data_6622 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6622 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for HEWL-SMe ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-05-10 _Entry.Accession_date 2005-05-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Christian Schlorb . . . 6622 2 Katrin Ackermann . . . 6622 3 Christian Richter . . . 6622 4 Julia Wirmer . . . 6622 5 Harald Schwalbe . . . 6622 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6622 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 402 6622 '15N chemical shifts' 116 6622 '13C chemical shifts' 332 6622 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 . . . 2008-07-16 . update BMRB 'Updating non-standard residue' 6622 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6622 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Heterologous expression of hen egg white lysozyme and resonance assignment of tryptophan side chains in its non-native states ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 33 _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 95 _Citation.Page_last 104 _Citation.Year 2005 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Christian Schlorb . . . 6622 1 2 Katrin Ackermann . . . 6622 1 3 Christian Richter . . . 6622 1 4 Julia Wirmer . . . 6622 1 5 Harald Schwalbe . . . 6622 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID lysozyme 6622 1 'inclusion bodies' 6622 1 'non-native proteins' 6622 1 'resonance assignment' 6622 1 'isotope enrichment' 6622 1 'tryptophan side chains' 6622 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_HEWL-SMe _Assembly.Sf_category assembly _Assembly.Sf_framecode system_HEWL-SMe _Assembly.Entry_ID 6622 _Assembly.ID 1 _Assembly.Name 'reduced and S-methylated hen egg white lysozyme' _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 other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 3.2.1.17 _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 6622 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 hewl-sme 1 $hewl-sme . . . reduced . . . . . 6622 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'reduced and S-methylated hen egg white lysozyme' system 6622 1 HEWL-SMe abbreviation 6622 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hewl-sme _Entity.Sf_category entity _Entity.Sf_framecode hewl-sme _Entity.Entry_ID 6622 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Hen egg white lysozyme' _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 ; MKVFGRXELAAAMKRHGLDN YRGYSLGNWVXAAKFESNFN TQATNRNTDGSTDYGILQIN SRWWXNDGRTPGSRNLXNIP XSALLSSDITASVNXAKKIV SDGNGMNAWVAWRNRXKGTD VQAWIRGXRL ; _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 130 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14444.3 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'reduced disulfide bridges, all cysteins are S-methylated' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2005-12-09 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Hen egg white lysozyme' common 6622 1 SMe variant 6622 1 HEWL-SMe abbreviation 6622 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 6622 1 2 . LYS . 6622 1 3 . VAL . 6622 1 4 . PHE . 6622 1 5 . GLY . 6622 1 6 . ARG . 6622 1 7 . SMC . 6622 1 8 . GLU . 6622 1 9 . LEU . 6622 1 10 . ALA . 6622 1 11 . ALA . 6622 1 12 . ALA . 6622 1 13 . MET . 6622 1 14 . LYS . 6622 1 15 . ARG . 6622 1 16 . HIS . 6622 1 17 . GLY . 6622 1 18 . LEU . 6622 1 19 . ASP . 6622 1 20 . ASN . 6622 1 21 . TYR . 6622 1 22 . ARG . 6622 1 23 . GLY . 6622 1 24 . TYR . 6622 1 25 . SER . 6622 1 26 . LEU . 6622 1 27 . GLY . 6622 1 28 . ASN . 6622 1 29 . TRP . 6622 1 30 . VAL . 6622 1 31 . SMC . 6622 1 32 . ALA . 6622 1 33 . ALA . 6622 1 34 . LYS . 6622 1 35 . PHE . 6622 1 36 . GLU . 6622 1 37 . SER . 6622 1 38 . ASN . 6622 1 39 . PHE . 6622 1 40 . ASN . 6622 1 41 . THR . 6622 1 42 . GLN . 6622 1 43 . ALA . 6622 1 44 . THR . 6622 1 45 . ASN . 6622 1 46 . ARG . 6622 1 47 . ASN . 6622 1 48 . THR . 6622 1 49 . ASP . 6622 1 50 . GLY . 6622 1 51 . SER . 6622 1 52 . THR . 6622 1 53 . ASP . 6622 1 54 . TYR . 6622 1 55 . GLY . 6622 1 56 . ILE . 6622 1 57 . LEU . 6622 1 58 . GLN . 6622 1 59 . ILE . 6622 1 60 . ASN . 6622 1 61 . SER . 6622 1 62 . ARG . 6622 1 63 . TRP . 6622 1 64 . TRP . 6622 1 65 . SMC . 6622 1 66 . ASN . 6622 1 67 . ASP . 6622 1 68 . GLY . 6622 1 69 . ARG . 6622 1 70 . THR . 6622 1 71 . PRO . 6622 1 72 . GLY . 6622 1 73 . SER . 6622 1 74 . ARG . 6622 1 75 . ASN . 6622 1 76 . LEU . 6622 1 77 . SMC . 6622 1 78 . ASN . 6622 1 79 . ILE . 6622 1 80 . PRO . 6622 1 81 . SMC . 6622 1 82 . SER . 6622 1 83 . ALA . 6622 1 84 . LEU . 6622 1 85 . LEU . 6622 1 86 . SER . 6622 1 87 . SER . 6622 1 88 . ASP . 6622 1 89 . ILE . 6622 1 90 . THR . 6622 1 91 . ALA . 6622 1 92 . SER . 6622 1 93 . VAL . 6622 1 94 . ASN . 6622 1 95 . SMC . 6622 1 96 . ALA . 6622 1 97 . LYS . 6622 1 98 . LYS . 6622 1 99 . ILE . 6622 1 100 . VAL . 6622 1 101 . SER . 6622 1 102 . ASP . 6622 1 103 . GLY . 6622 1 104 . ASN . 6622 1 105 . GLY . 6622 1 106 . MET . 6622 1 107 . ASN . 6622 1 108 . ALA . 6622 1 109 . TRP . 6622 1 110 . VAL . 6622 1 111 . ALA . 6622 1 112 . TRP . 6622 1 113 . ARG . 6622 1 114 . ASN . 6622 1 115 . ARG . 6622 1 116 . SMC . 6622 1 117 . LYS . 6622 1 118 . GLY . 6622 1 119 . THR . 6622 1 120 . ASP . 6622 1 121 . VAL . 6622 1 122 . GLN . 6622 1 123 . ALA . 6622 1 124 . TRP . 6622 1 125 . ILE . 6622 1 126 . ARG . 6622 1 127 . GLY . 6622 1 128 . SMC . 6622 1 129 . ARG . 6622 1 130 . LEU . 6622 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6622 1 . LYS 2 2 6622 1 . VAL 3 3 6622 1 . PHE 4 4 6622 1 . GLY 5 5 6622 1 . ARG 6 6 6622 1 . SMC 7 7 6622 1 . GLU 8 8 6622 1 . LEU 9 9 6622 1 . ALA 10 10 6622 1 . ALA 11 11 6622 1 . ALA 12 12 6622 1 . MET 13 13 6622 1 . LYS 14 14 6622 1 . ARG 15 15 6622 1 . HIS 16 16 6622 1 . GLY 17 17 6622 1 . LEU 18 18 6622 1 . ASP 19 19 6622 1 . ASN 20 20 6622 1 . TYR 21 21 6622 1 . ARG 22 22 6622 1 . GLY 23 23 6622 1 . TYR 24 24 6622 1 . SER 25 25 6622 1 . LEU 26 26 6622 1 . GLY 27 27 6622 1 . ASN 28 28 6622 1 . TRP 29 29 6622 1 . VAL 30 30 6622 1 . SMC 31 31 6622 1 . ALA 32 32 6622 1 . ALA 33 33 6622 1 . LYS 34 34 6622 1 . PHE 35 35 6622 1 . GLU 36 36 6622 1 . SER 37 37 6622 1 . ASN 38 38 6622 1 . PHE 39 39 6622 1 . ASN 40 40 6622 1 . THR 41 41 6622 1 . GLN 42 42 6622 1 . ALA 43 43 6622 1 . THR 44 44 6622 1 . ASN 45 45 6622 1 . ARG 46 46 6622 1 . ASN 47 47 6622 1 . THR 48 48 6622 1 . ASP 49 49 6622 1 . GLY 50 50 6622 1 . SER 51 51 6622 1 . THR 52 52 6622 1 . ASP 53 53 6622 1 . TYR 54 54 6622 1 . GLY 55 55 6622 1 . ILE 56 56 6622 1 . LEU 57 57 6622 1 . GLN 58 58 6622 1 . ILE 59 59 6622 1 . ASN 60 60 6622 1 . SER 61 61 6622 1 . ARG 62 62 6622 1 . TRP 63 63 6622 1 . TRP 64 64 6622 1 . SMC 65 65 6622 1 . ASN 66 66 6622 1 . ASP 67 67 6622 1 . GLY 68 68 6622 1 . ARG 69 69 6622 1 . THR 70 70 6622 1 . PRO 71 71 6622 1 . GLY 72 72 6622 1 . SER 73 73 6622 1 . ARG 74 74 6622 1 . ASN 75 75 6622 1 . LEU 76 76 6622 1 . SMC 77 77 6622 1 . ASN 78 78 6622 1 . ILE 79 79 6622 1 . PRO 80 80 6622 1 . SMC 81 81 6622 1 . SER 82 82 6622 1 . ALA 83 83 6622 1 . LEU 84 84 6622 1 . LEU 85 85 6622 1 . SER 86 86 6622 1 . SER 87 87 6622 1 . ASP 88 88 6622 1 . ILE 89 89 6622 1 . THR 90 90 6622 1 . ALA 91 91 6622 1 . SER 92 92 6622 1 . VAL 93 93 6622 1 . ASN 94 94 6622 1 . SMC 95 95 6622 1 . ALA 96 96 6622 1 . LYS 97 97 6622 1 . LYS 98 98 6622 1 . ILE 99 99 6622 1 . VAL 100 100 6622 1 . SER 101 101 6622 1 . ASP 102 102 6622 1 . GLY 103 103 6622 1 . ASN 104 104 6622 1 . GLY 105 105 6622 1 . MET 106 106 6622 1 . ASN 107 107 6622 1 . ALA 108 108 6622 1 . TRP 109 109 6622 1 . VAL 110 110 6622 1 . ALA 111 111 6622 1 . TRP 112 112 6622 1 . ARG 113 113 6622 1 . ASN 114 114 6622 1 . ARG 115 115 6622 1 . SMC 116 116 6622 1 . LYS 117 117 6622 1 . GLY 118 118 6622 1 . THR 119 119 6622 1 . ASP 120 120 6622 1 . VAL 121 121 6622 1 . GLN 122 122 6622 1 . ALA 123 123 6622 1 . TRP 124 124 6622 1 . ILE 125 125 6622 1 . ARG 126 126 6622 1 . GLY 127 127 6622 1 . SMC 128 128 6622 1 . ARG 129 129 6622 1 . LEU 130 130 6622 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 6622 _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 $hewl-sme . 9031 organism . 'Gallus gallus' Chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 6622 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 6622 _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 $hewl-sme . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6622 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SMC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SMC _Chem_comp.Entry_ID 6622 _Chem_comp.ID SMC _Chem_comp.Provenance PDB _Chem_comp.Name S-METHYLCYSTEINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SMC _Chem_comp.PDB_code SMC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces CYM _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code SMC _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID CYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O2 S' _Chem_comp.Formula_weight 135.185 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CZI _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 6622 SMC IDIDJDIHTAOVLG-VKHMYHEASA-N InChIKey InChI 1.03 6622 SMC O=C(O)C(N)CSC SMILES ACDLabs 10.04 6622 SMC CSC[CH](N)C(O)=O SMILES CACTVS 3.341 6622 SMC CSCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6622 SMC CSC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 6622 SMC CSC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6622 SMC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID S-methyl-L-cysteine 'SYSTEMATIC NAME' ACDLabs 10.04 6622 SMC '(2R)-2-amino-3-methylsulfanyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6622 SMC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 no no . . . . 89.258 . 18.656 . 31.701 . 0.203 -0.028 -1.957 6 . 6622 SMC CA CA CA CA . C . . R 0 . . . 1 no no . . . . 89.871 . 17.282 . 31.364 . -0.324 0.459 -0.633 2 . 6622 SMC CB CB CB CB . C . . N 0 . . . 1 no no . . . . 89.608 . 17.089 . 29.876 . 0.430 -0.233 0.503 3 . 6622 SMC CS CS CS CS . C . . N 0 . . . 1 no no . . . . 91.343 . 16.417 . 27.571 . 0.840 -0.607 3.226 5 . 6622 SMC H H H 1HN . H . . N 0 . . . 1 no no . . . . 89.301 . 16.373 . 33.116 . -2.041 0.395 0.403 9 . 6622 SMC H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 89.344 . 15.299 . 31.804 . -1.840 -0.855 -0.604 10 . 6622 SMC HA HA HA HA . H . . N 0 . . . 1 no no . . . . 90.955 . 17.215 . 31.615 . -0.181 1.537 -0.559 11 . 6622 SMC HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 88.629 . 16.613 . 29.631 . 1.492 -0.002 0.427 12 . 6622 SMC HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 89.418 . 18.029 . 29.308 . 0.287 -1.311 0.429 13 . 6622 SMC HCS1 HCS1 HCS1 1HCS . H . . N 0 . . . 0 no no . . . . 92.238 . 15.842 . 27.237 . 0.579 -0.365 4.256 14 . 6622 SMC HCS2 HCS2 HCS2 2HCS . H . . N 0 . . . 0 no no . . . . 90.440 . 16.172 . 26.963 . 0.681 -1.671 3.051 15 . 6622 SMC HCS3 HCS3 HCS3 3HCS . H . . N 0 . . . 0 no no . . . . 91.424 . 17.499 . 27.316 . 1.887 -0.361 3.049 16 . 6622 SMC HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 89.158 . 20.118 . 33.020 . 1.564 0.296 -3.398 17 . 6622 SMC N N N N . N . . N 0 . . . 1 no no . . . . 89.125 . 16.244 . 32.120 . -1.756 0.147 -0.531 1 . 6622 SMC O O O O . O . . N 0 . . . 1 no no . . . . 88.481 . 19.181 . 30.903 . -0.293 -0.993 -2.487 7 . 6622 SMC OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 89.536 . 19.272 . 32.813 . 1.226 0.609 -2.548 8 . 6622 SMC SG SG SG SG . S . . N 0 . . . 1 no no . . . . 91.058 . 16.158 . 29.336 . -0.205 0.353 2.097 4 . 6622 SMC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 6622 SMC 2 . SING N H no N 2 . 6622 SMC 3 . SING N H2 no N 3 . 6622 SMC 4 . SING CA CB no N 4 . 6622 SMC 5 . SING CA C no N 5 . 6622 SMC 6 . SING CA HA no N 6 . 6622 SMC 7 . SING CB SG no N 7 . 6622 SMC 8 . SING CB HB2 no N 8 . 6622 SMC 9 . SING CB HB3 no N 9 . 6622 SMC 10 . SING SG CS no N 10 . 6622 SMC 11 . SING CS HCS1 no N 11 . 6622 SMC 12 . SING CS HCS2 no N 12 . 6622 SMC 13 . SING CS HCS3 no N 13 . 6622 SMC 14 . DOUB C O no N 14 . 6622 SMC 15 . SING C OXT no N 15 . 6622 SMC 16 . SING OXT HXT no N 16 . 6622 SMC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6622 _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 'Hen egg white lysozyme' '[U-13C; U-15N]' . . 1 $hewl-sme . . 0.5 . . mM . . . . 6622 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 6622 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 2.0 0.1 pH 6622 1 temperature 293 0.5 K 6622 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6622 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6622 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6622 _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_1 BRUKER DRX . 700 . . . 6622 1 2 NMR_spectrometer_2 BRUKER DRX . 800 . . . 6622 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 6622 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 . . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 6622 1 stop_ 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 6622 _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 . . . 1 $entry_citation . . 1 $entry_citation 6622 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6622 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6622 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_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts _Assigned_chem_shift_list.Entry_ID 6622 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_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 . 6622 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 LYS H H 1 8.694 0.05 . 1 . . . . . . . . 6622 1 2 . 1 1 2 2 LYS C C 13 171.8758 0.2 . 1 . . . . . . . . 6622 1 3 . 1 1 2 2 LYS CA C 13 56.1468 0.2 . 1 . . . . . . . . 6622 1 4 . 1 1 2 2 LYS CB C 13 32.9638 0.2 . 1 . . . . . . . . 6622 1 5 . 1 1 2 2 LYS N N 15 126.101 0.1 . 1 . . . . . . . . 6622 1 6 . 1 1 3 3 VAL H H 1 8.26 0.05 . 1 . . . . . . . . 6622 1 7 . 1 1 3 3 VAL HA H 1 4.07 0.05 . 1 . . . . . . . . 6622 1 8 . 1 1 3 3 VAL HB H 1 1.946 0.05 . 1 . . . . . . . . 6622 1 9 . 1 1 3 3 VAL C C 13 176.3528 0.2 . 1 . . . . . . . . 6622 1 10 . 1 1 3 3 VAL CA C 13 61.7318 0.2 . 1 . . . . . . . . 6622 1 11 . 1 1 3 3 VAL CB C 13 32.8878 0.2 . 1 . . . . . . . . 6622 1 12 . 1 1 3 3 VAL N N 15 124.096 0.1 . 1 . . . . . . . . 6622 1 13 . 1 1 4 4 PHE H H 1 8.522 0.05 . 1 . . . . . . . . 6622 1 14 . 1 1 4 4 PHE HA H 1 4.623 0.05 . 1 . . . . . . . . 6622 1 15 . 1 1 4 4 PHE HB2 H 1 3.053 0.05 . 1 . . . . . . . . 6622 1 16 . 1 1 4 4 PHE HB3 H 1 3.053 0.05 . 1 . . . . . . . . 6622 1 17 . 1 1 4 4 PHE C C 13 175.5678 0.2 . 1 . . . . . . . . 6622 1 18 . 1 1 4 4 PHE CA C 13 57.7528 0.2 . 1 . . . . . . . . 6622 1 19 . 1 1 4 4 PHE CB C 13 39.7738 0.2 . 1 . . . . . . . . 6622 1 20 . 1 1 4 4 PHE N N 15 126.316 0.1 . 1 . . . . . . . . 6622 1 21 . 1 1 5 5 GLY H H 1 8.368 0.05 . 1 . . . . . . . . 6622 1 22 . 1 1 5 5 GLY HA2 H 1 3.913 0.05 . 1 . . . . . . . . 6622 1 23 . 1 1 5 5 GLY HA3 H 1 3.913 0.05 . 1 . . . . . . . . 6622 1 24 . 1 1 5 5 GLY C C 13 176.0848 0.2 . 1 . . . . . . . . 6622 1 25 . 1 1 5 5 GLY CA C 13 44.8998 0.2 . 1 . . . . . . . . 6622 1 26 . 1 1 5 5 GLY N N 15 111.865 0.1 . 1 . . . . . . . . 6622 1 27 . 1 1 6 6 ARG H H 1 8.279 0.05 . 1 . . . . . . . . 6622 1 28 . 1 1 6 6 ARG C C 13 173.8378 0.2 . 1 . . . . . . . . 6622 1 29 . 1 1 6 6 ARG CA C 13 56.2998 0.2 . 1 . . . . . . . . 6622 1 30 . 1 1 6 6 ARG CB C 13 30.5158 0.2 . 1 . . . . . . . . 6622 1 31 . 1 1 6 6 ARG N N 15 121.903 0.1 . 1 . . . . . . . . 6622 1 32 . 1 1 7 7 SMC HA H 1 4.541 0.05 . 1 . . . . . . . . 6622 1 33 . 1 1 7 7 SMC HB2 H 1 2.907 0.05 . 1 . . . . . . . . 6622 1 34 . 1 1 7 7 SMC HB3 H 1 2.907 0.05 . 1 . . . . . . . . 6622 1 35 . 1 1 8 8 GLU H H 1 8.527 0.05 . 1 . . . . . . . . 6622 1 36 . 1 1 8 8 GLU HA H 1 4.347 0.05 . 1 . . . . . . . . 6622 1 37 . 1 1 8 8 GLU HB2 H 1 2.0135 0.05 . 1 . . . . . . . . 6622 1 38 . 1 1 8 8 GLU HB3 H 1 2.0135 0.05 . 1 . . . . . . . . 6622 1 39 . 1 1 8 8 GLU C C 13 175.3718 0.2 . 1 . . . . . . . . 6622 1 40 . 1 1 8 8 GLU CA C 13 56.0698 0.2 . 1 . . . . . . . . 6622 1 41 . 1 1 8 8 GLU CB C 13 28.3738 0.2 . 1 . . . . . . . . 6622 1 42 . 1 1 8 8 GLU N N 15 124.525 0.1 . 1 . . . . . . . . 6622 1 43 . 1 1 9 9 LEU H H 1 8.206 0.05 . 1 . . . . . . . . 6622 1 44 . 1 1 9 9 LEU HA H 1 4.264 0.05 . 1 . . . . . . . . 6622 1 45 . 1 1 9 9 LEU HB2 H 1 1.595 0.05 . 1 . . . . . . . . 6622 1 46 . 1 1 9 9 LEU HB3 H 1 1.595 0.05 . 1 . . . . . . . . 6622 1 47 . 1 1 9 9 LEU C C 13 176.0848 0.2 . 1 . . . . . . . . 6622 1 48 . 1 1 9 9 LEU CA C 13 55.5338 0.2 . 1 . . . . . . . . 6622 1 49 . 1 1 9 9 LEU CB C 13 42.0688 0.2 . 1 . . . . . . . . 6622 1 50 . 1 1 9 9 LEU N N 15 124.481 0.1 . 1 . . . . . . . . 6622 1 51 . 1 1 10 10 ALA H H 1 8.247 0.05 . 1 . . . . . . . . 6622 1 52 . 1 1 10 10 ALA HA H 1 4.362 0.05 . 1 . . . . . . . . 6622 1 53 . 1 1 10 10 ALA HB1 H 1 1.385 0.05 . 1 . . . . . . . . 6622 1 54 . 1 1 10 10 ALA HB2 H 1 1.385 0.05 . 1 . . . . . . . . 6622 1 55 . 1 1 10 10 ALA HB3 H 1 1.385 0.05 . 1 . . . . . . . . 6622 1 56 . 1 1 10 10 ALA C C 13 177.4228 0.2 . 1 . . . . . . . . 6622 1 57 . 1 1 10 10 ALA CA C 13 53.0098 0.2 . 1 . . . . . . . . 6622 1 58 . 1 1 10 10 ALA CB C 13 18.6568 0.2 . 1 . . . . . . . . 6622 1 59 . 1 1 10 10 ALA N N 15 125.552 0.1 . 1 . . . . . . . . 6622 1 60 . 1 1 11 11 ALA H H 1 8.158 0.05 . 1 . . . . . . . . 6622 1 61 . 1 1 11 11 ALA HA H 1 4.205 0.05 . 1 . . . . . . . . 6622 1 62 . 1 1 11 11 ALA HB1 H 1 1.4 0.05 . 1 . . . . . . . . 6622 1 63 . 1 1 11 11 ALA HB2 H 1 1.4 0.05 . 1 . . . . . . . . 6622 1 64 . 1 1 11 11 ALA HB3 H 1 1.4 0.05 . 1 . . . . . . . . 6622 1 65 . 1 1 11 11 ALA C C 13 176.6378 0.2 . 1 . . . . . . . . 6622 1 66 . 1 1 11 11 ALA CA C 13 53.0858 0.2 . 1 . . . . . . . . 6622 1 67 . 1 1 11 11 ALA CB C 13 18.5808 0.2 . 1 . . . . . . . . 6622 1 68 . 1 1 11 11 ALA N N 15 123.273 0.1 . 1 . . . . . . . . 6622 1 69 . 1 1 12 12 ALA H H 1 8.18 0.05 . 1 . . . . . . . . 6622 1 70 . 1 1 12 12 ALA HA H 1 4.212 0.05 . 1 . . . . . . . . 6622 1 71 . 1 1 12 12 ALA HB1 H 1 1.393 0.05 . 1 . . . . . . . . 6622 1 72 . 1 1 12 12 ALA HB2 H 1 1.393 0.05 . 1 . . . . . . . . 6622 1 73 . 1 1 12 12 ALA HB3 H 1 1.393 0.05 . 1 . . . . . . . . 6622 1 74 . 1 1 12 12 ALA C C 13 178.3688 0.2 . 1 . . . . . . . . 6622 1 75 . 1 1 12 12 ALA CA C 13 53.1628 0.2 . 1 . . . . . . . . 6622 1 76 . 1 1 12 12 ALA CB C 13 18.6568 0.2 . 1 . . . . . . . . 6622 1 77 . 1 1 12 12 ALA N N 15 123.54 0.1 . 1 . . . . . . . . 6622 1 78 . 1 1 13 13 MET H H 1 8.116 0.05 . 1 . . . . . . . . 6622 1 79 . 1 1 13 13 MET C C 13 178.3688 0.2 . 1 . . . . . . . . 6622 1 80 . 1 1 13 13 MET CA C 13 56.0698 0.2 . 1 . . . . . . . . 6622 1 81 . 1 1 13 13 MET CB C 13 32.6578 0.2 . 1 . . . . . . . . 6622 1 82 . 1 1 13 13 MET N N 15 119.79 0.1 . 1 . . . . . . . . 6622 1 83 . 1 1 17 17 GLY H H 1 8.444 0.05 . 1 . . . . . . . . 6622 1 84 . 1 1 17 17 GLY HA2 H 1 3.943 0.05 . 1 . . . . . . . . 6622 1 85 . 1 1 17 17 GLY HA3 H 1 3.943 0.05 . 1 . . . . . . . . 6622 1 86 . 1 1 17 17 GLY C C 13 174.7478 0.2 . 1 . . . . . . . . 6622 1 87 . 1 1 17 17 GLY CA C 13 45.1288 0.2 . 1 . . . . . . . . 6622 1 88 . 1 1 17 17 GLY N N 15 111.287 0.1 . 1 . . . . . . . . 6622 1 89 . 1 1 18 18 LEU H H 1 8.223 0.05 . 1 . . . . . . . . 6622 1 90 . 1 1 18 18 LEU HA H 1 4.324 0.05 . 1 . . . . . . . . 6622 1 91 . 1 1 18 18 LEU HB2 H 1 1.572 0.05 . 1 . . . . . . . . 6622 1 92 . 1 1 18 18 LEU HB3 H 1 1.572 0.05 . 1 . . . . . . . . 6622 1 93 . 1 1 18 18 LEU C C 13 173.8908 0.2 . 1 . . . . . . . . 6622 1 94 . 1 1 18 18 LEU CA C 13 55.3808 0.2 . 1 . . . . . . . . 6622 1 95 . 1 1 18 18 LEU CB C 13 42.2978 0.2 . 1 . . . . . . . . 6622 1 96 . 1 1 18 18 LEU N N 15 122.759 0.1 . 1 . . . . . . . . 6622 1 97 . 1 1 19 19 ASP H H 1 8.525 0.05 . 1 . . . . . . . . 6622 1 98 . 1 1 19 19 ASP HA H 1 4.623 0.05 . 1 . . . . . . . . 6622 1 99 . 1 1 19 19 ASP HB2 H 1 2.769 0.05 . 1 . . . . . . . . 6622 1 100 . 1 1 19 19 ASP HB3 H 1 2.769 0.05 . 1 . . . . . . . . 6622 1 101 . 1 1 19 19 ASP C C 13 177.2628 0.2 . 1 . . . . . . . . 6622 1 102 . 1 1 19 19 ASP CA C 13 52.7798 0.2 . 1 . . . . . . . . 6622 1 103 . 1 1 19 19 ASP CB C 13 37.8608 0.2 . 1 . . . . . . . . 6622 1 104 . 1 1 19 19 ASP N N 15 120.514 0.1 . 1 . . . . . . . . 6622 1 105 . 1 1 20 20 ASN H H 1 8.309 0.05 . 1 . . . . . . . . 6622 1 106 . 1 1 20 20 ASN HA H 1 4.638 0.05 . 1 . . . . . . . . 6622 1 107 . 1 1 20 20 ASN HB2 H 1 2.686 0.05 . 1 . . . . . . . . 6622 1 108 . 1 1 20 20 ASN HB3 H 1 2.686 0.05 . 1 . . . . . . . . 6622 1 109 . 1 1 20 20 ASN C C 13 174.6938 0.2 . 1 . . . . . . . . 6622 1 110 . 1 1 20 20 ASN CA C 13 53.0098 0.2 . 1 . . . . . . . . 6622 1 111 . 1 1 20 20 ASN CB C 13 38.3958 0.2 . 1 . . . . . . . . 6622 1 112 . 1 1 20 20 ASN N N 15 120.22 0.1 . 1 . . . . . . . . 6622 1 113 . 1 1 21 21 TYR H H 1 8.069 0.05 . 1 . . . . . . . . 6622 1 114 . 1 1 21 21 TYR HA H 1 4.489 0.05 . 1 . . . . . . . . 6622 1 115 . 1 1 21 21 TYR HB2 H 1 2.963 0.05 . 1 . . . . . . . . 6622 1 116 . 1 1 21 21 TYR HB3 H 1 2.963 0.05 . 1 . . . . . . . . 6622 1 117 . 1 1 21 21 TYR C C 13 174.6938 0.2 . 1 . . . . . . . . 6622 1 118 . 1 1 21 21 TYR CA C 13 57.9058 0.2 . 1 . . . . . . . . 6622 1 119 . 1 1 21 21 TYR CB C 13 38.4728 0.2 . 1 . . . . . . . . 6622 1 120 . 1 1 21 21 TYR N N 15 121.777 0.1 . 1 . . . . . . . . 6622 1 121 . 1 1 22 22 ARG H H 1 8.247 0.05 . 1 . . . . . . . . 6622 1 122 . 1 1 22 22 ARG HA H 1 4.182 0.05 . 1 . . . . . . . . 6622 1 123 . 1 1 22 22 ARG HB2 H 1 1.673 0.05 . 1 . . . . . . . . 6622 1 124 . 1 1 22 22 ARG HB3 H 1 1.673 0.05 . 1 . . . . . . . . 6622 1 125 . 1 1 22 22 ARG C C 13 175.7458 0.2 . 1 . . . . . . . . 6622 1 126 . 1 1 22 22 ARG CA C 13 55.9938 0.2 . 1 . . . . . . . . 6622 1 127 . 1 1 22 22 ARG CB C 13 30.1328 0.2 . 1 . . . . . . . . 6622 1 128 . 1 1 22 22 ARG N N 15 124.602 0.1 . 1 . . . . . . . . 6622 1 129 . 1 1 23 23 GLY H H 1 7.752 0.05 . 1 . . . . . . . . 6622 1 130 . 1 1 23 23 GLY HA2 H 1 3.808 0.05 . 1 . . . . . . . . 6622 1 131 . 1 1 23 23 GLY HA3 H 1 3.808 0.05 . 1 . . . . . . . . 6622 1 132 . 1 1 23 23 GLY C C 13 176.2278 0.2 . 1 . . . . . . . . 6622 1 133 . 1 1 23 23 GLY CA C 13 44.9758 0.2 . 1 . . . . . . . . 6622 1 134 . 1 1 23 23 GLY N N 15 109.957 0.1 . 1 . . . . . . . . 6622 1 135 . 1 1 24 24 TYR H H 1 7.948 0.05 . 1 . . . . . . . . 6622 1 136 . 1 1 24 24 TYR HA H 1 4.556 0.05 . 1 . . . . . . . . 6622 1 137 . 1 1 24 24 TYR HB2 H 1 2.9295 0.05 . 1 . . . . . . . . 6622 1 138 . 1 1 24 24 TYR HB3 H 1 2.9295 0.05 . 1 . . . . . . . . 6622 1 139 . 1 1 24 24 TYR C C 13 173.5518 0.2 . 1 . . . . . . . . 6622 1 140 . 1 1 24 24 TYR CA C 13 57.5998 0.2 . 1 . . . . . . . . 6622 1 141 . 1 1 24 24 TYR CB C 13 38.8548 0.2 . 1 . . . . . . . . 6622 1 142 . 1 1 24 24 TYR N N 15 120.984 0.1 . 1 . . . . . . . . 6622 1 143 . 1 1 25 25 SER H H 1 8.262 0.05 . 1 . . . . . . . . 6622 1 144 . 1 1 25 25 SER HA H 1 4.399 0.05 . 1 . . . . . . . . 6622 1 145 . 1 1 25 25 SER HB2 H 1 3.786 0.05 . 1 . . . . . . . . 6622 1 146 . 1 1 25 25 SER HB3 H 1 3.786 0.05 . 1 . . . . . . . . 6622 1 147 . 1 1 25 25 SER C C 13 175.7998 0.2 . 1 . . . . . . . . 6622 1 148 . 1 1 25 25 SER CA C 13 57.9828 0.2 . 1 . . . . . . . . 6622 1 149 . 1 1 25 25 SER CB C 13 40.9498 0.2 . 1 . . . . . . . . 6622 1 150 . 1 1 25 25 SER N N 15 118.764 0.1 . 1 . . . . . . . . 6622 1 151 . 1 1 26 26 LEU H H 1 8.218 0.05 . 1 . . . . . . . . 6622 1 152 . 1 1 26 26 LEU HA H 1 4.287 0.05 . 1 . . . . . . . . 6622 1 153 . 1 1 26 26 LEU HB2 H 1 1.595 0.05 . 1 . . . . . . . . 6622 1 154 . 1 1 26 26 LEU HB3 H 1 1.595 0.05 . 1 . . . . . . . . 6622 1 155 . 1 1 26 26 LEU C C 13 174.2478 0.2 . 1 . . . . . . . . 6622 1 156 . 1 1 26 26 LEU CA C 13 55.5338 0.2 . 1 . . . . . . . . 6622 1 157 . 1 1 26 26 LEU CB C 13 63.8738 0.2 . 1 . . . . . . . . 6622 1 158 . 1 1 26 26 LEU N N 15 125.152 0.1 . 1 . . . . . . . . 6622 1 159 . 1 1 27 27 GLY H H 1 8.194 0.05 . 1 . . . . . . . . 6622 1 160 . 1 1 27 27 GLY HA2 H 1 3.786 0.05 . 1 . . . . . . . . 6622 1 161 . 1 1 27 27 GLY HA3 H 1 3.786 0.05 . 1 . . . . . . . . 6622 1 162 . 1 1 27 27 GLY C C 13 177.6728 0.2 . 1 . . . . . . . . 6622 1 163 . 1 1 27 27 GLY CA C 13 45.2058 0.2 . 1 . . . . . . . . 6622 1 164 . 1 1 27 27 GLY N N 15 109.707 0.1 . 1 . . . . . . . . 6622 1 165 . 1 1 28 28 ASN H H 1 8.169 0.05 . 1 . . . . . . . . 6622 1 166 . 1 1 28 28 ASN HA H 1 4.668 0.05 . 1 . . . . . . . . 6622 1 167 . 1 1 28 28 ASN HB2 H 1 2.672 0.05 . 1 . . . . . . . . 6622 1 168 . 1 1 28 28 ASN HB3 H 1 2.672 0.05 . 1 . . . . . . . . 6622 1 169 . 1 1 28 28 ASN C C 13 173.7308 0.2 . 1 . . . . . . . . 6622 1 170 . 1 1 28 28 ASN CA C 13 53.0098 0.2 . 1 . . . . . . . . 6622 1 171 . 1 1 28 28 ASN CB C 13 38.6258 0.2 . 1 . . . . . . . . 6622 1 172 . 1 1 28 28 ASN N N 15 119.792 0.1 . 1 . . . . . . . . 6622 1 173 . 1 1 29 29 TRP H H 1 8.073 0.05 . 1 . . . . . . . . 6622 1 174 . 1 1 29 29 TRP HA H 1 4.616 0.05 . 1 . . . . . . . . 6622 1 175 . 1 1 29 29 TRP HB2 H 1 3.225 0.05 . 1 . . . . . . . . 6622 1 176 . 1 1 29 29 TRP HB3 H 1 3.225 0.05 . 1 . . . . . . . . 6622 1 177 . 1 1 29 29 TRP C C 13 174.8898 0.2 . 1 . . . . . . . . 6622 1 178 . 1 1 29 29 TRP CA C 13 57.5238 0.2 . 1 . . . . . . . . 6622 1 179 . 1 1 29 29 TRP CB C 13 29.2148 0.2 . 1 . . . . . . . . 6622 1 180 . 1 1 29 29 TRP N N 15 122.759 0.1 . 1 . . . . . . . . 6622 1 181 . 1 1 30 30 VAL H H 1 7.844 0.05 . 1 . . . . . . . . 6622 1 182 . 1 1 30 30 VAL HA H 1 3.92 0.05 . 1 . . . . . . . . 6622 1 183 . 1 1 30 30 VAL HB H 1 1.909 0.05 . 2 . . . . . . . . 6622 1 184 . 1 1 30 30 VAL C C 13 176.1568 0.2 . 1 . . . . . . . . 6622 1 185 . 1 1 30 30 VAL CA C 13 62.3438 0.2 . 1 . . . . . . . . 6622 1 186 . 1 1 30 30 VAL CB C 13 32.6578 0.2 . 1 . . . . . . . . 6622 1 187 . 1 1 30 30 VAL N N 15 122.832 0.1 . 1 . . . . . . . . 6622 1 188 . 1 1 31 31 SMC H H 1 8.134 0.05 . 1 . . . . . . . . 6622 1 189 . 1 1 31 31 SMC HA H 1 4.362 0.05 . 1 . . . . . . . . 6622 1 190 . 1 1 31 31 SMC HB2 H 1 2.8135 0.05 . 1 . . . . . . . . 6622 1 191 . 1 1 31 31 SMC HB3 H 1 2.8135 0.05 . 1 . . . . . . . . 6622 1 192 . 1 1 31 31 SMC C C 13 175.6748 0.2 . 1 . . . . . . . . 6622 1 193 . 1 1 31 31 SMC CA C 13 55.3048 0.2 . 1 . . . . . . . . 6622 1 194 . 1 1 31 31 SMC CB C 13 36.8658 0.2 . 1 . . . . . . . . 6622 1 195 . 1 1 31 31 SMC N N 15 123.881 0.1 . 1 . . . . . . . . 6622 1 196 . 1 1 32 32 ALA H H 1 8.385 0.05 . 1 . . . . . . . . 6622 1 197 . 1 1 32 32 ALA HA H 1 4.205 0.05 . 1 . . . . . . . . 6622 1 198 . 1 1 32 32 ALA HB1 H 1 1.37 0.05 . 1 . . . . . . . . 6622 1 199 . 1 1 32 32 ALA HB2 H 1 1.37 0.05 . 1 . . . . . . . . 6622 1 200 . 1 1 32 32 ALA HB3 H 1 1.37 0.05 . 1 . . . . . . . . 6622 1 201 . 1 1 32 32 ALA C C 13 174.8548 0.2 . 1 . . . . . . . . 6622 1 202 . 1 1 32 32 ALA CA C 13 52.9328 0.2 . 1 . . . . . . . . 6622 1 203 . 1 1 32 32 ALA CB C 13 18.8098 0.2 . 1 . . . . . . . . 6622 1 204 . 1 1 32 32 ALA N N 15 127.822 0.1 . 1 . . . . . . . . 6622 1 205 . 1 1 33 33 ALA H H 1 8.111 0.05 . 1 . . . . . . . . 6622 1 206 . 1 1 33 33 ALA HA H 1 4.182 0.05 . 1 . . . . . . . . 6622 1 207 . 1 1 33 33 ALA HB1 H 1 1.325 0.05 . 1 . . . . . . . . 6622 1 208 . 1 1 33 33 ALA HB2 H 1 1.325 0.05 . 1 . . . . . . . . 6622 1 209 . 1 1 33 33 ALA HB3 H 1 1.325 0.05 . 1 . . . . . . . . 6622 1 210 . 1 1 33 33 ALA C C 13 177.5118 0.2 . 1 . . . . . . . . 6622 1 211 . 1 1 33 33 ALA CA C 13 52.7798 0.2 . 1 . . . . . . . . 6622 1 212 . 1 1 33 33 ALA CB C 13 18.8098 0.2 . 1 . . . . . . . . 6622 1 213 . 1 1 33 33 ALA N N 15 123.62 0.1 . 1 . . . . . . . . 6622 1 214 . 1 1 34 34 LYS H H 1 8.027 0.05 . 1 . . . . . . . . 6622 1 215 . 1 1 34 34 LYS HA H 1 4.257 0.05 . 1 . . . . . . . . 6622 1 216 . 1 1 34 34 LYS HB2 H 1 1.774 0.05 . 1 . . . . . . . . 6622 1 217 . 1 1 34 34 LYS HB3 H 1 1.774 0.05 . 1 . . . . . . . . 6622 1 218 . 1 1 34 34 LYS C C 13 177.9398 0.2 . 1 . . . . . . . . 6622 1 219 . 1 1 34 34 LYS CA C 13 56.3758 0.2 . 1 . . . . . . . . 6622 1 220 . 1 1 34 34 LYS CB C 13 32.6578 0.2 . 1 . . . . . . . . 6622 1 221 . 1 1 34 34 LYS N N 15 120.477 0.1 . 1 . . . . . . . . 6622 1 222 . 1 1 36 36 GLU H H 1 8.278 0.05 . 1 . . . . . . . . 6622 1 223 . 1 1 36 36 GLU HA H 1 4.317 0.05 . 1 . . . . . . . . 6622 1 224 . 1 1 36 36 GLU HB2 H 1 1.972 0.05 . 1 . . . . . . . . 6622 1 225 . 1 1 36 36 GLU HB3 H 1 1.972 0.05 . 1 . . . . . . . . 6622 1 226 . 1 1 36 36 GLU C C 13 177.2088 0.2 . 1 . . . . . . . . 6622 1 227 . 1 1 36 36 GLU CA C 13 55.6108 0.2 . 1 . . . . . . . . 6622 1 228 . 1 1 36 36 GLU CB C 13 28.9858 0.2 . 1 . . . . . . . . 6622 1 229 . 1 1 36 36 GLU N N 15 122.503 0.1 . 1 . . . . . . . . 6622 1 230 . 1 1 37 37 SER H H 1 8.278 0.05 . 1 . . . . . . . . 6622 1 231 . 1 1 37 37 SER HA H 1 4.324 0.05 . 1 . . . . . . . . 6622 1 232 . 1 1 37 37 SER HB2 H 1 3.793 0.05 . 1 . . . . . . . . 6622 1 233 . 1 1 37 37 SER HB3 H 1 3.793 0.05 . 1 . . . . . . . . 6622 1 234 . 1 1 37 37 SER C C 13 175.7108 0.2 . 1 . . . . . . . . 6622 1 235 . 1 1 37 37 SER CA C 13 58.5948 0.2 . 1 . . . . . . . . 6622 1 236 . 1 1 37 37 SER CB C 13 63.5678 0.2 . 1 . . . . . . . . 6622 1 237 . 1 1 37 37 SER N N 15 117.805 0.1 . 1 . . . . . . . . 6622 1 238 . 1 1 38 38 ASN H H 1 8.347 0.05 . 1 . . . . . . . . 6622 1 239 . 1 1 38 38 ASN HA H 1 4.646 0.05 . 1 . . . . . . . . 6622 1 240 . 1 1 38 38 ASN HB2 H 1 2.686 0.05 . 1 . . . . . . . . 6622 1 241 . 1 1 38 38 ASN HB3 H 1 2.686 0.05 . 1 . . . . . . . . 6622 1 242 . 1 1 38 38 ASN C C 13 174.1948 0.2 . 1 . . . . . . . . 6622 1 243 . 1 1 38 38 ASN CA C 13 53.0098 0.2 . 1 . . . . . . . . 6622 1 244 . 1 1 38 38 ASN CB C 13 38.8548 0.2 . 1 . . . . . . . . 6622 1 245 . 1 1 38 38 ASN N N 15 121.285 0.1 . 1 . . . . . . . . 6622 1 246 . 1 1 39 39 PHE H H 1 8.149 0.05 . 1 . . . . . . . . 6622 1 247 . 1 1 39 39 PHE HA H 1 4.549 0.05 . 1 . . . . . . . . 6622 1 248 . 1 1 39 39 PHE HB2 H 1 3.038 0.05 . 1 . . . . . . . . 6622 1 249 . 1 1 39 39 PHE HB3 H 1 3.038 0.05 . 1 . . . . . . . . 6622 1 250 . 1 1 39 39 PHE C C 13 174.9438 0.2 . 1 . . . . . . . . 6622 1 251 . 1 1 39 39 PHE CA C 13 58.0588 0.2 . 1 . . . . . . . . 6622 1 252 . 1 1 39 39 PHE CB C 13 39.0848 0.2 . 1 . . . . . . . . 6622 1 253 . 1 1 39 39 PHE N N 15 121.464 0.1 . 1 . . . . . . . . 6622 1 254 . 1 1 40 40 ASN H H 1 8.345 0.05 . 1 . . . . . . . . 6622 1 255 . 1 1 40 40 ASN HA H 1 4.698 0.05 . 1 . . . . . . . . 6622 1 256 . 1 1 40 40 ASN HB2 H 1 2.754 0.05 . 1 . . . . . . . . 6622 1 257 . 1 1 40 40 ASN HB3 H 1 2.754 0.05 . 1 . . . . . . . . 6622 1 258 . 1 1 40 40 ASN C C 13 175.5148 0.2 . 1 . . . . . . . . 6622 1 259 . 1 1 40 40 ASN CA C 13 53.1628 0.2 . 1 . . . . . . . . 6622 1 260 . 1 1 40 40 ASN CB C 13 38.5488 0.2 . 1 . . . . . . . . 6622 1 261 . 1 1 40 40 ASN N N 15 121.253 0.1 . 1 . . . . . . . . 6622 1 262 . 1 1 41 41 THR H H 1 8.113 0.05 . 1 . . . . . . . . 6622 1 263 . 1 1 41 41 THR C C 13 175.4608 0.2 . 1 . . . . . . . . 6622 1 264 . 1 1 41 41 THR CA C 13 65.8628 0.2 . 1 . . . . . . . . 6622 1 265 . 1 1 41 41 THR N N 15 115.617 0.1 . 1 . . . . . . . . 6622 1 266 . 1 1 42 42 GLN H H 1 8.329 0.05 . 1 . . . . . . . . 6622 1 267 . 1 1 42 42 GLN HA H 1 4.302 0.05 . 1 . . . . . . . . 6622 1 268 . 1 1 42 42 GLN HB2 H 1 2.04 0.05 . 1 . . . . . . . . 6622 1 269 . 1 1 42 42 GLN HB3 H 1 2.04 0.05 . 1 . . . . . . . . 6622 1 270 . 1 1 42 42 GLN C C 13 174.7478 0.2 . 1 . . . . . . . . 6622 1 271 . 1 1 42 42 GLN CA C 13 56.1468 0.2 . 1 . . . . . . . . 6622 1 272 . 1 1 42 42 GLN CB C 13 29.0618 0.2 . 1 . . . . . . . . 6622 1 273 . 1 1 42 42 GLN N N 15 123.222 0.1 . 1 . . . . . . . . 6622 1 274 . 1 1 43 43 ALA H H 1 8.28 0.05 . 1 . . . . . . . . 6622 1 275 . 1 1 43 43 ALA HA H 1 4.317 0.05 . 1 . . . . . . . . 6622 1 276 . 1 1 43 43 ALA HB1 H 1 1.385 0.05 . 1 . . . . . . . . 6622 1 277 . 1 1 43 43 ALA HB2 H 1 1.385 0.05 . 1 . . . . . . . . 6622 1 278 . 1 1 43 43 ALA HB3 H 1 1.385 0.05 . 1 . . . . . . . . 6622 1 279 . 1 1 43 43 ALA C C 13 175.9068 0.2 . 1 . . . . . . . . 6622 1 280 . 1 1 43 43 ALA CA C 13 52.7798 0.2 . 1 . . . . . . . . 6622 1 281 . 1 1 43 43 ALA CB C 13 18.8868 0.2 . 1 . . . . . . . . 6622 1 282 . 1 1 43 43 ALA N N 15 125.984 0.1 . 1 . . . . . . . . 6622 1 283 . 1 1 44 44 THR H H 1 8.101 0.05 . 1 . . . . . . . . 6622 1 284 . 1 1 44 44 THR HA H 1 4.302 0.05 . 1 . . . . . . . . 6622 1 285 . 1 1 44 44 THR C C 13 177.9938 0.2 . 1 . . . . . . . . 6622 1 286 . 1 1 44 44 THR CA C 13 61.9608 0.2 . 1 . . . . . . . . 6622 1 287 . 1 1 44 44 THR CB C 13 69.6888 0.2 . 1 . . . . . . . . 6622 1 288 . 1 1 44 44 THR N N 15 113.869 0.1 . 1 . . . . . . . . 6622 1 289 . 1 1 45 45 ASN H H 1 8.382 0.05 . 1 . . . . . . . . 6622 1 290 . 1 1 45 45 ASN HA H 1 4.683 0.05 . 1 . . . . . . . . 6622 1 291 . 1 1 45 45 ASN HB2 H 1 2.757 0.05 . 1 . . . . . . . . 6622 1 292 . 1 1 45 45 ASN HB3 H 1 2.757 0.05 . 1 . . . . . . . . 6622 1 293 . 1 1 45 45 ASN C C 13 174.3728 0.2 . 1 . . . . . . . . 6622 1 294 . 1 1 45 45 ASN CA C 13 53.0858 0.2 . 1 . . . . . . . . 6622 1 295 . 1 1 45 45 ASN CB C 13 38.1668 0.2 . 1 . . . . . . . . 6622 1 296 . 1 1 45 45 ASN N N 15 121.973 0.1 . 1 . . . . . . . . 6622 1 297 . 1 1 46 46 ARG H H 1 8.337 0.05 . 1 . . . . . . . . 6622 1 298 . 1 1 46 46 ARG HA H 1 4.317 0.05 . 1 . . . . . . . . 6622 1 299 . 1 1 46 46 ARG HB2 H 1 1.7925 0.05 . 1 . . . . . . . . 6622 1 300 . 1 1 46 46 ARG HB3 H 1 1.7925 0.05 . 1 . . . . . . . . 6622 1 301 . 1 1 46 46 ARG C C 13 175.1398 0.2 . 1 . . . . . . . . 6622 1 302 . 1 1 46 46 ARG CA C 13 56.2228 0.2 . 1 . . . . . . . . 6622 1 303 . 1 1 46 46 ARG CB C 13 30.5158 0.2 . 1 . . . . . . . . 6622 1 304 . 1 1 46 46 ARG N N 15 122.548 0.1 . 1 . . . . . . . . 6622 1 305 . 1 1 47 47 ASN H H 1 8.494 0.05 . 1 . . . . . . . . 6622 1 306 . 1 1 47 47 ASN HA H 1 4.736 0.05 . 1 . . . . . . . . 6622 1 307 . 1 1 47 47 ASN HB2 H 1 2.799 0.05 . 1 . . . . . . . . 6622 1 308 . 1 1 47 47 ASN HB3 H 1 2.799 0.05 . 1 . . . . . . . . 6622 1 309 . 1 1 47 47 ASN C C 13 176.0498 0.2 . 1 . . . . . . . . 6622 1 310 . 1 1 47 47 ASN CA C 13 53.2388 0.2 . 1 . . . . . . . . 6622 1 311 . 1 1 47 47 ASN CB C 13 38.5488 0.2 . 1 . . . . . . . . 6622 1 312 . 1 1 47 47 ASN N N 15 120.729 0.1 . 1 . . . . . . . . 6622 1 313 . 1 1 48 48 THR H H 1 8.178 0.05 . 1 . . . . . . . . 6622 1 314 . 1 1 48 48 THR HA H 1 4.302 0.05 . 1 . . . . . . . . 6622 1 315 . 1 1 48 48 THR C C 13 175.7108 0.2 . 1 . . . . . . . . 6622 1 316 . 1 1 48 48 THR CA C 13 62.0378 0.2 . 1 . . . . . . . . 6622 1 317 . 1 1 48 48 THR CB C 13 69.5358 0.2 . 1 . . . . . . . . 6622 1 318 . 1 1 48 48 THR N N 15 115.183 0.1 . 1 . . . . . . . . 6622 1 319 . 1 1 49 49 ASP H H 1 8.494 0.05 . 1 . . . . . . . . 6622 1 320 . 1 1 49 49 ASP HA H 1 4.758 0.05 . 1 . . . . . . . . 6622 1 321 . 1 1 49 49 ASP HB2 H 1 2.881 0.05 . 1 . . . . . . . . 6622 1 322 . 1 1 49 49 ASP HB3 H 1 2.881 0.05 . 1 . . . . . . . . 6622 1 323 . 1 1 49 49 ASP C C 13 174.6938 0.2 . 1 . . . . . . . . 6622 1 324 . 1 1 49 49 ASP CA C 13 52.9328 0.2 . 1 . . . . . . . . 6622 1 325 . 1 1 49 49 ASP CB C 13 37.8608 0.2 . 1 . . . . . . . . 6622 1 326 . 1 1 49 49 ASP N N 15 122.014 0.1 . 1 . . . . . . . . 6622 1 327 . 1 1 50 50 GLY H H 1 8.41 0.05 . 1 . . . . . . . . 6622 1 328 . 1 1 50 50 GLY HA2 H 1 3.965 0.05 . 1 . . . . . . . . 6622 1 329 . 1 1 50 50 GLY HA3 H 1 3.965 0.05 . 1 . . . . . . . . 6622 1 330 . 1 1 50 50 GLY C C 13 175.6388 0.2 . 1 . . . . . . . . 6622 1 331 . 1 1 50 50 GLY CA C 13 45.3588 0.2 . 1 . . . . . . . . 6622 1 332 . 1 1 50 50 GLY N N 15 110.487 0.1 . 1 . . . . . . . . 6622 1 333 . 1 1 51 51 SER H H 1 8.17 0.05 . 1 . . . . . . . . 6622 1 334 . 1 1 51 51 SER HA H 1 4.481 0.05 . 1 . . . . . . . . 6622 1 335 . 1 1 51 51 SER HB2 H 1 3.876 0.05 . 1 . . . . . . . . 6622 1 336 . 1 1 51 51 SER HB3 H 1 3.876 0.05 . 1 . . . . . . . . 6622 1 337 . 1 1 51 51 SER C C 13 174.2838 0.2 . 1 . . . . . . . . 6622 1 338 . 1 1 51 51 SER CA C 13 58.3648 0.2 . 1 . . . . . . . . 6622 1 339 . 1 1 51 51 SER CB C 13 63.7968 0.2 . 1 . . . . . . . . 6622 1 340 . 1 1 51 51 SER N N 15 116.645 0.1 . 1 . . . . . . . . 6622 1 341 . 1 1 52 52 THR H H 1 8.211 0.05 . 1 . . . . . . . . 6622 1 342 . 1 1 52 52 THR HA H 1 4.272 0.05 . 1 . . . . . . . . 6622 1 343 . 1 1 52 52 THR HB H 1 4.085 0.05 . 2 . . . . . . . . 6622 1 344 . 1 1 52 52 THR C C 13 174.8898 0.2 . 1 . . . . . . . . 6622 1 345 . 1 1 52 52 THR CA C 13 61.8848 0.2 . 1 . . . . . . . . 6622 1 346 . 1 1 52 52 THR CB C 13 69.5358 0.2 . 1 . . . . . . . . 6622 1 347 . 1 1 52 52 THR N N 15 116.746 0.1 . 1 . . . . . . . . 6622 1 348 . 1 1 53 53 ASP H H 1 8.38 0.05 . 1 . . . . . . . . 6622 1 349 . 1 1 53 53 ASP HA H 1 4.683 0.05 . 1 . . . . . . . . 6622 1 350 . 1 1 53 53 ASP HB2 H 1 2.716 0.05 . 1 . . . . . . . . 6622 1 351 . 1 1 53 53 ASP HB3 H 1 2.716 0.05 . 1 . . . . . . . . 6622 1 352 . 1 1 53 53 ASP C C 13 174.3188 0.2 . 1 . . . . . . . . 6622 1 353 . 1 1 53 53 ASP CA C 13 52.7798 0.2 . 1 . . . . . . . . 6622 1 354 . 1 1 53 53 ASP CB C 13 38.0898 0.2 . 1 . . . . . . . . 6622 1 355 . 1 1 53 53 ASP N N 15 122.101 0.1 . 1 . . . . . . . . 6622 1 356 . 1 1 54 54 TYR H H 1 8.131 0.05 . 1 . . . . . . . . 6622 1 357 . 1 1 54 54 TYR HA H 1 4.459 0.05 . 1 . . . . . . . . 6622 1 358 . 1 1 54 54 TYR HB2 H 1 2.9895 0.05 . 1 . . . . . . . . 6622 1 359 . 1 1 54 54 TYR HB3 H 1 2.9895 0.05 . 1 . . . . . . . . 6622 1 360 . 1 1 54 54 TYR C C 13 174.7298 0.2 . 1 . . . . . . . . 6622 1 361 . 1 1 54 54 TYR CA C 13 58.5178 0.2 . 1 . . . . . . . . 6622 1 362 . 1 1 54 54 TYR CB C 13 38.3198 0.2 . 1 . . . . . . . . 6622 1 363 . 1 1 54 54 TYR N N 15 121.989 0.1 . 1 . . . . . . . . 6622 1 364 . 1 1 55 55 GLY H H 1 8.278 0.05 . 1 . . . . . . . . 6622 1 365 . 1 1 55 55 GLY HA2 H 1 3.868 0.05 . 1 . . . . . . . . 6622 1 366 . 1 1 55 55 GLY HA3 H 1 3.868 0.05 . 1 . . . . . . . . 6622 1 367 . 1 1 55 55 GLY C C 13 176.3708 0.2 . 1 . . . . . . . . 6622 1 368 . 1 1 55 55 GLY CA C 13 45.2818 0.2 . 1 . . . . . . . . 6622 1 369 . 1 1 55 55 GLY N N 15 110.882 0.1 . 1 . . . . . . . . 6622 1 370 . 1 1 56 56 ILE H H 1 7.838 0.05 . 1 . . . . . . . . 6622 1 371 . 1 1 56 56 ILE HA H 1 4.145 0.05 . 1 . . . . . . . . 6622 1 372 . 1 1 56 56 ILE HB H 1 1.856 0.05 . 1 . . . . . . . . 6622 1 373 . 1 1 56 56 ILE C C 13 174.1768 0.2 . 1 . . . . . . . . 6622 1 374 . 1 1 56 56 ILE CA C 13 61.4258 0.2 . 1 . . . . . . . . 6622 1 375 . 1 1 56 56 ILE CB C 13 38.3958 0.2 . 1 . . . . . . . . 6622 1 376 . 1 1 56 56 ILE N N 15 120.783 0.1 . 1 . . . . . . . . 6622 1 377 . 1 1 58 58 GLN HA H 1 4.287 0.05 . 1 . . . . . . . . 6622 1 378 . 1 1 58 58 GLN HB2 H 1 1.9795 0.05 . 1 . . . . . . . . 6622 1 379 . 1 1 58 58 GLN HB3 H 1 1.9795 0.05 . 1 . . . . . . . . 6622 1 380 . 1 1 59 59 ILE H H 1 8.109 0.05 . 1 . . . . . . . . 6622 1 381 . 1 1 59 59 ILE HA H 1 4.003 0.05 . 1 . . . . . . . . 6622 1 382 . 1 1 59 59 ILE HB H 1 1.804 0.05 . 1 . . . . . . . . 6622 1 383 . 1 1 59 59 ILE C C 13 176.1568 0.2 . 1 . . . . . . . . 6622 1 384 . 1 1 59 59 ILE CA C 13 61.6548 0.2 . 1 . . . . . . . . 6622 1 385 . 1 1 59 59 ILE CB C 13 38.4728 0.2 . 1 . . . . . . . . 6622 1 386 . 1 1 59 59 ILE N N 15 122.677 0.1 . 1 . . . . . . . . 6622 1 387 . 1 1 60 60 ASN H H 1 8.354 0.05 . 1 . . . . . . . . 6622 1 388 . 1 1 60 60 ASN HA H 1 4.683 0.05 . 1 . . . . . . . . 6622 1 389 . 1 1 60 60 ASN HB2 H 1 2.769 0.05 . 1 . . . . . . . . 6622 1 390 . 1 1 60 60 ASN HB3 H 1 2.769 0.05 . 1 . . . . . . . . 6622 1 391 . 1 1 60 60 ASN C C 13 176.0318 0.2 . 1 . . . . . . . . 6622 1 392 . 1 1 60 60 ASN CA C 13 53.1628 0.2 . 1 . . . . . . . . 6622 1 393 . 1 1 60 60 ASN CB C 13 38.5488 0.2 . 1 . . . . . . . . 6622 1 394 . 1 1 60 60 ASN N N 15 122.667 0.1 . 1 . . . . . . . . 6622 1 395 . 1 1 61 61 SER H H 1 8.228 0.05 . 1 . . . . . . . . 6622 1 396 . 1 1 61 61 SER HA H 1 4.272 0.05 . 1 . . . . . . . . 6622 1 397 . 1 1 61 61 SER HB2 H 1 3.827 0.05 . 1 . . . . . . . . 6622 1 398 . 1 1 61 61 SER HB3 H 1 3.827 0.05 . 1 . . . . . . . . 6622 1 399 . 1 1 61 61 SER C C 13 177.6908 0.2 . 1 . . . . . . . . 6622 1 400 . 1 1 61 61 SER CA C 13 58.5948 0.2 . 1 . . . . . . . . 6622 1 401 . 1 1 61 61 SER CB C 13 63.6438 0.2 . 1 . . . . . . . . 6622 1 402 . 1 1 61 61 SER N N 15 117.288 0.1 . 1 . . . . . . . . 6622 1 403 . 1 1 62 62 ARG H H 1 8.194 0.05 . 1 . . . . . . . . 6622 1 404 . 1 1 62 62 ARG HA H 1 4.01 0.05 . 1 . . . . . . . . 6622 1 405 . 1 1 62 62 ARG HB2 H 1 1.43 0.05 . 1 . . . . . . . . 6622 1 406 . 1 1 62 62 ARG HB3 H 1 1.43 0.05 . 1 . . . . . . . . 6622 1 407 . 1 1 62 62 ARG C C 13 174.8188 0.2 . 1 . . . . . . . . 6622 1 408 . 1 1 62 62 ARG CA C 13 56.2228 0.2 . 1 . . . . . . . . 6622 1 409 . 1 1 62 62 ARG CB C 13 29.6738 0.2 . 1 . . . . . . . . 6622 1 410 . 1 1 62 62 ARG N N 15 123.046 0.1 . 1 . . . . . . . . 6622 1 411 . 1 1 63 63 TRP H H 1 7.786 0.05 . 1 . . . . . . . . 6622 1 412 . 1 1 63 63 TRP HA H 1 4.541 0.05 . 1 . . . . . . . . 6622 1 413 . 1 1 63 63 TRP HB2 H 1 3.217 0.05 . 1 . . . . . . . . 6622 1 414 . 1 1 63 63 TRP HB3 H 1 3.217 0.05 . 1 . . . . . . . . 6622 1 415 . 1 1 63 63 TRP C C 13 176.3348 0.2 . 1 . . . . . . . . 6622 1 416 . 1 1 63 63 TRP CA C 13 57.5998 0.2 . 1 . . . . . . . . 6622 1 417 . 1 1 63 63 TRP CB C 13 29.2148 0.2 . 1 . . . . . . . . 6622 1 418 . 1 1 63 63 TRP N N 15 121.586 0.1 . 1 . . . . . . . . 6622 1 419 . 1 1 64 64 TRP H H 1 7.398 0.05 . 1 . . . . . . . . 6622 1 420 . 1 1 64 64 TRP HA H 1 4.466 0.05 . 1 . . . . . . . . 6622 1 421 . 1 1 64 64 TRP HB2 H 1 2.9595 0.05 . 1 . . . . . . . . 6622 1 422 . 1 1 64 64 TRP HB3 H 1 2.9595 0.05 . 1 . . . . . . . . 6622 1 423 . 1 1 64 64 TRP C C 13 176.1208 0.2 . 1 . . . . . . . . 6622 1 424 . 1 1 64 64 TRP CA C 13 57.3708 0.2 . 1 . . . . . . . . 6622 1 425 . 1 1 64 64 TRP CB C 13 28.9858 0.2 . 1 . . . . . . . . 6622 1 426 . 1 1 64 64 TRP N N 15 121.604 0.1 . 1 . . . . . . . . 6622 1 427 . 1 1 65 65 SMC H H 1 7.728 0.05 . 1 . . . . . . . . 6622 1 428 . 1 1 65 65 SMC C C 13 175.7638 0.2 . 1 . . . . . . . . 6622 1 429 . 1 1 65 65 SMC CA C 13 55.3048 0.2 . 1 . . . . . . . . 6622 1 430 . 1 1 65 65 SMC CB C 13 36.8658 0.2 . 1 . . . . . . . . 6622 1 431 . 1 1 65 65 SMC N N 15 121.93 0.1 . 1 . . . . . . . . 6622 1 432 . 1 1 66 66 ASN HA H 1 4.623 0.05 . 1 . . . . . . . . 6622 1 433 . 1 1 66 66 ASN HB2 H 1 2.761 0.05 . 1 . . . . . . . . 6622 1 434 . 1 1 66 66 ASN HB3 H 1 2.761 0.05 . 1 . . . . . . . . 6622 1 435 . 1 1 67 67 ASP H H 1 8.352 0.05 . 1 . . . . . . . . 6622 1 436 . 1 1 67 67 ASP HA H 1 4.631 0.05 . 1 . . . . . . . . 6622 1 437 . 1 1 67 67 ASP HB2 H 1 2.866 0.05 . 1 . . . . . . . . 6622 1 438 . 1 1 67 67 ASP HB3 H 1 2.866 0.05 . 1 . . . . . . . . 6622 1 439 . 1 1 67 67 ASP C C 13 175.0508 0.2 . 1 . . . . . . . . 6622 1 440 . 1 1 67 67 ASP CA C 13 53.2388 0.2 . 1 . . . . . . . . 6622 1 441 . 1 1 67 67 ASP CB C 13 37.8608 0.2 . 1 . . . . . . . . 6622 1 442 . 1 1 67 67 ASP N N 15 119.96 0.1 . 1 . . . . . . . . 6622 1 443 . 1 1 68 68 GLY H H 1 8.331 0.05 . 1 . . . . . . . . 6622 1 444 . 1 1 68 68 GLY HA2 H 1 3.838 0.05 . 1 . . . . . . . . 6622 1 445 . 1 1 68 68 GLY HA3 H 1 3.838 0.05 . 1 . . . . . . . . 6622 1 446 . 1 1 68 68 GLY C C 13 175.4788 0.2 . 1 . . . . . . . . 6622 1 447 . 1 1 68 68 GLY CA C 13 45.4348 0.2 . 1 . . . . . . . . 6622 1 448 . 1 1 68 68 GLY N N 15 109.57 0.1 . 1 . . . . . . . . 6622 1 449 . 1 1 69 69 ARG H H 1 7.964 0.05 . 1 . . . . . . . . 6622 1 450 . 1 1 69 69 ARG HA H 1 4.407 0.05 . 1 . . . . . . . . 6622 1 451 . 1 1 69 69 ARG HB2 H 1 1.804 0.05 . 1 . . . . . . . . 6622 1 452 . 1 1 69 69 ARG HB3 H 1 1.804 0.05 . 1 . . . . . . . . 6622 1 453 . 1 1 69 69 ARG C C 13 173.5518 0.2 . 1 . . . . . . . . 6622 1 454 . 1 1 69 69 ARG CA C 13 55.9168 0.2 . 1 . . . . . . . . 6622 1 455 . 1 1 69 69 ARG CB C 13 30.7458 0.2 . 1 . . . . . . . . 6622 1 456 . 1 1 69 69 ARG N N 15 120.86 0.1 . 1 . . . . . . . . 6622 1 457 . 1 1 70 70 THR H H 1 8.247 0.05 . 1 . . . . . . . . 6622 1 458 . 1 1 70 70 THR C C 13 174.7828 0.2 . 1 . . . . . . . . 6622 1 459 . 1 1 70 70 THR CA C 13 59.6658 0.2 . 1 . . . . . . . . 6622 1 460 . 1 1 70 70 THR CB C 13 69.4588 0.2 . 1 . . . . . . . . 6622 1 461 . 1 1 70 70 THR N N 15 118.291 0.1 . 1 . . . . . . . . 6622 1 462 . 1 1 71 71 PRO HA H 1 4.706 0.05 . 1 . . . . . . . . 6622 1 463 . 1 1 72 72 GLY H H 1 8.485 0.1 . 1 . . . . . . . . 6622 1 464 . 1 1 72 72 GLY HA2 H 1 3.943 0.05 . 1 . . . . . . . . 6622 1 465 . 1 1 72 72 GLY HA3 H 1 3.943 0.05 . 1 . . . . . . . . 6622 1 466 . 1 1 72 72 GLY C C 13 175.9778 0.2 . 1 . . . . . . . . 6622 1 467 . 1 1 72 72 GLY CA C 13 45.1288 0.2 . 1 . . . . . . . . 6622 1 468 . 1 1 72 72 GLY N N 15 110.548 0.1 . 1 . . . . . . . . 6622 1 469 . 1 1 73 73 SER H H 1 8.115 0.05 . 1 . . . . . . . . 6622 1 470 . 1 1 73 73 SER HA H 1 4.414 0.05 . 1 . . . . . . . . 6622 1 471 . 1 1 73 73 SER HB2 H 1 3.868 0.05 . 1 . . . . . . . . 6622 1 472 . 1 1 73 73 SER HB3 H 1 3.868 0.05 . 1 . . . . . . . . 6622 1 473 . 1 1 73 73 SER C C 13 174.2838 0.2 . 1 . . . . . . . . 6622 1 474 . 1 1 73 73 SER CA C 13 58.5948 0.2 . 1 . . . . . . . . 6622 1 475 . 1 1 73 73 SER CB C 13 63.8738 0.2 . 1 . . . . . . . . 6622 1 476 . 1 1 73 73 SER N N 15 116.612 0.1 . 1 . . . . . . . . 6622 1 477 . 1 1 74 74 ARG H H 1 8.42 0.05 . 1 . . . . . . . . 6622 1 478 . 1 1 74 74 ARG HA H 1 4.317 0.05 . 1 . . . . . . . . 6622 1 479 . 1 1 74 74 ARG HB2 H 1 1.763 0.05 . 1 . . . . . . . . 6622 1 480 . 1 1 74 74 ARG HB3 H 1 1.763 0.05 . 1 . . . . . . . . 6622 1 481 . 1 1 74 74 ARG C C 13 174.6938 0.2 . 1 . . . . . . . . 6622 1 482 . 1 1 74 74 ARG CA C 13 56.1468 0.2 . 1 . . . . . . . . 6622 1 483 . 1 1 74 74 ARG CB C 13 30.5158 0.2 . 1 . . . . . . . . 6622 1 484 . 1 1 74 74 ARG N N 15 123.693 0.1 . 1 . . . . . . . . 6622 1 485 . 1 1 75 75 ASN H H 1 8.424 0.05 . 1 . . . . . . . . 6622 1 486 . 1 1 75 75 ASN HA H 1 4.661 0.05 . 1 . . . . . . . . 6622 1 487 . 1 1 75 75 ASN HB2 H 1 2.765 0.05 . 1 . . . . . . . . 6622 1 488 . 1 1 75 75 ASN HB3 H 1 2.765 0.05 . 1 . . . . . . . . 6622 1 489 . 1 1 75 75 ASN C C 13 175.8708 0.2 . 1 . . . . . . . . 6622 1 490 . 1 1 75 75 ASN CA C 13 53.1628 0.2 . 1 . . . . . . . . 6622 1 491 . 1 1 75 75 ASN CB C 13 38.5488 0.2 . 1 . . . . . . . . 6622 1 492 . 1 1 75 75 ASN N N 15 120.726 0.1 . 1 . . . . . . . . 6622 1 493 . 1 1 77 77 SMC H H 1 8.295 0.05 . 1 . . . . . . . . 6622 1 494 . 1 1 77 77 SMC HA H 1 4.406 0.05 . 1 . . . . . . . . 6622 1 495 . 1 1 77 77 SMC HB2 H 1 2.8735 0.05 . 1 . . . . . . . . 6622 1 496 . 1 1 77 77 SMC HB3 H 1 2.8735 0.05 . 1 . . . . . . . . 6622 1 497 . 1 1 77 77 SMC C C 13 177.1198 0.2 . 1 . . . . . . . . 6622 1 498 . 1 1 77 77 SMC CA C 13 55.3048 0.2 . 1 . . . . . . . . 6622 1 499 . 1 1 77 77 SMC CB C 13 37.0958 0.2 . 1 . . . . . . . . 6622 1 500 . 1 1 77 77 SMC N N 15 120.911 0.1 . 1 . . . . . . . . 6622 1 501 . 1 1 78 78 ASN H H 1 8.507 0.05 . 1 . . . . . . . . 6622 1 502 . 1 1 78 78 ASN HA H 1 4.691 0.05 . 1 . . . . . . . . 6622 1 503 . 1 1 78 78 ASN HB2 H 1 2.739 0.05 . 1 . . . . . . . . 6622 1 504 . 1 1 78 78 ASN HB3 H 1 2.739 0.05 . 1 . . . . . . . . 6622 1 505 . 1 1 78 78 ASN C C 13 174.5868 0.2 . 1 . . . . . . . . 6622 1 506 . 1 1 78 78 ASN CA C 13 52.7798 0.2 . 1 . . . . . . . . 6622 1 507 . 1 1 78 78 ASN CB C 13 38.4728 0.2 . 1 . . . . . . . . 6622 1 508 . 1 1 78 78 ASN N N 15 122.289 0.1 . 1 . . . . . . . . 6622 1 509 . 1 1 79 79 ILE H H 1 8.02 0.05 . 1 . . . . . . . . 6622 1 510 . 1 1 79 79 ILE C C 13 174.4088 0.2 . 1 . . . . . . . . 6622 1 511 . 1 1 79 79 ILE CA C 13 58.5948 0.2 . 1 . . . . . . . . 6622 1 512 . 1 1 79 79 ILE CB C 13 38.3958 0.2 . 1 . . . . . . . . 6622 1 513 . 1 1 79 79 ILE N N 15 123.874 0.1 . 1 . . . . . . . . 6622 1 514 . 1 1 80 80 PRO HA H 1 4.414 0.05 . 1 . . . . . . . . 6622 1 515 . 1 1 80 80 PRO HB2 H 1 2.253 0.05 . 1 . . . . . . . . 6622 1 516 . 1 1 80 80 PRO HB3 H 1 2.253 0.05 . 1 . . . . . . . . 6622 1 517 . 1 1 81 81 SMC H H 1 8.499 0.05 . 1 . . . . . . . . 6622 1 518 . 1 1 81 81 SMC HA H 1 4.444 0.05 . 1 . . . . . . . . 6622 1 519 . 1 1 81 81 SMC HB2 H 1 2.911 0.05 . 1 . . . . . . . . 6622 1 520 . 1 1 81 81 SMC HB3 H 1 2.911 0.05 . 1 . . . . . . . . 6622 1 521 . 1 1 81 81 SMC C C 13 176.7628 0.2 . 1 . . . . . . . . 6622 1 522 . 1 1 81 81 SMC CA C 13 56.0698 0.2 . 1 . . . . . . . . 6622 1 523 . 1 1 81 81 SMC CB C 13 36.7898 0.2 . 1 . . . . . . . . 6622 1 524 . 1 1 81 81 SMC N N 15 121.597 0.1 . 1 . . . . . . . . 6622 1 525 . 1 1 82 82 SER H H 1 8.515 0.05 . 1 . . . . . . . . 6622 1 526 . 1 1 82 82 SER HA H 1 4.347 0.05 . 1 . . . . . . . . 6622 1 527 . 1 1 82 82 SER HB2 H 1 3.876 0.05 . 1 . . . . . . . . 6622 1 528 . 1 1 82 82 SER HB3 H 1 3.876 0.05 . 1 . . . . . . . . 6622 1 529 . 1 1 82 82 SER C C 13 175.6568 0.2 . 1 . . . . . . . . 6622 1 530 . 1 1 82 82 SER CA C 13 58.9768 0.2 . 1 . . . . . . . . 6622 1 531 . 1 1 82 82 SER CB C 13 63.4148 0.2 . 1 . . . . . . . . 6622 1 532 . 1 1 82 82 SER N N 15 119.152 0.1 . 1 . . . . . . . . 6622 1 533 . 1 1 83 83 ALA H H 1 8.212 0.05 . 1 . . . . . . . . 6622 1 534 . 1 1 83 83 ALA HA H 1 4.302 0.05 . 1 . . . . . . . . 6622 1 535 . 1 1 83 83 ALA HB1 H 1 1.378 0.05 . 1 . . . . . . . . 6622 1 536 . 1 1 83 83 ALA HB2 H 1 1.378 0.05 . 1 . . . . . . . . 6622 1 537 . 1 1 83 83 ALA HB3 H 1 1.378 0.05 . 1 . . . . . . . . 6622 1 538 . 1 1 83 83 ALA C C 13 174.5508 0.2 . 1 . . . . . . . . 6622 1 539 . 1 1 83 83 ALA CA C 13 52.7798 0.2 . 1 . . . . . . . . 6622 1 540 . 1 1 83 83 ALA CB C 13 18.9628 0.2 . 1 . . . . . . . . 6622 1 541 . 1 1 83 83 ALA N N 15 126.924 0.1 . 1 . . . . . . . . 6622 1 542 . 1 1 84 84 LEU H H 1 7.96 0.05 . 1 . . . . . . . . 6622 1 543 . 1 1 84 84 LEU HA H 1 4.287 0.05 . 1 . . . . . . . . 6622 1 544 . 1 1 84 84 LEU HB2 H 1 1.587 0.05 . 1 . . . . . . . . 6622 1 545 . 1 1 84 84 LEU HB3 H 1 1.587 0.05 . 1 . . . . . . . . 6622 1 546 . 1 1 84 84 LEU C C 13 177.7798 0.2 . 1 . . . . . . . . 6622 1 547 . 1 1 84 84 LEU CA C 13 55.3048 0.2 . 1 . . . . . . . . 6622 1 548 . 1 1 84 84 LEU CB C 13 41.9918 0.2 . 1 . . . . . . . . 6622 1 549 . 1 1 84 84 LEU N N 15 121.347 0.1 . 1 . . . . . . . . 6622 1 550 . 1 1 85 85 LEU H H 1 8.045 0.05 . 1 . . . . . . . . 6622 1 551 . 1 1 85 85 LEU HA H 1 4.362 0.05 . 1 . . . . . . . . 6622 1 552 . 1 1 85 85 LEU HB2 H 1 1.617 0.05 . 1 . . . . . . . . 6622 1 553 . 1 1 85 85 LEU HB3 H 1 1.617 0.05 . 1 . . . . . . . . 6622 1 554 . 1 1 85 85 LEU C C 13 177.5478 0.2 . 1 . . . . . . . . 6622 1 555 . 1 1 85 85 LEU CA C 13 55.2278 0.2 . 1 . . . . . . . . 6622 1 556 . 1 1 85 85 LEU CB C 13 42.0688 0.2 . 1 . . . . . . . . 6622 1 557 . 1 1 85 85 LEU N N 15 123.152 0.1 . 1 . . . . . . . . 6622 1 558 . 1 1 86 86 SER H H 1 8.231 0.05 . 1 . . . . . . . . 6622 1 559 . 1 1 86 86 SER HA H 1 4.407 0.05 . 1 . . . . . . . . 6622 1 560 . 1 1 86 86 SER HB2 H 1 3.876 0.05 . 1 . . . . . . . . 6622 1 561 . 1 1 86 86 SER HB3 H 1 3.876 0.05 . 1 . . . . . . . . 6622 1 562 . 1 1 86 86 SER C C 13 177.6728 0.2 . 1 . . . . . . . . 6622 1 563 . 1 1 86 86 SER CA C 13 58.5948 0.2 . 1 . . . . . . . . 6622 1 564 . 1 1 86 86 SER CB C 13 63.5678 0.2 . 1 . . . . . . . . 6622 1 565 . 1 1 86 86 SER N N 15 117.118 0.1 . 1 . . . . . . . . 6622 1 566 . 1 1 87 87 SER H H 1 8.247 0.05 . 1 . . . . . . . . 6622 1 567 . 1 1 87 87 SER HA H 1 4.451 0.05 . 1 . . . . . . . . 6622 1 568 . 1 1 87 87 SER HB2 H 1 3.876 0.05 . 1 . . . . . . . . 6622 1 569 . 1 1 87 87 SER HB3 H 1 3.876 0.05 . 1 . . . . . . . . 6622 1 570 . 1 1 87 87 SER C C 13 176.2638 0.2 . 1 . . . . . . . . 6622 1 571 . 1 1 87 87 SER CA C 13 58.5948 0.2 . 1 . . . . . . . . 6622 1 572 . 1 1 87 87 SER CB C 13 63.6438 0.2 . 1 . . . . . . . . 6622 1 573 . 1 1 87 87 SER N N 15 118.286 0.1 . 1 . . . . . . . . 6622 1 574 . 1 1 88 88 ASP H H 1 8.406 0.05 . 1 . . . . . . . . 6622 1 575 . 1 1 88 88 ASP C C 13 174.3548 0.2 . 1 . . . . . . . . 6622 1 576 . 1 1 88 88 ASP CA C 13 53.0098 0.2 . 1 . . . . . . . . 6622 1 577 . 1 1 88 88 ASP CB C 13 37.9368 0.2 . 1 . . . . . . . . 6622 1 578 . 1 1 88 88 ASP N N 15 121.982 0.1 . 1 . . . . . . . . 6622 1 579 . 1 1 90 90 THR H H 1 8.174 0.05 . 1 . . . . . . . . 6622 1 580 . 1 1 90 90 THR C C 13 176.5488 0.2 . 1 . . . . . . . . 6622 1 581 . 1 1 90 90 THR CA C 13 61.8848 0.2 . 1 . . . . . . . . 6622 1 582 . 1 1 90 90 THR CB C 13 69.5358 0.2 . 1 . . . . . . . . 6622 1 583 . 1 1 90 90 THR N N 15 119.199 0.1 . 1 . . . . . . . . 6622 1 584 . 1 1 91 91 ALA H H 1 8.262 0.05 . 1 . . . . . . . . 6622 1 585 . 1 1 91 91 ALA HA H 1 4.332 0.05 . 1 . . . . . . . . 6622 1 586 . 1 1 91 91 ALA HB1 H 1 1.393 0.05 . 1 . . . . . . . . 6622 1 587 . 1 1 91 91 ALA HB2 H 1 1.393 0.05 . 1 . . . . . . . . 6622 1 588 . 1 1 91 91 ALA HB3 H 1 1.393 0.05 . 1 . . . . . . . . 6622 1 589 . 1 1 91 91 ALA C C 13 174.2658 0.2 . 1 . . . . . . . . 6622 1 590 . 1 1 91 91 ALA CA C 13 52.5508 0.2 . 1 . . . . . . . . 6622 1 591 . 1 1 91 91 ALA CB C 13 18.9628 0.2 . 1 . . . . . . . . 6622 1 592 . 1 1 91 91 ALA N N 15 127.486 0.1 . 1 . . . . . . . . 6622 1 593 . 1 1 92 92 SER H H 1 8.285 0.05 . 1 . . . . . . . . 6622 1 594 . 1 1 92 92 SER C C 13 177.7618 0.2 . 1 . . . . . . . . 6622 1 595 . 1 1 92 92 SER CA C 13 58.3648 0.2 . 1 . . . . . . . . 6622 1 596 . 1 1 92 92 SER CB C 13 63.7208 0.2 . 1 . . . . . . . . 6622 1 597 . 1 1 92 92 SER N N 15 116.474 0.1 . 1 . . . . . . . . 6622 1 598 . 1 1 94 94 ASN H H 1 8.477 0.05 . 1 . . . . . . . . 6622 1 599 . 1 1 94 94 ASN HA H 1 4.661 0.05 . 1 . . . . . . . . 6622 1 600 . 1 1 94 94 ASN HB2 H 1 2.709 0.05 . 1 . . . . . . . . 6622 1 601 . 1 1 94 94 ASN HB3 H 1 2.709 0.05 . 1 . . . . . . . . 6622 1 602 . 1 1 94 94 ASN C C 13 175.9598 0.2 . 1 . . . . . . . . 6622 1 603 . 1 1 94 94 ASN CA C 13 45.7788 0.2 . 1 . . . . . . . . 6622 1 604 . 1 1 94 94 ASN N N 15 122.757 0.1 . 1 . . . . . . . . 6622 1 605 . 1 1 95 95 SMC H H 1 8.22 0.05 . 1 . . . . . . . . 6622 1 606 . 1 1 95 95 SMC HA H 1 4.459 0.05 . 1 . . . . . . . . 6622 1 607 . 1 1 95 95 SMC HB2 H 1 2.907 0.05 . 1 . . . . . . . . 6622 1 608 . 1 1 95 95 SMC HB3 H 1 2.907 0.05 . 1 . . . . . . . . 6622 1 609 . 1 1 95 95 SMC C C 13 174.0698 0.2 . 1 . . . . . . . . 6622 1 610 . 1 1 95 95 SMC N N 15 121.732 0.1 . 1 . . . . . . . . 6622 1 611 . 1 1 96 96 ALA H H 1 8.382 0.05 . 1 . . . . . . . . 6622 1 612 . 1 1 96 96 ALA HA H 1 4.302 0.05 . 1 . . . . . . . . 6622 1 613 . 1 1 96 96 ALA HB1 H 1 1.385 0.05 . 1 . . . . . . . . 6622 1 614 . 1 1 96 96 ALA HB2 H 1 1.385 0.05 . 1 . . . . . . . . 6622 1 615 . 1 1 96 96 ALA HB3 H 1 1.385 0.05 . 1 . . . . . . . . 6622 1 616 . 1 1 96 96 ALA C C 13 174.8548 0.2 . 1 . . . . . . . . 6622 1 617 . 1 1 96 96 ALA CA C 13 52.5508 0.2 . 1 . . . . . . . . 6622 1 618 . 1 1 96 96 ALA CB C 13 18.8098 0.2 . 1 . . . . . . . . 6622 1 619 . 1 1 96 96 ALA N N 15 127.044 0.1 . 1 . . . . . . . . 6622 1 620 . 1 1 97 97 LYS H H 1 8.122 0.05 . 1 . . . . . . . . 6622 1 621 . 1 1 97 97 LYS HA H 1 4.242 0.05 . 1 . . . . . . . . 6622 1 622 . 1 1 97 97 LYS HB2 H 1 1.774 0.05 . 1 . . . . . . . . 6622 1 623 . 1 1 97 97 LYS HB3 H 1 1.774 0.05 . 1 . . . . . . . . 6622 1 624 . 1 1 97 97 LYS C C 13 176.6378 0.2 . 1 . . . . . . . . 6622 1 625 . 1 1 97 97 LYS CA C 13 56.3758 0.2 . 1 . . . . . . . . 6622 1 626 . 1 1 97 97 LYS CB C 13 32.6578 0.2 . 1 . . . . . . . . 6622 1 627 . 1 1 97 97 LYS N N 15 123.138 0.1 . 1 . . . . . . . . 6622 1 628 . 1 1 98 98 LYS H H 1 8.262 0.05 . 1 . . . . . . . . 6622 1 629 . 1 1 98 98 LYS HA H 1 4.287 0.05 . 1 . . . . . . . . 6622 1 630 . 1 1 98 98 LYS HB2 H 1 1.744 0.05 . 1 . . . . . . . . 6622 1 631 . 1 1 98 98 LYS HB3 H 1 1.744 0.05 . 1 . . . . . . . . 6622 1 632 . 1 1 98 98 LYS C C 13 176.3348 0.2 . 1 . . . . . . . . 6622 1 633 . 1 1 98 98 LYS CA C 13 56.2228 0.2 . 1 . . . . . . . . 6622 1 634 . 1 1 98 98 LYS CB C 13 32.8878 0.2 . 1 . . . . . . . . 6622 1 635 . 1 1 98 98 LYS N N 15 124.306 0.1 . 1 . . . . . . . . 6622 1 636 . 1 1 99 99 ILE H H 1 8.269 0.05 . 1 . . . . . . . . 6622 1 637 . 1 1 99 99 ILE HA H 1 4.152 0.05 . 1 . . . . . . . . 6622 1 638 . 1 1 99 99 ILE HB H 1 1.826 0.05 . 1 . . . . . . . . 6622 1 639 . 1 1 99 99 ILE C C 13 176.2278 0.2 . 1 . . . . . . . . 6622 1 640 . 1 1 99 99 ILE CA C 13 60.8898 0.2 . 1 . . . . . . . . 6622 1 641 . 1 1 99 99 ILE CB C 13 38.3198 0.2 . 1 . . . . . . . . 6622 1 642 . 1 1 99 99 ILE N N 15 124.603 0.1 . 1 . . . . . . . . 6622 1 643 . 1 1 100 100 VAL H H 1 8.34 0.05 . 1 . . . . . . . . 6622 1 644 . 1 1 100 100 VAL HA H 1 4.152 0.05 . 1 . . . . . . . . 6622 1 645 . 1 1 100 100 VAL HB H 1 2.043 0.05 . 1 . . . . . . . . 6622 1 646 . 1 1 100 100 VAL C C 13 176.2458 0.2 . 1 . . . . . . . . 6622 1 647 . 1 1 100 100 VAL CA C 13 62.2668 0.2 . 1 . . . . . . . . 6622 1 648 . 1 1 100 100 VAL CB C 13 32.6578 0.2 . 1 . . . . . . . . 6622 1 649 . 1 1 100 100 VAL N N 15 126.405 0.1 . 1 . . . . . . . . 6622 1 650 . 1 1 101 101 SER H H 1 8.447 0.05 . 1 . . . . . . . . 6622 1 651 . 1 1 101 101 SER HB2 H 1 3.823 0.05 . 1 . . . . . . . . 6622 1 652 . 1 1 101 101 SER HB3 H 1 3.823 0.05 . 1 . . . . . . . . 6622 1 653 . 1 1 101 101 SER C C 13 175.9598 0.2 . 1 . . . . . . . . 6622 1 654 . 1 1 101 101 SER CA C 13 58.0588 0.2 . 1 . . . . . . . . 6622 1 655 . 1 1 101 101 SER CB C 13 63.7968 0.2 . 1 . . . . . . . . 6622 1 656 . 1 1 101 101 SER N N 15 120.906 0.1 . 1 . . . . . . . . 6622 1 657 . 1 1 102 102 ASP H H 1 8.583 0.05 . 1 . . . . . . . . 6622 1 658 . 1 1 102 102 ASP HA H 1 4.706 0.05 . 1 . . . . . . . . 6622 1 659 . 1 1 102 102 ASP HB2 H 1 2.911 0.05 . 1 . . . . . . . . 6622 1 660 . 1 1 102 102 ASP HB3 H 1 2.911 0.05 . 1 . . . . . . . . 6622 1 661 . 1 1 102 102 ASP C C 13 174.3368 0.2 . 1 . . . . . . . . 6622 1 662 . 1 1 102 102 ASP CA C 13 52.7798 0.2 . 1 . . . . . . . . 6622 1 663 . 1 1 102 102 ASP CB C 13 38.0138 0.2 . 1 . . . . . . . . 6622 1 664 . 1 1 102 102 ASP N N 15 122.63 0.1 . 1 . . . . . . . . 6622 1 665 . 1 1 103 103 GLY H H 1 8.393 0.05 . 1 . . . . . . . . 6622 1 666 . 1 1 103 103 GLY HA2 H 1 3.928 0.05 . 1 . . . . . . . . 6622 1 667 . 1 1 103 103 GLY HA3 H 1 3.928 0.05 . 1 . . . . . . . . 6622 1 668 . 1 1 103 103 GLY C C 13 175.6388 0.2 . 1 . . . . . . . . 6622 1 669 . 1 1 103 103 GLY CA C 13 45.2818 0.2 . 1 . . . . . . . . 6622 1 670 . 1 1 103 103 GLY N N 15 110.631 0.1 . 1 . . . . . . . . 6622 1 671 . 1 1 104 104 ASN H H 1 8.359 0.05 . 1 . . . . . . . . 6622 1 672 . 1 1 104 104 ASN HA H 1 4.706 0.05 . 1 . . . . . . . . 6622 1 673 . 1 1 104 104 ASN HB2 H 1 2.814 0.05 . 1 . . . . . . . . 6622 1 674 . 1 1 104 104 ASN HB3 H 1 2.814 0.05 . 1 . . . . . . . . 6622 1 675 . 1 1 104 104 ASN C C 13 174.0518 0.2 . 1 . . . . . . . . 6622 1 676 . 1 1 104 104 ASN CA C 13 53.2388 0.2 . 1 . . . . . . . . 6622 1 677 . 1 1 104 104 ASN CB C 13 38.6258 0.2 . 1 . . . . . . . . 6622 1 678 . 1 1 104 104 ASN N N 15 119.712 0.1 . 1 . . . . . . . . 6622 1 679 . 1 1 105 105 GLY H H 1 8.474 0.05 . 1 . . . . . . . . 6622 1 680 . 1 1 105 105 GLY HA2 H 1 3.928 0.05 . 1 . . . . . . . . 6622 1 681 . 1 1 105 105 GLY HA3 H 1 3.928 0.05 . 1 . . . . . . . . 6622 1 682 . 1 1 105 105 GLY C C 13 175.9958 0.2 . 1 . . . . . . . . 6622 1 683 . 1 1 105 105 GLY CA C 13 45.5118 0.2 . 1 . . . . . . . . 6622 1 684 . 1 1 105 105 GLY N N 15 110.362 0.1 . 1 . . . . . . . . 6622 1 685 . 1 1 106 106 MET H H 1 8.215 0.05 . 1 . . . . . . . . 6622 1 686 . 1 1 106 106 MET HA H 1 4.407 0.05 . 1 . . . . . . . . 6622 1 687 . 1 1 106 106 MET HB2 H 1 2.021 0.05 . 1 . . . . . . . . 6622 1 688 . 1 1 106 106 MET HB3 H 1 2.021 0.05 . 1 . . . . . . . . 6622 1 689 . 1 1 106 106 MET C C 13 174.5868 0.2 . 1 . . . . . . . . 6622 1 690 . 1 1 106 106 MET CA C 13 55.9168 0.2 . 1 . . . . . . . . 6622 1 691 . 1 1 106 106 MET CB C 13 32.1988 0.2 . 1 . . . . . . . . 6622 1 692 . 1 1 106 106 MET N N 15 121 0.1 . 1 . . . . . . . . 6622 1 693 . 1 1 107 107 ASN H H 1 8.407 0.05 . 1 . . . . . . . . 6622 1 694 . 1 1 107 107 ASN HA H 1 4.586 0.05 . 1 . . . . . . . . 6622 1 695 . 1 1 107 107 ASN HB2 H 1 2.709 0.05 . 1 . . . . . . . . 6622 1 696 . 1 1 107 107 ASN HB3 H 1 2.709 0.05 . 1 . . . . . . . . 6622 1 697 . 1 1 107 107 ASN C C 13 176.3888 0.2 . 1 . . . . . . . . 6622 1 698 . 1 1 107 107 ASN CA C 13 53.7748 0.2 . 1 . . . . . . . . 6622 1 699 . 1 1 107 107 ASN CB C 13 38.3958 0.2 . 1 . . . . . . . . 6622 1 700 . 1 1 107 107 ASN N N 15 120.44 0.1 . 1 . . . . . . . . 6622 1 701 . 1 1 108 108 ALA H H 1 8.218 0.05 . 1 . . . . . . . . 6622 1 702 . 1 1 108 108 ALA HA H 1 4.197 0.05 . 1 . . . . . . . . 6622 1 703 . 1 1 108 108 ALA HB1 H 1 1.31 0.05 . 1 . . . . . . . . 6622 1 704 . 1 1 108 108 ALA HB2 H 1 1.31 0.05 . 1 . . . . . . . . 6622 1 705 . 1 1 108 108 ALA HB3 H 1 1.31 0.05 . 1 . . . . . . . . 6622 1 706 . 1 1 108 108 ALA C C 13 175.5498 0.2 . 1 . . . . . . . . 6622 1 707 . 1 1 108 108 ALA CA C 13 53.3918 0.2 . 1 . . . . . . . . 6622 1 708 . 1 1 108 108 ALA CB C 13 18.6568 0.2 . 1 . . . . . . . . 6622 1 709 . 1 1 108 108 ALA N N 15 124.94 0.1 . 1 . . . . . . . . 6622 1 710 . 1 1 109 109 TRP H H 1 8.049 0.05 . 1 . . . . . . . . 6622 1 711 . 1 1 109 109 TRP HA H 1 4.504 0.05 . 1 . . . . . . . . 6622 1 712 . 1 1 109 109 TRP HB2 H 1 3.292 0.05 . 1 . . . . . . . . 6622 1 713 . 1 1 109 109 TRP HB3 H 1 3.292 0.05 . 1 . . . . . . . . 6622 1 714 . 1 1 109 109 TRP C C 13 178.0118 0.2 . 1 . . . . . . . . 6622 1 715 . 1 1 109 109 TRP CA C 13 58.4418 0.2 . 1 . . . . . . . . 6622 1 716 . 1 1 109 109 TRP CB C 13 28.9858 0.2 . 1 . . . . . . . . 6622 1 717 . 1 1 109 109 TRP N N 15 120.908 0.1 . 1 . . . . . . . . 6622 1 718 . 1 1 110 110 VAL H H 1 7.793 0.05 . 1 . . . . . . . . 6622 1 719 . 1 1 110 110 VAL HA H 1 3.711 0.05 . 1 . . . . . . . . 6622 1 720 . 1 1 110 110 VAL HB H 1 1.879 0.05 . 1 . . . . . . . . 6622 1 721 . 1 1 110 110 VAL C C 13 176.7988 0.2 . 1 . . . . . . . . 6622 1 722 . 1 1 110 110 VAL CA C 13 63.5678 0.2 . 1 . . . . . . . . 6622 1 723 . 1 1 110 110 VAL CB C 13 32.3518 0.2 . 1 . . . . . . . . 6622 1 724 . 1 1 110 110 VAL N N 15 122.188 0.1 . 1 . . . . . . . . 6622 1 725 . 1 1 111 111 ALA H H 1 8.015 0.05 . 1 . . . . . . . . 6622 1 726 . 1 1 111 111 ALA HA H 1 4.063 0.05 . 1 . . . . . . . . 6622 1 727 . 1 1 111 111 ALA HB1 H 1 1.348 0.05 . 1 . . . . . . . . 6622 1 728 . 1 1 111 111 ALA HB2 H 1 1.348 0.05 . 1 . . . . . . . . 6622 1 729 . 1 1 111 111 ALA HB3 H 1 1.348 0.05 . 1 . . . . . . . . 6622 1 730 . 1 1 111 111 ALA C C 13 176.4058 0.2 . 1 . . . . . . . . 6622 1 731 . 1 1 111 111 ALA CA C 13 53.5448 0.2 . 1 . . . . . . . . 6622 1 732 . 1 1 111 111 ALA CB C 13 18.5038 0.2 . 1 . . . . . . . . 6622 1 733 . 1 1 111 111 ALA N N 15 125.597 0.1 . 1 . . . . . . . . 6622 1 734 . 1 1 112 112 TRP H H 1 7.899 0.05 . 1 . . . . . . . . 6622 1 735 . 1 1 112 112 TRP HA H 1 4.414 0.05 . 1 . . . . . . . . 6622 1 736 . 1 1 112 112 TRP HB2 H 1 3.292 0.05 . 1 . . . . . . . . 6622 1 737 . 1 1 112 112 TRP HB3 H 1 3.292 0.05 . 1 . . . . . . . . 6622 1 738 . 1 1 112 112 TRP C C 13 178.6358 0.2 . 1 . . . . . . . . 6622 1 739 . 1 1 112 112 TRP CA C 13 58.5178 0.2 . 1 . . . . . . . . 6622 1 740 . 1 1 112 112 TRP CB C 13 28.9088 0.2 . 1 . . . . . . . . 6622 1 741 . 1 1 112 112 TRP N N 15 120.354 0.1 . 1 . . . . . . . . 6622 1 742 . 1 1 113 113 ARG H H 1 7.984 0.05 . 1 . . . . . . . . 6622 1 743 . 1 1 113 113 ARG HA H 1 3.905 0.05 . 1 . . . . . . . . 6622 1 744 . 1 1 113 113 ARG HB2 H 1 1.5575 0.05 . 1 . . . . . . . . 6622 1 745 . 1 1 113 113 ARG HB3 H 1 1.5575 0.05 . 1 . . . . . . . . 6622 1 746 . 1 1 113 113 ARG C C 13 177.1558 0.2 . 1 . . . . . . . . 6622 1 747 . 1 1 113 113 ARG CA C 13 57.2178 0.2 . 1 . . . . . . . . 6622 1 748 . 1 1 113 113 ARG CB C 13 29.8268 0.2 . 1 . . . . . . . . 6622 1 749 . 1 1 113 113 ARG N N 15 121.937 0.1 . 1 . . . . . . . . 6622 1 750 . 1 1 114 114 ASN H H 1 8.063 0.05 . 1 . . . . . . . . 6622 1 751 . 1 1 114 114 ASN HA H 1 4.571 0.05 . 1 . . . . . . . . 6622 1 752 . 1 1 114 114 ASN HB2 H 1 2.7575 0.05 . 1 . . . . . . . . 6622 1 753 . 1 1 114 114 ASN HB3 H 1 2.7575 0.05 . 1 . . . . . . . . 6622 1 754 . 1 1 114 114 ASN C C 13 176.5668 0.2 . 1 . . . . . . . . 6622 1 755 . 1 1 114 114 ASN CA C 13 53.4688 0.2 . 1 . . . . . . . . 6622 1 756 . 1 1 114 114 ASN CB C 13 38.3958 0.2 . 1 . . . . . . . . 6622 1 757 . 1 1 114 114 ASN N N 15 118.93 0.1 . 1 . . . . . . . . 6622 1 758 . 1 1 115 115 ARG H H 1 7.899 0.05 . 1 . . . . . . . . 6622 1 759 . 1 1 115 115 ARG HA H 1 4.227 0.05 . 1 . . . . . . . . 6622 1 760 . 1 1 115 115 ARG HB2 H 1 1.767 0.05 . 1 . . . . . . . . 6622 1 761 . 1 1 115 115 ARG HB3 H 1 1.767 0.05 . 1 . . . . . . . . 6622 1 762 . 1 1 115 115 ARG C C 13 175.4608 0.2 . 1 . . . . . . . . 6622 1 763 . 1 1 115 115 ARG CA C 13 56.7588 0.2 . 1 . . . . . . . . 6622 1 764 . 1 1 115 115 ARG CB C 13 30.2098 0.2 . 1 . . . . . . . . 6622 1 765 . 1 1 115 115 ARG N N 15 121.682 0.1 . 1 . . . . . . . . 6622 1 766 . 1 1 116 116 SMC H H 1 8.203 0.05 . 1 . . . . . . . . 6622 1 767 . 1 1 116 116 SMC HA H 1 4.429 0.05 . 1 . . . . . . . . 6622 1 768 . 1 1 116 116 SMC HB2 H 1 2.802 0.05 . 1 . . . . . . . . 6622 1 769 . 1 1 116 116 SMC HB3 H 1 2.802 0.05 . 1 . . . . . . . . 6622 1 770 . 1 1 116 116 SMC C C 13 176.3528 0.2 . 1 . . . . . . . . 6622 1 771 . 1 1 116 116 SMC CA C 13 55.6868 0.2 . 1 . . . . . . . . 6622 1 772 . 1 1 116 116 SMC CB C 13 36.7898 0.2 . 1 . . . . . . . . 6622 1 773 . 1 1 116 116 SMC N N 15 121.249 0.1 . 1 . . . . . . . . 6622 1 774 . 1 1 117 117 LYS H H 1 8.374 0.05 . 1 . . . . . . . . 6622 1 775 . 1 1 117 117 LYS HA H 1 4.257 0.05 . 1 . . . . . . . . 6622 1 776 . 1 1 117 117 LYS HB2 H 1 1.7815 0.05 . 1 . . . . . . . . 6622 1 777 . 1 1 117 117 LYS HB3 H 1 1.7815 0.05 . 1 . . . . . . . . 6622 1 778 . 1 1 117 117 LYS C C 13 175.1398 0.2 . 1 . . . . . . . . 6622 1 779 . 1 1 117 117 LYS CA C 13 56.2228 0.2 . 1 . . . . . . . . 6622 1 780 . 1 1 117 117 LYS CB C 13 32.5048 0.2 . 1 . . . . . . . . 6622 1 781 . 1 1 117 117 LYS N N 15 124.394 0.1 . 1 . . . . . . . . 6622 1 782 . 1 1 118 118 GLY H H 1 8.36 0.05 . 1 . . . . . . . . 6622 1 783 . 1 1 118 118 GLY HA2 H 1 3.98 0.05 . 1 . . . . . . . . 6622 1 784 . 1 1 118 118 GLY HA3 H 1 3.98 0.05 . 1 . . . . . . . . 6622 1 785 . 1 1 118 118 GLY C C 13 176.8698 0.2 . 1 . . . . . . . . 6622 1 786 . 1 1 118 118 GLY CA C 13 45.1288 0.2 . 1 . . . . . . . . 6622 1 787 . 1 1 118 118 GLY N N 15 110.957 0.1 . 1 . . . . . . . . 6622 1 788 . 1 1 119 119 THR H H 1 8.069 0.05 . 1 . . . . . . . . 6622 1 789 . 1 1 119 119 THR HA H 1 4.347 0.05 . 1 . . . . . . . . 6622 1 790 . 1 1 119 119 THR HB H 1 4.227 0.05 . 1 . . . . . . . . 6622 1 791 . 1 1 119 119 THR C C 13 174.1768 0.2 . 1 . . . . . . . . 6622 1 792 . 1 1 119 119 THR CA C 13 61.9608 0.2 . 1 . . . . . . . . 6622 1 793 . 1 1 119 119 THR CB C 13 69.6888 0.2 . 1 . . . . . . . . 6622 1 794 . 1 1 119 119 THR N N 15 114.419 0.1 . 1 . . . . . . . . 6622 1 795 . 1 1 120 120 ASP H H 1 8.549 0.05 . 1 . . . . . . . . 6622 1 796 . 1 1 120 120 ASP HA H 1 4.728 0.05 . 1 . . . . . . . . 6622 1 797 . 1 1 120 120 ASP HB2 H 1 2.933 0.05 . 1 . . . . . . . . 6622 1 798 . 1 1 120 120 ASP HB3 H 1 2.933 0.05 . 1 . . . . . . . . 6622 1 799 . 1 1 120 120 ASP C C 13 174.3548 0.2 . 1 . . . . . . . . 6622 1 800 . 1 1 120 120 ASP CA C 13 52.7038 0.2 . 1 . . . . . . . . 6622 1 801 . 1 1 120 120 ASP CB C 13 37.7838 0.2 . 1 . . . . . . . . 6622 1 802 . 1 1 120 120 ASP N N 15 122.659 0.1 . 1 . . . . . . . . 6622 1 803 . 1 1 121 121 VAL H H 1 8.098 0.05 . 1 . . . . . . . . 6622 1 804 . 1 1 121 121 VAL HA H 1 3.95 0.05 . 1 . . . . . . . . 6622 1 805 . 1 1 121 121 VAL HB H 1 2.013 0.05 . 1 . . . . . . . . 6622 1 806 . 1 1 121 121 VAL C C 13 175.1218 0.2 . 1 . . . . . . . . 6622 1 807 . 1 1 121 121 VAL CA C 13 62.8788 0.2 . 1 . . . . . . . . 6622 1 808 . 1 1 121 121 VAL CB C 13 32.1988 0.2 . 1 . . . . . . . . 6622 1 809 . 1 1 121 121 VAL N N 15 122.073 0.1 . 1 . . . . . . . . 6622 1 810 . 1 1 122 122 GLN H H 1 8.365 0.05 . 1 . . . . . . . . 6622 1 811 . 1 1 122 122 GLN HA H 1 4.16 0.05 . 1 . . . . . . . . 6622 1 812 . 1 1 122 122 GLN HB2 H 1 1.879 0.05 . 1 . . . . . . . . 6622 1 813 . 1 1 122 122 GLN HB3 H 1 1.879 0.05 . 1 . . . . . . . . 6622 1 814 . 1 1 122 122 GLN C C 13 176.2638 0.2 . 1 . . . . . . . . 6622 1 815 . 1 1 122 122 GLN CA C 13 56.2998 0.2 . 1 . . . . . . . . 6622 1 816 . 1 1 122 122 GLN CB C 13 28.6798 0.2 . 1 . . . . . . . . 6622 1 817 . 1 1 122 122 GLN N N 15 124.294 0.1 . 1 . . . . . . . . 6622 1 818 . 1 1 123 123 ALA H H 1 8.144 0.05 . 1 . . . . . . . . 6622 1 819 . 1 1 123 123 ALA HA H 1 4.205 0.05 . 1 . . . . . . . . 6622 1 820 . 1 1 123 123 ALA HB1 H 1 1.318 0.05 . 1 . . . . . . . . 6622 1 821 . 1 1 123 123 ALA HB2 H 1 1.318 0.05 . 1 . . . . . . . . 6622 1 822 . 1 1 123 123 ALA HB3 H 1 1.318 0.05 . 1 . . . . . . . . 6622 1 823 . 1 1 123 123 ALA C C 13 175.9068 0.2 . 1 . . . . . . . . 6622 1 824 . 1 1 123 123 ALA CA C 13 52.8568 0.2 . 1 . . . . . . . . 6622 1 825 . 1 1 123 123 ALA CB C 13 18.8868 0.2 . 1 . . . . . . . . 6622 1 826 . 1 1 123 123 ALA N N 15 125.331 0.1 . 1 . . . . . . . . 6622 1 827 . 1 1 124 124 TRP H H 1 7.984 0.05 . 1 . . . . . . . . 6622 1 828 . 1 1 124 124 TRP HA H 1 4.608 0.05 . 1 . . . . . . . . 6622 1 829 . 1 1 124 124 TRP HB2 H 1 3.217 0.05 . 1 . . . . . . . . 6622 1 830 . 1 1 124 124 TRP HB3 H 1 3.217 0.05 . 1 . . . . . . . . 6622 1 831 . 1 1 124 124 TRP C C 13 177.5118 0.2 . 1 . . . . . . . . 6622 1 832 . 1 1 124 124 TRP CA C 13 57.4468 0.2 . 1 . . . . . . . . 6622 1 833 . 1 1 124 124 TRP CB C 13 29.1388 0.2 . 1 . . . . . . . . 6622 1 834 . 1 1 124 124 TRP N N 15 120.864 0.1 . 1 . . . . . . . . 6622 1 835 . 1 1 125 125 ILE H H 1 7.899 0.05 . 1 . . . . . . . . 6622 1 836 . 1 1 125 125 ILE HA H 1 3.988 0.05 . 1 . . . . . . . . 6622 1 837 . 1 1 125 125 ILE HB H 1 1.722 0.05 . 1 . . . . . . . . 6622 1 838 . 1 1 125 125 ILE C C 13 176.3528 0.2 . 1 . . . . . . . . 6622 1 839 . 1 1 125 125 ILE CA C 13 61.4258 0.2 . 1 . . . . . . . . 6622 1 840 . 1 1 125 125 ILE CB C 13 38.6258 0.2 . 1 . . . . . . . . 6622 1 841 . 1 1 125 125 ILE N N 15 123.791 0.1 . 1 . . . . . . . . 6622 1 842 . 1 1 126 126 ARG H H 1 8.173 0.05 . 1 . . . . . . . . 6622 1 843 . 1 1 126 126 ARG HA H 1 4.107 0.05 . 1 . . . . . . . . 6622 1 844 . 1 1 126 126 ARG HB2 H 1 1.767 0.05 . 1 . . . . . . . . 6622 1 845 . 1 1 126 126 ARG HB3 H 1 1.767 0.05 . 1 . . . . . . . . 6622 1 846 . 1 1 126 126 ARG C C 13 175.9428 0.2 . 1 . . . . . . . . 6622 1 847 . 1 1 126 126 ARG CA C 13 56.6058 0.2 . 1 . . . . . . . . 6622 1 848 . 1 1 126 126 ARG CB C 13 30.1328 0.2 . 1 . . . . . . . . 6622 1 849 . 1 1 126 126 ARG N N 15 125.17 0.1 . 1 . . . . . . . . 6622 1 850 . 1 1 127 127 GLY H H 1 8.302 0.05 . 1 . . . . . . . . 6622 1 851 . 1 1 127 127 GLY HA2 H 1 3.928 0.05 . 1 . . . . . . . . 6622 1 852 . 1 1 127 127 GLY HA3 H 1 3.928 0.05 . 1 . . . . . . . . 6622 1 853 . 1 1 127 127 GLY C C 13 176.7268 0.2 . 1 . . . . . . . . 6622 1 854 . 1 1 127 127 GLY CA C 13 45.0528 0.2 . 1 . . . . . . . . 6622 1 855 . 1 1 127 127 GLY N N 15 110.634 0.1 . 1 . . . . . . . . 6622 1 856 . 1 1 128 128 SMC H H 1 8.129 0.05 . 1 . . . . . . . . 6622 1 857 . 1 1 128 128 SMC HA H 1 4.474 0.05 . 1 . . . . . . . . 6622 1 858 . 1 1 128 128 SMC HB2 H 1 2.814 0.05 . 1 . . . . . . . . 6622 1 859 . 1 1 128 128 SMC HB3 H 1 2.814 0.05 . 1 . . . . . . . . 6622 1 860 . 1 1 128 128 SMC C C 13 173.8558 0.2 . 1 . . . . . . . . 6622 1 861 . 1 1 128 128 SMC CA C 13 55.3808 0.2 . 1 . . . . . . . . 6622 1 862 . 1 1 128 128 SMC CB C 13 37.2488 0.2 . 1 . . . . . . . . 6622 1 863 . 1 1 128 128 SMC N N 15 120.957 0.1 . 1 . . . . . . . . 6622 1 864 . 1 1 129 129 ARG H H 1 8.507 0.05 . 1 . . . . . . . . 6622 1 865 . 1 1 129 129 ARG HA H 1 4.279 0.05 . 1 . . . . . . . . 6622 1 866 . 1 1 129 129 ARG C C 13 174.7118 0.2 . 1 . . . . . . . . 6622 1 867 . 1 1 129 129 ARG CA C 13 55.7638 0.2 . 1 . . . . . . . . 6622 1 868 . 1 1 129 129 ARG CB C 13 30.4388 0.2 . 1 . . . . . . . . 6622 1 869 . 1 1 129 129 ARG N N 15 124.985 0.1 . 1 . . . . . . . . 6622 1 870 . 1 1 130 130 LEU H H 1 8.337 0.05 . 1 . . . . . . . . 6622 1 871 . 1 1 130 130 LEU C C 13 175.7818 0.2 . 1 . . . . . . . . 6622 1 872 . 1 1 130 130 LEU CA C 13 54.2338 0.2 . 1 . . . . . . . . 6622 1 873 . 1 1 130 130 LEU CB C 13 41.7628 0.2 . 1 . . . . . . . . 6622 1 874 . 1 1 130 130 LEU N N 15 125.97 0.1 . 1 . . . . . . . . 6622 1 stop_ save_