data_19011 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19011 _Entry.Title ; 1H, 15N and 13C backbone chemical shift assignment of the titin A60 domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-02-06 _Entry.Accession_date 2013-02-06 _Entry.Last_release_date 2014-02-13 _Entry.Original_release_date 2014-02-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Ca, C', Cb, amide N and H chemical shift assignment of a fibronectin type III domain (A60) from the titin A59-A69 super-repeat unit.' _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 Andras Czajlik . . . 19011 2 Gary Thompson . . . 19011 3 'Ghulam N' Khan . . . 19011 4 Arnout Kalverda . . . 19011 5 'Steve W' Homans . . . 19011 6 John Trinick . . . 19011 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19011 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Fac. Inform. Tech.' . 19011 2 . 'NMR Facility Leeds' . 19011 3 . 'Trinick group' . 19011 4 . 'Redford group' . 19011 5 . 'Newcastle University' . 19011 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19011 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 331 19011 '15N chemical shifts' 111 19011 '1H chemical shifts' 111 19011 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 . . 2014-02-13 2013-02-06 original author . 19011 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17410 '1H, 15N and 13C backbone chemical shift assignment of the titin A67-A68 domain tandem' 19011 BMRB 19010 '1H, 15N and 13C backbone chemical shift assignment of the titin A59-A60 domain tandem' 19011 PDB 1BPV 'TITIN MODULE A71 FROM HUMAN CARDIAC MUSCLE, NMR, 50 STRUCTURES' 19011 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19011 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24469996 _Citation.Full_citation . _Citation.Title '(1)H, (15)N and (13)C backbone chemical shift assignment of titin domains A59-A60 and A60 alone.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2014 _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 Andras Czajlik . . . 19011 1 2 Gary Thompson . S. . 19011 1 3 Ghulam Khan . N. . 19011 1 4 Arnout Kalverda . P. . 19011 1 5 Steve Homans . W. . 19011 1 6 John Trinick . . . 19011 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'fibronectin type III domain' 19011 1 'large super-repeat' 19011 1 'muscle protein' 19011 1 'titin A-band' 19011 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19011 _Assembly.ID 1 _Assembly.Name C1CT _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 14951.7543 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 C1CT 1 $C1CT A . yes native no no . . 'titin A60 from the titin A59-A69 super-repeat' 19011 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_C1CT _Entity.Sf_category entity _Entity.Sf_framecode C1CT _Entity.Entry_ID 19011 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name C1CT _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGHHHHHHSSGHENLYFQGT LDPIDIDPPGKPEVINITRN SVTLIWTEPKYDGGHKLTGY IVEKRDLPSKSWMKANHVNV PECAFTVTDLVEGGKYEFRI RAKNTAGAISAPSESTETII CKDEYEAPTIVLAE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 134 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Titin A60' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14951.7543 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'titin A60 from the titin A59-A69 super-repeat' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'muscle protein' 19011 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 -24 MET . 19011 1 2 -23 GLY . 19011 1 3 -22 HIS . 19011 1 4 -21 HIS . 19011 1 5 -20 HIS . 19011 1 6 -19 HIS . 19011 1 7 -18 HIS . 19011 1 8 -17 HIS . 19011 1 9 -16 SER . 19011 1 10 -15 SER . 19011 1 11 -14 GLY . 19011 1 12 -13 HIS . 19011 1 13 -12 GLU . 19011 1 14 -11 ASN . 19011 1 15 -10 LEU . 19011 1 16 -9 TYR . 19011 1 17 -8 PHE . 19011 1 18 -7 GLN . 19011 1 19 -6 GLY . 19011 1 20 -5 THR . 19011 1 21 -4 LEU . 19011 1 22 -3 ASP . 19011 1 23 -2 PRO . 19011 1 24 -1 ILE . 19011 1 25 0 ASP . 19011 1 26 97 ILE . 19011 1 27 98 ASP . 19011 1 28 99 PRO . 19011 1 29 100 PRO . 19011 1 30 101 GLY . 19011 1 31 102 LYS . 19011 1 32 103 PRO . 19011 1 33 104 GLU . 19011 1 34 105 VAL . 19011 1 35 106 ILE . 19011 1 36 107 ASN . 19011 1 37 108 ILE . 19011 1 38 109 THR . 19011 1 39 110 ARG . 19011 1 40 111 ASN . 19011 1 41 112 SER . 19011 1 42 113 VAL . 19011 1 43 114 THR . 19011 1 44 115 LEU . 19011 1 45 116 ILE . 19011 1 46 117 TRP . 19011 1 47 118 THR . 19011 1 48 119 GLU . 19011 1 49 120 PRO . 19011 1 50 121 LYS . 19011 1 51 122 TYR . 19011 1 52 123 ASP . 19011 1 53 124 GLY . 19011 1 54 125 GLY . 19011 1 55 126 HIS . 19011 1 56 127 LYS . 19011 1 57 128 LEU . 19011 1 58 129 THR . 19011 1 59 130 GLY . 19011 1 60 131 TYR . 19011 1 61 132 ILE . 19011 1 62 133 VAL . 19011 1 63 134 GLU . 19011 1 64 135 LYS . 19011 1 65 136 ARG . 19011 1 66 137 ASP . 19011 1 67 138 LEU . 19011 1 68 139 PRO . 19011 1 69 140 SER . 19011 1 70 141 LYS . 19011 1 71 142 SER . 19011 1 72 143 TRP . 19011 1 73 144 MET . 19011 1 74 145 LYS . 19011 1 75 146 ALA . 19011 1 76 147 ASN . 19011 1 77 148 HIS . 19011 1 78 149 VAL . 19011 1 79 150 ASN . 19011 1 80 151 VAL . 19011 1 81 152 PRO . 19011 1 82 153 GLU . 19011 1 83 154 CYS . 19011 1 84 155 ALA . 19011 1 85 156 PHE . 19011 1 86 157 THR . 19011 1 87 158 VAL . 19011 1 88 159 THR . 19011 1 89 160 ASP . 19011 1 90 161 LEU . 19011 1 91 162 VAL . 19011 1 92 163 GLU . 19011 1 93 164 GLY . 19011 1 94 165 GLY . 19011 1 95 166 LYS . 19011 1 96 167 TYR . 19011 1 97 168 GLU . 19011 1 98 169 PHE . 19011 1 99 170 ARG . 19011 1 100 171 ILE . 19011 1 101 172 ARG . 19011 1 102 173 ALA . 19011 1 103 174 LYS . 19011 1 104 175 ASN . 19011 1 105 176 THR . 19011 1 106 177 ALA . 19011 1 107 178 GLY . 19011 1 108 179 ALA . 19011 1 109 180 ILE . 19011 1 110 181 SER . 19011 1 111 182 ALA . 19011 1 112 183 PRO . 19011 1 113 184 SER . 19011 1 114 185 GLU . 19011 1 115 186 SER . 19011 1 116 187 THR . 19011 1 117 188 GLU . 19011 1 118 189 THR . 19011 1 119 190 ILE . 19011 1 120 191 ILE . 19011 1 121 192 CYS . 19011 1 122 193 LYS . 19011 1 123 194 ASP . 19011 1 124 195 GLU . 19011 1 125 196 TYR . 19011 1 126 197 GLU . 19011 1 127 198 ALA . 19011 1 128 199 PRO . 19011 1 129 200 THR . 19011 1 130 201 ILE . 19011 1 131 202 VAL . 19011 1 132 203 LEU . 19011 1 133 204 ALA . 19011 1 134 205 GLU . 19011 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 19011 1 . GLY 2 2 19011 1 . HIS 3 3 19011 1 . HIS 4 4 19011 1 . HIS 5 5 19011 1 . HIS 6 6 19011 1 . HIS 7 7 19011 1 . HIS 8 8 19011 1 . SER 9 9 19011 1 . SER 10 10 19011 1 . GLY 11 11 19011 1 . HIS 12 12 19011 1 . GLU 13 13 19011 1 . ASN 14 14 19011 1 . LEU 15 15 19011 1 . TYR 16 16 19011 1 . PHE 17 17 19011 1 . GLN 18 18 19011 1 . GLY 19 19 19011 1 . THR 20 20 19011 1 . LEU 21 21 19011 1 . ASP 22 22 19011 1 . PRO 23 23 19011 1 . ILE 24 24 19011 1 . ASP 25 25 19011 1 . ILE 26 26 19011 1 . ASP 27 27 19011 1 . PRO 28 28 19011 1 . PRO 29 29 19011 1 . GLY 30 30 19011 1 . LYS 31 31 19011 1 . PRO 32 32 19011 1 . GLU 33 33 19011 1 . VAL 34 34 19011 1 . ILE 35 35 19011 1 . ASN 36 36 19011 1 . ILE 37 37 19011 1 . THR 38 38 19011 1 . ARG 39 39 19011 1 . ASN 40 40 19011 1 . SER 41 41 19011 1 . VAL 42 42 19011 1 . THR 43 43 19011 1 . LEU 44 44 19011 1 . ILE 45 45 19011 1 . TRP 46 46 19011 1 . THR 47 47 19011 1 . GLU 48 48 19011 1 . PRO 49 49 19011 1 . LYS 50 50 19011 1 . TYR 51 51 19011 1 . ASP 52 52 19011 1 . GLY 53 53 19011 1 . GLY 54 54 19011 1 . HIS 55 55 19011 1 . LYS 56 56 19011 1 . LEU 57 57 19011 1 . THR 58 58 19011 1 . GLY 59 59 19011 1 . TYR 60 60 19011 1 . ILE 61 61 19011 1 . VAL 62 62 19011 1 . GLU 63 63 19011 1 . LYS 64 64 19011 1 . ARG 65 65 19011 1 . ASP 66 66 19011 1 . LEU 67 67 19011 1 . PRO 68 68 19011 1 . SER 69 69 19011 1 . LYS 70 70 19011 1 . SER 71 71 19011 1 . TRP 72 72 19011 1 . MET 73 73 19011 1 . LYS 74 74 19011 1 . ALA 75 75 19011 1 . ASN 76 76 19011 1 . HIS 77 77 19011 1 . VAL 78 78 19011 1 . ASN 79 79 19011 1 . VAL 80 80 19011 1 . PRO 81 81 19011 1 . GLU 82 82 19011 1 . CYS 83 83 19011 1 . ALA 84 84 19011 1 . PHE 85 85 19011 1 . THR 86 86 19011 1 . VAL 87 87 19011 1 . THR 88 88 19011 1 . ASP 89 89 19011 1 . LEU 90 90 19011 1 . VAL 91 91 19011 1 . GLU 92 92 19011 1 . GLY 93 93 19011 1 . GLY 94 94 19011 1 . LYS 95 95 19011 1 . TYR 96 96 19011 1 . GLU 97 97 19011 1 . PHE 98 98 19011 1 . ARG 99 99 19011 1 . ILE 100 100 19011 1 . ARG 101 101 19011 1 . ALA 102 102 19011 1 . LYS 103 103 19011 1 . ASN 104 104 19011 1 . THR 105 105 19011 1 . ALA 106 106 19011 1 . GLY 107 107 19011 1 . ALA 108 108 19011 1 . ILE 109 109 19011 1 . SER 110 110 19011 1 . ALA 111 111 19011 1 . PRO 112 112 19011 1 . SER 113 113 19011 1 . GLU 114 114 19011 1 . SER 115 115 19011 1 . THR 116 116 19011 1 . GLU 117 117 19011 1 . THR 118 118 19011 1 . ILE 119 119 19011 1 . ILE 120 120 19011 1 . CYS 121 121 19011 1 . LYS 122 122 19011 1 . ASP 123 123 19011 1 . GLU 124 124 19011 1 . TYR 125 125 19011 1 . GLU 126 126 19011 1 . ALA 127 127 19011 1 . PRO 128 128 19011 1 . THR 129 129 19011 1 . ILE 130 130 19011 1 . VAL 131 131 19011 1 . LEU 132 132 19011 1 . ALA 133 133 19011 1 . GLU 134 134 19011 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 19011 _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 $C1CT . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . heart muscle . . . . . . . . . . . . . 'A60 from the titin A59-A69 super-repeat' . . 19011 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 19011 _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 $C1CT . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli 'Escherichia coli BL21(DE3)' . . . . . . . . . . . . . . . 'pET 19b' . . . . . . 19011 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Titin_A60 _Sample.Sf_category sample _Sample.Sf_framecode Titin_A60 _Sample.Entry_ID 19011 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 C1CT '[U-100% 13C; U-100% 15N]' . . 1 $C1CT . . 1.0 . . mM 0.0001 . . . 19011 1 2 NaCl 'natural abundance' . . . . . . 500.0 . . mM 0.005 . . . 19011 1 3 MES 'natural abundance' . . . . . . 50.0 . . mM 0.001 . . . 19011 1 4 DTT 'natural abundance' . . . . . . 10.0 . . mM 0.0001 . . . 19011 1 5 'sodium azide' 'natural abundance' . . . . . . 1.0 . . mM 0.0001 . . . 19011 1 6 'complete protease inhibitor' 'natural abundance' . . . . . . 1.0 . . mM 0.0001 . . . 19011 1 7 DSS 'natural abundance' . . . . . . 10.0 . . mM 1e-06 . . . 19011 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_1 _Sample_condition_list.Entry_ID 19011 _Sample_condition_list.ID 1 _Sample_condition_list.Details '0.5M NaCl, 50mM MES, 10 mM DTT and 1 mM azide, pH 6.5' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.500 . pH 19011 1 pressure 1.000 . atm 19011 1 temperature 293.000 . K 19011 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CCPNMR_Analysis _Software.Entry_ID 19011 _Software.ID 1 _Software.Name ANALYSIS _Software.Version 1.0 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 19011 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignment' 19011 1 stop_ save_ save_CcpNmr_Analysis_2 _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis_2 _Software.Entry_ID 19011 _Software.ID 2 _Software.Name ANALYSIS _Software.Version 2.1 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 19011 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignment' 19011 2 stop_ save_ save_CcpNmr_Entry_completion_Interface _Software.Sf_category software _Software.Sf_framecode CcpNmr_Entry_completion_Interface _Software.Entry_ID 19011 _Software.ID 3 _Software.Name CcpNmr_Entry_completion_Interface _Software.Version 2.1 _Software.Details 'The PDBe & CCPN Entry Completion Interface' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'PDBe & CCPN' 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ebi.ac.uk/pdbe/ 19011 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data deposition' 19011 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19011 _Software.ID 4 _Software.Name NMRPipe _Software.Version 5.5 _Software.Details 'NMRPipe spectral processing and analysis system' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRPipe NIDDK http://spin.niddk.nih.gov/NMRPipe/ 19011 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 19011 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19011 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19011 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19011 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian UnityInova . 750 . . . 19011 1 2 spectrometer_2 Varian UnityInova . 600 . . . 19011 1 stop_ save_ save_HCN600 _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode HCN600 _NMR_spectrometer_probe.Entry_ID 19011 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer varian _NMR_spectrometer_probe.Model 'HCN triple resonance' _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter 0.5 _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 19011 1 stop_ save_ save_HCN_cold_750 _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode HCN_cold_750 _NMR_spectrometer_probe.Entry_ID 19011 _NMR_spectrometer_probe.ID 2 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer varian _NMR_spectrometer_probe.Model 'HCN triple resonance cryogenic probe' _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter 0.5 _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 19011 2 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19011 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 1 $Titin_A60 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_2 1 $HCN600 . . . . . . . . . . . . . . 19011 1 2 '3D HNCA' no . . . . . . . . . . 1 $Titin_A60 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 2 $HCN_cold_750 . . . . . . . . . . . . . . 19011 1 3 '3D H[N[co[{CA|ca[C]}]]]' no . . . . . . . . . . 1 $Titin_A60 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 2 $HCN_cold_750 . . . . . . . . . . . . . . 19011 1 4 '3D H[N[ca[CO]]]' no . . . . . . . . . . 1 $Titin_A60 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 2 $HCN_cold_750 . . . . . . . . . . . . . . 19011 1 5 '3D HNCO' no . . . . . . . . . . 1 $Titin_A60 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 2 $HCN_cold_750 . . . . . . . . . . . . . . 19011 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19011 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19011 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19011 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19011 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 19011 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC/HMQC' 1 $Titin_A60 isotropic 19011 1 2 '3D HNCA' 1 $Titin_A60 isotropic 19011 1 3 '3D H[N[co[{CA|ca[C]}]]]' 1 $Titin_A60 isotropic 19011 1 5 '3D HNCO' 1 $Titin_A60 isotropic 19011 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 9 9 SER C C 13 174.964 0.060 . 1 . 5 . . -16 SER C . 19011 1 2 . 1 1 9 9 SER CA C 13 58.292 0.065 . 1 . 6 . . -16 SER CA . 19011 1 3 . 1 1 9 9 SER CB C 13 63.804 0.200 . 1 . 7 . . -16 SER CB . 19011 1 4 . 1 1 10 10 SER H H 1 8.473 0.006 . 1 . 11 . . -15 SER H . 19011 1 5 . 1 1 10 10 SER C C 13 175.403 0.055 . 1 . 8 . . -15 SER C . 19011 1 6 . 1 1 10 10 SER CA C 13 58.595 0.065 . 1 . 9 . . -15 SER CA . 19011 1 7 . 1 1 10 10 SER CB C 13 63.817 0.200 . 1 . 10 . . -15 SER CB . 19011 1 8 . 1 1 10 10 SER N N 15 118.69 0.008 . 1 . 12 . . -15 SER N . 19011 1 9 . 1 1 11 11 GLY H H 1 8.439 0.004 . 1 . 15 . . -14 GLY H . 19011 1 10 . 1 1 11 11 GLY C C 13 174.323 0.060 . 1 . 13 . . -14 GLY C . 19011 1 11 . 1 1 11 11 GLY CA C 13 45.464 0.065 . 1 . 14 . . -14 GLY CA . 19011 1 12 . 1 1 11 11 GLY N N 15 111.248 0.003 . 1 . 16 . . -14 GLY N . 19011 1 13 . 1 1 12 12 HIS H H 1 8.184 0.003 . 1 . 20 . . -13 HIS H . 19011 1 14 . 1 1 12 12 HIS C C 13 175.428 0.060 . 1 . 17 . . -13 HIS C . 19011 1 15 . 1 1 12 12 HIS CA C 13 56.033 0.065 . 1 . 18 . . -13 HIS CA . 19011 1 16 . 1 1 12 12 HIS CB C 13 30.008 0.200 . 1 . 19 . . -13 HIS CB . 19011 1 17 . 1 1 12 12 HIS N N 15 119.391 0.003 . 1 . 21 . . -13 HIS N . 19011 1 18 . 1 1 13 13 GLU H H 1 8.544 0.003 . 1 . 25 . . -12 GLU H . 19011 1 19 . 1 1 13 13 GLU C C 13 176.503 0.060 . 1 . 22 . . -12 GLU C . 19011 1 20 . 1 1 13 13 GLU CA C 13 57.222 0.065 . 1 . 23 . . -12 GLU CA . 19011 1 21 . 1 1 13 13 GLU CB C 13 29.925 0.200 . 1 . 24 . . -12 GLU CB . 19011 1 22 . 1 1 13 13 GLU N N 15 122.109 0.015 . 1 . 26 . . -12 GLU N . 19011 1 23 . 1 1 14 14 ASN H H 1 8.442 0.003 . 1 . 34 . . -11 ASN H . 19011 1 24 . 1 1 14 14 ASN C C 13 175.383 0.060 . 1 . 27 . . -11 ASN C . 19011 1 25 . 1 1 14 14 ASN CA C 13 53.395 0.065 . 1 . 28 . . -11 ASN CA . 19011 1 26 . 1 1 14 14 ASN CB C 13 38.649 0.200 . 1 . 33 . . -11 ASN CB . 19011 1 27 . 1 1 14 14 ASN N N 15 119.756 0.005 . 1 . 35 . . -11 ASN N . 19011 1 28 . 1 1 15 15 LEU H H 1 8.017 0.003 . 1 . 47 . . -10 LEU H . 19011 1 29 . 1 1 15 15 LEU C C 13 177.322 0.060 . 1 . 36 . . -10 LEU C . 19011 1 30 . 1 1 15 15 LEU CA C 13 55.500 0.065 . 1 . 39 . . -10 LEU CA . 19011 1 31 . 1 1 15 15 LEU CB C 13 42.245 0.200 . 1 . 40 . . -10 LEU CB . 19011 1 32 . 1 1 15 15 LEU N N 15 122.656 0.046 . 1 . 48 . . -10 LEU N . 19011 1 33 . 1 1 16 16 TYR H H 1 7.962 0.003 . 1 . 52 . . -9 TYR H . 19011 1 34 . 1 1 16 16 TYR C C 13 175.878 0.060 . 1 . 49 . . -9 TYR C . 19011 1 35 . 1 1 16 16 TYR CA C 13 57.777 0.065 . 1 . 50 . . -9 TYR CA . 19011 1 36 . 1 1 16 16 TYR CB C 13 38.537 0.200 . 1 . 51 . . -9 TYR CB . 19011 1 37 . 1 1 16 16 TYR N N 15 120.231 0.001 . 1 . 53 . . -9 TYR N . 19011 1 38 . 1 1 17 17 PHE H H 1 7.968 0.002 . 1 . 57 . . -8 PHE H . 19011 1 39 . 1 1 17 17 PHE C C 13 175.802 0.060 . 1 . 54 . . -8 PHE C . 19011 1 40 . 1 1 17 17 PHE CA C 13 57.795 0.065 . 1 . 55 . . -8 PHE CA . 19011 1 41 . 1 1 17 17 PHE CB C 13 39.484 0.200 . 1 . 56 . . -8 PHE CB . 19011 1 42 . 1 1 17 17 PHE N N 15 122.068 0.014 . 1 . 58 . . -8 PHE N . 19011 1 43 . 1 1 18 18 GLN H H 1 8.187 0.002 . 1 . 62 . . -7 GLN H . 19011 1 44 . 1 1 18 18 GLN C C 13 176.221 0.060 . 1 . 59 . . -7 GLN C . 19011 1 45 . 1 1 18 18 GLN CA C 13 55.973 0.065 . 1 . 60 . . -7 GLN CA . 19011 1 46 . 1 1 18 18 GLN CB C 13 29.362 0.200 . 1 . 61 . . -7 GLN CB . 19011 1 47 . 1 1 18 18 GLN N N 15 123.123 0.008 . 1 . 63 . . -7 GLN N . 19011 1 48 . 1 1 19 19 GLY H H 1 7.816 0.004 . 1 . 68 . . -6 GLY H . 19011 1 49 . 1 1 19 19 GLY C C 13 174.225 0.060 . 1 . 64 . . -6 GLY C . 19011 1 50 . 1 1 19 19 GLY CA C 13 45.354 0.065 . 1 . 67 . . -6 GLY CA . 19011 1 51 . 1 1 19 19 GLY N N 15 109.993 0.005 . 1 . 69 . . -6 GLY N . 19011 1 52 . 1 1 20 20 THR H H 1 7.966 0.003 . 1 . 85 . . -5 THR H . 19011 1 53 . 1 1 20 20 THR C C 13 174.578 0.060 . 1 . 70 . . -5 THR C . 19011 1 54 . 1 1 20 20 THR CA C 13 61.708 0.065 . 1 . 83 . . -5 THR CA . 19011 1 55 . 1 1 20 20 THR CB C 13 69.855 0.200 . 1 . 84 . . -5 THR CB . 19011 1 56 . 1 1 20 20 THR N N 15 114.336 0.005 . 1 . 86 . . -5 THR N . 19011 1 57 . 1 1 21 21 LEU H H 1 8.225 0.008 . 1 . 112 . . -4 LEU H . 19011 1 58 . 1 1 21 21 LEU C C 13 176.955 0.060 . 1 . 87 . . -4 LEU C . 19011 1 59 . 1 1 21 21 LEU CA C 13 54.846 0.065 . 1 . 88 . . -4 LEU CA . 19011 1 60 . 1 1 21 21 LEU CB C 13 42.406 0.200 . 1 . 111 . . -4 LEU CB . 19011 1 61 . 1 1 21 21 LEU N N 15 125.072 0.033 . 1 . 113 . . -4 LEU N . 19011 1 62 . 1 1 22 22 ASP H H 1 8.208 0.002 . 1 . 116 . . -3 ASP H . 19011 1 63 . 1 1 22 22 ASP C C 13 174.542 0.060 . 1 . 114 . . -3 ASP C . 19011 1 64 . 1 1 22 22 ASP CA C 13 52.694 0.065 . 1 . 115 . . -3 ASP CA . 19011 1 65 . 1 1 22 22 ASP N N 15 123.532 0.011 . 1 . 117 . . -3 ASP N . 19011 1 66 . 1 1 23 23 PRO C C 13 177.199 0.060 . 1 . 118 . . -2 PRO C . 19011 1 67 . 1 1 23 23 PRO CA C 13 63.216 0.045 . 1 . 119 . . -2 PRO CA . 19011 1 68 . 1 1 23 23 PRO CB C 13 31.952 0.200 . 1 . 120 . . -2 PRO CB . 19011 1 69 . 1 1 24 24 ILE H H 1 8.127 0.003 . 1 . 123 . . -1 ILE H . 19011 1 70 . 1 1 24 24 ILE C C 13 176.205 0.060 . 1 . 121 . . -1 ILE C . 19011 1 71 . 1 1 24 24 ILE CA C 13 61.150 0.065 . 1 . 122 . . -1 ILE CA . 19011 1 72 . 1 1 24 24 ILE N N 15 120.211 0.004 . 1 . 124 . . -1 ILE N . 19011 1 73 . 1 1 25 25 ASP H H 1 8.075 0.004 . 1 . 128 . . 0 ASP H . 19011 1 74 . 1 1 25 25 ASP C C 13 175.681 0.060 . 1 . 125 . . 0 ASP C . 19011 1 75 . 1 1 25 25 ASP CA C 13 54.223 0.065 . 1 . 126 . . 0 ASP CA . 19011 1 76 . 1 1 25 25 ASP CB C 13 42.104 0.200 . 1 . 127 . . 0 ASP CB . 19011 1 77 . 1 1 25 25 ASP N N 15 124.35 0.018 . 1 . 129 . . 0 ASP N . 19011 1 78 . 1 1 26 26 ILE H H 1 7.895 0.003 . 1 . 137 . . 1 ILE H . 19011 1 79 . 1 1 26 26 ILE C C 13 174.983 0.060 . 1 . 130 . . 1 ILE C . 19011 1 80 . 1 1 26 26 ILE CA C 13 60.931 0.065 . 1 . 135 . . 1 ILE CA . 19011 1 81 . 1 1 26 26 ILE CB C 13 39.756 0.200 . 1 . 136 . . 1 ILE CB . 19011 1 82 . 1 1 26 26 ILE N N 15 119.957 0.018 . 1 . 138 . . 1 ILE N . 19011 1 83 . 1 1 27 27 ASP H H 1 7.945 0.003 . 1 . 141 . . 2 ASP H . 19011 1 84 . 1 1 27 27 ASP C C 13 172.761 0.060 . 1 . 139 . . 2 ASP C . 19011 1 85 . 1 1 27 27 ASP CA C 13 53.384 0.065 . 1 . 140 . . 2 ASP CA . 19011 1 86 . 1 1 27 27 ASP N N 15 129.444 0.014 . 1 . 142 . . 2 ASP N . 19011 1 87 . 1 1 29 29 PRO C C 13 174.941 0.060 . 1 . 145 . . 4 PRO C . 19011 1 88 . 1 1 29 29 PRO CA C 13 61.786 0.065 . 1 . 146 . . 4 PRO CA . 19011 1 89 . 1 1 29 29 PRO CB C 13 32.333 0.200 . 1 . 147 . . 4 PRO CB . 19011 1 90 . 1 1 30 30 GLY H H 1 7.846 0.004 . 1 . 152 . . 5 GLY H . 19011 1 91 . 1 1 30 30 GLY C C 13 171.648 0.060 . 1 . 148 . . 5 GLY C . 19011 1 92 . 1 1 30 30 GLY CA C 13 44.771 0.065 . 1 . 151 . . 5 GLY CA . 19011 1 93 . 1 1 30 30 GLY N N 15 106.009 0.029 . 1 . 153 . . 5 GLY N . 19011 1 94 . 1 1 31 31 LYS H H 1 7.627 0.003 . 1 . 156 . . 6 LYS H . 19011 1 95 . 1 1 31 31 LYS C C 13 175.889 0.060 . 1 . 154 . . 6 LYS C . 19011 1 96 . 1 1 31 31 LYS CA C 13 54.403 0.065 . 1 . 155 . . 6 LYS CA . 19011 1 97 . 1 1 31 31 LYS N N 15 118.862 0.007 . 1 . 157 . . 6 LYS N . 19011 1 98 . 1 1 32 32 PRO C C 13 177.042 0.060 . 1 . 158 . . 7 PRO C . 19011 1 99 . 1 1 32 32 PRO CA C 13 64.013 0.065 . 1 . 159 . . 7 PRO CA . 19011 1 100 . 1 1 33 33 GLU H H 1 7.739 0.003 . 1 . 163 . . 8 GLU H . 19011 1 101 . 1 1 33 33 GLU C C 13 175.217 0.060 . 1 . 160 . . 8 GLU C . 19011 1 102 . 1 1 33 33 GLU CA C 13 54.242 0.065 . 1 . 161 . . 8 GLU CA . 19011 1 103 . 1 1 33 33 GLU CB C 13 32.171 0.200 . 1 . 162 . . 8 GLU CB . 19011 1 104 . 1 1 33 33 GLU N N 15 118.643 0.026 . 1 . 164 . . 8 GLU N . 19011 1 105 . 1 1 34 34 VAL H H 1 8.765 0.004 . 1 . 174 . . 9 VAL H . 19011 1 106 . 1 1 34 34 VAL C C 13 177.294 0.060 . 1 . 169 . . 9 VAL C . 19011 1 107 . 1 1 34 34 VAL CA C 13 62.115 0.065 . 1 . 170 . . 9 VAL CA . 19011 1 108 . 1 1 34 34 VAL CB C 13 33.712 0.200 . 1 . 173 . . 9 VAL CB . 19011 1 109 . 1 1 34 34 VAL N N 15 124.526 0.007 . 1 . 177 . . 9 VAL N . 19011 1 110 . 1 1 35 35 ILE H H 1 8.539 0.004 . 1 . 181 . . 10 ILE H . 19011 1 111 . 1 1 35 35 ILE C C 13 176.092 0.060 . 1 . 178 . . 10 ILE C . 19011 1 112 . 1 1 35 35 ILE CA C 13 60.523 0.007 . 1 . 179 . . 10 ILE CA . 19011 1 113 . 1 1 35 35 ILE CB C 13 39.493 0.200 . 1 . 180 . . 10 ILE CB . 19011 1 114 . 1 1 35 35 ILE N N 15 122.088 0.002 . 1 . 182 . . 10 ILE N . 19011 1 115 . 1 1 36 36 ASN H H 1 7.525 0.007 . 1 . 186 . . 11 ASN H . 19011 1 116 . 1 1 36 36 ASN C C 13 172.805 0.060 . 1 . 183 . . 11 ASN C . 19011 1 117 . 1 1 36 36 ASN CA C 13 54.481 0.035 . 1 . 184 . . 11 ASN CA . 19011 1 118 . 1 1 36 36 ASN CB C 13 42.276 0.200 . 1 . 185 . . 11 ASN CB . 19011 1 119 . 1 1 36 36 ASN N N 15 118.40 0.025 . 1 . 187 . . 11 ASN N . 19011 1 120 . 1 1 37 37 ILE H H 1 8.153 0.016 . 1 . 194 . . 12 ILE H . 19011 1 121 . 1 1 37 37 ILE C C 13 175.374 0.060 . 1 . 188 . . 12 ILE C . 19011 1 122 . 1 1 37 37 ILE CA C 13 61.930 0.008 . 1 . 193 . . 12 ILE CA . 19011 1 123 . 1 1 37 37 ILE N N 15 125.352 0.003 . 1 . 203 . . 12 ILE N . 19011 1 124 . 1 1 38 38 THR H H 1 8.900 0.004 . 1 . 206 . . 13 THR H . 19011 1 125 . 1 1 38 38 THR C C 13 174.499 0.060 . 1 . 204 . . 13 THR C . 19011 1 126 . 1 1 38 38 THR CA C 13 60.127 0.065 . 1 . 205 . . 13 THR CA . 19011 1 127 . 1 1 38 38 THR N N 15 118.463 0.045 . 1 . 207 . . 13 THR N . 19011 1 128 . 1 1 39 39 ARG H H 1 8.133 0.003 . 1 . 210 . . 14 ARG H . 19011 1 129 . 1 1 39 39 ARG C C 13 173.923 0.060 . 1 . 208 . . 14 ARG C . 19011 1 130 . 1 1 39 39 ARG CA C 13 58.208 0.065 . 1 . 209 . . 14 ARG CA . 19011 1 131 . 1 1 39 39 ARG N N 15 113.735 0.01 . 1 . 211 . . 14 ARG N . 19011 1 132 . 1 1 40 40 ASN H H 1 7.500 0.005 . 1 . 217 . . 15 ASN H . 19011 1 133 . 1 1 40 40 ASN C C 13 174.719 0.060 . 1 . 212 . . 15 ASN C . 19011 1 134 . 1 1 40 40 ASN CA C 13 52.158 0.065 . 1 . 215 . . 15 ASN CA . 19011 1 135 . 1 1 40 40 ASN CB C 13 41.041 0.200 . 1 . 216 . . 15 ASN CB . 19011 1 136 . 1 1 40 40 ASN N N 15 111.275 0.027 . 1 . 218 . . 15 ASN N . 19011 1 137 . 1 1 41 41 SER H H 1 7.518 0.004 . 1 . 224 . . 16 SER H . 19011 1 138 . 1 1 41 41 SER C C 13 171.85 0.060 . 1 . 219 . . 16 SER C . 19011 1 139 . 1 1 41 41 SER CA C 13 57.578 0.065 . 1 . 220 . . 16 SER CA . 19011 1 140 . 1 1 41 41 SER CB C 13 67.296 0.200 . 1 . 223 . . 16 SER CB . 19011 1 141 . 1 1 41 41 SER N N 15 115.066 0.016 . 1 . 225 . . 16 SER N . 19011 1 142 . 1 1 42 42 VAL H H 1 8.000 0.008 . 1 . 228 . . 17 VAL H . 19011 1 143 . 1 1 42 42 VAL C C 13 174.907 0.060 . 1 . 226 . . 17 VAL C . 19011 1 144 . 1 1 42 42 VAL CA C 13 61.058 0.065 . 1 . 227 . . 17 VAL CA . 19011 1 145 . 1 1 42 42 VAL N N 15 116.035 0.037 . 1 . 229 . . 17 VAL N . 19011 1 146 . 1 1 43 43 THR H H 1 8.845 0.003 . 1 . 233 . . 18 THR H . 19011 1 147 . 1 1 43 43 THR C C 13 172.856 0.060 . 1 . 230 . . 18 THR C . 19011 1 148 . 1 1 43 43 THR CA C 13 62.737 0.065 . 1 . 231 . . 18 THR CA . 19011 1 149 . 1 1 43 43 THR CB C 13 70.288 0.200 . 1 . 232 . . 18 THR CB . 19011 1 150 . 1 1 43 43 THR N N 15 123.535 0.039 . 1 . 234 . . 18 THR N . 19011 1 151 . 1 1 44 44 LEU H H 1 8.959 0.004 . 1 . 240 . . 19 LEU H . 19011 1 152 . 1 1 44 44 LEU C C 13 175.886 0.060 . 1 . 237 . . 19 LEU C . 19011 1 153 . 1 1 44 44 LEU CA C 13 53.176 0.065 . 1 . 238 . . 19 LEU CA . 19011 1 154 . 1 1 44 44 LEU CB C 13 46.374 0.200 . 1 . 239 . . 19 LEU CB . 19011 1 155 . 1 1 44 44 LEU N N 15 128.678 0.007 . 1 . 241 . . 19 LEU N . 19011 1 156 . 1 1 45 45 ILE H H 1 8.557 0.003 . 1 . 245 . . 20 ILE H . 19011 1 157 . 1 1 45 45 ILE C C 13 175.16 0.060 . 1 . 242 . . 20 ILE C . 19011 1 158 . 1 1 45 45 ILE CA C 13 60.092 0.065 . 1 . 243 . . 20 ILE CA . 19011 1 159 . 1 1 45 45 ILE CB C 13 42.199 0.200 . 1 . 244 . . 20 ILE CB . 19011 1 160 . 1 1 45 45 ILE N N 15 113.528 0.012 . 1 . 246 . . 20 ILE N . 19011 1 161 . 1 1 46 46 TRP H H 1 7.038 0.006 . 1 . 250 . . 21 TRP H . 19011 1 162 . 1 1 46 46 TRP C C 13 174.166 0.060 . 1 . 247 . . 21 TRP C . 19011 1 163 . 1 1 46 46 TRP CA C 13 56.852 0.065 . 1 . 248 . . 21 TRP CA . 19011 1 164 . 1 1 46 46 TRP CB C 13 29.608 0.200 . 1 . 249 . . 21 TRP CB . 19011 1 165 . 1 1 46 46 TRP N N 15 118.192 0.028 . 1 . 251 . . 21 TRP N . 19011 1 166 . 1 1 47 47 THR H H 1 7.254 0.006 . 1 . 255 . . 22 THR H . 19011 1 167 . 1 1 47 47 THR C C 13 175.013 0.060 . 1 . 252 . . 22 THR C . 19011 1 168 . 1 1 47 47 THR CA C 13 59.947 0.065 . 1 . 253 . . 22 THR CA . 19011 1 169 . 1 1 47 47 THR CB C 13 71.058 0.200 . 1 . 254 . . 22 THR CB . 19011 1 170 . 1 1 47 47 THR N N 15 108.221 0.066 . 1 . 256 . . 22 THR N . 19011 1 171 . 1 1 48 48 GLU H H 1 8.767 0.003 . 1 . 259 . . 23 GLU H . 19011 1 172 . 1 1 48 48 GLU C C 13 175.588 0.060 . 1 . 257 . . 23 GLU C . 19011 1 173 . 1 1 48 48 GLU CA C 13 54.758 0.065 . 1 . 258 . . 23 GLU CA . 19011 1 174 . 1 1 48 48 GLU N N 15 124.537 0.024 . 1 . 260 . . 23 GLU N . 19011 1 175 . 1 1 49 49 PRO C C 13 177.177 0.060 . 1 . 261 . . 24 PRO C . 19011 1 176 . 1 1 49 49 PRO CA C 13 62.746 0.065 . 1 . 262 . . 24 PRO CA . 19011 1 177 . 1 1 49 49 PRO CB C 13 33.462 0.200 . 1 . 263 . . 24 PRO CB . 19011 1 178 . 1 1 50 50 LYS H H 1 9.091 0.006 . 1 . 267 . . 25 LYS H . 19011 1 179 . 1 1 50 50 LYS C C 13 176.758 0.060 . 1 . 264 . . 25 LYS C . 19011 1 180 . 1 1 50 50 LYS CA C 13 58.280 0.065 . 1 . 265 . . 25 LYS CA . 19011 1 181 . 1 1 50 50 LYS CB C 13 31.836 0.200 . 1 . 266 . . 25 LYS CB . 19011 1 182 . 1 1 50 50 LYS N N 15 124.16 0.018 . 1 . 268 . . 25 LYS N . 19011 1 183 . 1 1 51 51 TYR H H 1 7.680 0.004 . 1 . 274 . . 26 TYR H . 19011 1 184 . 1 1 51 51 TYR C C 13 175.282 0.060 . 1 . 269 . . 26 TYR C . 19011 1 185 . 1 1 51 51 TYR CA C 13 56.585 0.065 . 1 . 270 . . 26 TYR CA . 19011 1 186 . 1 1 51 51 TYR CB C 13 40.268 0.200 . 1 . 273 . . 26 TYR CB . 19011 1 187 . 1 1 51 51 TYR N N 15 117.775 0.007 . 1 . 275 . . 26 TYR N . 19011 1 188 . 1 1 52 52 ASP H H 1 7.481 0.003 . 1 . 279 . . 27 ASP H . 19011 1 189 . 1 1 52 52 ASP C C 13 175.761 0.09 . 1 . 276 . . 27 ASP C . 19011 1 190 . 1 1 52 52 ASP CA C 13 54.043 0.065 . 1 . 277 . . 27 ASP CA . 19011 1 191 . 1 1 52 52 ASP CB C 13 41.060 0.200 . 1 . 278 . . 27 ASP CB . 19011 1 192 . 1 1 52 52 ASP N N 15 125.883 0.019 . 1 . 280 . . 27 ASP N . 19011 1 193 . 1 1 53 53 GLY H H 1 5.859 0.004 . 1 . 285 . . 28 GLY H . 19011 1 194 . 1 1 53 53 GLY C C 13 174.915 0.060 . 1 . 283 . . 28 GLY C . 19011 1 195 . 1 1 53 53 GLY CA C 13 45.765 0.065 . 1 . 284 . . 28 GLY CA . 19011 1 196 . 1 1 53 53 GLY N N 15 104.864 0.012 . 1 . 286 . . 28 GLY N . 19011 1 197 . 1 1 54 54 GLY H H 1 8.375 0.003 . 1 . 293 . . 29 GLY H . 19011 1 198 . 1 1 54 54 GLY C C 13 173.191 0.060 . 1 . 291 . . 29 GLY C . 19011 1 199 . 1 1 54 54 GLY CA C 13 44.903 0.065 . 1 . 292 . . 29 GLY CA . 19011 1 200 . 1 1 54 54 GLY N N 15 109.115 0.002 . 1 . 294 . . 29 GLY N . 19011 1 201 . 1 1 55 55 HIS H H 1 6.874 0.007 . 1 . 302 . . 30 HIS H . 19011 1 202 . 1 1 55 55 HIS C C 13 172.447 0.060 . 1 . 295 . . 30 HIS C . 19011 1 203 . 1 1 55 55 HIS CA C 13 54.582 0.065 . 1 . 296 . . 30 HIS CA . 19011 1 204 . 1 1 55 55 HIS CB C 13 32.789 0.200 . 1 . 301 . . 30 HIS CB . 19011 1 205 . 1 1 55 55 HIS N N 15 118.398 0.008 . 1 . 305 . . 30 HIS N . 19011 1 206 . 1 1 56 56 LYS H H 1 8.021 0.004 . 1 . 325 . . 31 LYS H . 19011 1 207 . 1 1 56 56 LYS C C 13 177.568 0.060 . 1 . 306 . . 31 LYS C . 19011 1 208 . 1 1 56 56 LYS CA C 13 56.705 0.065 . 1 . 307 . . 31 LYS CA . 19011 1 209 . 1 1 56 56 LYS CB C 13 32.969 0.200 . 1 . 308 . . 31 LYS CB . 19011 1 210 . 1 1 56 56 LYS N N 15 119.441 0.014 . 1 . 326 . . 31 LYS N . 19011 1 211 . 1 1 57 57 LEU H H 1 8.684 0.002 . 1 . 341 . . 32 LEU H . 19011 1 212 . 1 1 57 57 LEU C C 13 178.891 0.060 . 1 . 331 . . 32 LEU C . 19011 1 213 . 1 1 57 57 LEU CA C 13 55.703 0.065 . 1 . 332 . . 32 LEU CA . 19011 1 214 . 1 1 57 57 LEU CB C 13 42.258 0.200 . 1 . 340 . . 32 LEU CB . 19011 1 215 . 1 1 57 57 LEU N N 15 123.382 0.014 . 1 . 342 . . 32 LEU N . 19011 1 216 . 1 1 58 58 THR H H 1 8.851 0.006 . 1 . 346 . . 33 THR H . 19011 1 217 . 1 1 58 58 THR C C 13 175.33 0.060 . 1 . 343 . . 33 THR C . 19011 1 218 . 1 1 58 58 THR CA C 13 61.075 0.065 . 1 . 344 . . 33 THR CA . 19011 1 219 . 1 1 58 58 THR CB C 13 68.888 0.200 . 1 . 345 . . 33 THR CB . 19011 1 220 . 1 1 58 58 THR N N 15 113.328 0.025 . 1 . 347 . . 33 THR N . 19011 1 221 . 1 1 59 59 GLY H H 1 7.059 0.009 . 1 . 350 . . 34 GLY H . 19011 1 222 . 1 1 59 59 GLY C C 13 170.935 0.060 . 1 . 348 . . 34 GLY C . 19011 1 223 . 1 1 59 59 GLY CA C 13 45.359 0.065 . 1 . 349 . . 34 GLY CA . 19011 1 224 . 1 1 59 59 GLY N N 15 109.623 0.013 . 1 . 351 . . 34 GLY N . 19011 1 225 . 1 1 60 60 TYR H H 1 8.436 0.003 . 1 . 355 . . 35 TYR H . 19011 1 226 . 1 1 60 60 TYR C C 13 175.122 0.060 . 1 . 352 . . 35 TYR C . 19011 1 227 . 1 1 60 60 TYR CA C 13 57.172 0.065 . 1 . 353 . . 35 TYR CA . 19011 1 228 . 1 1 60 60 TYR CB C 13 42.540 0.200 . 1 . 354 . . 35 TYR CB . 19011 1 229 . 1 1 60 60 TYR N N 15 115.627 0.01 . 1 . 356 . . 35 TYR N . 19011 1 230 . 1 1 61 61 ILE H H 1 8.972 0.004 . 1 . 361 . . 36 ILE H . 19011 1 231 . 1 1 61 61 ILE C C 13 174.863 0.060 . 1 . 358 . . 36 ILE C . 19011 1 232 . 1 1 61 61 ILE CA C 13 60.238 0.065 . 1 . 359 . . 36 ILE CA . 19011 1 233 . 1 1 61 61 ILE CB C 13 41.421 0.200 . 1 . 360 . . 36 ILE CB . 19011 1 234 . 1 1 61 61 ILE N N 15 122.041 0.034 . 1 . 362 . . 36 ILE N . 19011 1 235 . 1 1 62 62 VAL H H 1 8.487 0.006 . 1 . 367 . . 37 VAL H . 19011 1 236 . 1 1 62 62 VAL C C 13 174.799 0.060 . 1 . 363 . . 37 VAL C . 19011 1 237 . 1 1 62 62 VAL CA C 13 61.186 0.021 . 1 . 364 . . 37 VAL CA . 19011 1 238 . 1 1 62 62 VAL CB C 13 32.059 0.200 . 1 . 365 . . 37 VAL CB . 19011 1 239 . 1 1 62 62 VAL N N 15 128.635 0.07 . 1 . 369 . . 37 VAL N . 19011 1 240 . 1 1 63 63 GLU H H 1 9.357 0.006 . 1 . 372 . . 38 GLU H . 19011 1 241 . 1 1 63 63 GLU C C 13 175.36 0.060 . 1 . 370 . . 38 GLU C . 19011 1 242 . 1 1 63 63 GLU CA C 13 54.624 0.065 . 1 . 371 . . 38 GLU CA . 19011 1 243 . 1 1 63 63 GLU N N 15 127.129 0.02 . 1 . 374 . . 38 GLU N . 19011 1 244 . 1 1 64 64 LYS C C 13 175.393 0.060 . 1 . 375 . . 39 LYS C . 19011 1 245 . 1 1 64 64 LYS CA C 13 56.508 0.065 . 1 . 378 . . 39 LYS CA . 19011 1 246 . 1 1 65 65 ARG H H 1 7.614 0.013 . 1 . 381 . . 40 ARG H . 19011 1 247 . 1 1 65 65 ARG C C 13 175.389 0.060 . 1 . 379 . . 40 ARG C . 19011 1 248 . 1 1 65 65 ARG CA C 13 54.798 0.065 . 1 . 380 . . 40 ARG CA . 19011 1 249 . 1 1 65 65 ARG N N 15 117.083 0.06 . 1 . 382 . . 40 ARG N . 19011 1 250 . 1 1 66 66 ASP H H 1 9.552 0.008 . 1 . 392 . . 41 ASP H . 19011 1 251 . 1 1 66 66 ASP C C 13 173.728 0.060 . 1 . 386 . . 41 ASP C . 19011 1 252 . 1 1 66 66 ASP CA C 13 53.653 0.065 . 1 . 387 . . 41 ASP CA . 19011 1 253 . 1 1 66 66 ASP CB C 13 39.014 0.200 . 1 . 390 . . 41 ASP CB . 19011 1 254 . 1 1 66 66 ASP N N 15 120.319 0.008 . 1 . 394 . . 41 ASP N . 19011 1 255 . 1 1 67 67 LEU H H 1 8.327 0.012 . 1 . 397 . . 42 LEU H . 19011 1 256 . 1 1 67 67 LEU CA C 13 54.714 0.065 . 1 . 395 . . 42 LEU CA . 19011 1 257 . 1 1 67 67 LEU N N 15 126.378 0.066 . 1 . 400 . . 42 LEU N . 19011 1 258 . 1 1 68 68 PRO C C 13 176.418 0.060 . 1 . 401 . . 43 PRO C . 19011 1 259 . 1 1 68 68 PRO CA C 13 63.497 0.065 . 1 . 402 . . 43 PRO CA . 19011 1 260 . 1 1 68 68 PRO CB C 13 33.469 0.200 . 1 . 403 . . 43 PRO CB . 19011 1 261 . 1 1 69 69 SER H H 1 8.462 0.013 . 1 . 409 . . 44 SER H . 19011 1 262 . 1 1 69 69 SER C C 13 175.239 0.060 . 1 . 404 . . 44 SER C . 19011 1 263 . 1 1 69 69 SER CA C 13 59.325 0.017 . 1 . 406 . . 44 SER CA . 19011 1 264 . 1 1 69 69 SER CB C 13 63.140 0.200 . 1 . 407 . . 44 SER CB . 19011 1 265 . 1 1 69 69 SER N N 15 122.072 0.052 . 1 . 413 . . 44 SER N . 19011 1 266 . 1 1 70 70 LYS H H 1 8.431 0.005 . 1 . 420 . . 45 LYS H . 19011 1 267 . 1 1 70 70 LYS C C 13 177.178 0.060 . 1 . 414 . . 45 LYS C . 19011 1 268 . 1 1 70 70 LYS CA C 13 56.262 0.065 . 1 . 415 . . 45 LYS CA . 19011 1 269 . 1 1 70 70 LYS CB C 13 32.723 0.200 . 1 . 419 . . 45 LYS CB . 19011 1 270 . 1 1 70 70 LYS N N 15 123.028 0.046 . 1 . 421 . . 45 LYS N . 19011 1 271 . 1 1 71 71 SER H H 1 7.881 0.006 . 1 . 429 . . 46 SER H . 19011 1 272 . 1 1 71 71 SER C C 13 173.053 0.060 . 1 . 422 . . 46 SER C . 19011 1 273 . 1 1 71 71 SER CA C 13 58.472 0.065 . 1 . 425 . . 46 SER CA . 19011 1 274 . 1 1 71 71 SER CB C 13 63.925 0.200 . 1 . 426 . . 46 SER CB . 19011 1 275 . 1 1 71 71 SER N N 15 116.368 0.018 . 1 . 430 . . 46 SER N . 19011 1 276 . 1 1 72 72 TRP H H 1 8.392 0.002 . 1 . 436 . . 47 TRP H . 19011 1 277 . 1 1 72 72 TRP C C 13 176.997 0.060 . 1 . 431 . . 47 TRP C . 19011 1 278 . 1 1 72 72 TRP CA C 13 56.640 0.065 . 1 . 434 . . 47 TRP CA . 19011 1 279 . 1 1 72 72 TRP CB C 13 30.313 0.200 . 1 . 435 . . 47 TRP CB . 19011 1 280 . 1 1 72 72 TRP N N 15 125.494 0.018 . 1 . 437 . . 47 TRP N . 19011 1 281 . 1 1 73 73 MET H H 1 9.209 0.011 . 1 . 443 . . 48 MET H . 19011 1 282 . 1 1 73 73 MET C C 13 175.54 0.060 . 1 . 440 . . 48 MET C . 19011 1 283 . 1 1 73 73 MET CA C 13 53.644 0.065 . 1 . 441 . . 48 MET CA . 19011 1 284 . 1 1 73 73 MET CB C 13 36.124 0.200 . 1 . 442 . . 48 MET CB . 19011 1 285 . 1 1 73 73 MET N N 15 121.981 0.02 . 1 . 448 . . 48 MET N . 19011 1 286 . 1 1 74 74 LYS H H 1 8.755 0.003 . 1 . 452 . . 49 LYS H . 19011 1 287 . 1 1 74 74 LYS C C 13 176.794 0.060 . 1 . 449 . . 49 LYS C . 19011 1 288 . 1 1 74 74 LYS CA C 13 58.335 0.065 . 1 . 450 . . 49 LYS CA . 19011 1 289 . 1 1 74 74 LYS CB C 13 32.546 0.200 . 1 . 451 . . 49 LYS CB . 19011 1 290 . 1 1 74 74 LYS N N 15 124.924 0.035 . 1 . 454 . . 49 LYS N . 19011 1 291 . 1 1 75 75 ALA H H 1 9.994 0.006 . 1 . 461 . . 50 ALA H . 19011 1 292 . 1 1 75 75 ALA C C 13 177.027 0.060 . 1 . 455 . . 50 ALA C . 19011 1 293 . 1 1 75 75 ALA CA C 13 51.862 0.065 . 1 . 456 . . 50 ALA CA . 19011 1 294 . 1 1 75 75 ALA CB C 13 20.514 0.200 . 1 . 459 . . 50 ALA CB . 19011 1 295 . 1 1 75 75 ALA N N 15 128.679 0.019 . 1 . 464 . . 50 ALA N . 19011 1 296 . 1 1 76 76 ASN H H 1 8.217 0.003 . 1 . 466 . . 51 ASN H . 19011 1 297 . 1 1 76 76 ASN CA C 13 52.876 0.065 . 1 . 465 . . 51 ASN CA . 19011 1 298 . 1 1 76 76 ASN N N 15 112.972 0.009 . 1 . 467 . . 51 ASN N . 19011 1 299 . 1 1 77 77 HIS C C 13 174.816 0.060 . 1 . 468 . . 52 HIS C . 19011 1 300 . 1 1 77 77 HIS CA C 13 56.348 0.065 . 1 . 471 . . 52 HIS CA . 19011 1 301 . 1 1 77 77 HIS CB C 13 30.054 0.200 . 1 . 472 . . 52 HIS CB . 19011 1 302 . 1 1 78 78 VAL H H 1 7.425 0.005 . 1 . 478 . . 53 VAL H . 19011 1 303 . 1 1 78 78 VAL C C 13 175.566 0.060 . 1 . 473 . . 53 VAL C . 19011 1 304 . 1 1 78 78 VAL CA C 13 59.010 0.065 . 1 . 474 . . 53 VAL CA . 19011 1 305 . 1 1 78 78 VAL CB C 13 35.128 0.200 . 1 . 477 . . 53 VAL CB . 19011 1 306 . 1 1 78 78 VAL N N 15 113.323 0.062 . 1 . 479 . . 53 VAL N . 19011 1 307 . 1 1 79 79 ASN H H 1 8.637 0.005 . 1 . 485 . . 54 ASN H . 19011 1 308 . 1 1 79 79 ASN C C 13 175.168 0.060 . 1 . 480 . . 54 ASN C . 19011 1 309 . 1 1 79 79 ASN CA C 13 54.363 0.065 . 1 . 483 . . 54 ASN CA . 19011 1 310 . 1 1 79 79 ASN CB C 13 38.907 0.200 . 1 . 484 . . 54 ASN CB . 19011 1 311 . 1 1 79 79 ASN N N 15 120.638 0.018 . 1 . 488 . . 54 ASN N . 19011 1 312 . 1 1 80 80 VAL H H 1 8.066 0.01 . 1 . 491 . . 55 VAL H . 19011 1 313 . 1 1 80 80 VAL C C 13 175.989 0.060 . 1 . 489 . . 55 VAL C . 19011 1 314 . 1 1 80 80 VAL CA C 13 59.666 0.065 . 1 . 490 . . 55 VAL CA . 19011 1 315 . 1 1 80 80 VAL N N 15 125.592 0.009 . 1 . 492 . . 55 VAL N . 19011 1 316 . 1 1 81 81 PRO C C 13 175.75 0.060 . 1 . 496 . . 56 PRO C . 19011 1 317 . 1 1 81 81 PRO CA C 13 62.030 0.065 . 1 . 497 . . 56 PRO CA . 19011 1 318 . 1 1 81 81 PRO CB C 13 32.497 0.200 . 1 . 498 . . 56 PRO CB . 19011 1 319 . 1 1 82 82 GLU H H 1 9.292 0.004 . 1 . 504 . . 57 GLU H . 19011 1 320 . 1 1 82 82 GLU C C 13 175.398 0.060 . 1 . 499 . . 57 GLU C . 19011 1 321 . 1 1 82 82 GLU CA C 13 54.395 0.065 . 1 . 502 . . 57 GLU CA . 19011 1 322 . 1 1 82 82 GLU CB C 13 32.335 0.200 . 1 . 503 . . 57 GLU CB . 19011 1 323 . 1 1 82 82 GLU N N 15 121.109 0.049 . 1 . 505 . . 57 GLU N . 19011 1 324 . 1 1 83 83 CYS H H 1 7.742 0.002 . 1 . 509 . . 58 CYS H . 19011 1 325 . 1 1 83 83 CYS C C 13 174.246 0.060 . 1 . 506 . . 58 CYS C . 19011 1 326 . 1 1 83 83 CYS CA C 13 57.499 0.065 . 1 . 507 . . 58 CYS CA . 19011 1 327 . 1 1 83 83 CYS CB C 13 25.130 0.200 . 1 . 508 . . 58 CYS CB . 19011 1 328 . 1 1 83 83 CYS N N 15 118.824 0.042 . 1 . 512 . . 58 CYS N . 19011 1 329 . 1 1 84 84 ALA H H 1 7.019 0.002 . 1 . 519 . . 59 ALA H . 19011 1 330 . 1 1 84 84 ALA C C 13 177.051 0.060 . 1 . 513 . . 59 ALA C . 19011 1 331 . 1 1 84 84 ALA CA C 13 51.551 0.065 . 1 . 514 . . 59 ALA CA . 19011 1 332 . 1 1 84 84 ALA CB C 13 22.337 0.200 . 1 . 515 . . 59 ALA CB . 19011 1 333 . 1 1 84 84 ALA N N 15 122.665 0.09 . 1 . 520 . . 59 ALA N . 19011 1 334 . 1 1 85 85 PHE H H 1 8.740 0.004 . 1 . 524 . . 60 PHE H . 19011 1 335 . 1 1 85 85 PHE C C 13 173.531 0.060 . 1 . 521 . . 60 PHE C . 19011 1 336 . 1 1 85 85 PHE CA C 13 59.355 0.065 . 1 . 522 . . 60 PHE CA . 19011 1 337 . 1 1 85 85 PHE CB C 13 44.030 0.200 . 1 . 523 . . 60 PHE CB . 19011 1 338 . 1 1 85 85 PHE N N 15 118.890 0.013 . 1 . 527 . . 60 PHE N . 19011 1 339 . 1 1 86 86 THR H H 1 7.336 0.005 . 1 . 534 . . 61 THR H . 19011 1 340 . 1 1 86 86 THR C C 13 172.426 0.060 . 1 . 528 . . 61 THR C . 19011 1 341 . 1 1 86 86 THR CA C 13 61.643 0.065 . 1 . 529 . . 61 THR CA . 19011 1 342 . 1 1 86 86 THR CB C 13 69.638 0.200 . 1 . 533 . . 61 THR CB . 19011 1 343 . 1 1 86 86 THR N N 15 124.747 0.029 . 1 . 535 . . 61 THR N . 19011 1 344 . 1 1 87 87 VAL H H 1 8.859 0.003 . 1 . 544 . . 62 VAL H . 19011 1 345 . 1 1 87 87 VAL C C 13 175.532 0.060 . 1 . 537 . . 62 VAL C . 19011 1 346 . 1 1 87 87 VAL CA C 13 61.752 0.065 . 1 . 540 . . 62 VAL CA . 19011 1 347 . 1 1 87 87 VAL CB C 13 32.104 0.200 . 1 . 543 . . 62 VAL CB . 19011 1 348 . 1 1 87 87 VAL N N 15 129.149 0.019 . 1 . 547 . . 62 VAL N . 19011 1 349 . 1 1 88 88 THR H H 1 7.786 0.008 . 1 . 552 . . 63 THR H . 19011 1 350 . 1 1 88 88 THR C C 13 173.68 0.060 . 1 . 548 . . 63 THR C . 19011 1 351 . 1 1 88 88 THR CA C 13 60.162 0.065 . 1 . 550 . . 63 THR CA . 19011 1 352 . 1 1 88 88 THR CB C 13 71.026 0.200 . 1 . 551 . . 63 THR CB . 19011 1 353 . 1 1 88 88 THR N N 15 116.567 0.033 . 1 . 553 . . 63 THR N . 19011 1 354 . 1 1 89 89 ASP H H 1 8.742 0.003 . 1 . 560 . . 64 ASP H . 19011 1 355 . 1 1 89 89 ASP C C 13 175.885 0.060 . 1 . 554 . . 64 ASP C . 19011 1 356 . 1 1 89 89 ASP CA C 13 55.571 0.065 . 1 . 558 . . 64 ASP CA . 19011 1 357 . 1 1 89 89 ASP CB C 13 39.143 0.200 . 1 . 559 . . 64 ASP CB . 19011 1 358 . 1 1 89 89 ASP N N 15 114.086 0.031 . 1 . 561 . . 64 ASP N . 19011 1 359 . 1 1 90 90 LEU H H 1 7.770 0.003 . 1 . 567 . . 65 LEU H . 19011 1 360 . 1 1 90 90 LEU C C 13 176.012 0.060 . 1 . 564 . . 65 LEU C . 19011 1 361 . 1 1 90 90 LEU CA C 13 53.424 0.065 . 1 . 565 . . 65 LEU CA . 19011 1 362 . 1 1 90 90 LEU N N 15 118.208 0.008 . 1 . 573 . . 65 LEU N . 19011 1 363 . 1 1 91 91 VAL H H 1 8.073 0.004 . 1 . 581 . . 66 VAL H . 19011 1 364 . 1 1 91 91 VAL C C 13 176.109 0.060 . 1 . 574 . . 66 VAL C . 19011 1 365 . 1 1 91 91 VAL CA C 13 61.742 0.025 . 1 . 575 . . 66 VAL CA . 19011 1 366 . 1 1 91 91 VAL CB C 13 34.074 0.200 . 1 . 577 . . 66 VAL CB . 19011 1 367 . 1 1 91 91 VAL N N 15 119.948 0.04 . 1 . 582 . . 66 VAL N . 19011 1 368 . 1 1 92 92 GLU H H 1 8.361 0.006 . 1 . 585 . . 67 GLU H . 19011 1 369 . 1 1 92 92 GLU C C 13 178.657 0.060 . 1 . 583 . . 67 GLU C . 19011 1 370 . 1 1 92 92 GLU CA C 13 58.236 0.065 . 1 . 584 . . 67 GLU CA . 19011 1 371 . 1 1 92 92 GLU N N 15 129.854 0.025 . 1 . 589 . . 67 GLU N . 19011 1 372 . 1 1 93 93 GLY H H 1 9.405 0.013 . 1 . 593 . . 68 GLY H . 19011 1 373 . 1 1 93 93 GLY C C 13 174.717 0.060 . 1 . 591 . . 68 GLY C . 19011 1 374 . 1 1 93 93 GLY CA C 13 45.221 0.065 . 1 . 592 . . 68 GLY CA . 19011 1 375 . 1 1 93 93 GLY N N 15 117.916 0.022 . 1 . 594 . . 68 GLY N . 19011 1 376 . 1 1 94 94 GLY H H 1 8.999 0.003 . 1 . 599 . . 69 GLY H . 19011 1 377 . 1 1 94 94 GLY C C 13 171.149 0.060 . 1 . 595 . . 69 GLY C . 19011 1 378 . 1 1 94 94 GLY CA C 13 45.321 0.065 . 1 . 596 . . 69 GLY CA . 19011 1 379 . 1 1 94 94 GLY N N 15 111.587 0.019 . 1 . 600 . . 69 GLY N . 19011 1 380 . 1 1 95 95 LYS H H 1 7.169 0.005 . 1 . 607 . . 70 LYS H . 19011 1 381 . 1 1 95 95 LYS C C 13 174.179 0.060 . 1 . 601 . . 70 LYS C . 19011 1 382 . 1 1 95 95 LYS CA C 13 54.470 0.065 . 1 . 605 . . 70 LYS CA . 19011 1 383 . 1 1 95 95 LYS CB C 13 32.844 0.200 . 1 . 606 . . 70 LYS CB . 19011 1 384 . 1 1 95 95 LYS N N 15 119.890 0.019 . 1 . 608 . . 70 LYS N . 19011 1 385 . 1 1 96 96 TYR H H 1 8.529 0.003 . 1 . 614 . . 71 TYR H . 19011 1 386 . 1 1 96 96 TYR C C 13 175.931 0.060 . 1 . 609 . . 71 TYR C . 19011 1 387 . 1 1 96 96 TYR CA C 13 51.423 0.065 . 1 . 612 . . 71 TYR CA . 19011 1 388 . 1 1 96 96 TYR CB C 13 38.813 0.200 . 1 . 613 . . 71 TYR CB . 19011 1 389 . 1 1 96 96 TYR N N 15 127.363 0.085 . 1 . 617 . . 71 TYR N . 19011 1 390 . 1 1 97 97 GLU H H 1 7.655 0.007 . 1 . 619 . . 72 GLU H . 19011 1 391 . 1 1 97 97 GLU CA C 13 56.702 0.065 . 1 . 618 . . 72 GLU CA . 19011 1 392 . 1 1 97 97 GLU N N 15 126.835 0.014 . 1 . 620 . . 72 GLU N . 19011 1 393 . 1 1 98 98 PHE C C 13 174.664 0.060 . 1 . 623 . . 73 PHE C . 19011 1 394 . 1 1 98 98 PHE CA C 13 56.989 0.065 . 1 . 624 . . 73 PHE CA . 19011 1 395 . 1 1 98 98 PHE CB C 13 44.384 0.200 . 1 . 625 . . 73 PHE CB . 19011 1 396 . 1 1 99 99 ARG H H 1 9.134 0.004 . 1 . 631 . . 74 ARG H . 19011 1 397 . 1 1 99 99 ARG C C 13 171.636 0.060 . 1 . 626 . . 74 ARG C . 19011 1 398 . 1 1 99 99 ARG CA C 13 55.313 0.01 . 1 . 629 . . 74 ARG CA . 19011 1 399 . 1 1 99 99 ARG CB C 13 31.122 0.200 . 1 . 630 . . 74 ARG CB . 19011 1 400 . 1 1 99 99 ARG N N 15 117.240 0.041 . 1 . 632 . . 74 ARG N . 19011 1 401 . 1 1 100 100 ILE H H 1 8.507 0.004 . 1 . 638 . . 75 ILE H . 19011 1 402 . 1 1 100 100 ILE C C 13 176.655 0.060 . 1 . 635 . . 75 ILE C . 19011 1 403 . 1 1 100 100 ILE CA C 13 57.737 0.017 . 1 . 636 . . 75 ILE CA . 19011 1 404 . 1 1 100 100 ILE CB C 13 39.264 0.200 . 1 . 637 . . 75 ILE CB . 19011 1 405 . 1 1 100 100 ILE N N 15 120.234 0.004 . 1 . 641 . . 75 ILE N . 19011 1 406 . 1 1 101 101 ARG H H 1 9.113 0.004 . 1 . 644 . . 76 ARG H . 19011 1 407 . 1 1 101 101 ARG C C 13 174.833 0.060 . 1 . 642 . . 76 ARG C . 19011 1 408 . 1 1 101 101 ARG CA C 13 54.308 0.046 . 1 . 643 . . 76 ARG CA . 19011 1 409 . 1 1 101 101 ARG N N 15 122.563 0.015 . 1 . 645 . . 76 ARG N . 19011 1 410 . 1 1 102 102 ALA H H 1 8.952 0.003 . 1 . 653 . . 77 ALA H . 19011 1 411 . 1 1 102 102 ALA C C 13 174.641 0.060 . 1 . 648 . . 77 ALA C . 19011 1 412 . 1 1 102 102 ALA CA C 13 50.375 0.065 . 1 . 649 . . 77 ALA CA . 19011 1 413 . 1 1 102 102 ALA CB C 13 23.913 0.200 . 1 . 652 . . 77 ALA CB . 19011 1 414 . 1 1 102 102 ALA N N 15 124.417 0.009 . 1 . 655 . . 77 ALA N . 19011 1 415 . 1 1 103 103 LYS H H 1 8.084 0.002 . 1 . 660 . . 78 LYS H . 19011 1 416 . 1 1 103 103 LYS C C 13 175.964 0.060 . 1 . 657 . . 78 LYS C . 19011 1 417 . 1 1 103 103 LYS CA C 13 54.376 0.065 . 1 . 658 . . 78 LYS CA . 19011 1 418 . 1 1 103 103 LYS CB C 13 36.185 0.200 . 1 . 659 . . 78 LYS CB . 19011 1 419 . 1 1 103 103 LYS N N 15 119.680 0.008 . 1 . 661 . . 78 LYS N . 19011 1 420 . 1 1 104 104 ASN H H 1 7.904 0.006 . 1 . 672 . . 79 ASN H . 19011 1 421 . 1 1 104 104 ASN C C 13 175.836 0.060 . 1 . 663 . . 79 ASN C . 19011 1 422 . 1 1 104 104 ASN CA C 13 50.893 0.065 . 1 . 666 . . 79 ASN CA . 19011 1 423 . 1 1 104 104 ASN CB C 13 42.544 0.200 . 1 . 671 . . 79 ASN CB . 19011 1 424 . 1 1 104 104 ASN N N 15 119.718 0.076 . 1 . 673 . . 79 ASN N . 19011 1 425 . 1 1 105 105 THR H H 1 8.443 0.007 . 1 . 679 . . 80 THR H . 19011 1 426 . 1 1 105 105 THR C C 13 175.649 0.060 . 1 . 674 . . 80 THR C . 19011 1 427 . 1 1 105 105 THR CA C 13 64.576 0.065 . 1 . 675 . . 80 THR CA . 19011 1 428 . 1 1 105 105 THR CB C 13 69.285 0.200 . 1 . 676 . . 80 THR CB . 19011 1 429 . 1 1 105 105 THR N N 15 110.707 0.023 . 1 . 684 . . 80 THR N . 19011 1 430 . 1 1 106 106 ALA H H 1 7.008 0.006 . 1 . 689 . . 81 ALA H . 19011 1 431 . 1 1 106 106 ALA C C 13 177.781 0.060 . 1 . 685 . . 81 ALA C . 19011 1 432 . 1 1 106 106 ALA CA C 13 51.777 0.065 . 1 . 686 . . 81 ALA CA . 19011 1 433 . 1 1 106 106 ALA CB C 13 17.421 0.200 . 1 . 688 . . 81 ALA CB . 19011 1 434 . 1 1 106 106 ALA N N 15 123.067 0.008 . 1 . 690 . . 81 ALA N . 19011 1 435 . 1 1 107 107 GLY H H 1 8.017 0.004 . 1 . 696 . . 82 GLY H . 19011 1 436 . 1 1 107 107 GLY C C 13 174.14 0.060 . 1 . 691 . . 82 GLY C . 19011 1 437 . 1 1 107 107 GLY CA C 13 44.687 0.065 . 1 . 695 . . 82 GLY CA . 19011 1 438 . 1 1 107 107 GLY N N 15 106.927 0.01 . 1 . 697 . . 82 GLY N . 19011 1 439 . 1 1 108 108 ALA H H 1 7.243 0.006 . 1 . 703 . . 83 ALA H . 19011 1 440 . 1 1 108 108 ALA C C 13 175.92 0.060 . 1 . 698 . . 83 ALA C . 19011 1 441 . 1 1 108 108 ALA CA C 13 52.213 0.065 . 1 . 699 . . 83 ALA CA . 19011 1 442 . 1 1 108 108 ALA CB C 13 19.198 0.200 . 1 . 702 . . 83 ALA CB . 19011 1 443 . 1 1 108 108 ALA N N 15 124.055 0.018 . 1 . 704 . . 83 ALA N . 19011 1 444 . 1 1 109 109 ILE H H 1 7.931 0.004 . 1 . 708 . . 84 ILE H . 19011 1 445 . 1 1 109 109 ILE C C 13 177.455 0.060 . 1 . 705 . . 84 ILE C . 19011 1 446 . 1 1 109 109 ILE CA C 13 59.384 0.065 . 1 . 706 . . 84 ILE CA . 19011 1 447 . 1 1 109 109 ILE CB C 13 40.772 0.200 . 1 . 707 . . 84 ILE CB . 19011 1 448 . 1 1 109 109 ILE N N 15 119.797 0.024 . 1 . 709 . . 84 ILE N . 19011 1 449 . 1 1 110 110 SER H H 1 9.393 0.003 . 1 . 713 . . 85 SER H . 19011 1 450 . 1 1 110 110 SER C C 13 174.505 0.060 . 1 . 710 . . 85 SER C . 19011 1 451 . 1 1 110 110 SER CA C 13 58.776 0.065 . 1 . 711 . . 85 SER CA . 19011 1 452 . 1 1 110 110 SER CB C 13 67.012 0.200 . 1 . 712 . . 85 SER CB . 19011 1 453 . 1 1 110 110 SER N N 15 124.899 0.019 . 1 . 714 . . 85 SER N . 19011 1 454 . 1 1 111 111 ALA H H 1 8.742 0.005 . 1 . 717 . . 86 ALA H . 19011 1 455 . 1 1 111 111 ALA C C 13 175.465 0.060 . 1 . 715 . . 86 ALA C . 19011 1 456 . 1 1 111 111 ALA CA C 13 51.346 0.065 . 1 . 716 . . 86 ALA CA . 19011 1 457 . 1 1 111 111 ALA N N 15 122.904 0.046 . 1 . 718 . . 86 ALA N . 19011 1 458 . 1 1 112 112 PRO C C 13 177.393 0.060 . 1 . 719 . . 87 PRO C . 19011 1 459 . 1 1 112 112 PRO CA C 13 62.307 0.065 . 1 . 720 . . 87 PRO CA . 19011 1 460 . 1 1 112 112 PRO CB C 13 31.000 0.200 . 1 . 721 . . 87 PRO CB . 19011 1 461 . 1 1 113 113 SER H H 1 8.810 0.004 . 1 . 725 . . 88 SER H . 19011 1 462 . 1 1 113 113 SER C C 13 174.588 0.060 . 1 . 722 . . 88 SER C . 19011 1 463 . 1 1 113 113 SER CA C 13 58.125 0.065 . 1 . 723 . . 88 SER CA . 19011 1 464 . 1 1 113 113 SER CB C 13 67.348 0.200 . 1 . 724 . . 88 SER CB . 19011 1 465 . 1 1 113 113 SER N N 15 115.348 0.011 . 1 . 726 . . 88 SER N . 19011 1 466 . 1 1 114 114 GLU H H 1 8.545 0.004 . 1 . 732 . . 89 GLU H . 19011 1 467 . 1 1 114 114 GLU C C 13 177.412 0.060 . 1 . 727 . . 89 GLU C . 19011 1 468 . 1 1 114 114 GLU CA C 13 57.842 0.065 . 1 . 729 . . 89 GLU CA . 19011 1 469 . 1 1 114 114 GLU CB C 13 30.884 0.200 . 1 . 731 . . 89 GLU CB . 19011 1 470 . 1 1 114 114 GLU N N 15 119.799 0.025 . 1 . 734 . . 89 GLU N . 19011 1 471 . 1 1 115 115 SER H H 1 8.565 0.001 . 1 . 740 . . 90 SER H . 19011 1 472 . 1 1 115 115 SER C C 13 176.768 0.060 . 1 . 737 . . 90 SER C . 19011 1 473 . 1 1 115 115 SER CA C 13 57.475 0.032 . 1 . 738 . . 90 SER CA . 19011 1 474 . 1 1 115 115 SER CB C 13 65.838 0.200 . 1 . 739 . . 90 SER CB . 19011 1 475 . 1 1 115 115 SER N N 15 119.655 0.034 . 1 . 741 . . 90 SER N . 19011 1 476 . 1 1 116 116 THR H H 1 8.803 0.003 . 1 . 744 . . 91 THR H . 19011 1 477 . 1 1 116 116 THR C C 13 176.745 0.060 . 1 . 742 . . 91 THR C . 19011 1 478 . 1 1 116 116 THR CA C 13 63.047 0.065 . 1 . 743 . . 91 THR CA . 19011 1 479 . 1 1 116 116 THR N N 15 110.582 0.03 . 1 . 745 . . 91 THR N . 19011 1 480 . 1 1 117 117 GLU H H 1 8.778 0.004 . 1 . 750 . . 92 GLU H . 19011 1 481 . 1 1 117 117 GLU C C 13 176.183 0.060 . 1 . 747 . . 92 GLU C . 19011 1 482 . 1 1 117 117 GLU CA C 13 56.946 0.065 . 1 . 748 . . 92 GLU CA . 19011 1 483 . 1 1 117 117 GLU CB C 13 30.035 0.200 . 1 . 749 . . 92 GLU CB . 19011 1 484 . 1 1 117 117 GLU N N 15 118.541 0.025 . 1 . 751 . . 92 GLU N . 19011 1 485 . 1 1 118 118 THR H H 1 8.387 0.01 . 1 . 753 . . 93 THR H . 19011 1 486 . 1 1 118 118 THR CA C 13 64.962 0.065 . 1 . 752 . . 93 THR CA . 19011 1 487 . 1 1 118 118 THR N N 15 117.936 0.039 . 1 . 754 . . 93 THR N . 19011 1 488 . 1 1 120 120 ILE C C 13 177.492 0.060 . 1 . 755 . . 95 ILE C . 19011 1 489 . 1 1 120 120 ILE CA C 13 59.122 0.065 . 1 . 756 . . 95 ILE CA . 19011 1 490 . 1 1 121 121 CYS H H 1 8.139 0.011 . 1 . 759 . . 96 CYS H . 19011 1 491 . 1 1 121 121 CYS C C 13 174.836 0.060 . 1 . 757 . . 96 CYS C . 19011 1 492 . 1 1 121 121 CYS CA C 13 63.509 0.065 . 1 . 758 . . 96 CYS CA . 19011 1 493 . 1 1 121 121 CYS N N 15 126.557 0.067 . 1 . 760 . . 96 CYS N . 19011 1 494 . 1 1 122 122 LYS H H 1 7.002 0.005 . 1 . 764 . . 97 LYS H . 19011 1 495 . 1 1 122 122 LYS C C 13 174.521 0.060 . 1 . 761 . . 97 LYS C . 19011 1 496 . 1 1 122 122 LYS CA C 13 55.030 0.065 . 1 . 762 . . 97 LYS CA . 19011 1 497 . 1 1 122 122 LYS CB C 13 35.289 0.200 . 1 . 763 . . 97 LYS CB . 19011 1 498 . 1 1 122 122 LYS N N 15 124.980 0.02 . 1 . 765 . . 97 LYS N . 19011 1 499 . 1 1 123 123 ASP H H 1 8.724 0.008 . 1 . 769 . . 98 ASP H . 19011 1 500 . 1 1 123 123 ASP C C 13 176.777 0.060 . 1 . 766 . . 98 ASP C . 19011 1 501 . 1 1 123 123 ASP CA C 13 54.697 0.065 . 1 . 767 . . 98 ASP CA . 19011 1 502 . 1 1 123 123 ASP CB C 13 41.713 0.200 . 1 . 768 . . 98 ASP CB . 19011 1 503 . 1 1 123 123 ASP N N 15 121.456 0.033 . 1 . 770 . . 98 ASP N . 19011 1 504 . 1 1 124 124 GLU H H 1 8.533 0.006 . 1 . 774 . . 99 GLU H . 19011 1 505 . 1 1 124 124 GLU C C 13 176.487 0.060 . 1 . 771 . . 99 GLU C . 19011 1 506 . 1 1 124 124 GLU CA C 13 56.940 0.065 . 1 . 772 . . 99 GLU CA . 19011 1 507 . 1 1 124 124 GLU CB C 13 30.337 0.200 . 1 . 773 . . 99 GLU CB . 19011 1 508 . 1 1 124 124 GLU N N 15 122.640 0.031 . 1 . 775 . . 99 GLU N . 19011 1 509 . 1 1 125 125 TYR H H 1 8.185 0.002 . 1 . 779 . . 100 TYR H . 19011 1 510 . 1 1 125 125 TYR C C 13 175.587 0.060 . 1 . 776 . . 100 TYR C . 19011 1 511 . 1 1 125 125 TYR CA C 13 57.859 0.065 . 1 . 777 . . 100 TYR CA . 19011 1 512 . 1 1 125 125 TYR CB C 13 38.974 0.200 . 1 . 778 . . 100 TYR CB . 19011 1 513 . 1 1 125 125 TYR N N 15 121.861 0.035 . 1 . 780 . . 100 TYR N . 19011 1 514 . 1 1 126 126 GLU H H 1 8.067 0.006 . 1 . 784 . . 101 GLU H . 19011 1 515 . 1 1 126 126 GLU C C 13 175.329 0.060 . 1 . 781 . . 101 GLU C . 19011 1 516 . 1 1 126 126 GLU CA C 13 55.690 0.008 . 1 . 782 . . 101 GLU CA . 19011 1 517 . 1 1 126 126 GLU CB C 13 30.796 0.200 . 1 . 783 . . 101 GLU CB . 19011 1 518 . 1 1 126 126 GLU N N 15 124.624 0.037 . 1 . 786 . . 101 GLU N . 19011 1 519 . 1 1 127 127 ALA H H 1 8.250 0.009 . 1 . 789 . . 102 ALA H . 19011 1 520 . 1 1 127 127 ALA C C 13 175.833 0.060 . 1 . 787 . . 102 ALA C . 19011 1 521 . 1 1 127 127 ALA CA C 13 50.490 0.065 . 1 . 788 . . 102 ALA CA . 19011 1 522 . 1 1 127 127 ALA N N 15 128.051 0.075 . 1 . 790 . . 102 ALA N . 19011 1 523 . 1 1 128 128 PRO C C 13 177.337 0.060 . 1 . 791 . . 103 PRO C . 19011 1 524 . 1 1 128 128 PRO CA C 13 63.069 0.065 . 1 . 792 . . 103 PRO CA . 19011 1 525 . 1 1 128 128 PRO CB C 13 32.095 0.200 . 1 . 793 . . 103 PRO CB . 19011 1 526 . 1 1 129 129 THR H H 1 8.220 0.004 . 1 . 797 . . 104 THR H . 19011 1 527 . 1 1 129 129 THR C C 13 174.687 0.060 . 1 . 794 . . 104 THR C . 19011 1 528 . 1 1 129 129 THR CA C 13 62.194 0.035 . 1 . 795 . . 104 THR CA . 19011 1 529 . 1 1 129 129 THR CB C 13 69.716 0.200 . 1 . 796 . . 104 THR CB . 19011 1 530 . 1 1 129 129 THR N N 15 116.122 0.011 . 1 . 798 . . 104 THR N . 19011 1 531 . 1 1 130 130 ILE H H 1 8.101 0.002 . 1 . 802 . . 105 ILE H . 19011 1 532 . 1 1 130 130 ILE C C 13 175.96 0.060 . 1 . 799 . . 105 ILE C . 19011 1 533 . 1 1 130 130 ILE CA C 13 60.848 0.016 . 1 . 800 . . 105 ILE CA . 19011 1 534 . 1 1 130 130 ILE CB C 13 38.804 0.200 . 1 . 801 . . 105 ILE CB . 19011 1 535 . 1 1 130 130 ILE N N 15 124.798 0.004 . 1 . 803 . . 105 ILE N . 19011 1 536 . 1 1 131 131 VAL H H 1 8.226 0.004 . 1 . 807 . . 106 VAL H . 19011 1 537 . 1 1 131 131 VAL C C 13 176.061 0.060 . 1 . 804 . . 106 VAL C . 19011 1 538 . 1 1 131 131 VAL CA C 13 62.159 0.065 . 1 . 805 . . 106 VAL CA . 19011 1 539 . 1 1 131 131 VAL CB C 13 32.680 0.200 . 1 . 806 . . 106 VAL CB . 19011 1 540 . 1 1 131 131 VAL N N 15 126.471 0.015 . 1 . 808 . . 106 VAL N . 19011 1 541 . 1 1 132 132 LEU H H 1 8.313 0.006 . 1 . 813 . . 107 LEU H . 19011 1 542 . 1 1 132 132 LEU C C 13 177.114 0.060 . 1 . 810 . . 107 LEU C . 19011 1 543 . 1 1 132 132 LEU CA C 13 54.869 0.065 . 1 . 811 . . 107 LEU CA . 19011 1 544 . 1 1 132 132 LEU CB C 13 42.382 0.200 . 1 . 812 . . 107 LEU CB . 19011 1 545 . 1 1 132 132 LEU N N 15 128.105 0.005 . 1 . 814 . . 107 LEU N . 19011 1 546 . 1 1 133 133 ALA H H 1 8.207 0.003 . 1 . 818 . . 108 ALA H . 19011 1 547 . 1 1 133 133 ALA C C 13 177.718 0.060 . 1 . 815 . . 108 ALA C . 19011 1 548 . 1 1 133 133 ALA CA C 13 52.336 0.065 . 1 . 816 . . 108 ALA CA . 19011 1 549 . 1 1 133 133 ALA CB C 13 19.409 0.200 . 1 . 817 . . 108 ALA CB . 19011 1 550 . 1 1 133 133 ALA N N 15 125.678 0.026 . 1 . 819 . . 108 ALA N . 19011 1 551 . 1 1 134 134 GLU H H 1 8.282 0.004 . 1 . 821 . . 109 GLU H . 19011 1 552 . 1 1 134 134 GLU C C 13 175.894 0.060 . 1 . 820 . . 109 GLU C . 19011 1 553 . 1 1 134 134 GLU N N 15 121.163 0.013 . 1 . 822 . . 109 GLU N . 19011 1 stop_ save_