 . 1 . . . . . . . . 6079 1 640 . 1 1 62 62 LYS N N 15 121.704 0.100 . 1 . . . . . . . . 6079 1 641 . 1 1 62 62 LYS C C 13 175.225 0.100 . 1 . . . . . . . . 6079 1 642 . 1 1 62 62 LYS CA C 13 55.456 0.100 . 1 . . . . . . . . 6079 1 643 . 1 1 62 62 LYS HA H 1 4.853 0.010 . 1 . . . . . . . . 6079 1 644 . 1 1 62 62 LYS CB C 13 36.619 0.100 . 1 . . . . . . . . 6079 1 645 . 1 1 62 62 LYS HB2 H 1 1.547 0.010 . 1 . . . . . . . . 6079 1 646 . 1 1 62 62 LYS HB3 H 1 1.452 0.010 . 1 . . . . . . . . 6079 1 647 . 1 1 62 62 LYS CG C 13 25.560 0.100 . 1 . . . . . . . . 6079 1 648 . 1 1 62 62 LYS HG2 H 1 1.098 0.010 . 1 . . . . . . . . 6079 1 649 . 1 1 62 62 LYS HG3 H 1 0.920 0.010 . 1 . . . . . . . . 6079 1 650 . 1 1 62 62 LYS CD C 13 30.716 0.100 . 1 . . . . . . . . 6079 1 651 . 1 1 62 62 LYS HD3 H 1 1.462 0.010 . 1 . . . . . . . . 6079 1 652 . 1 1 62 62 LYS CE C 13 42.436 0.100 . 1 . . . . . . . . 6079 1 653 . 1 1 62 62 LYS HE2 H 1 2.723 0.010 . 1 . . . . . . . . 6079 1 654 . 1 1 63 63 VAL H H 1 8.639 0.010 . 1 . . . . . . . . 6079 1 655 . 1 1 63 63 VAL N N 15 128.995 0.100 . 1 . . . . . . . . 6079 1 656 . 1 1 63 63 VAL C C 13 173.225 0.100 . 1 . . . . . . . . 6079 1 657 . 1 1 63 63 VAL CA C 13 62.090 0.100 . 1 . . . . . . . . 6079 1 658 . 1 1 63 63 VAL HA H 1 3.761 0.010 . 1 . . . . . . . . 6079 1 659 . 1 1 63 63 VAL CB C 13 35.410 0.100 . 1 . . . . . . . . 6079 1 660 . 1 1 63 63 VAL HB H 1 1.075 0.010 . 1 . . . . . . . . 6079 1 661 . 1 1 63 63 VAL CG1 C 13 22.747 0.100 . 1 . . . . . . . . 6079 1 662 . 1 1 63 63 VAL HG11 H 1 0.610 0.010 . 1 . . . . . . . . 6079 1 663 . 1 1 63 63 VAL HG12 H 1 0.610 0.010 . 1 . . . . . . . . 6079 1 664 . 1 1 63 63 VAL HG13 H 1 0.610 0.010 . 1 . . . . . . . . 6079 1 665 . 1 1 63 63 VAL CG2 C 13 22.122 0.100 . 1 . . . . . . . . 6079 1 666 . 1 1 63 63 VAL HG21 H 1 0.293 0.010 . 1 . . . . . . . . 6079 1 667 . 1 1 63 63 VAL HG22 H 1 0.293 0.010 . 1 . . . . . . . . 6079 1 668 . 1 1 63 63 VAL HG23 H 1 0.293 0.010 . 1 . . . . . . . . 6079 1 669 . 1 1 64 64 ASP H H 1 9.161 0.010 . 1 . . . . . . . . 6079 1 670 . 1 1 64 64 ASP N N 15 129.241 0.100 . 1 . . . . . . . . 6079 1 671 . 1 1 64 64 ASP C C 13 178.455 0.100 . 1 . . . . . . . . 6079 1 672 . 1 1 64 64 ASP CA C 13 53.085 0.100 . 1 . . . . . . . . 6079 1 673 . 1 1 64 64 ASP HA H 1 4.834 0.010 . 1 . . . . . . . . 6079 1 674 . 1 1 64 64 ASP CB C 13 42.780 0.100 . 1 . . . . . . . . 6079 1 675 . 1 1 64 64 ASP HB2 H 1 2.836 0.010 . 1 . . . . . . . . 6079 1 676 . 1 1 64 64 ASP HB3 H 1 2.192 0.010 . 1 . . . . . . . . 6079 1 677 . 1 1 65 65 VAL H H 1 8.801 0.010 . 1 . . . . . . . . 6079 1 678 . 1 1 65 65 VAL N N 15 121.704 0.100 . 1 . . . . . . . . 6079 1 679 . 1 1 65 65 VAL C C 13 176.284 0.100 . 1 . . . . . . . . 6079 1 680 . 1 1 65 65 VAL CA C 13 65.313 0.100 . 1 . . . . . . . . 6079 1 681 . 1 1 65 65 VAL HA H 1 3.557 0.010 . 1 . . . . . . . . 6079 1 682 . 1 1 65 65 VAL CB C 13 31.540 0.100 . 1 . . . . . . . . 6079 1 683 . 1 1 65 65 VAL HB H 1 2.134 0.010 . 1 . . . . . . . . 6079 1 684 . 1 1 65 65 VAL CG1 C 13 23.060 0.100 . 1 . . . . . . . . 6079 1 685 . 1 1 65 65 VAL HG11 H 1 0.993 0.010 . 1 . . . . . . . . 6079 1 686 . 1 1 65 65 VAL HG12 H 1 0.993 0.010 . 1 . . . . . . . . 6079 1 687 . 1 1 65 65 VAL HG13 H 1 0.993 0.010 . 1 . . . . . . . . 6079 1 688 . 1 1 65 65 VAL CG2 C 13 19.153 0.100 . 1 . . . . . . . . 6079 1 689 . 1 1 65 65 VAL HG21 H 1 0.902 0.010 . 1 . . . . . . . . 6079 1 690 . 1 1 65 65 VAL HG22 H 1 0.902 0.010 . 1 . . . . . . . . 6079 1 691 . 1 1 65 65 VAL HG23 H 1 0.902 0.010 . 1 . . . . . . . . 6079 1 692 . 1 1 66 66 ASP H H 1 8.428 0.010 . 1 . . . . . . . . 6079 1 693 . 1 1 66 66 ASP N N 15 118.248 0.100 . 1 . . . . . . . . 6079 1 694 . 1 1 66 66 ASP C C 13 178.452 0.100 . 1 . . . . . . . . 6079 1 695 . 1 1 66 66 ASP CA C 13 56.652 0.100 . 1 . . . . . . . . 6079 1 696 . 1 1 66 66 ASP HA H 1 4.725 0.010 . 1 . . . . . . . . 6079 1 697 . 1 1 66 66 ASP CB C 13 41.416 0.100 . 1 . . . . . . . . 6079 1 698 . 1 1 66 66 ASP HB2 H 1 2.797 0.010 . 1 . . . . . . . . 6079 1 699 . 1 1 66 66 ASP HB3 H 1 2.693 0.010 . 1 . . . . . . . . 6079 1 700 . 1 1 67 67 GLU H H 1 8.011 0.010 . 1 . . . . . . . . 6079 1 701 . 1 1 67 67 GLU N N 15 121.261 0.100 . 1 . . . . . . . . 6079 1 702 . 1 1 67 67 GLU C C 13 176.424 0.100 . 1 . . . . . . . . 6079 1 703 . 1 1 67 67 GLU CA C 13 58.865 0.100 . 1 . . . . . . . . 6079 1 704 . 1 1 67 67 GLU HA H 1 4.243 0.010 . 1 . . . . . . . . 6079 1 705 . 1 1 67 67 GLU CB C 13 31.655 0.100 . 1 . . . . . . . . 6079 1 706 . 1 1 67 67 GLU HB2 H 1 2.362 0.010 . 1 . . . . . . . . 6079 1 707 . 1 1 67 67 GLU HB3 H 1 2.362 0.010 . 1 . . . . . . . . 6079 1 708 . 1 1 67 67 GLU CG C 13 37.435 0.100 . 1 . . . . . . . . 6079 1 709 . 1 1 67 67 GLU HG2 H 1 2.360 0.010 . 1 . . . . . . . . 6079 1 710 . 1 1 68 68 LEU H H 1 7.922 0.010 . 1 . . . . . . . . 6079 1 711 . 1 1 68 68 LEU N N 15 121.705 0.100 . 1 . . . . . . . . 6079 1 712 . 1 1 68 68 LEU C C 13 176.656 0.100 . 1 . . . . . . . . 6079 1 713 . 1 1 68 68 LEU CA C 13 52.689 0.100 . 1 . . . . . . . . 6079 1 714 . 1 1 68 68 LEU HA H 1 4.739 0.010 . 1 . . . . . . . . 6079 1 715 . 1 1 68 68 LEU CB C 13 41.589 0.100 . 1 . . . . . . . . 6079 1 716 . 1 1 68 68 LEU HB2 H 1 1.488 0.010 . 1 . . . . . . . . 6079 1 717 . 1 1 68 68 LEU HB3 H 1 1.425 0.010 . 1 . . . . . . . . 6079 1 718 . 1 1 68 68 LEU CG C 13 28.060 0.100 . 1 . . . . . . . . 6079 1 719 . 1 1 68 68 LEU HG H 1 1.393 0.010 . 1 . . . . . . . . 6079 1 720 . 1 1 68 68 LEU CD1 C 13 26.341 0.100 . 1 . . . . . . . . 6079 1 721 . 1 1 68 68 LEU HD11 H 1 0.655 0.010 . 1 . . . . . . . . 6079 1 722 . 1 1 68 68 LEU HD12 H 1 0.655 0.010 . 1 . . . . . . . . 6079 1 723 . 1 1 68 68 LEU HD13 H 1 0.655 0.010 . 1 . . . . . . . . 6079 1 724 . 1 1 68 68 LEU CD2 C 13 25.091 0.100 . 1 . . . . . . . . 6079 1 725 . 1 1 68 68 LEU HD21 H 1 0.651 0.010 . 1 . . . . . . . . 6079 1 726 . 1 1 68 68 LEU HD22 H 1 0.651 0.010 . 1 . . . . . . . . 6079 1 727 . 1 1 68 68 LEU HD23 H 1 0.651 0.010 . 1 . . . . . . . . 6079 1 728 . 1 1 69 69 LYS H H 1 7.367 0.010 . 1 . . . . . . . . 6079 1 729 . 1 1 69 69 LYS N N 15 124.196 0.100 . 1 . . . . . . . . 6079 1 730 . 1 1 69 69 LYS C C 13 179.150 0.100 . 1 . . . . . . . . 6079 1 731 . 1 1 69 69 LYS CA C 13 60.661 0.100 . 1 . . . . . . . . 6079 1 732 . 1 1 69 69 LYS HA H 1 4.047 0.010 . 1 . . . . . . . . 6079 1 733 . 1 1 69 69 LYS CB C 13 33.170 0.100 . 1 . . . . . . . . 6079 1 734 . 1 1 69 69 LYS HB2 H 1 1.909 0.010 . 1 . . . . . . . . 6079 1 735 . 1 1 69 69 LYS HB3 H 1 1.708 0.010 . 1 . . . . . . . . 6079 1 736 . 1 1 69 69 LYS CG C 13 25.247 0.100 . 1 . . . . . . . . 6079 1 737 . 1 1 69 69 LYS HG2 H 1 1.415 0.010 . 1 . . . . . . . . 6079 1 738 . 1 1 69 69 LYS CD C 13 29.935 0.100 . 1 . . . . . . . . 6079 1 739 . 1 1 69 69 LYS HD2 H 1 1.675 0.010 . 1 . . . . . . . . 6079 1 740 . 1 1 69 69 LYS CE C 13 42.904 0.100 . 1 . . . . . . . . 6079 1 741 . 1 1 69 69 LYS HE2 H 1 3.036 0.010 . 1 . . . . . . . . 6079 1 742 . 1 1 70 70 ALA H H 1 8.640 0.010 . 1 . . . . . . . . 6079 1 743 . 1 1 70 70 ALA N N 15 117.750 0.100 . 1 . . . . . . . . 6079 1 744 . 1 1 70 70 ALA C C 13 181.491 0.100 . 1 . . . . . . . . 6079 1 745 . 1 1 70 70 ALA CA C 13 55.445 0.100 . 1 . . . . . . . . 6079 1 746 . 1 1 70 70 ALA HA H 1 4.078 0.010 . 1 . . . . . . . . 6079 1 747 . 1 1 70 70 ALA CB C 13 19.016 0.100 . 1 . . . . . . . . 6079 1 748 . 1 1 70 70 ALA HB1 H 1 1.323 0.010 . 1 . . . . . . . . 6079 1 749 . 1 1 70 70 ALA HB2 H 1 1.323 0.010 . 1 . . . . . . . . 6079 1 750 . 1 1 70 70 ALA HB3 H 1 1.323 0.010 . 1 . . . . . . . . 6079 1 751 . 1 1 71 71 VAL H H 1 6.869 0.010 . 1 . . . . . . . . 6079 1 752 . 1 1 71 71 VAL N N 15 118.274 0.100 . 1 . . . . . . . . 6079 1 753 . 1 1 71 71 VAL C C 13 177.738 0.100 . 1 . . . . . . . . 6079 1 754 . 1 1 71 71 VAL CA C 13 65.948 0.100 . 1 . . . . . . . . 6079 1 755 . 1 1 71 71 VAL HA H 1 3.622 0.010 . 1 . . . . . . . . 6079 1 756 . 1 1 71 71 VAL CB C 13 32.106 0.100 . 1 . . . . . . . . 6079 1 757 . 1 1 71 71 VAL HB H 1 1.684 0.010 . 1 . . . . . . . . 6079 1 758 . 1 1 71 71 VAL CG1 C 13 23.216 0.100 . 1 . . . . . . . . 6079 1 759 . 1 1 71 71 VAL HG11 H 1 0.486 0.010 . 1 . . . . . . . . 6079 1 760 . 1 1 71 71 VAL HG12 H 1 0.486 0.010 . 1 . . . . . . . . 6079 1 761 . 1 1 71 71 VAL HG13 H 1 0.486 0.010 . 1 . . . . . . . . 6079 1 762 . 1 1 71 71 VAL CG2 C 13 20.872 0.100 . 1 . . . . . . . . 6079 1 763 . 1 1 71 71 VAL HG21 H 1 0.151 0.010 . 1 . . . . . . . . 6079 1 764 . 1 1 71 71 VAL HG22 H 1 0.151 0.010 . 1 . . . . . . . . 6079 1 765 . 1 1 71 71 VAL HG23 H 1 0.151 0.010 . 1 . . . . . . . . 6079 1 766 . 1 1 72 72 ALA H H 1 7.250 0.010 . 1 . . . . . . . . 6079 1 767 . 1 1 72 72 ALA N N 15 121.354 0.100 . 1 . . . . . . . . 6079 1 768 . 1 1 72 72 ALA C C 13 179.935 0.100 . 1 . . . . . . . . 6079 1 769 . 1 1 72 72 ALA CA C 13 55.644 0.100 . 1 . . . . . . . . 6079 1 770 . 1 1 72 72 ALA HA H 1 3.450 0.010 . 1 . . . . . . . . 6079 1 771 . 1 1 72 72 ALA CB C 13 18.514 0.100 . 1 . . . . . . . . 6079 1 772 . 1 1 72 72 ALA HB1 H 1 1.197 0.010 . 1 . . . . . . . . 6079 1 773 . 1 1 72 72 ALA HB2 H 1 1.197 0.010 . 1 . . . . . . . . 6079 1 774 . 1 1 72 72 ALA HB3 H 1 1.197 0.010 . 1 . . . . . . . . 6079 1 775 . 1 1 73 73 GLU H H 1 8.201 0.010 . 1 . . . . . . . . 6079 1 776 . 1 1 73 73 GLU N N 15 116.076 0.100 . 1 . . . . . . . . 6079 1 777 . 1 1 73 73 GLU C C 13 181.039 0.100 . 1 . . . . . . . . 6079 1 778 . 1 1 73 73 GLU CA C 13 59.579 0.100 . 1 . . . . . . . . 6079 1 779 . 1 1 73 73 GLU HA H 1 3.982 0.010 . 1 . . . . . . . . 6079 1 780 . 1 1 73 73 GLU CB C 13 29.963 0.100 . 1 . . . . . . . . 6079 1 781 . 1 1 73 73 GLU HB2 H 1 2.066 0.010 . 1 . . . . . . . . 6079 1 782 . 1 1 73 73 GLU HB3 H 1 1.959 0.010 . 1 . . . . . . . . 6079 1 783 . 1 1 73 73 GLU CG C 13 37.123 0.100 . 1 . . . . . . . . 6079 1 784 . 1 1 73 73 GLU HG2 H 1 2.360 0.010 . 1 . . . . . . . . 6079 1 785 . 1 1 73 73 GLU HG3 H 1 2.111 0.010 . 1 . . . . . . . . 6079 1 786 . 1 1 74 74 GLU H H 1 7.586 0.010 . 1 . . . . . . . . 6079 1 787 . 1 1 74 74 GLU N N 15 122.095 0.100 . 1 . . . . . . . . 6079 1 788 . 1 1 74 74 GLU C C 13 177.894 0.100 . 1 . . . . . . . . 6079 1 789 . 1 1 74 74 GLU CA C 13 59.472 0.100 . 1 . . . . . . . . 6079 1 790 . 1 1 74 74 GLU HA H 1 3.711 0.010 . 1 . . . . . . . . 6079 1 791 . 1 1 74 74 GLU CB C 13 29.456 0.100 . 1 . . . . . . . . 6079 1 792 . 1 1 74 74 GLU HB2 H 1 1.938 0.010 . 1 . . . . . . . . 6079 1 793 . 1 1 74 74 GLU HB3 H 1 1.938 0.010 . 1 . . . . . . . . 6079 1 794 . 1 1 74 74 GLU CG C 13 36.029 0.100 . 1 . . . . . . . . 6079 1 795 . 1 1 74 74 GLU HG2 H 1 1.928 0.010 . 1 . . . . . . . . 6079 1 796 . 1 1 74 74 GLU HG3 H 1 1.488 0.010 . 1 . . . . . . . . 6079 1 797 . 1 1 75 75 TRP H H 1 6.989 0.010 . 1 . . . . . . . . 6079 1 798 . 1 1 75 75 TRP N N 15 116.423 0.100 . 1 . . . . . . . . 6079 1 799 . 1 1 75 75 TRP C C 13 174.507 0.100 . 1 . . . . . . . . 6079 1 800 . 1 1 75 75 TRP CA C 13 57.442 0.100 . 1 . . . . . . . . 6079 1 801 . 1 1 75 75 TRP HA H 1 4.225 0.010 . 1 . . . . . . . . 6079 1 802 . 1 1 75 75 TRP CB C 13 28.908 0.100 . 1 . . . . . . . . 6079 1 803 . 1 1 75 75 TRP HB2 H 1 3.402 0.010 . 1 . . . . . . . . 6079 1 804 . 1 1 75 75 TRP HB3 H 1 2.248 0.010 . 1 . . . . . . . . 6079 1 805 . 1 1 76 76 ASN H H 1 7.762 0.010 . 1 . . . . . . . . 6079 1 806 . 1 1 76 76 ASN N N 15 116.690 0.100 . 1 . . . . . . . . 6079 1 807 . 1 1 76 76 ASN C C 13 175.042 0.100 . 1 . . . . . . . . 6079 1 808 . 1 1 76 76 ASN CA C 13 54.554 0.100 . 1 . . . . . . . . 6079 1 809 . 1 1 76 76 ASN HA H 1 4.177 0.010 . 1 . . . . . . . . 6079 1 810 . 1 1 76 76 ASN CB C 13 37.763 0.100 . 1 . . . . . . . . 6079 1 811 . 1 1 76 76 ASN HB2 H 1 3.383 0.010 . 1 . . . . . . . . 6079 1 812 . 1 1 76 76 ASN HB3 H 1 2.215 0.010 . 1 . . . . . . . . 6079 1 813 . 1 1 77 77 VAL H H 1 7.586 0.010 . 1 . . . . . . . . 6079 1 814 . 1 1 77 77 VAL N N 15 118.892 0.100 . 1 . . . . . . . . 6079 1 815 . 1 1 77 77 VAL C C 13 176.809 0.100 . 1 . . . . . . . . 6079 1 816 . 1 1 77 77 VAL CA C 13 65.134 0.100 . 1 . . . . . . . . 6079 1 817 . 1 1 77 77 VAL HA H 1 3.537 0.010 . 1 . . . . . . . . 6079 1 818 . 1 1 77 77 VAL CB C 13 31.257 0.100 . 1 . . . . . . . . 6079 1 819 . 1 1 77 77 VAL HB H 1 1.452 0.010 . 1 . . . . . . . . 6079 1 820 . 1 1 77 77 VAL CG1 C 13 21.966 0.100 . 1 . . . . . . . . 6079 1 821 . 1 1 77 77 VAL HG11 H 1 0.580 0.010 . 1 . . . . . . . . 6079 1 822 . 1 1 77 77 VAL HG12 H 1 0.580 0.010 . 1 . . . . . . . . 6079 1 823 . 1 1 77 77 VAL HG13 H 1 0.580 0.010 . 1 . . . . . . . . 6079 1 824 . 1 1 77 77 VAL CG2 C 13 22.435 0.100 . 1 . . . . . . . . 6079 1 825 . 1 1 77 77 VAL HG21 H 1 -0.082 0.010 . 1 . . . . . . . . 6079 1 826 . 1 1 77 77 VAL HG22 H 1 -0.082 0.010 . 1 . . . . . . . . 6079 1 827 . 1 1 77 77 VAL HG23 H 1 -0.082 0.010 . 1 . . . . . . . . 6079 1 828 . 1 1 78 78 GLU H H 1 8.727 0.010 . 1 . . . . . . . . 6079 1 829 . 1 1 78 78 GLU N N 15 128.651 0.100 . 1 . . . . . . . . 6079 1 830 . 1 1 78 78 GLU C C 13 175.319 0.100 . 1 . . . . . . . . 6079 1 831 . 1 1 78 78 GLU CA C 13 56.833 0.100 . 1 . . . . . . . . 6079 1 832 . 1 1 78 78 GLU HA H 1 4.356 0.010 . 1 . . . . . . . . 6079 1 833 . 1 1 78 78 GLU CB C 13 32.778 0.100 . 1 . . . . . . . . 6079 1 834 . 1 1 78 78 GLU HB2 H 1 1.850 0.010 . 1 . . . . . . . . 6079 1 835 . 1 1 78 78 GLU HB3 H 1 1.630 0.010 . 1 . . . . . . . . 6079 1 836 . 1 1 78 78 GLU CG C 13 36.654 0.100 . 1 . . . . . . . . 6079 1 837 . 1 1 78 78 GLU HG2 H 1 2.115 0.010 . 1 . . . . . . . . 6079 1 838 . 1 1 78 78 GLU HG3 H 1 2.000 0.010 . 1 . . . . . . . . 6079 1 839 . 1 1 79 79 ALA H H 1 7.659 0.010 . 1 . . . . . . . . 6079 1 840 . 1 1 79 79 ALA N N 15 122.935 0.100 . 1 . . . . . . . . 6079 1 841 . 1 1 79 79 ALA C C 13 176.200 0.100 . 1 . . . . . . . . 6079 1 842 . 1 1 79 79 ALA CA C 13 52.006 0.100 . 1 . . . . . . . . 6079 1 843 . 1 1 79 79 ALA HA H 1 4.411 0.010 . 1 . . . . . . . . 6079 1 844 . 1 1 79 79 ALA CB C 13 21.620 0.100 . 1 . . . . . . . . 6079 1 845 . 1 1 79 79 ALA HB1 H 1 1.237 0.010 . 1 . . . . . . . . 6079 1 846 . 1 1 79 79 ALA HB2 H 1 1.237 0.010 . 1 . . . . . . . . 6079 1 847 . 1 1 79 79 ALA HB3 H 1 1.237 0.010 . 1 . . . . . . . . 6079 1 848 . 1 1 80 80 MET H H 1 8.327 0.010 . 1 . . . . . . . . 6079 1 849 . 1 1 80 80 MET N N 15 118.191 0.100 . 1 . . . . . . . . 6079 1 850 . 1 1 80 80 MET C C 13 174.857 0.100 . 1 . . . . . . . . 6079 1 851 . 1 1 80 80 MET CA C 13 52.570 0.100 . 1 . . . . . . . . 6079 1 852 . 1 1 80 80 MET HA H 1 4.910 0.010 . 1 . . . . . . . . 6079 1 853 . 1 1 80 80 MET CB C 13 34.163 0.100 . 1 . . . . . . . . 6079 1 854 . 1 1 80 80 MET HB2 H 1 1.865 0.010 . 1 . . . . . . . . 6079 1 855 . 1 1 80 80 MET HB3 H 1 1.660 0.010 . 1 . . . . . . . . 6079 1 856 . 1 1 80 80 MET CE C 13 18.216 0.100 . 1 . . . . . . . . 6079 1 857 . 1 1 80 80 MET HE1 H 1 1.679 0.010 . 1 . . . . . . . . 6079 1 858 . 1 1 80 80 MET HE2 H 1 1.679 0.010 . 1 . . . . . . . . 6079 1 859 . 1 1 80 80 MET HE3 H 1 1.679 0.010 . 1 . . . . . . . . 6079 1 860 . 1 1 81 81 PRO C C 13 176.701 0.100 . 1 . . . . . . . . 6079 1 861 . 1 1 81 81 PRO CA C 13 63.910 0.100 . 1 . . . . . . . . 6079 1 862 . 1 1 81 81 PRO HA H 1 4.958 0.010 . 1 . . . . . . . . 6079 1 863 . 1 1 81 81 PRO CB C 13 34.860 0.100 . 1 . . . . . . . . 6079 1 864 . 1 1 81 81 PRO HB2 H 1 2.120 0.010 . 1 . . . . . . . . 6079 1 865 . 1 1 81 81 PRO HB3 H 1 1.430 0.010 . 1 . . . . . . . . 6079 1 866 . 1 1 81 81 PRO CG C 13 25.560 0.100 . 1 . . . . . . . . 6079 1 867 . 1 1 81 81 PRO HG2 H 1 1.840 0.010 . 1 . . . . . . . . 6079 1 868 . 1 1 81 81 PRO HG3 H 1 1.630 0.010 . 1 . . . . . . . . 6079 1 869 . 1 1 81 81 PRO CD C 13 50.240 0.100 . 1 . . . . . . . . 6079 1 870 . 1 1 81 81 PRO HD2 H 1 3.620 0.010 . 1 . . . . . . . . 6079 1 871 . 1 1 81 81 PRO HD3 H 1 3.240 0.010 . 1 . . . . . . . . 6079 1 872 . 1 1 82 82 THR H H 1 7.849 0.010 . 1 . . . . . . . . 6079 1 873 . 1 1 82 82 THR N N 15 115.112 0.100 . 1 . . . . . . . . 6079 1 874 . 1 1 82 82 THR C C 13 172.120 0.100 . 1 . . . . . . . . 6079 1 875 . 1 1 82 82 THR CA C 13 63.934 0.100 . 1 . . . . . . . . 6079 1 876 . 1 1 82 82 THR HA H 1 4.830 0.010 . 1 . . . . . . . . 6079 1 877 . 1 1 82 82 THR CB C 13 73.453 0.100 . 1 . . . . . . . . 6079 1 878 . 1 1 82 82 THR HB H 1 3.864 0.010 . 1 . . . . . . . . 6079 1 879 . 1 1 82 82 THR CG2 C 13 21.966 0.100 . 1 . . . . . . . . 6079 1 880 . 1 1 82 82 THR HG21 H 1 1.200 0.010 . 1 . . . . . . . . 6079 1 881 . 1 1 82 82 THR HG22 H 1 1.200 0.010 . 1 . . . . . . . . 6079 1 882 . 1 1 82 82 THR HG23 H 1 1.200 0.010 . 1 . . . . . . . . 6079 1 883 . 1 1 83 83 PHE H H 1 9.314 0.010 . 1 . . . . . . . . 6079 1 884 . 1 1 83 83 PHE N N 15 124.615 0.100 . 1 . . . . . . . . 6079 1 885 . 1 1 83 83 PHE C C 13 176.415 0.100 . 1 . . . . . . . . 6079 1 886 . 1 1 83 83 PHE CA C 13 56.163 0.100 . 1 . . . . . . . . 6079 1 887 . 1 1 83 83 PHE HA H 1 5.875 0.010 . 1 . . . . . . . . 6079 1 888 . 1 1 83 83 PHE CB C 13 41.490 0.100 . 1 . . . . . . . . 6079 1 889 . 1 1 83 83 PHE HB2 H 1 2.990 0.010 . 1 . . . . . . . . 6079 1 890 . 1 1 83 83 PHE HB3 H 1 2.390 0.010 . 1 . . . . . . . . 6079 1 891 . 1 1 84 84 ILE H H 1 8.523 0.010 . 1 . . . . . . . . 6079 1 892 . 1 1 84 84 ILE N N 15 117.048 0.100 . 1 . . . . . . . . 6079 1 893 . 1 1 84 84 ILE C C 13 173.610 0.100 . 1 . . . . . . . . 6079 1 894 . 1 1 84 84 ILE CA C 13 60.317 0.100 . 1 . . . . . . . . 6079 1 895 . 1 1 84 84 ILE HA H 1 4.993 0.010 . 1 . . . . . . . . 6079 1 896 . 1 1 84 84 ILE CB C 13 41.036 0.100 . 1 . . . . . . . . 6079 1 897 . 1 1 84 84 ILE HB H 1 1.716 0.010 . 1 . . . . . . . . 6079 1 898 . 1 1 84 84 ILE CG1 C 13 27.904 0.100 . 1 . . . . . . . . 6079 1 899 . 1 1 84 84 ILE HG12 H 1 1.313 0.010 . 1 . . . . . . . . 6079 1 900 . 1 1 84 84 ILE HG13 H 1 1.093 0.010 . 1 . . . . . . . . 6079 1 901 . 1 1 84 84 ILE CG2 C 13 18.060 0.100 . 1 . . . . . . . . 6079 1 902 . 1 1 84 84 ILE HG21 H 1 0.827 0.010 . 1 . . . . . . . . 6079 1 903 . 1 1 84 84 ILE HG22 H 1 0.827 0.010 . 1 . . . . . . . . 6079 1 904 . 1 1 84 84 ILE HG23 H 1 0.827 0.010 . 1 . . . . . . . . 6079 1 905 . 1 1 84 84 ILE CD1 C 13 13.528 0.100 . 1 . . . . . . . . 6079 1 906 . 1 1 84 84 ILE HD11 H 1 0.387 0.010 . 1 . . . . . . . . 6079 1 907 . 1 1 84 84 ILE HD12 H 1 0.387 0.010 . 1 . . . . . . . . 6079 1 908 . 1 1 84 84 ILE HD13 H 1 0.387 0.010 . 1 . . . . . . . . 6079 1 909 . 1 1 85 85 PHE H H 1 8.143 0.010 . 1 . . . . . . . . 6079 1 910 . 1 1 85 85 PHE N N 15 123.497 0.100 . 1 . . . . . . . . 6079 1 911 . 1 1 85 85 PHE C C 13 176.728 0.100 . 1 . . . . . . . . 6079 1 912 . 1 1 85 85 PHE CA C 13 56.887 0.100 . 1 . . . . . . . . 6079 1 913 . 1 1 85 85 PHE HA H 1 4.938 0.010 . 1 . . . . . . . . 6079 1 914 . 1 1 85 85 PHE CB C 13 40.334 0.100 . 1 . . . . . . . . 6079 1 915 . 1 1 85 85 PHE HB2 H 1 2.723 0.010 . 1 . . . . . . . . 6079 1 916 . 1 1 85 85 PHE HB3 H 1 2.119 0.010 . 1 . . . . . . . . 6079 1 917 . 1 1 86 86 LEU H H 1 9.588 0.010 . 1 . . . . . . . . 6079 1 918 . 1 1 86 86 LEU N N 15 126.152 0.100 . 1 . . . . . . . . 6079 1 919 . 1 1 86 86 LEU C C 13 176.283 0.100 . 1 . . . . . . . . 6079 1 920 . 1 1 86 86 LEU CA C 13 53.985 0.100 . 1 . . . . . . . . 6079 1 921 . 1 1 86 86 LEU HA H 1 5.316 0.010 . 1 . . . . . . . . 6079 1 922 . 1 1 86 86 LEU CB C 13 46.848 0.100 . 1 . . . . . . . . 6079 1 923 . 1 1 86 86 LEU HB2 H 1 1.568 0.010 . 1 . . . . . . . . 6079 1 924 . 1 1 86 86 LEU HB3 H 1 1.148 0.010 . 1 . . . . . . . . 6079 1 925 . 1 1 86 86 LEU CG C 13 26.966 0.100 . 1 . . . . . . . . 6079 1 926 . 1 1 86 86 LEU HG H 1 1.173 0.010 . 1 . . . . . . . . 6079 1 927 . 1 1 86 86 LEU CD1 C 13 24.779 0.100 . 1 . . . . . . . . 6079 1 928 . 1 1 86 86 LEU HD11 H 1 0.479 0.010 . 1 . . . . . . . . 6079 1 929 . 1 1 86 86 LEU HD12 H 1 0.479 0.010 . 1 . . . . . . . . 6079 1 930 . 1 1 86 86 LEU HD13 H 1 0.479 0.010 . 1 . . . . . . . . 6079 1 931 . 1 1 86 86 LEU CD2 C 13 26.654 0.100 . 1 . . . . . . . . 6079 1 932 . 1 1 86 86 LEU HD21 H 1 0.497 0.010 . 1 . . . . . . . . 6079 1 933 . 1 1 86 86 LEU HD22 H 1 0.497 0.010 . 1 . . . . . . . . 6079 1 934 . 1 1 86 86 LEU HD23 H 1 0.497 0.010 . 1 . . . . . . . . 6079 1 935 . 1 1 87 87 LYS H H 1 8.612 0.010 . 1 . . . . . . . . 6079 1 936 . 1 1 87 87 LYS N N 15 119.417 0.100 . 1 . . . . . . . . 6079 1 937 . 1 1 87 87 LYS C C 13 177.696 0.100 . 1 . . . . . . . . 6079 1 938 . 1 1 87 87 LYS CA C 13 57.023 0.100 . 1 . . . . . . . . 6079 1 939 . 1 1 87 87 LYS HA H 1 4.534 0.010 . 1 . . . . . . . . 6079 1 940 . 1 1 87 87 LYS CB C 13 37.400 0.100 . 1 . . . . . . . . 6079 1 941 . 1 1 87 87 LYS HB2 H 1 1.542 0.010 . 1 . . . . . . . . 6079 1 942 . 1 1 87 87 LYS HB3 H 1 1.446 0.010 . 1 . . . . . . . . 6079 1 943 . 1 1 87 87 LYS CG C 13 26.654 0.100 . 1 . . . . . . . . 6079 1 944 . 1 1 87 87 LYS HG2 H 1 1.231 0.010 . 1 . . . . . . . . 6079 1 945 . 1 1 87 87 LYS CD C 13 31.029 0.100 . 1 . . . . . . . . 6079 1 946 . 1 1 87 87 LYS HD2 H 1 1.742 0.010 . 1 . . . . . . . . 6079 1 947 . 1 1 87 87 LYS CE C 13 42.904 0.100 . 1 . . . . . . . . 6079 1 948 . 1 1 87 87 LYS HE2 H 1 2.971 0.010 . 1 . . . . . . . . 6079 1 949 . 1 1 88 88 ASP H H 1 9.224 0.010 . 1 . . . . . . . . 6079 1 950 . 1 1 88 88 ASP N N 15 128.736 0.100 . 1 . . . . . . . . 6079 1 951 . 1 1 88 88 ASP C C 13 176.652 0.100 . 1 . . . . . . . . 6079 1 952 . 1 1 88 88 ASP CA C 13 55.888 0.100 . 1 . . . . . . . . 6079 1 953 . 1 1 88 88 ASP HA H 1 4.535 0.010 . 1 . . . . . . . . 6079 1 954 . 1 1 88 88 ASP CB C 13 40.590 0.100 . 1 . . . . . . . . 6079 1 955 . 1 1 88 88 ASP HB2 H 1 2.964 0.010 . 1 . . . . . . . . 6079 1 956 . 1 1 88 88 ASP HB3 H 1 2.319 0.010 . 1 . . . . . . . . 6079 1 957 . 1 1 89 89 GLY H H 1 9.299 0.010 . 1 . . . . . . . . 6079 1 958 . 1 1 89 89 GLY N N 15 104.213 0.100 . 1 . . . . . . . . 6079 1 959 . 1 1 89 89 GLY C C 13 173.759 0.100 . 1 . . . . . . . . 6079 1 960 . 1 1 89 89 GLY CA C 13 46.066 0.100 . 1 . . . . . . . . 6079 1 961 . 1 1 89 89 GLY HA2 H 1 3.848 0.010 . 1 . . . . . . . . 6079 1 962 . 1 1 89 89 GLY HA3 H 1 3.245 0.010 . 1 . . . . . . . . 6079 1 963 . 1 1 90 90 LYS H H 1 7.748 0.010 . 1 . . . . . . . . 6079 1 964 . 1 1 90 90 LYS N N 15 119.422 0.100 . 1 . . . . . . . . 6079 1 965 . 1 1 90 90 LYS C C 13 175.408 0.100 . 1 . . . . . . . . 6079 1 966 . 1 1 90 90 LYS CA C 13 54.920 0.100 . 1 . . . . . . . . 6079 1 967 . 1 1 90 90 LYS HA H 1 4.712 0.010 . 1 . . . . . . . . 6079 1 968 . 1 1 90 90 LYS CB C 13 35.904 0.100 . 1 . . . . . . . . 6079 1 969 . 1 1 90 90 LYS HB2 H 1 1.809 0.010 . 1 . . . . . . . . 6079 1 970 . 1 1 90 90 LYS HB3 H 1 1.695 0.010 . 1 . . . . . . . . 6079 1 971 . 1 1 90 90 LYS CG C 13 25.404 0.100 . 1 . . . . . . . . 6079 1 972 . 1 1 90 90 LYS HG2 H 1 1.391 0.010 . 1 . . . . . . . . 6079 1 973 . 1 1 90 90 LYS CD C 13 29.935 0.100 . 1 . . . . . . . . 6079 1 974 . 1 1 90 90 LYS HD2 H 1 1.684 0.010 . 1 . . . . . . . . 6079 1 975 . 1 1 90 90 LYS CE C 13 43.061 0.100 . 1 . . . . . . . . 6079 1 976 . 1 1 90 90 LYS HE2 H 1 3.023 0.010 . 1 . . . . . . . . 6079 1 977 . 1 1 91 91 LEU H H 1 8.727 0.010 . 1 . . . . . . . . 6079 1 978 . 1 1 91 91 LEU N N 15 123.285 0.100 . 1 . . . . . . . . 6079 1 979 . 1 1 91 91 LEU C C 13 178.527 0.100 . 1 . . . . . . . . 6079 1 980 . 1 1 91 91 LEU CA C 13 56.868 0.100 . 1 . . . . . . . . 6079 1 981 . 1 1 91 91 LEU HA H 1 4.581 0.010 . 1 . . . . . . . . 6079 1 982 . 1 1 91 91 LEU CB C 13 43.320 0.100 . 1 . . . . . . . . 6079 1 983 . 1 1 91 91 LEU HB2 H 1 1.734 0.010 . 1 . . . . . . . . 6079 1 984 . 1 1 91 91 LEU HB3 H 1 1.620 0.010 . 1 . . . . . . . . 6079 1 985 . 1 1 91 91 LEU CG C 13 28.097 0.100 . 1 . . . . . . . . 6079 1 986 . 1 1 91 91 LEU HG H 1 1.672 0.010 . 1 . . . . . . . . 6079 1 987 . 1 1 91 91 LEU CD1 C 13 27.591 0.100 . 1 . . . . . . . . 6079 1 988 . 1 1 91 91 LEU HD11 H 1 1.210 0.010 . 1 . . . . . . . . 6079 1 989 . 1 1 91 91 LEU HD12 H 1 1.210 0.010 . 1 . . . . . . . . 6079 1 990 . 1 1 91 91 LEU HD13 H 1 1.210 0.010 . 1 . . . . . . . . 6079 1 991 . 1 1 91 91 LEU CD2 C 13 26.810 0.100 . 1 . . . . . . . . 6079 1 992 . 1 1 91 91 LEU HD21 H 1 0.987 0.010 . 1 . . . . . . . . 6079 1 993 . 1 1 91 91 LEU HD22 H 1 0.987 0.010 . 1 . . . . . . . . 6079 1 994 . 1 1 91 91 LEU HD23 H 1 0.987 0.010 . 1 . . . . . . . . 6079 1 995 . 1 1 92 92 VAL H H 1 9.298 0.010 . 1 . . . . . . . . 6079 1 996 . 1 1 92 92 VAL N N 15 122.290 0.100 . 1 . . . . . . . . 6079 1 997 . 1 1 92 92 VAL C C 13 175.917 0.100 . 1 . . . . . . . . 6079 1 998 . 1 1 92 92 VAL CA C 13 61.829 0.100 . 1 . . . . . . . . 6079 1 999 . 1 1 92 92 VAL HA H 1 4.499 0.010 . 1 . . . . . . . . 6079 1 1000 . 1 1 92 92 VAL CB C 13 33.789 0.100 . 1 . . . . . . . . 6079 1 1001 . 1 1 92 92 VAL HB H 1 2.023 0.010 . 1 . . . . . . . . 6079 1 1002 . 1 1 92 92 VAL CG1 C 13 22.747 0.100 . 1 . . . . . . . . 6079 1 1003 . 1 1 92 92 VAL HG11 H 1 0.790 0.010 . 1 . . . . . . . . 6079 1 1004 . 1 1 92 92 VAL HG12 H 1 0.790 0.010 . 1 . . . . . . . . 6079 1 1005 . 1 1 92 92 VAL HG13 H 1 0.790 0.010 . 1 . . . . . . . . 6079 1 1006 . 1 1 92 92 VAL CG2 C 13 19.310 0.100 . 1 . . . . . . . . 6079 1 1007 . 1 1 92 92 VAL HG21 H 1 0.783 0.010 . 1 . . . . . . . . 6079 1 1008 . 1 1 92 92 VAL HG22 H 1 0.783 0.010 . 1 . . . . . . . . 6079 1 1009 . 1 1 92 92 VAL HG23 H 1 0.783 0.010 . 1 . . . . . . . . 6079 1 1010 . 1 1 93 93 ASP H H 1 7.849 0.010 . 1 . . . . . . . . 6079 1 1011 . 1 1 93 93 ASP N N 15 119.059 0.100 . 1 . . . . . . . . 6079 1 1012 . 1 1 93 93 ASP C C 13 174.493 0.100 . 1 . . . . . . . . 6079 1 1013 . 1 1 93 93 ASP CA C 13 54.270 0.100 . 1 . . . . . . . . 6079 1 1014 . 1 1 93 93 ASP HA H 1 4.633 0.010 . 1 . . . . . . . . 6079 1 1015 . 1 1 93 93 ASP CB C 13 44.620 0.100 . 1 . . . . . . . . 6079 1 1016 . 1 1 93 93 ASP HB2 H 1 2.886 0.010 . 1 . . . . . . . . 6079 1 1017 . 1 1 93 93 ASP HB3 H 1 2.848 0.010 . 1 . . . . . . . . 6079 1 1018 . 1 1 94 94 LYS H H 1 8.918 0.010 . 1 . . . . . . . . 6079 1 1019 . 1 1 94 94 LYS N N 15 119.065 0.100 . 1 . . . . . . . . 6079 1 1020 . 1 1 94 94 LYS C C 13 175.455 0.100 . 1 . . . . . . . . 6079 1 1021 . 1 1 94 94 LYS CA C 13 56.608 0.100 . 1 . . . . . . . . 6079 1 1022 . 1 1 94 94 LYS HA H 1 5.525 0.010 . 1 . . . . . . . . 6079 1 1023 . 1 1 94 94 LYS CB C 13 36.905 0.100 . 1 . . . . . . . . 6079 1 1024 . 1 1 94 94 LYS HB2 H 1 1.870 0.010 . 1 . . . . . . . . 6079 1 1025 . 1 1 94 94 LYS HB3 H 1 2.027 0.010 . 1 . . . . . . . . 6079 1 1026 . 1 1 94 94 LYS CG C 13 25.091 0.100 . 1 . . . . . . . . 6079 1 1027 . 1 1 94 94 LYS HG2 H 1 1.503 0.010 . 1 . . . . . . . . 6079 1 1028 . 1 1 94 94 LYS HG3 H 1 1.304 0.010 . 1 . . . . . . . . 6079 1 1029 . 1 1 94 94 LYS CD C 13 30.560 0.100 . 1 . . . . . . . . 6079 1 1030 . 1 1 94 94 LYS HD2 H 1 1.684 0.010 . 1 . . . . . . . . 6079 1 1031 . 1 1 94 94 LYS CE C 13 42.748 0.100 . 1 . . . . . . . . 6079 1 1032 . 1 1 94 94 LYS HE2 H 1 2.850 0.010 . 1 . . . . . . . . 6079 1 1033 . 1 1 95 95 THR H H 1 9.298 0.010 . 1 . . . . . . . . 6079 1 1034 . 1 1 95 95 THR N N 15 119.244 0.100 . 1 . . . . . . . . 6079 1 1035 . 1 1 95 95 THR C C 13 172.201 0.100 . 1 . . . . . . . . 6079 1 1036 . 1 1 95 95 THR CA C 13 61.674 0.100 . 1 . . . . . . . . 6079 1 1037 . 1 1 95 95 THR HA H 1 4.825 0.010 . 1 . . . . . . . . 6079 1 1038 . 1 1 95 95 THR CB C 13 71.062 0.100 . 1 . . . . . . . . 6079 1 1039 . 1 1 95 95 THR HB H 1 4.064 0.010 . 1 . . . . . . . . 6079 1 1040 . 1 1 95 95 THR CG2 C 13 21.653 0.100 . 1 . . . . . . . . 6079 1 1041 . 1 1 95 95 THR HG21 H 1 1.285 0.010 . 1 . . . . . . . . 6079 1 1042 . 1 1 95 95 THR HG22 H 1 1.285 0.010 . 1 . . . . . . . . 6079 1 1043 . 1 1 95 95 THR HG23 H 1 1.285 0.010 . 1 . . . . . . . . 6079 1 1044 . 1 1 96 96 VAL H H 1 8.304 0.010 . 1 . . . . . . . . 6079 1 1045 . 1 1 96 96 VAL N N 15 123.807 0.100 . 1 . . . . . . . . 6079 1 1046 . 1 1 96 96 VAL C C 13 176.802 0.100 . 1 . . . . . . . . 6079 1 1047 . 1 1 96 96 VAL CA C 13 60.452 0.100 . 1 . . . . . . . . 6079 1 1048 . 1 1 96 96 VAL HA H 1 4.901 0.010 . 1 . . . . . . . . 6079 1 1049 . 1 1 96 96 VAL CB C 13 35.037 0.100 . 1 . . . . . . . . 6079 1 1050 . 1 1 96 96 VAL HB H 1 1.980 0.010 . 1 . . . . . . . . 6079 1 1051 . 1 1 96 96 VAL CG1 C 13 20.710 0.100 . 1 . . . . . . . . 6079 1 1052 . 1 1 96 96 VAL HG11 H 1 0.900 0.010 . 1 . . . . . . . . 6079 1 1053 . 1 1 96 96 VAL HG12 H 1 0.900 0.010 . 1 . . . . . . . . 6079 1 1054 . 1 1 96 96 VAL HG13 H 1 0.900 0.010 . 1 . . . . . . . . 6079 1 1055 . 1 1 96 96 VAL CG2 C 13 22.120 0.100 . 1 . . . . . . . . 6079 1 1056 . 1 1 96 96 VAL HG21 H 1 0.870 0.010 . 1 . . . . . . . . 6079 1 1057 . 1 1 96 96 VAL HG22 H 1 0.870 0.010 . 1 . . . . . . . . 6079 1 1058 . 1 1 96 96 VAL HG23 H 1 0.870 0.010 . 1 . . . . . . . . 6079 1 1059 . 1 1 97 97 GLY H H 1 8.567 0.010 . 1 . . . . . . . . 6079 1 1060 . 1 1 97 97 GLY N N 15 112.300 0.100 . 1 . . . . . . . . 6079 1 1061 . 1 1 97 97 GLY C C 13 173.523 0.100 . 1 . . . . . . . . 6079 1 1062 . 1 1 97 97 GLY CA C 13 44.407 0.100 . 1 . . . . . . . . 6079 1 1063 . 1 1 97 97 GLY HA2 H 1 4.416 0.010 . 1 . . . . . . . . 6079 1 1064 . 1 1 97 97 GLY HA3 H 1 3.690 0.010 . 1 . . . . . . . . 6079 1 1065 . 1 1 98 98 ALA H H 1 8.581 0.010 . 1 . . . . . . . . 6079 1 1066 . 1 1 98 98 ALA N N 15 121.879 0.100 . 1 . . . . . . . . 6079 1 1067 . 1 1 98 98 ALA C C 13 176.574 0.100 . 1 . . . . . . . . 6079 1 1068 . 1 1 98 98 ALA CA C 13 51.294 0.100 . 1 . . . . . . . . 6079 1 1069 . 1 1 98 98 ALA HA H 1 4.327 0.010 . 1 . . . . . . . . 6079 1 1070 . 1 1 98 98 ALA CB C 13 19.205 0.100 . 1 . . . . . . . . 6079 1 1071 . 1 1 98 98 ALA HB1 H 1 1.286 0.010 . 1 . . . . . . . . 6079 1 1072 . 1 1 98 98 ALA HB2 H 1 1.286 0.010 . 1 . . . . . . . . 6079 1 1073 . 1 1 98 98 ALA HB3 H 1 1.286 0.010 . 1 . . . . . . . . 6079 1 1074 . 1 1 99 99 ASP H H 1 7.938 0.010 . 1 . . . . . . . . 6079 1 1075 . 1 1 99 99 ASP N N 15 123.368 0.100 . 1 . . . . . . . . 6079 1 1076 . 1 1 99 99 ASP C C 13 176.341 0.100 . 1 . . . . . . . . 6079 1 1077 . 1 1 99 99 ASP CA C 13 51.220 0.100 . 1 . . . . . . . . 6079 1 1078 . 1 1 99 99 ASP HA H 1 4.693 0.010 . 1 . . . . . . . . 6079 1 1079 . 1 1 99 99 ASP CB C 13 40.697 0.100 . 1 . . . . . . . . 6079 1 1080 . 1 1 99 99 ASP HB2 H 1 2.640 0.010 . 1 . . . . . . . . 6079 1 1081 . 1 1 99 99 ASP HB3 H 1 2.469 0.010 . 1 . . . . . . . . 6079 1 1082 . 1 1 100 100 LYS H H 1 8.231 0.010 . 1 . . . . . . . . 6079 1 1083 . 1 1 100 100 LYS N N 15 123.811 0.100 . 1 . . . . . . . . 6079 1 1084 . 1 1 100 100 LYS C C 13 176.874 0.100 . 1 . . . . . . . . 6079 1 1085 . 1 1 100 100 LYS CA C 13 60.129 0.100 . 1 . . . . . . . . 6079 1 1086 . 1 1 100 100 LYS HA H 1 3.711 0.010 . 1 . . . . . . . . 6079 1 1087 . 1 1 100 100 LYS CB C 13 33.064 0.100 . 1 . . . . . . . . 6079 1 1088 . 1 1 100 100 LYS HB2 H 1 1.672 0.010 . 1 . . . . . . . . 6079 1 1089 . 1 1 101 101 ASP H H 1 8.113 0.010 . 1 . . . . . . . . 6079 1 1090 . 1 1 101 101 ASP N N 15 116.163 0.100 . 1 . . . . . . . . 6079 1 1091 . 1 1 101 101 ASP C C 13 178.768 0.100 . 1 . . . . . . . . 6079 1 1092 . 1 1 101 101 ASP CA C 13 56.260 0.100 . 1 . . . . . . . . 6079 1 1093 . 1 1 101 101 ASP HA H 1 4.635 0.010 . 1 . . . . . . . . 6079 1 1094 . 1 1 101 101 ASP CB C 13 42.140 0.100 . 1 . . . . . . . . 6079 1 1095 . 1 1 101 101 ASP HB2 H 1 2.620 0.010 . 1 . . . . . . . . 6079 1 1096 . 1 1 101 101 ASP HB3 H 1 2.540 0.010 . 1 . . . . . . . . 6079 1 1097 . 1 1 102 102 GLY H H 1 8.157 0.010 . 1 . . . . . . . . 6079 1 1098 . 1 1 102 102 GLY N N 15 109.660 0.100 . 1 . . . . . . . . 6079 1 1099 . 1 1 102 102 GLY C C 13 176.336 0.100 . 1 . . . . . . . . 6079 1 1100 . 1 1 102 102 GLY CA C 13 47.240 0.100 . 1 . . . . . . . . 6079 1 1101 . 1 1 102 102 GLY HA2 H 1 3.933 0.010 . 1 . . . . . . . . 6079 1 1102 . 1 1 102 102 GLY HA3 H 1 3.850 0.010 . 1 . . . . . . . . 6079 1 1103 . 1 1 103 103 LEU H H 1 7.820 0.010 . 1 . . . . . . . . 6079 1 1104 . 1 1 103 103 LEU N N 15 120.997 0.100 . 1 . . . . . . . . 6079 1 1105 . 1 1 103 103 LEU C C 13 175.360 0.100 . 1 . . . . . . . . 6079 1 1106 . 1 1 103 103 LEU CA C 13 60.607 0.100 . 1 . . . . . . . . 6079 1 1107 . 1 1 103 103 LEU HA H 1 4.180 0.010 . 1 . . . . . . . . 6079 1 1108 . 1 1 103 103 LEU CB C 13 39.910 0.100 . 1 . . . . . . . . 6079 1 1109 . 1 1 103 103 LEU HB2 H 1 1.480 0.010 . 1 . . . . . . . . 6079 1 1110 . 1 1 103 103 LEU HB3 H 1 1.440 0.010 . 1 . . . . . . . . 6079 1 1111 . 1 1 103 103 LEU CG C 13 27.591 0.100 . 1 . . . . . . . . 6079 1 1112 . 1 1 103 103 LEU HG H 1 1.194 0.010 . 1 . . . . . . . . 6079 1 1113 . 1 1 103 103 LEU CD1 C 13 23.372 0.100 . 1 . . . . . . . . 6079 1 1114 . 1 1 103 103 LEU HD11 H 1 0.295 0.010 . 1 . . . . . . . . 6079 1 1115 . 1 1 103 103 LEU HD12 H 1 0.295 0.010 . 1 . . . . . . . . 6079 1 1116 . 1 1 103 103 LEU HD13 H 1 0.295 0.010 . 1 . . . . . . . . 6079 1 1117 . 1 1 103 103 LEU CD2 C 13 25.560 0.100 . 1 . . . . . . . . 6079 1 1118 . 1 1 103 103 LEU HD21 H 1 0.245 0.010 . 1 . . . . . . . . 6079 1 1119 . 1 1 103 103 LEU HD22 H 1 0.245 0.010 . 1 . . . . . . . . 6079 1 1120 . 1 1 103 103 LEU HD23 H 1 0.245 0.010 . 1 . . . . . . . . 6079 1 1121 . 1 1 104 104 PRO C C 13 179.765 0.100 . 1 . . . . . . . . 6079 1 1122 . 1 1 104 104 PRO CA C 13 67.150 0.100 . 1 . . . . . . . . 6079 1 1123 . 1 1 104 104 PRO HA H 1 4.070 0.010 . 1 . . . . . . . . 6079 1 1124 . 1 1 104 104 PRO CB C 13 31.550 0.100 . 1 . . . . . . . . 6079 1 1125 . 1 1 104 104 PRO HB2 H 1 1.911 0.010 . 1 . . . . . . . . 6079 1 1126 . 1 1 104 104 PRO HB3 H 1 2.340 0.010 . 1 . . . . . . . . 6079 1 1127 . 1 1 104 104 PRO CG C 13 29.154 0.100 . 1 . . . . . . . . 6079 1 1128 . 1 1 104 104 PRO HG2 H 1 2.258 0.010 . 1 . . . . . . . . 6079 1 1129 . 1 1 104 104 PRO HG3 H 1 1.795 0.010 . 1 . . . . . . . . 6079 1 1130 . 1 1 104 104 PRO CD C 13 51.186 0.100 . 1 . . . . . . . . 6079 1 1131 . 1 1 104 104 PRO HD2 H 1 3.478 0.010 . 1 . . . . . . . . 6079 1 1132 . 1 1 104 104 PRO HD3 H 1 3.417 0.010 . 1 . . . . . . . . 6079 1 1133 . 1 1 105 105 THR H H 1 6.858 0.010 . 1 . . . . . . . . 6079 1 1134 . 1 1 105 105 THR N N 15 113.066 0.100 . 1 . . . . . . . . 6079 1 1135 . 1 1 105 105 THR C C 13 176.965 0.100 . 1 . . . . . . . . 6079 1 1136 . 1 1 105 105 THR CA C 13 66.220 0.100 . 1 . . . . . . . . 6079 1 1137 . 1 1 105 105 THR HA H 1 3.870 0.010 . 1 . . . . . . . . 6079 1 1138 . 1 1 105 105 THR CB C 13 69.061 0.100 . 1 . . . . . . . . 6079 1 1139 . 1 1 105 105 THR HB H 1 4.156 0.010 . 1 . . . . . . . . 6079 1 1140 . 1 1 105 105 THR CG2 C 13 22.591 0.100 . 1 . . . . . . . . 6079 1 1141 . 1 1 105 105 THR HG21 H 1 1.145 0.010 . 1 . . . . . . . . 6079 1 1142 . 1 1 105 105 THR HG22 H 1 1.145 0.010 . 1 . . . . . . . . 6079 1 1143 . 1 1 105 105 THR HG23 H 1 1.145 0.010 . 1 . . . . . . . . 6079 1 1144 . 1 1 106 106 LEU H H 1 7.930 0.010 . 1 . . . . . . . . 6079 1 1145 . 1 1 106 106 LEU N N 15 123.980 0.100 . 1 . . . . . . . . 6079 1 1146 . 1 1 106 106 LEU C C 13 179.181 0.100 . 1 . . . . . . . . 6079 1 1147 . 1 1 106 106 LEU CA C 13 58.230 0.100 . 1 . . . . . . . . 6079 1 1148 . 1 1 106 106 LEU HA H 1 3.773 0.010 . 1 . . . . . . . . 6079 1 1149 . 1 1 106 106 LEU CB C 13 43.410 0.100 . 1 . . . . . . . . 6079 1 1150 . 1 1 106 106 LEU HB2 H 1 1.664 0.010 . 1 . . . . . . . . 6079 1 1151 . 1 1 106 106 LEU HB3 H 1 0.844 0.010 . 1 . . . . . . . . 6079 1 1152 . 1 1 106 106 LEU CG C 13 27.747 0.100 . 1 . . . . . . . . 6079 1 1153 . 1 1 106 106 LEU HG H 1 1.395 0.010 . 1 . . . . . . . . 6079 1 1154 . 1 1 106 106 LEU CD1 C 13 25.404 0.100 . 1 . . . . . . . . 6079 1 1155 . 1 1 106 106 LEU HD11 H 1 0.562 0.010 . 1 . . . . . . . . 6079 1 1156 . 1 1 106 106 LEU HD12 H 1 0.562 0.010 . 1 . . . . . . . . 6079 1 1157 . 1 1 106 106 LEU HD13 H 1 0.562 0.010 . 1 . . . . . . . . 6079 1 1158 . 1 1 106 106 LEU CD2 C 13 24.154 0.100 . 1 . . . . . . . . 6079 1 1159 . 1 1 106 106 LEU HD21 H 1 0.491 0.010 . 1 . . . . . . . . 6079 1 1160 . 1 1 106 106 LEU HD22 H 1 0.491 0.010 . 1 . . . . . . . . 6079 1 1161 . 1 1 106 106 LEU HD23 H 1 0.491 0.010 . 1 . . . . . . . . 6079 1 1162 . 1 1 107 107 VAL H H 1 7.950 0.010 . 1 . . . . . . . . 6079 1 1163 . 1 1 107 107 VAL N N 15 117.308 0.100 . 1 . . . . . . . . 6079 1 1164 . 1 1 107 107 VAL C C 13 176.950 0.100 . 1 . . . . . . . . 6079 1 1165 . 1 1 107 107 VAL CA C 13 68.108 0.100 . 1 . . . . . . . . 6079 1 1166 . 1 1 107 107 VAL HA H 1 3.344 0.010 . 1 . . . . . . . . 6079 1 1167 . 1 1 107 107 VAL CB C 13 31.720 0.100 . 1 . . . . . . . . 6079 1 1168 . 1 1 107 107 VAL HB H 1 1.738 0.010 . 1 . . . . . . . . 6079 1 1169 . 1 1 107 107 VAL CG1 C 13 24.466 0.100 . 1 . . . . . . . . 6079 1 1170 . 1 1 107 107 VAL HG11 H 1 1.047 0.010 . 1 . . . . . . . . 6079 1 1171 . 1 1 107 107 VAL HG12 H 1 1.047 0.010 . 1 . . . . . . . . 6079 1 1172 . 1 1 107 107 VAL HG13 H 1 1.047 0.010 . 1 . . . . . . . . 6079 1 1173 . 1 1 107 107 VAL CG2 C 13 21.966 0.100 . 1 . . . . . . . . 6079 1 1174 . 1 1 107 107 VAL HG21 H 1 0.061 0.010 . 1 . . . . . . . . 6079 1 1175 . 1 1 107 107 VAL HG22 H 1 0.061 0.010 . 1 . . . . . . . . 6079 1 1176 . 1 1 107 107 VAL HG23 H 1 0.061 0.010 . 1 . . . . . . . . 6079 1 1177 . 1 1 108 108 ALA H H 1 7.440 0.010 . 1 . . . . . . . . 6079 1 1178 . 1 1 108 108 ALA N N 15 118.007 0.100 . 1 . . . . . . . . 6079 1 1179 . 1 1 108 108 ALA C C 13 180.326 0.100 . 1 . . . . . . . . 6079 1 1180 . 1 1 108 108 ALA CA C 13 55.601 0.100 . 1 . . . . . . . . 6079 1 1181 . 1 1 108 108 ALA HA H 1 3.860 0.010 . 1 . . . . . . . . 6079 1 1182 . 1 1 108 108 ALA CB C 13 18.661 0.100 . 1 . . . . . . . . 6079 1 1183 . 1 1 108 108 ALA HB1 H 1 1.486 0.010 . 1 . . . . . . . . 6079 1 1184 . 1 1 108 108 ALA HB2 H 1 1.486 0.010 . 1 . . . . . . . . 6079 1 1185 . 1 1 108 108 ALA HB3 H 1 1.486 0.010 . 1 . . . . . . . . 6079 1 1186 . 1 1 109 109 LYS H H 1 7.674 0.010 . 1 . . . . . . . . 6079 1 1187 . 1 1 109 109 LYS N N 15 116.867 0.100 . 1 . . . . . . . . 6079 1 1188 . 1 1 109 109 LYS C C 13 178.474 0.100 . 1 . . . . . . . . 6079 1 1189 . 1 1 109 109 LYS CA C 13 59.420 0.100 . 1 . . . . . . . . 6079 1 1190 . 1 1 109 109 LYS HA H 1 3.825 0.010 . 1 . . . . . . . . 6079 1 1191 . 1 1 109 109 LYS CB C 13 33.120 0.100 . 1 . . . . . . . . 6079 1 1192 . 1 1 109 109 LYS HB2 H 1 1.636 0.010 . 1 . . . . . . . . 6079 1 1193 . 1 1 109 109 LYS HB3 H 1 1.426 0.010 . 1 . . . . . . . . 6079 1 1194 . 1 1 109 109 LYS CG C 13 24.659 0.100 . 1 . . . . . . . . 6079 1 1195 . 1 1 109 109 LYS HG2 H 1 0.964 0.010 . 1 . . . . . . . . 6079 1 1196 . 1 1 109 109 LYS HG3 H 1 0.543 0.010 . 1 . . . . . . . . 6079 1 1197 . 1 1 109 109 LYS CD C 13 30.470 0.100 . 1 . . . . . . . . 6079 1 1198 . 1 1 109 109 LYS HD2 H 1 1.313 0.010 . 1 . . . . . . . . 6079 1 1199 . 1 1 109 109 LYS HD3 H 1 1.148 0.010 . 1 . . . . . . . . 6079 1 1200 . 1 1 109 109 LYS CE C 13 42.520 0.100 . 1 . . . . . . . . 6079 1 1201 . 1 1 109 109 LYS HE2 H 1 2.606 0.010 . 1 . . . . . . . . 6079 1 1202 . 1 1 110 110 HIS H H 1 7.202 0.010 . 1 . . . . . . . . 6079 1 1203 . 1 1 110 110 HIS N N 15 113.560 0.100 . 1 . . . . . . . . 6079 1 1204 . 1 1 110 110 HIS C C 13 176.456 0.100 . 1 . . . . . . . . 6079 1 1205 . 1 1 110 110 HIS CA C 13 57.590 0.100 . 1 . . . . . . . . 6079 1 1206 . 1 1 110 110 HIS HA H 1 4.677 0.010 . 1 . . . . . . . . 6079 1 1207 . 1 1 110 110 HIS CB C 13 33.750 0.100 . 1 . . . . . . . . 6079 1 1208 . 1 1 110 110 HIS HB2 H 1 3.033 0.010 . 1 . . . . . . . . 6079 1 1209 . 1 1 110 110 HIS HB3 H 1 2.707 0.010 . 1 . . . . . . . . 6079 1 1210 . 1 1 111 111 ALA H H 1 8.109 0.010 . 1 . . . . . . . . 6079 1 1211 . 1 1 111 111 ALA N N 15 123.370 0.100 . 1 . . . . . . . . 6079 1 1212 . 1 1 111 111 ALA C C 13 178.094 0.100 . 1 . . . . . . . . 6079 1 1213 . 1 1 111 111 ALA CA C 13 54.430 0.100 . 1 . . . . . . . . 6079 1 1214 . 1 1 111 111 ALA HA H 1 4.092 0.010 . 1 . . . . . . . . 6079 1 1215 . 1 1 111 111 ALA CB C 13 19.867 0.100 . 1 . . . . . . . . 6079 1 1216 . 1 1 111 111 ALA HB1 H 1 1.241 0.010 . 1 . . . . . . . . 6079 1 1217 . 1 1 111 111 ALA HB2 H 1 1.241 0.010 . 1 . . . . . . . . 6079 1 1218 . 1 1 111 111 ALA HB3 H 1 1.241 0.010 . 1 . . . . . . . . 6079 1 1219 . 1 1 112 112 THR H H 1 7.462 0.010 . 1 . . . . . . . . 6079 1 1220 . 1 1 112 112 THR N N 15 110.980 0.100 . 1 . . . . . . . . 6079 1 1221 . 1 1 112 112 THR C C 13 173.994 0.100 . 1 . . . . . . . . 6079 1 1222 . 1 1 112 112 THR CA C 13 61.830 0.100 . 1 . . . . . . . . 6079 1 1223 . 1 1 112 112 THR HA H 1 4.370 0.010 . 1 . . . . . . . . 6079 1 1224 . 1 1 112 112 THR CB C 13 70.890 0.100 . 1 . . . . . . . . 6079 1 1225 . 1 1 112 112 THR HB H 1 4.268 0.010 . 1 . . . . . . . . 6079 1 1226 . 1 1 112 112 THR CG2 C 13 22.435 0.100 . 1 . . . . . . . . 6079 1 1227 . 1 1 112 112 THR HG21 H 1 1.206 0.010 . 1 . . . . . . . . 6079 1 1228 . 1 1 112 112 THR HG22 H 1 1.206 0.010 . 1 . . . . . . . . 6079 1 1229 . 1 1 112 112 THR HG23 H 1 1.206 0.010 . 1 . . . . . . . . 6079 1 1230 . 1 1 113 113 ALA H H 1 7.931 0.010 . 1 . . . . . . . . 6079 1 1231 . 1 1 113 113 ALA N N 15 131.750 0.100 . 1 . . . . . . . . 6079 1 1232 . 1 1 113 113 ALA C C 13 183.000 0.100 . 1 . . . . . . . . 6079 1 1233 . 1 1 113 113 ALA CA C 13 56.610 0.100 . 1 . . . . . . . . 6079 1 1234 . 1 1 113 113 ALA HA H 1 4.124 0.010 . 1 . . . . . . . . 6079 1 1235 . 1 1 113 113 ALA CB C 13 20.795 0.100 . 1 . . . . . . . . 6079 1 1236 . 1 1 113 113 ALA HB1 H 1 1.270 0.010 . 1 . . . . . . . . 6079 1 1237 . 1 1 113 113 ALA HB2 H 1 1.270 0.010 . 1 . . . . . . . . 6079 1 1238 . 1 1 113 113 ALA HB3 H 1 1.270 0.010 . 1 . . . . . . . . 6079 1 stop_ save_