data_30048 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30048 _Entry.Title ; Solution structure of Ras Binding Domain (RBD) of B-Raf complexed with Rigosertib (Complex I) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-03-29 _Entry.Accession_date 2016-03-29 _Entry.Last_release_date 2016-06-20 _Entry.Original_release_date 2016-06-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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.ORCID _Entry_author.Entry_ID 1 K. Dutta K. . . . 30048 2 R. 'Vasquez-Del Carpio' . . . . 30048 3 A. Aggarwal A. K. . . 30048 4 E. Reddy E. P. . . 30048 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID MAPK . 30048 PI3K . 30048 'PROTEIN BINDING' . 30048 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30048 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 378 30048 '15N chemical shifts' 76 30048 '1H chemical shifts' 603 30048 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 . . 2016-06-20 . original BMRB . 30048 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30050 'Ras Binding Domain (RBD) of B-Raf' 30048 PDB 5J18 'BMRB Entry Tracking System' 30048 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30048 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.cell.2016.03.045 _Citation.PubMed_ID 27104980 _Citation.Full_citation . _Citation.Title ; A Small Molecule RAS-Mimetic Disrupts RAS Association with Effector Proteins to Block Signaling ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Cell _Citation.Journal_name_full . _Citation.Journal_volume 165 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1097-4172 _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 643 _Citation.Page_last 655 _Citation.Year 2016 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. Athuluri-Divakar S. K. . . 30048 1 2 R. 'Vasquez-Del Carpio' R. . . . 30048 1 3 K. Dutta K. . . . 30048 1 4 S. Baker S. J. . . 30048 1 5 S. Cosenza S. C. . . 30048 1 6 I. Basu I. . . . 30048 1 7 Y. Gupta Y. K. . . 30048 1 8 M. Reddy M. V. . . 30048 1 9 L. Ueno L. . . . 30048 1 10 J. Hart J. R. . . 30048 1 11 P. Vogt P. K. . . 30048 1 12 D. Mulholland D. . . . 30048 1 13 C. Guha C. . . . 30048 1 14 A. Aggarwal A. K. . . 30048 1 15 E. Reddy E. P. . . 30048 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30048 _Assembly.ID 1 _Assembly.Name 'Serine/threonine-protein kinase B-raf (E.C.2.7.11.1)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 entity_1 1 $entity_1 A A yes . . . . . . 30048 1 2 entity_2 2 $entity_6FS B A yes . . . . . . 30048 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30048 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GSLEVLFQGPSPQKPIVRVF LPNKQRTVVPARCGVTVRDS LKKALMMRGLIPECCAVYRI QDGEKKPIGWDTDISWLTGE ELHVEVLENVPL ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.7.11.1 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10311.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Proto-oncogene B-Raf' na 30048 1 p94 na 30048 1 'v-Raf murine sarcoma viral oncogene homolog B1' na 30048 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 1 141 GLY . 30048 1 2 142 SER . 30048 1 3 143 LEU . 30048 1 4 144 GLU . 30048 1 5 145 VAL . 30048 1 6 146 LEU . 30048 1 7 147 PHE . 30048 1 8 148 GLN . 30048 1 9 149 GLY . 30048 1 10 150 PRO . 30048 1 11 151 SER . 30048 1 12 152 PRO . 30048 1 13 153 GLN . 30048 1 14 154 LYS . 30048 1 15 155 PRO . 30048 1 16 156 ILE . 30048 1 17 157 VAL . 30048 1 18 158 ARG . 30048 1 19 159 VAL . 30048 1 20 160 PHE . 30048 1 21 161 LEU . 30048 1 22 162 PRO . 30048 1 23 163 ASN . 30048 1 24 164 LYS . 30048 1 25 165 GLN . 30048 1 26 166 ARG . 30048 1 27 167 THR . 30048 1 28 168 VAL . 30048 1 29 169 VAL . 30048 1 30 170 PRO . 30048 1 31 171 ALA . 30048 1 32 172 ARG . 30048 1 33 173 CYS . 30048 1 34 174 GLY . 30048 1 35 175 VAL . 30048 1 36 176 THR . 30048 1 37 177 VAL . 30048 1 38 178 ARG . 30048 1 39 179 ASP . 30048 1 40 180 SER . 30048 1 41 181 LEU . 30048 1 42 182 LYS . 30048 1 43 183 LYS . 30048 1 44 184 ALA . 30048 1 45 185 LEU . 30048 1 46 186 MET . 30048 1 47 187 MET . 30048 1 48 188 ARG . 30048 1 49 189 GLY . 30048 1 50 190 LEU . 30048 1 51 191 ILE . 30048 1 52 192 PRO . 30048 1 53 193 GLU . 30048 1 54 194 CYS . 30048 1 55 195 CYS . 30048 1 56 196 ALA . 30048 1 57 197 VAL . 30048 1 58 198 TYR . 30048 1 59 199 ARG . 30048 1 60 200 ILE . 30048 1 61 201 GLN . 30048 1 62 202 ASP . 30048 1 63 203 GLY . 30048 1 64 204 GLU . 30048 1 65 205 LYS . 30048 1 66 206 LYS . 30048 1 67 207 PRO . 30048 1 68 208 ILE . 30048 1 69 209 GLY . 30048 1 70 210 TRP . 30048 1 71 211 ASP . 30048 1 72 212 THR . 30048 1 73 213 ASP . 30048 1 74 214 ILE . 30048 1 75 215 SER . 30048 1 76 216 TRP . 30048 1 77 217 LEU . 30048 1 78 218 THR . 30048 1 79 219 GLY . 30048 1 80 220 GLU . 30048 1 81 221 GLU . 30048 1 82 222 LEU . 30048 1 83 223 HIS . 30048 1 84 224 VAL . 30048 1 85 225 GLU . 30048 1 86 226 VAL . 30048 1 87 227 LEU . 30048 1 88 228 GLU . 30048 1 89 229 ASN . 30048 1 90 230 VAL . 30048 1 91 231 PRO . 30048 1 92 232 LEU . 30048 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 . GLY 1 1 30048 1 . SER 2 2 30048 1 . LEU 3 3 30048 1 . GLU 4 4 30048 1 . VAL 5 5 30048 1 . LEU 6 6 30048 1 . PHE 7 7 30048 1 . GLN 8 8 30048 1 . GLY 9 9 30048 1 . PRO 10 10 30048 1 . SER 11 11 30048 1 . PRO 12 12 30048 1 . GLN 13 13 30048 1 . LYS 14 14 30048 1 . PRO 15 15 30048 1 . ILE 16 16 30048 1 . VAL 17 17 30048 1 . ARG 18 18 30048 1 . VAL 19 19 30048 1 . PHE 20 20 30048 1 . LEU 21 21 30048 1 . PRO 22 22 30048 1 . ASN 23 23 30048 1 . LYS 24 24 30048 1 . GLN 25 25 30048 1 . ARG 26 26 30048 1 . THR 27 27 30048 1 . VAL 28 28 30048 1 . VAL 29 29 30048 1 . PRO 30 30 30048 1 . ALA 31 31 30048 1 . ARG 32 32 30048 1 . CYS 33 33 30048 1 . GLY 34 34 30048 1 . VAL 35 35 30048 1 . THR 36 36 30048 1 . VAL 37 37 30048 1 . ARG 38 38 30048 1 . ASP 39 39 30048 1 . SER 40 40 30048 1 . LEU 41 41 30048 1 . LYS 42 42 30048 1 . LYS 43 43 30048 1 . ALA 44 44 30048 1 . LEU 45 45 30048 1 . MET 46 46 30048 1 . MET 47 47 30048 1 . ARG 48 48 30048 1 . GLY 49 49 30048 1 . LEU 50 50 30048 1 . ILE 51 51 30048 1 . PRO 52 52 30048 1 . GLU 53 53 30048 1 . CYS 54 54 30048 1 . CYS 55 55 30048 1 . ALA 56 56 30048 1 . VAL 57 57 30048 1 . TYR 58 58 30048 1 . ARG 59 59 30048 1 . ILE 60 60 30048 1 . GLN 61 61 30048 1 . ASP 62 62 30048 1 . GLY 63 63 30048 1 . GLU 64 64 30048 1 . LYS 65 65 30048 1 . LYS 66 66 30048 1 . PRO 67 67 30048 1 . ILE 68 68 30048 1 . GLY 69 69 30048 1 . TRP 70 70 30048 1 . ASP 71 71 30048 1 . THR 72 72 30048 1 . ASP 73 73 30048 1 . ILE 74 74 30048 1 . SER 75 75 30048 1 . TRP 76 76 30048 1 . LEU 77 77 30048 1 . THR 78 78 30048 1 . GLY 79 79 30048 1 . GLU 80 80 30048 1 . GLU 81 81 30048 1 . LEU 82 82 30048 1 . HIS 83 83 30048 1 . VAL 84 84 30048 1 . GLU 85 85 30048 1 . VAL 86 86 30048 1 . LEU 87 87 30048 1 . GLU 88 88 30048 1 . ASN 89 89 30048 1 . VAL 90 90 30048 1 . PRO 91 91 30048 1 . LEU 92 92 30048 1 stop_ save_ save_entity_6FS _Entity.Sf_category entity _Entity.Sf_framecode entity_6FS _Entity.Entry_ID 30048 _Entity.ID 2 _Entity.BMRB_code 6FS _Entity.Name entity_6FS _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 6FS _Entity.Nonpolymer_comp_label $chem_comp_6FS _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 451.490 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine BMRB 30048 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine BMRB 30048 2 6FS 'Three letter code' 30048 2 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 1 6FS $chem_comp_6FS 30048 2 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 30048 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'BRAF, BRAF1, RAFB1' . 30048 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 30048 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 469008 Escherichia coli 'BL21 DE3 pLysS' . . . . . . . . . 30048 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_6FS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_6FS _Chem_comp.Entry_ID 30048 _Chem_comp.ID 6FS _Chem_comp.Provenance PDB _Chem_comp.Name N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 6FS _Chem_comp.PDB_code 6FS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2016-04-29 _Chem_comp.Modified_date 2016-04-29 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 6FS _Chem_comp.Number_atoms_all 56 _Chem_comp.Number_atoms_nh 31 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+ ; _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 . _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 yes _Chem_comp.Formula 'C21 H25 N O8 S' _Chem_comp.Formula_weight 451.490 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5J2R _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 COc1cc(OC)c(C=C[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1 SMILES CACTVS 3.385 30048 6FS COc1cc(OC)c(\C=C\[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1 SMILES_CANONICAL CACTVS 3.385 30048 6FS COc1ccc(cc1NCC(=O)O)CS(=O)(=O)/C=C/c2c(cc(cc2OC)OC)OC SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.4 30048 6FS COc1ccc(cc1NCC(=O)O)CS(=O)(=O)C=Cc2c(cc(cc2OC)OC)OC SMILES 'OpenEye OEToolkits' 2.0.4 30048 6FS ; InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+ ; InChI InChI 1.03 30048 6FS OWBFCJROIKNMGD-BQYQJAHWSA-N InChIKey InChI 1.03 30048 6FS c1c(cc(c(c1OC)\C=C\S(Cc2ccc(c(c2)NCC(O)=O)OC)(=O)=O)OC)OC SMILES ACDLabs 12.01 30048 6FS 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 '2-[[2-methoxy-5-[[(~{E})-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]amino]ethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.4 30048 6FS N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine 'SYSTEMATIC NAME' ACDLabs 12.01 30048 6FS 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 C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . -11.739 . -10.304 . -4.349 . 6.079 0.917 -0.659 1 . 30048 6FS C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -10.775 . -11.067 . -5.016 . 4.786 1.239 -0.282 2 . 30048 6FS C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -9.424 . -10.748 . -4.927 . 3.956 0.255 0.268 3 . 30048 6FS C5 C5 C5 C4 . C . . N 0 . . . 1 yes no . . . . -9.993 . -8.876 . -3.488 . 5.735 -1.356 0.056 4 . 30048 6FS C6 C6 C6 C5 . C . . N 0 . . . 1 yes no . . . . -11.350 . -9.206 . -3.583 . 6.552 -0.377 -0.493 5 . 30048 6FS C7 C7 C7 C6 . C . . N 0 . . . 1 no no . . . . -11.723 . -7.385 . -2.196 . 8.243 -2.037 -0.672 6 . 30048 6FS C8 C8 C8 C7 . C . . N 0 . . . 1 no no . . . . -7.437 . -8.192 . -3.341 . 4.200 -3.317 1.104 7 . 30048 6FS C10 C10 C10 C8 . C . . N 0 . . . 1 no no . . . . -12.500 . -12.397 . -5.811 . 5.228 3.457 -1.012 8 . 30048 6FS C11 C11 C11 C9 . C . . N 0 . . . 1 no no . . . . -6.952 . -11.378 . -5.469 . 1.564 -0.166 0.265 9 . 30048 6FS C12 C12 C12 C10 . C . . N 0 . . . 1 no no . . . . -4.150 . -11.882 . -6.181 . -0.918 0.662 -0.805 10 . 30048 6FS C13 C13 C13 C11 . C . . N 0 . . . 1 yes no . . . . -4.852 . -9.638 . -6.870 . -2.688 2.341 -0.248 11 . 30048 6FS C14 C14 C14 C12 . C . . N 0 . . . 1 yes no . . . . -4.561 . -8.427 . -7.490 . -4.003 2.683 0.008 12 . 30048 6FS C15 C15 C15 C13 . C . . N 0 . . . 1 yes no . . . . -3.289 . -8.205 . -8.011 . -4.988 1.710 -0.008 13 . 30048 6FS C16 C16 C16 C14 . C . . N 0 . . . 1 yes no . . . . -2.316 . -9.180 . -7.901 . -4.651 0.386 -0.284 14 . 30048 6FS C19 C19 C19 C15 . C . . N 0 . . . 1 no no . . . . -4.018 . -6.118 . -8.708 . -6.554 3.421 0.518 15 . 30048 6FS C21 C21 C21 C16 . C . . N 0 . . . 1 no no . . . . 1.002 . -9.327 . -7.361 . -6.525 -2.849 -0.549 16 . 30048 6FS O7 O7 O7 O1 . O . . N 0 . . . 1 no no . . . . 0.909 . -9.822 . -6.216 . -6.438 -4.167 -0.786 17 . 30048 6FS S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . -5.904 . -12.350 . -6.476 . -0.083 0.235 0.747 18 . 30048 6FS C18 C18 C18 C17 . C . . N 0 . . . 1 yes no . . . . -3.870 . -10.630 . -6.759 . -2.352 1.028 -0.521 19 . 30048 6FS O8 O8 O8 O2 . O . . N 0 . . . 1 no no . . . . 1.825 . -8.463 . -7.725 . -7.596 -2.348 -0.303 20 . 30048 6FS O4 O4 O4 O3 . O . . N 0 . . . 1 no no . . . . -6.112 . -13.842 . -6.168 . -0.600 -0.980 1.273 21 . 30048 6FS O3 O3 O3 O4 . O . . N 0 . . . 1 no no . . . . -11.087 . -12.157 . -5.788 . 4.325 2.506 -0.445 22 . 30048 6FS O6 O6 O6 O5 . O . . N 0 . . . 1 no no . . . . -2.926 . -7.049 . -8.656 . -6.282 2.045 0.244 23 . 30048 6FS C17 C17 C17 C18 . C . . N 0 . . . 1 yes no . . . . -2.596 . -10.393 . -7.268 . -3.329 0.050 -0.539 24 . 30048 6FS C9 C9 C9 C19 . C . . N 0 . . . 1 no no . . . . -8.476 . -11.549 . -5.586 . 2.576 0.590 0.672 25 . 30048 6FS O1 O1 O1 O6 . O . . N 0 . . . 1 no no . . . . -12.309 . -8.469 . -2.932 . 7.820 -0.687 -0.870 26 . 30048 6FS C4 C4 C4 C20 . C . . N 0 . . . 1 yes no . . . . -9.043 . -9.643 . -4.161 . 4.439 -1.049 0.433 27 . 30048 6FS C20 C20 C20 C21 . C . . N 0 . . . 1 no no . . . . 0.013 . -9.817 . -8.413 . -5.285 -1.993 -0.591 28 . 30048 6FS O5 O5 O5 O7 . O . . N 0 . . . 1 no no . . . . -6.256 . -12.095 . -7.950 . 0.062 1.386 1.568 29 . 30048 6FS N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -1.129 . -8.892 . -8.441 . -5.642 -0.602 -0.302 30 . 30048 6FS O2 O2 O2 O8 . O . . N 0 . . . 1 no no . . . . -7.717 . -9.334 . -4.151 . 3.640 -2.009 0.965 31 . 30048 6FS H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -12.784 . -10.565 . -4.427 . 6.719 1.674 -1.087 32 . 30048 6FS H5 H5 H5 H2 . H . . N 0 . . . 1 no no . . . . -9.683 . -8.029 . -2.894 . 6.110 -2.361 0.183 33 . 30048 6FS H72 H72 H72 H3 . H . . N 0 . . . 1 no no . . . . -12.515 . -6.816 . -1.688 . 8.184 -2.284 0.388 34 . 30048 6FS H71 H71 H71 H4 . H . . N 0 . . . 1 no no . . . . -11.022 . -7.786 . -1.449 . 7.597 -2.708 -1.238 35 . 30048 6FS H73 H73 H73 H5 . H . . N 0 . . . 1 no no . . . . -11.182 . -6.723 . -2.888 . 9.272 -2.149 -1.014 36 . 30048 6FS H82 H82 H82 H6 . H . . N 0 . . . 1 no no . . . . -6.358 . -7.982 . -3.364 . 3.459 -3.986 1.541 37 . 30048 6FS H81 H81 H81 H7 . H . . N 0 . . . 1 no no . . . . -7.988 . -7.323 . -3.730 . 4.495 -3.691 0.123 38 . 30048 6FS H83 H83 H83 H8 . H . . N 0 . . . 1 no no . . . . -7.750 . -8.391 . -2.305 . 5.075 -3.270 1.753 39 . 30048 6FS H10 H10 H10 H9 . H . . N 0 . . . 1 no no . . . . -12.713 . -13.276 . -6.438 . 4.735 4.426 -1.086 40 . 30048 6FS H9M H9M H9M H10 . H . . N 0 . . . 1 no no . . . . -12.857 . -12.582 . -4.787 . 6.109 3.546 -0.376 41 . 30048 6FS H9L H9L H9L H11 . H . . N 0 . . . 1 no no . . . . -13.014 . -11.518 . -6.226 . 5.529 3.125 -2.006 42 . 30048 6FS H11 H11 H11 H12 . H . . N 0 . . . 1 no no . . . . -6.534 . -10.666 . -4.773 . 1.749 -1.026 -0.361 43 . 30048 6FS H9N H9N H9N H13 . H . . N 0 . . . 1 no no . . . . -3.492 . -12.642 . -6.628 . -0.412 1.509 -1.269 44 . 30048 6FS H12 H12 H12 H14 . H . . N 0 . . . 1 no no . . . . -3.967 . -11.830 . -5.098 . -0.888 -0.193 -1.481 45 . 30048 6FS H13 H13 H13 H15 . H . . N 0 . . . 1 no no . . . . -5.841 . -9.814 . -6.472 . -1.922 3.102 -0.238 46 . 30048 6FS H14 H14 H14 H16 . H . . N 0 . . . 1 no no . . . . -5.319 . -7.662 . -7.567 . -4.262 3.709 0.222 47 . 30048 6FS H9P H9P H9P H17 . H . . N 0 . . . 1 no no . . . . -3.697 . -5.204 . -9.229 . -5.994 3.733 1.399 48 . 30048 6FS H19 H19 H19 H18 . H . . N 0 . . . 1 no no . . . . -4.861 . -6.572 . -9.249 . -6.255 4.028 -0.337 49 . 30048 6FS H9O H9O H9O H19 . H . . N 0 . . . 1 no no . . . . -4.333 . -5.865 . -7.685 . -7.621 3.551 0.701 50 . 30048 6FS H2 H2 H2 H20 . H . . N 0 . . . 1 no no . . . . 1.569 . -9.438 . -5.650 . -7.260 -4.675 -0.748 51 . 30048 6FS H17 H17 H17 H21 . H . . N 0 . . . 1 no no . . . . -1.827 . -11.145 . -7.174 . -3.064 -0.975 -0.753 52 . 30048 6FS H9 H9 H9 H22 . H . . N 0 . . . 1 no no . . . . -8.844 . -12.342 . -6.220 . 2.391 1.450 1.298 53 . 30048 6FS H9Q H9Q H9Q H23 . H . . N 0 . . . 1 no no . . . . -0.334 . -10.828 . -8.154 . -4.573 -2.348 0.154 54 . 30048 6FS H20 H20 H20 H24 . H . . N 0 . . . 1 no no . . . . 0.499 . -9.837 . -9.399 . -4.835 -2.053 -1.582 55 . 30048 6FS H15 H15 H15 H25 . H . . N 0 . . . 1 no no . . . . -0.817 . -8.056 . -7.989 . -6.566 -0.365 -0.122 56 . 30048 6FS 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 C19 O6 no N 1 . 30048 6FS 2 . SING O6 C15 no N 2 . 30048 6FS 3 . SING N1 C20 no N 3 . 30048 6FS 4 . SING N1 C16 no N 4 . 30048 6FS 5 . SING C20 C21 no N 5 . 30048 6FS 6 . DOUB C15 C16 yes N 6 . 30048 6FS 7 . SING C15 C14 yes N 7 . 30048 6FS 8 . DOUB O5 S1 no N 8 . 30048 6FS 9 . SING C16 C17 yes N 9 . 30048 6FS 10 . DOUB O8 C21 no N 10 . 30048 6FS 11 . DOUB C14 C13 yes N 11 . 30048 6FS 12 . SING C21 O7 no N 12 . 30048 6FS 13 . DOUB C17 C18 yes N 13 . 30048 6FS 14 . SING C13 C18 yes N 14 . 30048 6FS 15 . SING C18 C12 no N 15 . 30048 6FS 16 . SING S1 C12 no N 16 . 30048 6FS 17 . DOUB S1 O4 no N 17 . 30048 6FS 18 . SING S1 C11 no N 18 . 30048 6FS 19 . SING C10 O3 no N 19 . 30048 6FS 20 . SING O3 C2 no N 20 . 30048 6FS 21 . DOUB C9 C11 no E 21 . 30048 6FS 22 . SING C9 C3 no N 22 . 30048 6FS 23 . DOUB C2 C3 yes N 23 . 30048 6FS 24 . SING C2 C1 yes N 24 . 30048 6FS 25 . SING C3 C4 yes N 25 . 30048 6FS 26 . DOUB C1 C6 yes N 26 . 30048 6FS 27 . SING C4 O2 no N 27 . 30048 6FS 28 . DOUB C4 C5 yes N 28 . 30048 6FS 29 . SING O2 C8 no N 29 . 30048 6FS 30 . SING C6 C5 yes N 30 . 30048 6FS 31 . SING C6 O1 no N 31 . 30048 6FS 32 . SING O1 C7 no N 32 . 30048 6FS 33 . SING C1 H1 no N 33 . 30048 6FS 34 . SING C5 H5 no N 34 . 30048 6FS 35 . SING C7 H72 no N 35 . 30048 6FS 36 . SING C7 H71 no N 36 . 30048 6FS 37 . SING C7 H73 no N 37 . 30048 6FS 38 . SING C8 H82 no N 38 . 30048 6FS 39 . SING C8 H81 no N 39 . 30048 6FS 40 . SING C8 H83 no N 40 . 30048 6FS 41 . SING C10 H10 no N 41 . 30048 6FS 42 . SING C10 H9M no N 42 . 30048 6FS 43 . SING C10 H9L no N 43 . 30048 6FS 44 . SING C11 H11 no N 44 . 30048 6FS 45 . SING C12 H9N no N 45 . 30048 6FS 46 . SING C12 H12 no N 46 . 30048 6FS 47 . SING C13 H13 no N 47 . 30048 6FS 48 . SING C14 H14 no N 48 . 30048 6FS 49 . SING C19 H9P no N 49 . 30048 6FS 50 . SING C19 H19 no N 50 . 30048 6FS 51 . SING C19 H9O no N 51 . 30048 6FS 52 . SING O7 H2 no N 52 . 30048 6FS 53 . SING C17 H17 no N 53 . 30048 6FS 54 . SING C9 H9 no N 54 . 30048 6FS 55 . SING C20 H9Q no N 55 . 30048 6FS 56 . SING C20 H20 no N 56 . 30048 6FS 57 . SING N1 H15 no N 57 . 30048 6FS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30048 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '200 uM [U-99% 13C; U-99% 15N] B-RAF-RBD:Rigosertib Complex I, 90% H2O/10% D2O' _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 'B-RAF-RBD:Rigosertib Complex I' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 200 . . uM . . . . 30048 1 2 '6FS ligand' '[U-99% 13C; U-99% 15N]' . . 2 $entity_6FS . . 200 . . uM . . . . 30048 1 3 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 30048 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30048 _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 'ionic strength' 200 . mM 30048 1 pH 7.4 . pH 30048 1 pressure 1 . atm 30048 1 temperature 298 . K 30048 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30048 _Software.ID 1 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30048 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30048 1 'structure calculation' 30048 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30048 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30048 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30048 2 'peak picking' 30048 2 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 30048 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30048 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 30048 _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 Avance . 800 . . . 30048 1 2 NMR_spectrometer_2 Bruker Avance . 900 . . . 30048 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 30048 _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' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30048 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30048 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30048 1 4 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30048 1 5 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30048 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30048 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30048 1 H 1 water protons . . . . ppm 4.75 internal direct 1.0 . . . . . 30048 1 N 15 water protons . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30048 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30048 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.6 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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' . . . 30048 1 2 '2D 1H-13C HSQC' . . . 30048 1 3 '3D 1H-15N NOESY' . . . 30048 1 4 '3D 1H-13C NOESY aliphatic' . . . 30048 1 5 '3D 1H-13C NOESY aromatic' . . . 30048 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 30048 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 10 10 PRO HA H 1 4.5377 0.03 . 1 . . . A 150 PRO HA . 30048 1 2 . 1 1 10 10 PRO HB2 H 1 2.3110 0.03 . 2 . . . A 150 PRO HB2 . 30048 1 3 . 1 1 10 10 PRO HB3 H 1 1.9798 0.03 . 2 . . . A 150 PRO HB3 . 30048 1 4 . 1 1 10 10 PRO HD2 H 1 3.5800 0.03 . 2 . . . A 150 PRO HD2 . 30048 1 5 . 1 1 10 10 PRO CA C 13 63.0233 0.6 . 1 . . . A 150 PRO CA . 30048 1 6 . 1 1 11 11 SER HA H 1 4.7740 0.03 . 1 . . . A 151 SER HA . 30048 1 7 . 1 1 11 11 SER HB2 H 1 3.8390 0.03 . 2 . . . A 151 SER HB2 . 30048 1 8 . 1 1 11 11 SER HB3 H 1 3.7420 0.03 . 2 . . . A 151 SER HB3 . 30048 1 9 . 1 1 11 11 SER CA C 13 56.4150 0.6 . 1 . . . A 151 SER CA . 30048 1 10 . 1 1 12 12 PRO HA H 1 4.4520 0.03 . 1 . 22049 . A 152 PRO HA . 30048 1 11 . 1 1 12 12 PRO HB2 H 1 2.3120 0.03 . 2 . 22052 . A 152 PRO HB2 . 30048 1 12 . 1 1 12 12 PRO HB3 H 1 1.9130 0.03 . 2 . 22055 . A 152 PRO HB3 . 30048 1 13 . 1 1 12 12 PRO HG2 H 1 2.0360 0.03 . 2 . 24521 . A 152 PRO HG2 . 30048 1 14 . 1 1 12 12 PRO HG3 H 1 2.0360 0.03 . 2 . 24521 . A 152 PRO HG3 . 30048 1 15 . 1 1 12 12 PRO HD2 H 1 3.8390 0.03 . 2 . 24536 . A 152 PRO HD2 . 30048 1 16 . 1 1 12 12 PRO HD3 H 1 3.7250 0.03 . 2 . 24518 . A 152 PRO HD3 . 30048 1 17 . 1 1 12 12 PRO C C 13 176.8381 0.6 . 1 . 19749 . A 152 PRO C . 30048 1 18 . 1 1 12 12 PRO CA C 13 63.3106 0.6 . 1 . 19194 . A 152 PRO CA . 30048 1 19 . 1 1 12 12 PRO CB C 13 32.1820 0.6 . 1 . 17253 . A 152 PRO CB . 30048 1 20 . 1 1 12 12 PRO CG C 13 27.5740 0.6 . 1 . 25151 . A 152 PRO CG . 30048 1 21 . 1 1 12 12 PRO CD C 13 50.8920 0.6 . 1 . 21140 . A 152 PRO CD . 30048 1 22 . 1 1 13 13 GLN H H 1 8.4254 0.03 . 1 . 19193 . A 153 GLN H . 30048 1 23 . 1 1 13 13 GLN HA H 1 4.3000 0.03 . 1 . 21746 . A 153 GLN HA . 30048 1 24 . 1 1 13 13 GLN HB2 H 1 2.0810 0.03 . 2 . 21749 . A 153 GLN HB2 . 30048 1 25 . 1 1 13 13 GLN HB3 H 1 1.9720 0.03 . 2 . 21752 . A 153 GLN HB3 . 30048 1 26 . 1 1 13 13 GLN HG2 H 1 2.3890 0.03 . 2 . 24089 . A 153 GLN HG2 . 30048 1 27 . 1 1 13 13 GLN HG3 H 1 2.3890 0.03 . 2 . 24089 . A 153 GLN HG3 . 30048 1 28 . 1 1 13 13 GLN C C 13 175.8860 0.6 . 1 . 18777 . A 153 GLN C . 30048 1 29 . 1 1 13 13 GLN CA C 13 55.7754 0.6 . 1 . 18333 . A 153 GLN CA . 30048 1 30 . 1 1 13 13 GLN CB C 13 29.7226 0.6 . 1 . 17913 . A 153 GLN CB . 30048 1 31 . 1 1 13 13 GLN CG C 13 33.9390 0.6 . 1 . 20807 . A 153 GLN CG . 30048 1 32 . 1 1 13 13 GLN N N 15 120.8409 0.3 . 1 . 19195 . A 153 GLN N . 30048 1 33 . 1 1 14 14 LYS H H 1 8.3387 0.03 . 1 . 19067 . A 154 LYS H . 30048 1 34 . 1 1 14 14 LYS HA H 1 4.5800 0.03 . 1 . . . A 154 LYS HA . 30048 1 35 . 1 1 14 14 LYS HB2 H 1 1.8390 0.03 . 2 . . . A 154 LYS HB2 . 30048 1 36 . 1 1 14 14 LYS HB3 H 1 1.7040 0.03 . 2 . . . A 154 LYS HB3 . 30048 1 37 . 1 1 14 14 LYS HG2 H 1 1.5160 0.03 . 2 . . . A 154 LYS HG2 . 30048 1 38 . 1 1 14 14 LYS HG3 H 1 1.4090 0.03 . 2 . . . A 154 LYS HG3 . 30048 1 39 . 1 1 14 14 LYS HD2 H 1 1.6960 0.03 . 2 . . . A 154 LYS HD2 . 30048 1 40 . 1 1 14 14 LYS HD3 H 1 1.6960 0.03 . 2 . . . A 154 LYS HD3 . 30048 1 41 . 1 1 14 14 LYS HE2 H 1 2.9790 0.03 . 2 . . . A 154 LYS HE2 . 30048 1 42 . 1 1 14 14 LYS C C 13 174.7464 0.6 . 1 . 18666 . A 154 LYS C . 30048 1 43 . 1 1 14 14 LYS CA C 13 54.3284 0.6 . 1 . 17658 . A 154 LYS CA . 30048 1 44 . 1 1 14 14 LYS CB C 13 32.3484 0.6 . 1 . 17661 . A 154 LYS CB . 30048 1 45 . 1 1 14 14 LYS CG C 13 24.5420 0.6 . 1 . . . A 154 LYS CG . 30048 1 46 . 1 1 14 14 LYS CD C 13 28.9500 0.6 . 1 . . . A 154 LYS CD . 30048 1 47 . 1 1 14 14 LYS CE C 13 41.9300 0.6 . 1 . . . A 154 LYS CE . 30048 1 48 . 1 1 14 14 LYS N N 15 124.1354 0.3 . 1 . 19069 . A 154 LYS N . 30048 1 49 . 1 1 15 15 PRO HA H 1 4.6030 0.03 . 1 . 22109 . A 155 PRO HA . 30048 1 50 . 1 1 15 15 PRO HB2 H 1 2.2030 0.03 . 2 . 22106 . A 155 PRO HB2 . 30048 1 51 . 1 1 15 15 PRO HB3 H 1 2.1820 0.03 . 2 . 22106 . A 155 PRO HB3 . 30048 1 52 . 1 1 15 15 PRO HG2 H 1 2.1871 0.03 . 2 . 25154 . A 155 PRO HG2 . 30048 1 53 . 1 1 15 15 PRO HG3 H 1 2.0940 0.03 . 2 . 25154 . A 155 PRO HG3 . 30048 1 54 . 1 1 15 15 PRO HD2 H 1 3.7760 0.03 . 2 . 24608 . A 155 PRO HD2 . 30048 1 55 . 1 1 15 15 PRO HD3 H 1 3.6860 0.03 . 2 . 24602 . A 155 PRO HD3 . 30048 1 56 . 1 1 15 15 PRO C C 13 176.7559 0.6 . 1 . 18798 . A 155 PRO C . 30048 1 57 . 1 1 15 15 PRO CA C 13 62.9827 0.6 . 1 . 19218 . A 155 PRO CA . 30048 1 58 . 1 1 15 15 PRO CB C 13 31.3822 0.6 . 1 . 17958 . A 155 PRO CB . 30048 1 59 . 1 1 15 15 PRO CG C 13 27.6860 0.6 . 1 . 21185 . A 155 PRO CG . 30048 1 60 . 1 1 15 15 PRO CD C 13 50.6440 0.6 . 1 . 21191 . A 155 PRO CD . 30048 1 61 . 1 1 16 16 ILE H H 1 8.4022 0.03 . 1 . 19217 . A 156 ILE H . 30048 1 62 . 1 1 16 16 ILE HA H 1 5.0940 0.03 . 1 . 22073 . A 156 ILE HA . 30048 1 63 . 1 1 16 16 ILE HB H 1 1.7730 0.03 . 1 . 22076 . A 156 ILE HB . 30048 1 64 . 1 1 16 16 ILE HG12 H 1 1.3470 0.03 . 2 . 25160 . A 156 ILE HG12 . 30048 1 65 . 1 1 16 16 ILE HG13 H 1 1.0620 0.03 . 2 . 25475 . A 156 ILE HG13 . 30048 1 66 . 1 1 16 16 ILE HG21 H 1 0.7482 0.03 . 1 . 24548 . A 156 ILE HG21 . 30048 1 67 . 1 1 16 16 ILE HG22 H 1 0.7482 0.03 . 1 . 24548 . A 156 ILE HG22 . 30048 1 68 . 1 1 16 16 ILE HG23 H 1 0.7482 0.03 . 1 . 24548 . A 156 ILE HG23 . 30048 1 69 . 1 1 16 16 ILE HD11 H 1 0.7550 0.03 . 1 . 24548 . A 156 ILE HD11 . 30048 1 70 . 1 1 16 16 ILE HD12 H 1 0.7550 0.03 . 1 . 24548 . A 156 ILE HD12 . 30048 1 71 . 1 1 16 16 ILE HD13 H 1 0.7550 0.03 . 1 . 24548 . A 156 ILE HD13 . 30048 1 72 . 1 1 16 16 ILE C C 13 175.2742 0.6 . 1 . 18807 . A 156 ILE C . 30048 1 73 . 1 1 16 16 ILE CA C 13 59.4770 0.6 . 1 . 19227 . A 156 ILE CA . 30048 1 74 . 1 1 16 16 ILE CB C 13 44.2834 0.6 . 1 . 17964 . A 156 ILE CB . 30048 1 75 . 1 1 16 16 ILE CG1 C 13 25.9330 0.6 . 1 . 25157 . A 156 ILE CG1 . 30048 1 76 . 1 1 16 16 ILE CG2 C 13 19.5720 0.6 . 1 . 21152 . A 156 ILE CG2 . 30048 1 77 . 1 1 16 16 ILE CD1 C 13 14.1780 0.6 . 1 . 21155 . A 156 ILE CD1 . 30048 1 78 . 1 1 16 16 ILE N N 15 120.1512 0.3 . 1 . 19219 . A 156 ILE N . 30048 1 79 . 1 1 17 17 VAL H H 1 8.8260 0.03 . 1 . 19205 . A 157 VAL H . 30048 1 80 . 1 1 17 17 VAL HA H 1 4.2850 0.03 . 1 . 21698 . A 157 VAL HA . 30048 1 81 . 1 1 17 17 VAL HB H 1 1.7180 0.03 . 1 . 21701 . A 157 VAL HB . 30048 1 82 . 1 1 17 17 VAL HG11 H 1 0.7970 0.03 . 2 . 23990 . A 157 VAL HG11 . 30048 1 83 . 1 1 17 17 VAL HG12 H 1 0.7970 0.03 . 2 . 23990 . A 157 VAL HG12 . 30048 1 84 . 1 1 17 17 VAL HG13 H 1 0.7970 0.03 . 2 . 23990 . A 157 VAL HG13 . 30048 1 85 . 1 1 17 17 VAL HG21 H 1 0.7970 0.03 . 2 . 23990 . A 157 VAL HG21 . 30048 1 86 . 1 1 17 17 VAL HG22 H 1 0.7970 0.03 . 2 . 23990 . A 157 VAL HG22 . 30048 1 87 . 1 1 17 17 VAL HG23 H 1 0.7970 0.03 . 2 . 23990 . A 157 VAL HG23 . 30048 1 88 . 1 1 17 17 VAL C C 13 174.9344 0.6 . 1 . 18789 . A 157 VAL C . 30048 1 89 . 1 1 17 17 VAL CA C 13 62.0646 0.6 . 1 . 19206 . A 157 VAL CA . 30048 1 90 . 1 1 17 17 VAL CB C 13 35.0454 0.6 . 1 . 17934 . A 157 VAL CB . 30048 1 91 . 1 1 17 17 VAL CG1 C 13 21.9960 0.6 . 2 . 20762 . A 157 VAL CG1 . 30048 1 92 . 1 1 17 17 VAL CG2 C 13 21.9960 0.6 . 2 . 20762 . A 157 VAL CG2 . 30048 1 93 . 1 1 17 17 VAL N N 15 120.6168 0.3 . 1 . 19207 . A 157 VAL N . 30048 1 94 . 1 1 18 18 ARG H H 1 8.1469 0.03 . 1 . 19031 . A 158 ARG H . 30048 1 95 . 1 1 18 18 ARG HA H 1 4.5530 0.03 . 1 . 21899 . A 158 ARG HA . 30048 1 96 . 1 1 18 18 ARG HB2 H 1 1.7820 0.03 . 2 . 21905 . A 158 ARG HB2 . 30048 1 97 . 1 1 18 18 ARG HB3 H 1 1.7510 0.03 . 2 . 21905 . A 158 ARG HB3 . 30048 1 98 . 1 1 18 18 ARG HG2 H 1 1.5990 0.03 . 2 . 24239 . A 158 ARG HG2 . 30048 1 99 . 1 1 18 18 ARG HG3 H 1 1.4680 0.03 . 2 . 24242 . A 158 ARG HG3 . 30048 1 100 . 1 1 18 18 ARG HD2 H 1 3.1760 0.03 . 2 . 24254 . A 158 ARG HD2 . 30048 1 101 . 1 1 18 18 ARG HD3 H 1 3.1760 0.03 . 2 . 24254 . A 158 ARG HD3 . 30048 1 102 . 1 1 18 18 ARG C C 13 174.3159 0.6 . 1 . 18636 . A 158 ARG C . 30048 1 103 . 1 1 18 18 ARG CA C 13 56.3329 0.6 . 1 . 19032 . A 158 ARG CA . 30048 1 104 . 1 1 18 18 ARG CB C 13 31.5750 0.6 . 1 . 17598 . A 158 ARG CB . 30048 1 105 . 1 1 18 18 ARG CG C 13 27.8940 0.6 . 1 . 20951 . A 158 ARG CG . 30048 1 106 . 1 1 18 18 ARG CD C 13 43.4480 0.6 . 1 . 20948 . A 158 ARG CD . 30048 1 107 . 1 1 18 18 ARG N N 15 126.2069 0.3 . 1 . 19033 . A 158 ARG N . 30048 1 108 . 1 1 19 19 VAL H H 1 8.4647 0.03 . 1 . 19115 . A 159 VAL H . 30048 1 109 . 1 1 19 19 VAL HA H 1 4.7370 0.03 . 1 . 21611 . A 159 VAL HA . 30048 1 110 . 1 1 19 19 VAL HB H 1 1.6910 0.03 . 1 . 21614 . A 159 VAL HB . 30048 1 111 . 1 1 19 19 VAL HG11 H 1 0.7340 0.03 . 2 . 25163 . A 159 VAL HG11 . 30048 1 112 . 1 1 19 19 VAL HG12 H 1 0.7340 0.03 . 2 . 25163 . A 159 VAL HG12 . 30048 1 113 . 1 1 19 19 VAL HG13 H 1 0.7340 0.03 . 2 . 25163 . A 159 VAL HG13 . 30048 1 114 . 1 1 19 19 VAL HG21 H 1 0.6560 0.03 . 2 . 23867 . A 159 VAL HG21 . 30048 1 115 . 1 1 19 19 VAL HG22 H 1 0.6560 0.03 . 2 . 23867 . A 159 VAL HG22 . 30048 1 116 . 1 1 19 19 VAL HG23 H 1 0.6560 0.03 . 2 . 23867 . A 159 VAL HG23 . 30048 1 117 . 1 1 19 19 VAL C C 13 174.2736 0.6 . 1 . 18708 . A 159 VAL C . 30048 1 118 . 1 1 19 19 VAL CA C 13 60.8424 0.6 . 1 . 17754 . A 159 VAL CA . 30048 1 119 . 1 1 19 19 VAL CB C 13 34.1709 0.6 . 1 . 17760 . A 159 VAL CB . 30048 1 120 . 1 1 19 19 VAL CG1 C 13 21.6950 0.6 . 2 . 20681 . A 159 VAL CG1 . 30048 1 121 . 1 1 19 19 VAL CG2 C 13 21.6950 0.6 . 2 . 20681 . A 159 VAL CG2 . 30048 1 122 . 1 1 19 19 VAL N N 15 122.3809 0.3 . 1 . 19117 . A 159 VAL N . 30048 1 123 . 1 1 20 20 PHE H H 1 9.2715 0.03 . 1 . 18992 . A 160 PHE H . 30048 1 124 . 1 1 20 20 PHE HA H 1 4.6810 0.03 . 1 . 21758 . A 160 PHE HA . 30048 1 125 . 1 1 20 20 PHE HB2 H 1 2.9850 0.03 . 2 . 21761 . A 160 PHE HB2 . 30048 1 126 . 1 1 20 20 PHE HB3 H 1 2.5840 0.03 . 2 . 21764 . A 160 PHE HB3 . 30048 1 127 . 1 1 20 20 PHE HD1 H 1 6.8640 0.03 . 3 . . . A 160 PHE HD1 . 30048 1 128 . 1 1 20 20 PHE HE1 H 1 7.1169 0.03 . 3 . . . A 160 PHE HE1 . 30048 1 129 . 1 1 20 20 PHE HZ H 1 7.1951 0.03 . 1 . . . A 160 PHE HZ . 30048 1 130 . 1 1 20 20 PHE C C 13 174.6095 0.6 . 1 . 18600 . A 160 PHE C . 30048 1 131 . 1 1 20 20 PHE CA C 13 57.6694 0.6 . 1 . 18996 . A 160 PHE CA . 30048 1 132 . 1 1 20 20 PHE CB C 13 39.6800 0.6 . 1 . 17523 . A 160 PHE CB . 30048 1 133 . 1 1 20 20 PHE CD1 C 13 131.6684 0.6 . 3 . . . A 160 PHE CD1 . 30048 1 134 . 1 1 20 20 PHE CE1 C 13 130.6338 0.6 . 3 . . . A 160 PHE CE1 . 30048 1 135 . 1 1 20 20 PHE CZ C 13 129.2046 0.6 . 1 . . . A 160 PHE CZ . 30048 1 136 . 1 1 20 20 PHE N N 15 128.3501 0.3 . 1 . 18994 . A 160 PHE N . 30048 1 137 . 1 1 21 21 LEU H H 1 8.4794 0.03 . 1 . 19076 . A 161 LEU H . 30048 1 138 . 1 1 21 21 LEU HA H 1 4.6800 0.03 . 1 . . . A 161 LEU HA . 30048 1 139 . 1 1 21 21 LEU HB2 H 1 1.5320 0.03 . 2 . . . A 161 LEU HB2 . 30048 1 140 . 1 1 21 21 LEU HG H 1 1.4644 0.03 . 1 . . . A 161 LEU HG . 30048 1 141 . 1 1 21 21 LEU HD11 H 1 0.6470 0.03 . 2 . . . A 161 LEU HD11 . 30048 1 142 . 1 1 21 21 LEU HD12 H 1 0.6470 0.03 . 2 . . . A 161 LEU HD12 . 30048 1 143 . 1 1 21 21 LEU HD13 H 1 0.6470 0.03 . 2 . . . A 161 LEU HD13 . 30048 1 144 . 1 1 21 21 LEU HD21 H 1 0.7176 0.03 . 2 . . . A 161 LEU HD21 . 30048 1 145 . 1 1 21 21 LEU HD22 H 1 0.7176 0.03 . 2 . . . A 161 LEU HD22 . 30048 1 146 . 1 1 21 21 LEU HD23 H 1 0.7176 0.03 . 2 . . . A 161 LEU HD23 . 30048 1 147 . 1 1 21 21 LEU C C 13 174.4484 0.6 . 1 . 18669 . A 161 LEU C . 30048 1 148 . 1 1 21 21 LEU CA C 13 53.1271 0.6 . 1 . 17670 . A 161 LEU CA . 30048 1 149 . 1 1 21 21 LEU CB C 13 41.7881 0.6 . 1 . 17673 . A 161 LEU CB . 30048 1 150 . 1 1 21 21 LEU CG C 13 27.1223 0.6 . 1 . . . A 161 LEU CG . 30048 1 151 . 1 1 21 21 LEU CD1 C 13 25.3417 0.6 . 2 . . . A 161 LEU CD1 . 30048 1 152 . 1 1 21 21 LEU CD2 C 13 23.6780 0.6 . 2 . . . A 161 LEU CD2 . 30048 1 153 . 1 1 21 21 LEU N N 15 123.9140 0.3 . 1 . 19078 . A 161 LEU N . 30048 1 154 . 1 1 22 22 PRO HA H 1 4.6325 0.03 . 1 . . . A 162 PRO HA . 30048 1 155 . 1 1 22 22 PRO HB2 H 1 2.5610 0.03 . 2 . . . A 162 PRO HB2 . 30048 1 156 . 1 1 22 22 PRO HB3 H 1 1.8490 0.03 . 2 . . . A 162 PRO HB3 . 30048 1 157 . 1 1 22 22 PRO HG2 H 1 2.0372 0.03 . 2 . . . A 162 PRO HG2 . 30048 1 158 . 1 1 22 22 PRO HG3 H 1 1.9690 0.03 . 2 . . . A 162 PRO HG3 . 30048 1 159 . 1 1 22 22 PRO HD2 H 1 3.6241 0.03 . 2 . . . A 162 PRO HD2 . 30048 1 160 . 1 1 22 22 PRO HD3 H 1 3.4180 0.03 . 2 . . . A 162 PRO HD3 . 30048 1 161 . 1 1 22 22 PRO CA C 13 63.8474 0.6 . 1 . . . A 162 PRO CA . 30048 1 162 . 1 1 22 22 PRO CB C 13 31.9800 0.6 . 1 . . . A 162 PRO CB . 30048 1 163 . 1 1 22 22 PRO CG C 13 28.2650 0.6 . 1 . . . A 162 PRO CG . 30048 1 164 . 1 1 22 22 PRO CD C 13 50.2750 0.6 . 1 . . . A 162 PRO CD . 30048 1 165 . 1 1 23 23 ASN HA H 1 4.4740 0.03 . 1 . 22481 . A 163 ASN HA . 30048 1 166 . 1 1 23 23 ASN HB2 H 1 2.9940 0.03 . 2 . 22484 . A 163 ASN HB2 . 30048 1 167 . 1 1 23 23 ASN HB3 H 1 2.9940 0.03 . 2 . 22484 . A 163 ASN HB3 . 30048 1 168 . 1 1 23 23 ASN HD21 H 1 7.5697 0.03 . 2 . . . A 163 ASN HD21 . 30048 1 169 . 1 1 23 23 ASN HD22 H 1 6.8607 0.03 . 2 . . . A 163 ASN HD22 . 30048 1 170 . 1 1 23 23 ASN C C 13 174.9523 0.6 . 1 . 18960 . A 163 ASN C . 30048 1 171 . 1 1 23 23 ASN CA C 13 53.9291 0.6 . 1 . 19404 . A 163 ASN CA . 30048 1 172 . 1 1 23 23 ASN CB C 13 37.1122 0.6 . 1 . 18306 . A 163 ASN CB . 30048 1 173 . 1 1 23 23 ASN ND2 N 15 112.1918 0.3 . 1 . . . A 163 ASN ND2 . 30048 1 174 . 1 1 24 24 LYS H H 1 8.7374 0.03 . 1 . 19400 . A 164 LYS H . 30048 1 175 . 1 1 24 24 LYS HA H 1 3.9820 0.03 . 1 . 22277 . A 164 LYS HA . 30048 1 176 . 1 1 24 24 LYS HB2 H 1 2.0950 0.03 . 2 . 22280 . A 164 LYS HB2 . 30048 1 177 . 1 1 24 24 LYS HB3 H 1 2.1130 0.03 . 2 . 22280 . A 164 LYS HB3 . 30048 1 178 . 1 1 24 24 LYS HG2 H 1 1.4270 0.03 . 2 . 24818 . A 164 LYS HG2 . 30048 1 179 . 1 1 24 24 LYS HG3 H 1 1.4270 0.03 . 2 . 24818 . A 164 LYS HG3 . 30048 1 180 . 1 1 24 24 LYS HD2 H 1 1.7180 0.03 . 2 . 24815 . A 164 LYS HD2 . 30048 1 181 . 1 1 24 24 LYS HD3 H 1 1.7180 0.03 . 2 . 24815 . A 164 LYS HD3 . 30048 1 182 . 1 1 24 24 LYS HE2 H 1 3.0200 0.03 . 2 . 24809 . A 164 LYS HE2 . 30048 1 183 . 1 1 24 24 LYS HE3 H 1 3.0200 0.03 . 2 . 24809 . A 164 LYS HE3 . 30048 1 184 . 1 1 24 24 LYS C C 13 175.9292 0.6 . 1 . 18957 . A 164 LYS C . 30048 1 185 . 1 1 24 24 LYS CA C 13 57.5983 0.6 . 1 . 18303 . A 164 LYS CA . 30048 1 186 . 1 1 24 24 LYS CB C 13 29.2408 0.6 . 1 . 18309 . A 164 LYS CB . 30048 1 187 . 1 1 24 24 LYS CG C 13 25.5650 0.6 . 1 . 21356 . A 164 LYS CG . 30048 1 188 . 1 1 24 24 LYS CD C 13 29.3220 0.6 . 1 . 21353 . A 164 LYS CD . 30048 1 189 . 1 1 24 24 LYS CE C 13 42.3900 0.6 . 1 . 21347 . A 164 LYS CE . 30048 1 190 . 1 1 24 24 LYS N N 15 111.8312 0.3 . 1 . 19402 . A 164 LYS N . 30048 1 191 . 1 1 25 25 GLN H H 1 7.0042 0.03 . 1 . 19307 . A 165 GLN H . 30048 1 192 . 1 1 25 25 GLN HA H 1 4.5390 0.03 . 1 . 22037 . A 165 GLN HA . 30048 1 193 . 1 1 25 25 GLN HB2 H 1 2.0270 0.03 . 2 . 22019 . A 165 GLN HB2 . 30048 1 194 . 1 1 25 25 GLN HB3 H 1 1.8890 0.03 . 2 . 22040 . A 165 GLN HB3 . 30048 1 195 . 1 1 25 25 GLN HG2 H 1 2.4380 0.03 . 2 . 24476 . A 165 GLN HG2 . 30048 1 196 . 1 1 25 25 GLN HG3 H 1 2.3750 0.03 . 2 . 25166 . A 165 GLN HG3 . 30048 1 197 . 1 1 25 25 GLN C C 13 174.9593 0.6 . 1 . 18879 . A 165 GLN C . 30048 1 198 . 1 1 25 25 GLN CA C 13 55.0907 0.6 . 1 . 18123 . A 165 GLN CA . 30048 1 199 . 1 1 25 25 GLN CB C 13 30.4218 0.6 . 1 . 18126 . A 165 GLN CB . 30048 1 200 . 1 1 25 25 GLN CG C 13 34.2000 0.6 . 1 . 21104 . A 165 GLN CG . 30048 1 201 . 1 1 25 25 GLN N N 15 117.8548 0.3 . 1 . 19309 . A 165 GLN N . 30048 1 202 . 1 1 26 26 ARG H H 1 8.5910 0.03 . 1 . 17870 . A 166 ARG H . 30048 1 203 . 1 1 26 26 ARG HA H 1 5.0910 0.03 . 1 . 22325 . A 166 ARG HA . 30048 1 204 . 1 1 26 26 ARG HB2 H 1 1.7020 0.03 . 2 . 22328 . A 166 ARG HB2 . 30048 1 205 . 1 1 26 26 ARG HB3 H 1 1.4910 0.03 . 2 . 22331 . A 166 ARG HB3 . 30048 1 206 . 1 1 26 26 ARG HG2 H 1 1.2800 0.03 . 2 . 24881 . A 166 ARG HG2 . 30048 1 207 . 1 1 26 26 ARG HG3 H 1 1.2800 0.03 . 2 . 24881 . A 166 ARG HG3 . 30048 1 208 . 1 1 26 26 ARG HD2 H 1 2.9380 0.03 . 2 . 24869 . A 166 ARG HD2 . 30048 1 209 . 1 1 26 26 ARG HD3 H 1 2.9169 0.03 . 2 . 24869 . A 166 ARG HD3 . 30048 1 210 . 1 1 26 26 ARG C C 13 175.3845 0.6 . 1 . 18771 . A 166 ARG C . 30048 1 211 . 1 1 26 26 ARG CA C 13 55.0132 0.6 . 1 . . . A 166 ARG CA . 30048 1 212 . 1 1 26 26 ARG CB C 13 33.5021 0.6 . 1 . 17898 . A 166 ARG CB . 30048 1 213 . 1 1 26 26 ARG CG C 13 26.5810 0.6 . 1 . 21395 . A 166 ARG CG . 30048 1 214 . 1 1 26 26 ARG CD C 13 43.6840 0.6 . 1 . 21401 . A 166 ARG CD . 30048 1 215 . 1 1 26 26 ARG N N 15 121.2044 0.3 . 1 . 17872 . A 166 ARG N . 30048 1 216 . 1 1 27 27 THR H H 1 8.8692 0.03 . 1 . 19334 . A 167 THR H . 30048 1 217 . 1 1 27 27 THR HA H 1 4.6830 0.03 . 1 . 22004 . A 167 THR HA . 30048 1 218 . 1 1 27 27 THR HB H 1 3.9820 0.03 . 1 . 22007 . A 167 THR HB . 30048 1 219 . 1 1 27 27 THR HG21 H 1 0.8500 0.03 . 1 . 24434 . A 167 THR HG21 . 30048 1 220 . 1 1 27 27 THR HG22 H 1 0.8500 0.03 . 1 . 24434 . A 167 THR HG22 . 30048 1 221 . 1 1 27 27 THR HG23 H 1 0.8500 0.03 . 1 . 24434 . A 167 THR HG23 . 30048 1 222 . 1 1 27 27 THR C C 13 171.6289 0.6 . 1 . 18897 . A 167 THR C . 30048 1 223 . 1 1 27 27 THR CA C 13 60.4625 0.6 . 1 . 19332 . A 167 THR CA . 30048 1 224 . 1 1 27 27 THR CB C 13 69.9439 0.6 . 1 . 18171 . A 167 THR CB . 30048 1 225 . 1 1 27 27 THR CG2 C 13 18.4100 0.6 . 1 . . . A 167 THR CG2 . 30048 1 226 . 1 1 27 27 THR N N 15 116.2604 0.3 . 1 . 19336 . A 167 THR N . 30048 1 227 . 1 1 28 28 VAL H H 1 8.1880 0.03 . 1 . 19175 . A 168 VAL H . 30048 1 228 . 1 1 28 28 VAL HA H 1 5.0200 0.03 . 1 . 22184 . A 168 VAL HA . 30048 1 229 . 1 1 28 28 VAL HB H 1 1.9170 0.03 . 1 . 22187 . A 168 VAL HB . 30048 1 230 . 1 1 28 28 VAL HG11 H 1 0.8840 0.03 . 2 . 24698 . A 168 VAL HG11 . 30048 1 231 . 1 1 28 28 VAL HG12 H 1 0.8840 0.03 . 2 . 24698 . A 168 VAL HG12 . 30048 1 232 . 1 1 28 28 VAL HG13 H 1 0.8840 0.03 . 2 . 24698 . A 168 VAL HG13 . 30048 1 233 . 1 1 28 28 VAL HG21 H 1 0.8467 0.03 . 2 . 24698 . A 168 VAL HG21 . 30048 1 234 . 1 1 28 28 VAL HG22 H 1 0.8467 0.03 . 2 . 24698 . A 168 VAL HG22 . 30048 1 235 . 1 1 28 28 VAL HG23 H 1 0.8467 0.03 . 2 . 24698 . A 168 VAL HG23 . 30048 1 236 . 1 1 28 28 VAL C C 13 175.2220 0.6 . 1 . 18756 . A 168 VAL C . 30048 1 237 . 1 1 28 28 VAL CA C 13 60.6257 0.6 . 1 . 17865 . A 168 VAL CA . 30048 1 238 . 1 1 28 28 VAL CB C 13 35.0423 0.6 . 1 . 17868 . A 168 VAL CB . 30048 1 239 . 1 1 28 28 VAL CG1 C 13 22.3230 0.6 . 2 . 21266 . A 168 VAL CG1 . 30048 1 240 . 1 1 28 28 VAL CG2 C 13 20.5590 0.6 . 2 . 21269 . A 168 VAL CG2 . 30048 1 241 . 1 1 28 28 VAL N N 15 121.4731 0.3 . 1 . 19177 . A 168 VAL N . 30048 1 242 . 1 1 29 29 VAL H H 1 8.6290 0.03 . 1 . 19262 . A 169 VAL H . 30048 1 243 . 1 1 29 29 VAL HA H 1 5.0194 0.03 . 1 . . . A 169 VAL HA . 30048 1 244 . 1 1 29 29 VAL HB H 1 2.2220 0.03 . 1 . . . A 169 VAL HB . 30048 1 245 . 1 1 29 29 VAL HG11 H 1 0.8850 0.03 . 2 . . . A 169 VAL HG11 . 30048 1 246 . 1 1 29 29 VAL HG12 H 1 0.8850 0.03 . 2 . . . A 169 VAL HG12 . 30048 1 247 . 1 1 29 29 VAL HG13 H 1 0.8850 0.03 . 2 . . . A 169 VAL HG13 . 30048 1 248 . 1 1 29 29 VAL HG21 H 1 0.6828 0.03 . 2 . . . A 169 VAL HG21 . 30048 1 249 . 1 1 29 29 VAL HG22 H 1 0.6828 0.03 . 2 . . . A 169 VAL HG22 . 30048 1 250 . 1 1 29 29 VAL HG23 H 1 0.6828 0.03 . 2 . . . A 169 VAL HG23 . 30048 1 251 . 1 1 29 29 VAL C C 13 172.4553 0.6 . 1 . 18843 . A 169 VAL C . 30048 1 252 . 1 1 29 29 VAL CA C 13 57.3541 0.6 . 1 . 18024 . A 169 VAL CA . 30048 1 253 . 1 1 29 29 VAL CB C 13 33.3872 0.6 . 1 . 18030 . A 169 VAL CB . 30048 1 254 . 1 1 29 29 VAL CG1 C 13 21.7390 0.6 . 2 . . . A 169 VAL CG1 . 30048 1 255 . 1 1 29 29 VAL CG2 C 13 19.0369 0.6 . 2 . . . A 169 VAL CG2 . 30048 1 256 . 1 1 29 29 VAL N N 15 118.6301 0.3 . 1 . 19264 . A 169 VAL N . 30048 1 257 . 1 1 30 30 PRO HA H 1 4.6250 0.03 . 1 . 21656 . A 170 PRO HA . 30048 1 258 . 1 1 30 30 PRO HB2 H 1 2.3690 0.03 . 2 . 21659 . A 170 PRO HB2 . 30048 1 259 . 1 1 30 30 PRO HB3 H 1 1.8040 0.03 . 2 . 21662 . A 170 PRO HB3 . 30048 1 260 . 1 1 30 30 PRO HG2 H 1 2.0810 0.03 . 2 . 23930 . A 170 PRO HG2 . 30048 1 261 . 1 1 30 30 PRO HG3 H 1 2.0810 0.03 . 2 . 23930 . A 170 PRO HG3 . 30048 1 262 . 1 1 30 30 PRO HD2 H 1 3.8430 0.03 . 2 . 23927 . A 170 PRO HD2 . 30048 1 263 . 1 1 30 30 PRO HD3 H 1 3.8430 0.03 . 2 . 23927 . A 170 PRO HD3 . 30048 1 264 . 1 1 30 30 PRO C C 13 176.3654 0.6 . 1 . 18624 . A 170 PRO C . 30048 1 265 . 1 1 30 30 PRO CA C 13 62.4035 0.6 . 1 . 19017 . A 170 PRO CA . 30048 1 266 . 1 1 30 30 PRO CB C 13 32.2881 0.6 . 1 . 17574 . A 170 PRO CB . 30048 1 267 . 1 1 30 30 PRO CG C 13 27.6500 0.6 . 1 . 20738 . A 170 PRO CG . 30048 1 268 . 1 1 30 30 PRO CD C 13 50.8300 0.6 . 1 . 20729 . A 170 PRO CD . 30048 1 269 . 1 1 31 31 ALA H H 1 8.1288 0.03 . 1 . 17564 . A 171 ALA H . 30048 1 270 . 1 1 31 31 ALA HA H 1 4.3620 0.03 . 1 . 21878 . A 171 ALA HA . 30048 1 271 . 1 1 31 31 ALA HB1 H 1 1.0000 0.03 . 1 . 21887 . A 171 ALA HB1 . 30048 1 272 . 1 1 31 31 ALA HB2 H 1 1.0000 0.03 . 1 . 21887 . A 171 ALA HB2 . 30048 1 273 . 1 1 31 31 ALA HB3 H 1 1.0000 0.03 . 1 . 21887 . A 171 ALA HB3 . 30048 1 274 . 1 1 31 31 ALA C C 13 174.8220 0.6 . 1 . 18627 . A 171 ALA C . 30048 1 275 . 1 1 31 31 ALA CA C 13 49.9947 0.6 . 1 . 17571 . A 171 ALA CA . 30048 1 276 . 1 1 31 31 ALA CB C 13 18.8964 0.6 . 1 . 17577 . A 171 ALA CB . 30048 1 277 . 1 1 31 31 ALA N N 15 127.6704 0.3 . 1 . 17566 . A 171 ALA N . 30048 1 278 . 1 1 32 32 ARG H H 1 6.7502 0.03 . 1 . 19109 . A 172 ARG H . 30048 1 279 . 1 1 32 32 ARG HA H 1 4.2880 0.03 . 1 . 22010 . A 172 ARG HA . 30048 1 280 . 1 1 32 32 ARG HB2 H 1 1.7450 0.03 . 2 . 22013 . A 172 ARG HB2 . 30048 1 281 . 1 1 32 32 ARG HB3 H 1 1.5450 0.03 . 2 . 22016 . A 172 ARG HB3 . 30048 1 282 . 1 1 32 32 ARG HG2 H 1 1.5950 0.03 . 2 . 24467 . A 172 ARG HG2 . 30048 1 283 . 1 1 32 32 ARG HG3 H 1 1.5550 0.03 . 2 . 24467 . A 172 ARG HG3 . 30048 1 284 . 1 1 32 32 ARG HD2 H 1 3.1960 0.03 . 2 . 24461 . A 172 ARG HD2 . 30048 1 285 . 1 1 32 32 ARG HD3 H 1 3.1960 0.03 . 2 . 24461 . A 172 ARG HD3 . 30048 1 286 . 1 1 32 32 ARG C C 13 174.1476 0.6 . 1 . 18705 . A 172 ARG C . 30048 1 287 . 1 1 32 32 ARG CA C 13 55.2240 0.6 . 1 . 19110 . A 172 ARG CA . 30048 1 288 . 1 1 32 32 ARG CB C 13 31.8296 0.6 . 1 . 17748 . A 172 ARG CB . 30048 1 289 . 1 1 32 32 ARG CG C 13 27.3000 0.6 . 1 . 25169 . A 172 ARG CG . 30048 1 290 . 1 1 32 32 ARG CD C 13 43.5910 0.6 . 1 . 21089 . A 172 ARG CD . 30048 1 291 . 1 1 32 32 ARG N N 15 122.7292 0.3 . 1 . 19111 . A 172 ARG N . 30048 1 292 . 1 1 33 33 CYS H H 1 8.3463 0.03 . 1 . 18761 . A 173 CYS H . 30048 1 293 . 1 1 33 33 CYS HA H 1 4.4370 0.03 . 1 . 22361 . A 173 CYS HA . 30048 1 294 . 1 1 33 33 CYS HB2 H 1 2.9060 0.03 . 2 . 22364 . A 173 CYS HB2 . 30048 1 295 . 1 1 33 33 CYS HB3 H 1 2.8895 0.03 . 2 . 22364 . A 173 CYS HB3 . 30048 1 296 . 1 1 33 33 CYS C C 13 176.0093 0.6 . 1 . 18759 . A 173 CYS C . 30048 1 297 . 1 1 33 33 CYS CA C 13 59.7655 0.6 . 1 . 17874 . A 173 CYS CA . 30048 1 298 . 1 1 33 33 CYS CB C 13 27.2147 0.6 . 1 . 17883 . A 173 CYS CB . 30048 1 299 . 1 1 33 33 CYS N N 15 121.3740 0.3 . 1 . 18763 . A 173 CYS N . 30048 1 300 . 1 1 34 34 GLY H H 1 9.6484 0.03 . 1 . 19349 . A 174 GLY H . 30048 1 301 . 1 1 34 34 GLY HA2 H 1 4.1870 0.03 . 2 . 21965 . A 174 GLY HA2 . 30048 1 302 . 1 1 34 34 GLY HA3 H 1 3.5820 0.03 . 2 . 21968 . A 174 GLY HA3 . 30048 1 303 . 1 1 34 34 GLY C C 13 173.4997 0.6 . 1 . 18912 . A 174 GLY C . 30048 1 304 . 1 1 34 34 GLY CA C 13 45.1740 0.6 . 1 . 18207 . A 174 GLY CA . 30048 1 305 . 1 1 34 34 GLY N N 15 115.8226 0.3 . 1 . 19351 . A 174 GLY N . 30048 1 306 . 1 1 35 35 VAL H H 1 7.4162 0.03 . 1 . 19139 . A 175 VAL H . 30048 1 307 . 1 1 35 35 VAL HA H 1 4.4930 0.03 . 1 . 22337 . A 175 VAL HA . 30048 1 308 . 1 1 35 35 VAL HB H 1 2.0010 0.03 . 1 . 22340 . A 175 VAL HB . 30048 1 309 . 1 1 35 35 VAL HG11 H 1 1.0890 0.03 . 2 . 24890 . A 175 VAL HG11 . 30048 1 310 . 1 1 35 35 VAL HG12 H 1 1.0890 0.03 . 2 . 24890 . A 175 VAL HG12 . 30048 1 311 . 1 1 35 35 VAL HG13 H 1 1.0890 0.03 . 2 . 24890 . A 175 VAL HG13 . 30048 1 312 . 1 1 35 35 VAL HG21 H 1 0.7770 0.03 . 2 . 24893 . A 175 VAL HG21 . 30048 1 313 . 1 1 35 35 VAL HG22 H 1 0.7770 0.03 . 2 . 24893 . A 175 VAL HG22 . 30048 1 314 . 1 1 35 35 VAL HG23 H 1 0.7770 0.03 . 2 . 24893 . A 175 VAL HG23 . 30048 1 315 . 1 1 35 35 VAL C C 13 175.3577 0.6 . 1 . 18726 . A 175 VAL C . 30048 1 316 . 1 1 35 35 VAL CA C 13 60.7991 0.6 . 1 . 17805 . A 175 VAL CA . 30048 1 317 . 1 1 35 35 VAL CB C 13 33.1325 0.6 . 1 . 17811 . A 175 VAL CB . 30048 1 318 . 1 1 35 35 VAL CG1 C 13 21.8520 0.6 . 2 . 21416 . A 175 VAL CG1 . 30048 1 319 . 1 1 35 35 VAL CG2 C 13 21.8520 0.6 . 2 . 21416 . A 175 VAL CG2 . 30048 1 320 . 1 1 35 35 VAL N N 15 122.1127 0.3 . 1 . 19141 . A 175 VAL N . 30048 1 321 . 1 1 36 36 THR H H 1 8.8236 0.03 . 1 . 19337 . A 176 THR H . 30048 1 322 . 1 1 36 36 THR HA H 1 4.8140 0.03 . 1 . 21722 . A 176 THR HA . 30048 1 323 . 1 1 36 36 THR HB H 1 4.9070 0.03 . 1 . 21725 . A 176 THR HB . 30048 1 324 . 1 1 36 36 THR HG21 H 1 1.3350 0.03 . 1 . 24074 . A 176 THR HG21 . 30048 1 325 . 1 1 36 36 THR HG22 H 1 1.3350 0.03 . 1 . 24074 . A 176 THR HG22 . 30048 1 326 . 1 1 36 36 THR HG23 H 1 1.3350 0.03 . 1 . 24074 . A 176 THR HG23 . 30048 1 327 . 1 1 36 36 THR C C 13 178.2699 0.6 . 1 . 18900 . A 176 THR C . 30048 1 328 . 1 1 36 36 THR CA C 13 61.4194 0.6 . 1 . 18186 . A 176 THR CA . 30048 1 329 . 1 1 36 36 THR CB C 13 72.3824 0.6 . 1 . 18183 . A 176 THR CB . 30048 1 330 . 1 1 36 36 THR CG2 C 13 22.3060 0.6 . 1 . 20795 . A 176 THR CG2 . 30048 1 331 . 1 1 36 36 THR N N 15 116.0672 0.3 . 1 . 19339 . A 176 THR N . 30048 1 332 . 1 1 37 37 VAL H H 1 8.8259 0.03 . 1 . 19055 . A 177 VAL H . 30048 1 333 . 1 1 37 37 VAL HA H 1 3.5250 0.03 . 1 . 22166 . A 177 VAL HA . 30048 1 334 . 1 1 37 37 VAL HB H 1 2.3200 0.03 . 1 . 22169 . A 177 VAL HB . 30048 1 335 . 1 1 37 37 VAL HG11 H 1 0.8330 0.03 . 2 . 24674 . A 177 VAL HG11 . 30048 1 336 . 1 1 37 37 VAL HG12 H 1 0.8330 0.03 . 2 . 24674 . A 177 VAL HG12 . 30048 1 337 . 1 1 37 37 VAL HG13 H 1 0.8330 0.03 . 2 . 24674 . A 177 VAL HG13 . 30048 1 338 . 1 1 37 37 VAL HG21 H 1 0.8330 0.03 . 2 . 24674 . A 177 VAL HG21 . 30048 1 339 . 1 1 37 37 VAL HG22 H 1 0.8330 0.03 . 2 . 24674 . A 177 VAL HG22 . 30048 1 340 . 1 1 37 37 VAL HG23 H 1 0.8330 0.03 . 2 . 24674 . A 177 VAL HG23 . 30048 1 341 . 1 1 37 37 VAL C C 13 178.0191 0.6 . 1 . 18657 . A 177 VAL C . 30048 1 342 . 1 1 37 37 VAL CA C 13 67.9927 0.6 . 1 . 19053 . A 177 VAL CA . 30048 1 343 . 1 1 37 37 VAL CB C 13 31.6816 0.6 . 1 . 17640 . A 177 VAL CB . 30048 1 344 . 1 1 37 37 VAL CG1 C 13 22.5340 0.6 . 2 . 21251 . A 177 VAL CG1 . 30048 1 345 . 1 1 37 37 VAL CG2 C 13 23.4760 0.6 . 2 . 21254 . A 177 VAL CG2 . 30048 1 346 . 1 1 37 37 VAL N N 15 124.5972 0.3 . 1 . 19057 . A 177 VAL N . 30048 1 347 . 1 1 38 38 ARG H H 1 8.8532 0.03 . 1 . 19250 . A 178 ARG H . 30048 1 348 . 1 1 38 38 ARG HA H 1 4.0590 0.03 . 1 . 22223 . A 178 ARG HA . 30048 1 349 . 1 1 38 38 ARG HB2 H 1 2.1440 0.03 . 2 . 22229 . A 178 ARG HB2 . 30048 1 350 . 1 1 38 38 ARG HB3 H 1 1.8260 0.03 . 2 . 22232 . A 178 ARG HB3 . 30048 1 351 . 1 1 38 38 ARG HG2 H 1 1.2900 0.03 . 2 . 24758 . A 178 ARG HG2 . 30048 1 352 . 1 1 38 38 ARG HG3 H 1 1.0250 0.03 . 2 . 24749 . A 178 ARG HG3 . 30048 1 353 . 1 1 38 38 ARG HD2 H 1 3.1410 0.03 . 2 . 24740 . A 178 ARG HD2 . 30048 1 354 . 1 1 38 38 ARG HD3 H 1 3.0120 0.03 . 2 . 24743 . A 178 ARG HD3 . 30048 1 355 . 1 1 38 38 ARG C C 13 177.5767 0.6 . 1 . 18831 . A 178 ARG C . 30048 1 356 . 1 1 38 38 ARG CA C 13 60.7065 0.6 . 1 . 18018 . A 178 ARG CA . 30048 1 357 . 1 1 38 38 ARG CB C 13 30.8944 0.6 . 1 . 18021 . A 178 ARG CB . 30048 1 358 . 1 1 38 38 ARG CG C 13 27.0010 0.6 . 1 . 21302 . A 178 ARG CG . 30048 1 359 . 1 1 38 38 ARG CD C 13 43.1530 0.6 . 1 . 21296 . A 178 ARG CD . 30048 1 360 . 1 1 38 38 ARG N N 15 118.8942 0.3 . 1 . 19252 . A 178 ARG N . 30048 1 361 . 1 1 39 39 ASP H H 1 8.1428 0.03 . 1 . 18065 . A 179 ASP H . 30048 1 362 . 1 1 39 39 ASP HA H 1 4.4540 0.03 . 1 . 22316 . A 179 ASP HA . 30048 1 363 . 1 1 39 39 ASP HB2 H 1 2.7590 0.03 . 2 . 22319 . A 179 ASP HB2 . 30048 1 364 . 1 1 39 39 ASP HB3 H 1 2.6410 0.03 . 2 . 22322 . A 179 ASP HB3 . 30048 1 365 . 1 1 39 39 ASP C C 13 179.3994 0.6 . 1 . 18855 . A 179 ASP C . 30048 1 366 . 1 1 39 39 ASP CA C 13 57.4885 0.6 . 1 . 18060 . A 179 ASP CA . 30048 1 367 . 1 1 39 39 ASP CB C 13 40.0303 0.6 . 1 . 18063 . A 179 ASP CB . 30048 1 368 . 1 1 39 39 ASP N N 15 118.2440 0.3 . 1 . 18067 . A 179 ASP N . 30048 1 369 . 1 1 40 40 SER H H 1 8.5287 0.03 . 1 . 19328 . A 180 SER H . 30048 1 370 . 1 1 40 40 SER HA H 1 4.3130 0.03 . 1 . 24716 . A 180 SER HA . 30048 1 371 . 1 1 40 40 SER HB2 H 1 4.1780 0.03 . 2 . 22205 . A 180 SER HB2 . 30048 1 372 . 1 1 40 40 SER HB3 H 1 3.7080 0.03 . 2 . 22208 . A 180 SER HB3 . 30048 1 373 . 1 1 40 40 SER C C 13 175.3164 0.6 . 1 . . . A 180 SER C . 30048 1 374 . 1 1 40 40 SER CA C 13 61.8174 0.6 . 1 . 18162 . A 180 SER CA . 30048 1 375 . 1 1 40 40 SER CB C 13 63.4252 0.6 . 1 . 18159 . A 180 SER CB . 30048 1 376 . 1 1 40 40 SER N N 15 116.5274 0.3 . 1 . 19330 . A 180 SER N . 30048 1 377 . 1 1 41 41 LEU H H 1 7.8502 0.03 . 1 . 19271 . A 181 LEU H . 30048 1 378 . 1 1 41 41 LEU HA H 1 4.4920 0.03 . 1 . 22112 . A 181 LEU HA . 30048 1 379 . 1 1 41 41 LEU HB2 H 1 1.9170 0.03 . 2 . 22115 . A 181 LEU HB2 . 30048 1 380 . 1 1 41 41 LEU HB3 H 1 1.7170 0.03 . 2 . 22118 . A 181 LEU HB3 . 30048 1 381 . 1 1 41 41 LEU HG H 1 1.7930 0.03 . 1 . 24614 . A 181 LEU HG . 30048 1 382 . 1 1 41 41 LEU HD11 H 1 0.8426 0.03 . 2 . 24617 . A 181 LEU HD11 . 30048 1 383 . 1 1 41 41 LEU HD12 H 1 0.8426 0.03 . 2 . 24617 . A 181 LEU HD12 . 30048 1 384 . 1 1 41 41 LEU HD13 H 1 0.8426 0.03 . 2 . 24617 . A 181 LEU HD13 . 30048 1 385 . 1 1 41 41 LEU HD21 H 1 0.8020 0.03 . 2 . 24617 . A 181 LEU HD21 . 30048 1 386 . 1 1 41 41 LEU HD22 H 1 0.8020 0.03 . 2 . 24617 . A 181 LEU HD22 . 30048 1 387 . 1 1 41 41 LEU HD23 H 1 0.8020 0.03 . 2 . 24617 . A 181 LEU HD23 . 30048 1 388 . 1 1 41 41 LEU C C 13 176.9549 0.6 . 1 . 18852 . A 181 LEU C . 30048 1 389 . 1 1 41 41 LEU CA C 13 55.3857 0.6 . 1 . 19272 . A 181 LEU CA . 30048 1 390 . 1 1 41 41 LEU CB C 13 43.2890 0.6 . 1 . 18051 . A 181 LEU CB . 30048 1 391 . 1 1 41 41 LEU CG C 13 28.7850 0.6 . 1 . 21200 . A 181 LEU CG . 30048 1 392 . 1 1 41 41 LEU CD1 C 13 24.9440 0.6 . 2 . 21203 . A 181 LEU CD1 . 30048 1 393 . 1 1 41 41 LEU CD2 C 13 24.9440 0.6 . 2 . 21203 . A 181 LEU CD2 . 30048 1 394 . 1 1 41 41 LEU N N 15 118.5036 0.3 . 1 . 19273 . A 181 LEU N . 30048 1 395 . 1 1 42 42 LYS H H 1 7.7169 0.03 . 1 . 19232 . A 182 LYS H . 30048 1 396 . 1 1 42 42 LYS HA H 1 3.7210 0.03 . 1 . 22082 . A 182 LYS HA . 30048 1 397 . 1 1 42 42 LYS HB2 H 1 2.0150 0.03 . 2 . 22085 . A 182 LYS HB2 . 30048 1 398 . 1 1 42 42 LYS HB3 H 1 1.8930 0.03 . 2 . 22088 . A 182 LYS HB3 . 30048 1 399 . 1 1 42 42 LYS HG2 H 1 1.4535 0.03 . 2 . 24584 . A 182 LYS HG2 . 30048 1 400 . 1 1 42 42 LYS HG3 H 1 1.3882 0.03 . 2 . 24584 . A 182 LYS HG3 . 30048 1 401 . 1 1 42 42 LYS HD2 H 1 1.6720 0.03 . 2 . 24587 . A 182 LYS HD2 . 30048 1 402 . 1 1 42 42 LYS HD3 H 1 1.6720 0.03 . 2 . 24587 . A 182 LYS HD3 . 30048 1 403 . 1 1 42 42 LYS HE2 H 1 2.9630 0.03 . 2 . 24575 . A 182 LYS HE2 . 30048 1 404 . 1 1 42 42 LYS HE3 H 1 2.9630 0.03 . 2 . 24575 . A 182 LYS HE3 . 30048 1 405 . 1 1 42 42 LYS C C 13 177.6918 0.6 . 1 . 18810 . A 182 LYS C . 30048 1 406 . 1 1 42 42 LYS CA C 13 61.7971 0.6 . 1 . 19230 . A 182 LYS CA . 30048 1 407 . 1 1 42 42 LYS CB C 13 32.2401 0.6 . 1 . 17976 . A 182 LYS CB . 30048 1 408 . 1 1 42 42 LYS CG C 13 24.6110 0.6 . 1 . 21173 . A 182 LYS CG . 30048 1 409 . 1 1 42 42 LYS CD C 13 30.0220 0.6 . 1 . 21164 . A 182 LYS CD . 30048 1 410 . 1 1 42 42 LYS CE C 13 42.2120 0.6 . 1 . 21161 . A 182 LYS CE . 30048 1 411 . 1 1 42 42 LYS N N 15 120.0011 0.3 . 1 . 19234 . A 182 LYS N . 30048 1 412 . 1 1 43 43 LYS H H 1 8.5760 0.03 . 1 . 19541 . A 183 LYS H . 30048 1 413 . 1 1 43 43 LYS HA H 1 4.0760 0.03 . 1 . 21920 . A 183 LYS HA . 30048 1 414 . 1 1 43 43 LYS HB2 H 1 1.8700 0.03 . 2 . 21914 . A 183 LYS HB2 . 30048 1 415 . 1 1 43 43 LYS HB3 H 1 1.8700 0.03 . 2 . 21914 . A 183 LYS HB3 . 30048 1 416 . 1 1 43 43 LYS HG2 H 1 1.5250 0.03 . 2 . 24272 . A 183 LYS HG2 . 30048 1 417 . 1 1 43 43 LYS HG3 H 1 1.4140 0.03 . 2 . 24275 . A 183 LYS HG3 . 30048 1 418 . 1 1 43 43 LYS HD2 H 1 1.7360 0.03 . 2 . 24269 . A 183 LYS HD2 . 30048 1 419 . 1 1 43 43 LYS HD3 H 1 1.7360 0.03 . 2 . 24269 . A 183 LYS HD3 . 30048 1 420 . 1 1 43 43 LYS HE2 H 1 3.0210 0.03 . 2 . 24263 . A 183 LYS HE2 . 30048 1 421 . 1 1 43 43 LYS HE3 H 1 3.0210 0.03 . 2 . 24263 . A 183 LYS HE3 . 30048 1 422 . 1 1 43 43 LYS C C 13 178.1952 0.6 . 1 . 18792 . A 183 LYS C . 30048 1 423 . 1 1 43 43 LYS CA C 13 60.1663 0.6 . 1 . 17940 . A 183 LYS CA . 30048 1 424 . 1 1 43 43 LYS CB C 13 31.7648 0.6 . 1 . 17943 . A 183 LYS CB . 30048 1 425 . 1 1 43 43 LYS CG C 13 25.3680 0.6 . 1 . 20966 . A 183 LYS CG . 30048 1 426 . 1 1 43 43 LYS CD C 13 29.2610 0.6 . 1 . 20963 . A 183 LYS CD . 30048 1 427 . 1 1 43 43 LYS CE C 13 42.2580 0.6 . 1 . 20960 . A 183 LYS CE . 30048 1 428 . 1 1 43 43 LYS N N 15 120.3788 0.3 . 1 . 19543 . A 183 LYS N . 30048 1 429 . 1 1 44 44 ALA H H 1 8.3537 0.03 . 1 . 19121 . A 184 ALA H . 30048 1 430 . 1 1 44 44 ALA HA H 1 4.0360 0.03 . 1 . 22379 . A 184 ALA HA . 30048 1 431 . 1 1 44 44 ALA HB1 H 1 1.3830 0.03 . 1 . 22382 . A 184 ALA HB1 . 30048 1 432 . 1 1 44 44 ALA HB2 H 1 1.3830 0.03 . 1 . 22382 . A 184 ALA HB2 . 30048 1 433 . 1 1 44 44 ALA HB3 H 1 1.3830 0.03 . 1 . 22382 . A 184 ALA HB3 . 30048 1 434 . 1 1 44 44 ALA C C 13 180.8680 0.6 . 1 . 18711 . A 184 ALA C . 30048 1 435 . 1 1 44 44 ALA CA C 13 54.8043 0.6 . 1 . 17766 . A 184 ALA CA . 30048 1 436 . 1 1 44 44 ALA CB C 13 17.6193 0.6 . 1 . 17769 . A 184 ALA CB . 30048 1 437 . 1 1 44 44 ALA N N 15 122.3228 0.3 . 1 . 19123 . A 184 ALA N . 30048 1 438 . 1 1 45 45 LEU H H 1 8.1620 0.03 . 1 . 18221 . A 185 LEU H . 30048 1 439 . 1 1 45 45 LEU HA H 1 3.9550 0.03 . 1 . 21989 . A 185 LEU HA . 30048 1 440 . 1 1 45 45 LEU HB2 H 1 1.6900 0.03 . 2 . 21992 . A 185 LEU HB2 . 30048 1 441 . 1 1 45 45 LEU HB3 H 1 1.3400 0.03 . 2 . 21995 . A 185 LEU HB3 . 30048 1 442 . 1 1 45 45 LEU HG H 1 1.8300 0.03 . 1 . 24395 . A 185 LEU HG . 30048 1 443 . 1 1 45 45 LEU HD11 H 1 0.7466 0.03 . 2 . 24404 . A 185 LEU HD11 . 30048 1 444 . 1 1 45 45 LEU HD12 H 1 0.7466 0.03 . 2 . 24404 . A 185 LEU HD12 . 30048 1 445 . 1 1 45 45 LEU HD13 H 1 0.7466 0.03 . 2 . 24404 . A 185 LEU HD13 . 30048 1 446 . 1 1 45 45 LEU HD21 H 1 0.7600 0.03 . 2 . 24404 . A 185 LEU HD21 . 30048 1 447 . 1 1 45 45 LEU HD22 H 1 0.7600 0.03 . 2 . 24404 . A 185 LEU HD22 . 30048 1 448 . 1 1 45 45 LEU HD23 H 1 0.7600 0.03 . 2 . 24404 . A 185 LEU HD23 . 30048 1 449 . 1 1 45 45 LEU C C 13 179.3742 0.6 . 1 . 18918 . A 185 LEU C . 30048 1 450 . 1 1 45 45 LEU CA C 13 58.2012 0.6 . 1 . 18213 . A 185 LEU CA . 30048 1 451 . 1 1 45 45 LEU CB C 13 40.2530 0.6 . 1 . 18219 . A 185 LEU CB . 30048 1 452 . 1 1 45 45 LEU CG C 13 27.6380 0.6 . 1 . 21056 . A 185 LEU CG . 30048 1 453 . 1 1 45 45 LEU CD1 C 13 25.7130 0.6 . 2 . 21059 . A 185 LEU CD1 . 30048 1 454 . 1 1 45 45 LEU CD2 C 13 23.7410 0.6 . 2 . 21062 . A 185 LEU CD2 . 30048 1 455 . 1 1 45 45 LEU N N 15 115.7195 0.3 . 1 . 18223 . A 185 LEU N . 30048 1 456 . 1 1 46 46 MET H H 1 8.5116 0.03 . 1 . 19157 . A 186 MET H . 30048 1 457 . 1 1 46 46 MET HA H 1 4.3590 0.03 . 1 . 22193 . A 186 MET HA . 30048 1 458 . 1 1 46 46 MET HB2 H 1 2.6380 0.03 . 2 . 22196 . A 186 MET HB2 . 30048 1 459 . 1 1 46 46 MET HB3 H 1 2.2390 0.03 . 2 . 22199 . A 186 MET HB3 . 30048 1 460 . 1 1 46 46 MET HG2 H 1 2.7640 0.03 . 2 . 24704 . A 186 MET HG2 . 30048 1 461 . 1 1 46 46 MET HG3 H 1 2.6510 0.03 . 2 . 24707 . A 186 MET HG3 . 30048 1 462 . 1 1 46 46 MET HE1 H 1 2.1026 0.03 . 1 . . . A 186 MET HE1 . 30048 1 463 . 1 1 46 46 MET HE2 H 1 2.1026 0.03 . 1 . . . A 186 MET HE2 . 30048 1 464 . 1 1 46 46 MET HE3 H 1 2.1026 0.03 . 1 . . . A 186 MET HE3 . 30048 1 465 . 1 1 46 46 MET C C 13 180.6711 0.6 . 1 . 18744 . A 186 MET C . 30048 1 466 . 1 1 46 46 MET CA C 13 59.1188 0.6 . 1 . 17838 . A 186 MET CA . 30048 1 467 . 1 1 46 46 MET CB C 13 32.3023 0.6 . 1 . 17847 . A 186 MET CB . 30048 1 468 . 1 1 46 46 MET CG C 13 32.2960 0.6 . 1 . 21278 . A 186 MET CG . 30048 1 469 . 1 1 46 46 MET CE C 13 16.8859 0.6 . 1 . . . A 186 MET CE . 30048 1 470 . 1 1 46 46 MET N N 15 121.5742 0.3 . 1 . 19159 . A 186 MET N . 30048 1 471 . 1 1 47 47 MET H H 1 8.2030 0.03 . 1 . 18041 . A 187 MET H . 30048 1 472 . 1 1 47 47 MET HA H 1 4.2900 0.03 . 1 . 22304 . A 187 MET HA . 30048 1 473 . 1 1 47 47 MET HB2 H 1 2.1930 0.03 . 2 . 22310 . A 187 MET HB2 . 30048 1 474 . 1 1 47 47 MET HB3 H 1 2.1930 0.03 . 2 . 22310 . A 187 MET HB3 . 30048 1 475 . 1 1 47 47 MET HG2 H 1 2.7390 0.03 . 2 . 24848 . A 187 MET HG2 . 30048 1 476 . 1 1 47 47 MET HG3 H 1 2.7390 0.03 . 2 . 24848 . A 187 MET HG3 . 30048 1 477 . 1 1 47 47 MET HE1 H 1 2.1169 0.03 . 1 . . . A 187 MET HE1 . 30048 1 478 . 1 1 47 47 MET HE2 H 1 2.1169 0.03 . 1 . . . A 187 MET HE2 . 30048 1 479 . 1 1 47 47 MET HE3 H 1 2.1169 0.03 . 1 . . . A 187 MET HE3 . 30048 1 480 . 1 1 47 47 MET C C 13 176.8890 0.6 . 1 . 18849 . A 187 MET C . 30048 1 481 . 1 1 47 47 MET CA C 13 58.0739 0.6 . 1 . 19269 . A 187 MET CA . 30048 1 482 . 1 1 47 47 MET CB C 13 32.6236 0.6 . 1 . 18042 . A 187 MET CB . 30048 1 483 . 1 1 47 47 MET CG C 13 32.0360 0.6 . 1 . 21374 . A 187 MET CG . 30048 1 484 . 1 1 47 47 MET CE C 13 16.7246 0.6 . 1 . . . A 187 MET CE . 30048 1 485 . 1 1 47 47 MET N N 15 118.5399 0.3 . 1 . 18043 . A 187 MET N . 30048 1 486 . 1 1 48 48 ARG H H 1 7.3401 0.03 . 1 . 19319 . A 188 ARG H . 30048 1 487 . 1 1 48 48 ARG HA H 1 4.5200 0.03 . 1 . 22508 . A 188 ARG HA . 30048 1 488 . 1 1 48 48 ARG HB2 H 1 2.2590 0.03 . 2 . 22502 . A 188 ARG HB2 . 30048 1 489 . 1 1 48 48 ARG HB3 H 1 1.5750 0.03 . 2 . 22505 . A 188 ARG HB3 . 30048 1 490 . 1 1 48 48 ARG HG2 H 1 1.7130 0.03 . 2 . 25139 . A 188 ARG HG2 . 30048 1 491 . 1 1 48 48 ARG HG3 H 1 1.7130 0.03 . 2 . 25139 . A 188 ARG HG3 . 30048 1 492 . 1 1 48 48 ARG HD2 H 1 3.1730 0.03 . 2 . 25115 . A 188 ARG HD2 . 30048 1 493 . 1 1 48 48 ARG HD3 H 1 3.0870 0.03 . 2 . 25136 . A 188 ARG HD3 . 30048 1 494 . 1 1 48 48 ARG C C 13 175.7770 0.6 . 1 . 18891 . A 188 ARG C . 30048 1 495 . 1 1 48 48 ARG CA C 13 54.9313 0.6 . 1 . 18150 . A 188 ARG CA . 30048 1 496 . 1 1 48 48 ARG CB C 13 30.3595 0.6 . 1 . 18153 . A 188 ARG CB . 30048 1 497 . 1 1 48 48 ARG CG C 13 27.6950 0.6 . 1 . 21599 . A 188 ARG CG . 30048 1 498 . 1 1 48 48 ARG CD C 13 43.2750 0.6 . 1 . 21587 . A 188 ARG CD . 30048 1 499 . 1 1 48 48 ARG N N 15 117.1584 0.3 . 1 . 19321 . A 188 ARG N . 30048 1 500 . 1 1 49 49 GLY H H 1 7.8683 0.03 . 1 . 19415 . A 189 GLY H . 30048 1 501 . 1 1 49 49 GLY HA2 H 1 4.0260 0.03 . 2 . 22094 . A 189 GLY HA2 . 30048 1 502 . 1 1 49 49 GLY HA3 H 1 3.8260 0.03 . 2 . 22097 . A 189 GLY HA3 . 30048 1 503 . 1 1 49 49 GLY C C 13 173.9111 0.6 . 1 . 18972 . A 189 GLY C . 30048 1 504 . 1 1 49 49 GLY CA C 13 46.2426 0.6 . 1 . 19416 . A 189 GLY CA . 30048 1 505 . 1 1 49 49 GLY N N 15 108.1658 0.3 . 1 . 19417 . A 189 GLY N . 30048 1 506 . 1 1 50 50 LEU H H 1 7.8588 0.03 . 1 . 17945 . A 190 LEU H . 30048 1 507 . 1 1 50 50 LEU HA H 1 4.6630 0.03 . 1 . 22346 . A 190 LEU HA . 30048 1 508 . 1 1 50 50 LEU HB2 H 1 1.5460 0.03 . 2 . 22352 . A 190 LEU HB2 . 30048 1 509 . 1 1 50 50 LEU HB3 H 1 1.0470 0.03 . 2 . 22355 . A 190 LEU HB3 . 30048 1 510 . 1 1 50 50 LEU HG H 1 1.4710 0.03 . 1 . 24905 . A 190 LEU HG . 30048 1 511 . 1 1 50 50 LEU HD11 H 1 0.7868 0.03 . 2 . 24911 . A 190 LEU HD11 . 30048 1 512 . 1 1 50 50 LEU HD12 H 1 0.7868 0.03 . 2 . 24911 . A 190 LEU HD12 . 30048 1 513 . 1 1 50 50 LEU HD13 H 1 0.7868 0.03 . 2 . 24911 . A 190 LEU HD13 . 30048 1 514 . 1 1 50 50 LEU HD21 H 1 0.8152 0.03 . 2 . 24911 . A 190 LEU HD21 . 30048 1 515 . 1 1 50 50 LEU HD22 H 1 0.8152 0.03 . 2 . 24911 . A 190 LEU HD22 . 30048 1 516 . 1 1 50 50 LEU HD23 H 1 0.8152 0.03 . 2 . 24911 . A 190 LEU HD23 . 30048 1 517 . 1 1 50 50 LEU C C 13 175.2560 0.6 . 1 . 18801 . A 190 LEU C . 30048 1 518 . 1 1 50 50 LEU CA C 13 53.0925 0.6 . 1 . 19221 . A 190 LEU CA . 30048 1 519 . 1 1 50 50 LEU CB C 13 45.0780 0.6 . 1 . 17952 . A 190 LEU CB . 30048 1 520 . 1 1 50 50 LEU CG C 13 26.5240 0.6 . 1 . 25172 . A 190 LEU CG . 30048 1 521 . 1 1 50 50 LEU CD1 C 13 25.9770 0.6 . 2 . 21422 . A 190 LEU CD1 . 30048 1 522 . 1 1 50 50 LEU CD2 C 13 23.0840 0.6 . 2 . 21425 . A 190 LEU CD2 . 30048 1 523 . 1 1 50 50 LEU N N 15 120.2314 0.3 . 1 . 17947 . A 190 LEU N . 30048 1 524 . 1 1 51 51 ILE H H 1 7.6551 0.03 . 1 . 18197 . A 191 ILE H . 30048 1 525 . 1 1 51 51 ILE HA H 1 4.6410 0.03 . 1 . . . A 191 ILE HA . 30048 1 526 . 1 1 51 51 ILE HB H 1 1.9693 0.03 . 1 . . . A 191 ILE HB . 30048 1 527 . 1 1 51 51 ILE HG12 H 1 1.1852 0.03 . 2 . . . A 191 ILE HG12 . 30048 1 528 . 1 1 51 51 ILE HG13 H 1 1.3488 0.03 . 2 . . . A 191 ILE HG13 . 30048 1 529 . 1 1 51 51 ILE HG21 H 1 0.9242 0.03 . 1 . . . A 191 ILE HG21 . 30048 1 530 . 1 1 51 51 ILE HG22 H 1 0.9242 0.03 . 1 . . . A 191 ILE HG22 . 30048 1 531 . 1 1 51 51 ILE HG23 H 1 0.9242 0.03 . 1 . . . A 191 ILE HG23 . 30048 1 532 . 1 1 51 51 ILE HD11 H 1 0.8692 0.03 . 1 . . . A 191 ILE HD11 . 30048 1 533 . 1 1 51 51 ILE HD12 H 1 0.8692 0.03 . 1 . . . A 191 ILE HD12 . 30048 1 534 . 1 1 51 51 ILE HD13 H 1 0.8692 0.03 . 1 . . . A 191 ILE HD13 . 30048 1 535 . 1 1 51 51 ILE C C 13 175.3260 0.6 . 1 . 18906 . A 191 ILE C . 30048 1 536 . 1 1 51 51 ILE CA C 13 57.9028 0.6 . 1 . 18192 . A 191 ILE CA . 30048 1 537 . 1 1 51 51 ILE CB C 13 39.3472 0.6 . 1 . 18201 . A 191 ILE CB . 30048 1 538 . 1 1 51 51 ILE CG1 C 13 26.2900 0.6 . 1 . . . A 191 ILE CG1 . 30048 1 539 . 1 1 51 51 ILE CG2 C 13 18.1457 0.6 . 1 . . . A 191 ILE CG2 . 30048 1 540 . 1 1 51 51 ILE CD1 C 13 12.9989 0.6 . 1 . . . A 191 ILE CD1 . 30048 1 541 . 1 1 51 51 ILE N N 15 116.0276 0.3 . 1 . 18199 . A 191 ILE N . 30048 1 542 . 1 1 52 52 PRO HA H 1 3.3940 0.03 . 1 . 22469 . A 192 PRO HA . 30048 1 543 . 1 1 52 52 PRO HB2 H 1 1.0230 0.03 . 2 . 22472 . A 192 PRO HB2 . 30048 1 544 . 1 1 52 52 PRO HB3 H 1 0.3430 0.03 . 2 . 22475 . A 192 PRO HB3 . 30048 1 545 . 1 1 52 52 PRO HG2 H 1 1.7820 0.03 . 2 . 25070 . A 192 PRO HG2 . 30048 1 546 . 1 1 52 52 PRO HG3 H 1 1.2350 0.03 . 2 . 25073 . A 192 PRO HG3 . 30048 1 547 . 1 1 52 52 PRO HD2 H 1 3.8120 0.03 . 2 . 25061 . A 192 PRO HD2 . 30048 1 548 . 1 1 52 52 PRO HD3 H 1 3.6900 0.03 . 2 . 25064 . A 192 PRO HD3 . 30048 1 549 . 1 1 52 52 PRO C C 13 176.7548 0.6 . 1 . 19860 . A 192 PRO C . 30048 1 550 . 1 1 52 52 PRO CA C 13 66.2716 0.6 . 1 . 19395 . A 192 PRO CA . 30048 1 551 . 1 1 52 52 PRO CB C 13 30.2858 0.6 . 1 . 18297 . A 192 PRO CB . 30048 1 552 . 1 1 52 52 PRO CG C 13 27.3960 0.6 . 1 . 21554 . A 192 PRO CG . 30048 1 553 . 1 1 52 52 PRO CD C 13 50.3910 0.6 . 1 . 21548 . A 192 PRO CD . 30048 1 554 . 1 1 53 53 GLU H H 1 8.7007 0.03 . 1 . 19394 . A 193 GLU H . 30048 1 555 . 1 1 53 53 GLU HA H 1 4.0140 0.03 . 1 . 22385 . A 193 GLU HA . 30048 1 556 . 1 1 53 53 GLU HB2 H 1 2.0250 0.03 . 2 . 25175 . A 193 GLU HB2 . 30048 1 557 . 1 1 53 53 GLU HB3 H 1 1.9550 0.03 . 2 . 22388 . A 193 GLU HB3 . 30048 1 558 . 1 1 53 53 GLU HG2 H 1 2.4590 0.03 . 2 . 24950 . A 193 GLU HG2 . 30048 1 559 . 1 1 53 53 GLU HG3 H 1 2.1730 0.03 . 2 . 24953 . A 193 GLU HG3 . 30048 1 560 . 1 1 53 53 GLU C C 13 177.4533 0.6 . 1 . 18951 . A 193 GLU C . 30048 1 561 . 1 1 53 53 GLU CA C 13 59.8499 0.6 . 1 . 18294 . A 193 GLU CA . 30048 1 562 . 1 1 53 53 GLU CB C 13 28.7439 0.6 . 1 . 18300 . A 193 GLU CB . 30048 1 563 . 1 1 53 53 GLU CG C 13 37.9580 0.6 . 1 . 21467 . A 193 GLU CG . 30048 1 564 . 1 1 53 53 GLU N N 15 112.2600 0.3 . 1 . 19396 . A 193 GLU N . 30048 1 565 . 1 1 54 54 CYS H H 1 7.8235 0.03 . 1 . 19361 . A 194 CYS H . 30048 1 566 . 1 1 54 54 CYS HA H 1 4.8450 0.03 . 1 . 22292 . A 194 CYS HA . 30048 1 567 . 1 1 54 54 CYS HB2 H 1 3.3950 0.03 . 2 . 22295 . A 194 CYS HB2 . 30048 1 568 . 1 1 54 54 CYS HB3 H 1 3.1590 0.03 . 2 . 22298 . A 194 CYS HB3 . 30048 1 569 . 1 1 54 54 CYS C C 13 173.3014 0.6 . 1 . 18924 . A 194 CYS C . 30048 1 570 . 1 1 54 54 CYS CA C 13 58.4937 0.6 . 1 . 18234 . A 194 CYS CA . 30048 1 571 . 1 1 54 54 CYS CB C 13 29.1463 0.6 . 1 . 18237 . A 194 CYS CB . 30048 1 572 . 1 1 54 54 CYS N N 15 115.6600 0.3 . 1 . 19363 . A 194 CYS N . 30048 1 573 . 1 1 55 55 CYS H H 1 8.1222 0.03 . 1 . 19313 . A 195 CYS H . 30048 1 574 . 1 1 55 55 CYS HA H 1 5.5430 0.03 . 1 . 21770 . A 195 CYS HA . 30048 1 575 . 1 1 55 55 CYS HB2 H 1 3.1350 0.03 . 2 . 21773 . A 195 CYS HB2 . 30048 1 576 . 1 1 55 55 CYS HB3 H 1 3.0060 0.03 . 2 . 21776 . A 195 CYS HB3 . 30048 1 577 . 1 1 55 55 CYS C C 13 172.1026 0.6 . 1 . 18882 . A 195 CYS C . 30048 1 578 . 1 1 55 55 CYS CA C 13 58.5374 0.6 . 1 . . . A 195 CYS CA . 30048 1 579 . 1 1 55 55 CYS CB C 13 32.9644 0.6 . 1 . 18138 . A 195 CYS CB . 30048 1 580 . 1 1 55 55 CYS N N 15 117.4450 0.3 . 1 . 19315 . A 195 CYS N . 30048 1 581 . 1 1 56 56 ALA H H 1 9.3420 0.03 . 1 . 19082 . A 196 ALA H . 30048 1 582 . 1 1 56 56 ALA HA H 1 4.6850 0.03 . 1 . 22271 . A 196 ALA HA . 30048 1 583 . 1 1 56 56 ALA HB1 H 1 1.3850 0.03 . 1 . 22274 . A 196 ALA HB1 . 30048 1 584 . 1 1 56 56 ALA HB2 H 1 1.3850 0.03 . 1 . 22274 . A 196 ALA HB2 . 30048 1 585 . 1 1 56 56 ALA HB3 H 1 1.3850 0.03 . 1 . 22274 . A 196 ALA HB3 . 30048 1 586 . 1 1 56 56 ALA C C 13 174.6987 0.6 . 1 . 18672 . A 196 ALA C . 30048 1 587 . 1 1 56 56 ALA CA C 13 51.1615 0.6 . 1 . 19083 . A 196 ALA CA . 30048 1 588 . 1 1 56 56 ALA CB C 13 23.0762 0.6 . 1 . 17688 . A 196 ALA CB . 30048 1 589 . 1 1 56 56 ALA N N 15 123.7462 0.3 . 1 . 19084 . A 196 ALA N . 30048 1 590 . 1 1 57 57 VAL H H 1 7.8847 0.03 . 1 . 19301 . A 197 VAL H . 30048 1 591 . 1 1 57 57 VAL HA H 1 5.0570 0.03 . 1 . 21923 . A 197 VAL HA . 30048 1 592 . 1 1 57 57 VAL HB H 1 1.2540 0.03 . 1 . 21926 . A 197 VAL HB . 30048 1 593 . 1 1 57 57 VAL HG11 H 1 0.0820 0.03 . 2 . 24299 . A 197 VAL HG11 . 30048 1 594 . 1 1 57 57 VAL HG12 H 1 0.0820 0.03 . 2 . 24299 . A 197 VAL HG12 . 30048 1 595 . 1 1 57 57 VAL HG13 H 1 0.0820 0.03 . 2 . 24299 . A 197 VAL HG13 . 30048 1 596 . 1 1 57 57 VAL HG21 H 1 -0.0250 0.03 . 2 . 24302 . A 197 VAL HG21 . 30048 1 597 . 1 1 57 57 VAL HG22 H 1 -0.0250 0.03 . 2 . 24302 . A 197 VAL HG22 . 30048 1 598 . 1 1 57 57 VAL HG23 H 1 -0.0250 0.03 . 2 . 24302 . A 197 VAL HG23 . 30048 1 599 . 1 1 57 57 VAL C C 13 174.0936 0.6 . 1 . 18873 . A 197 VAL C . 30048 1 600 . 1 1 57 57 VAL CA C 13 59.2446 0.6 . 1 . 18108 . A 197 VAL CA . 30048 1 601 . 1 1 57 57 VAL CB C 13 33.4924 0.6 . 1 . 18114 . A 197 VAL CB . 30048 1 602 . 1 1 57 57 VAL CG1 C 13 20.5130 0.6 . 2 . 20993 . A 197 VAL CG1 . 30048 1 603 . 1 1 57 57 VAL CG2 C 13 21.1910 0.6 . 2 . 20993 . A 197 VAL CG2 . 30048 1 604 . 1 1 57 57 VAL N N 15 117.8457 0.3 . 1 . 19303 . A 197 VAL N . 30048 1 605 . 1 1 58 58 TYR H H 1 8.9191 0.03 . 1 . 19127 . A 198 TYR H . 30048 1 606 . 1 1 58 58 TYR HA H 1 5.2260 0.03 . 1 . 22256 . A 198 TYR HA . 30048 1 607 . 1 1 58 58 TYR HB2 H 1 2.7990 0.03 . 2 . 22259 . A 198 TYR HB2 . 30048 1 608 . 1 1 58 58 TYR HB3 H 1 2.5720 0.03 . 2 . 22262 . A 198 TYR HB3 . 30048 1 609 . 1 1 58 58 TYR HD1 H 1 6.6100 0.03 . 3 . . . A 198 TYR HD1 . 30048 1 610 . 1 1 58 58 TYR HE1 H 1 6.4196 0.03 . 3 . . . A 198 TYR HE1 . 30048 1 611 . 1 1 58 58 TYR HE2 H 1 6.4576 0.03 . 3 . . . A 198 TYR HE2 . 30048 1 612 . 1 1 58 58 TYR C C 13 174.1828 0.6 . 1 . 18717 . A 198 TYR C . 30048 1 613 . 1 1 58 58 TYR CA C 13 56.3626 0.6 . 1 . 17781 . A 198 TYR CA . 30048 1 614 . 1 1 58 58 TYR CB C 13 42.1085 0.6 . 1 . 17784 . A 198 TYR CB . 30048 1 615 . 1 1 58 58 TYR CD1 C 13 133.3475 0.6 . 3 . . . A 198 TYR CD1 . 30048 1 616 . 1 1 58 58 TYR CE1 C 13 118.0224 0.6 . 3 . . . A 198 TYR CE1 . 30048 1 617 . 1 1 58 58 TYR CE2 C 13 118.0264 0.6 . 3 . . . A 198 TYR CE2 . 30048 1 618 . 1 1 58 58 TYR N N 15 122.1432 0.3 . 1 . 19129 . A 198 TYR N . 30048 1 619 . 1 1 59 59 ARG H H 1 8.9094 0.03 . 1 . 19298 . A 199 ARG H . 30048 1 620 . 1 1 59 59 ARG HA H 1 5.1570 0.03 . 1 . 21827 . A 199 ARG HA . 30048 1 621 . 1 1 59 59 ARG HB2 H 1 2.0350 0.03 . 2 . 21830 . A 199 ARG HB2 . 30048 1 622 . 1 1 59 59 ARG HB3 H 1 1.7190 0.03 . 2 . 21833 . A 199 ARG HB3 . 30048 1 623 . 1 1 59 59 ARG HG2 H 1 1.6950 0.03 . 2 . 24179 . A 199 ARG HG2 . 30048 1 624 . 1 1 59 59 ARG HG3 H 1 1.5190 0.03 . 2 . 24161 . A 199 ARG HG3 . 30048 1 625 . 1 1 59 59 ARG HD2 H 1 3.1420 0.03 . 2 . 24125 . A 199 ARG HD2 . 30048 1 626 . 1 1 59 59 ARG HD3 H 1 3.0080 0.03 . 2 . 24128 . A 199 ARG HD3 . 30048 1 627 . 1 1 59 59 ARG C C 13 174.3055 0.6 . 1 . 20514 . A 199 ARG C . 30048 1 628 . 1 1 59 59 ARG CA C 13 53.8403 0.6 . 1 . 20510 . A 199 ARG CA . 30048 1 629 . 1 1 59 59 ARG CB C 13 33.6579 0.6 . 1 . 20518 . A 199 ARG CB . 30048 1 630 . 1 1 59 59 ARG CG C 13 26.8880 0.6 . 1 . 20903 . A 199 ARG CG . 30048 1 631 . 1 1 59 59 ARG CD C 13 43.9970 0.6 . 1 . 20900 . A 199 ARG CD . 30048 1 632 . 1 1 59 59 ARG N N 15 118.0458 0.3 . 1 . 19300 . A 199 ARG N . 30048 1 633 . 1 1 60 60 ILE H H 1 9.3433 0.03 . 1 . 19097 . A 200 ILE H . 30048 1 634 . 1 1 60 60 ILE HA H 1 4.8290 0.03 . 1 . 21620 . A 200 ILE HA . 30048 1 635 . 1 1 60 60 ILE HB H 1 1.7570 0.03 . 1 . 21626 . A 200 ILE HB . 30048 1 636 . 1 1 60 60 ILE HG12 H 1 1.2040 0.03 . 2 . 23888 . A 200 ILE HG12 . 30048 1 637 . 1 1 60 60 ILE HG13 H 1 0.9100 0.03 . 2 . 23891 . A 200 ILE HG13 . 30048 1 638 . 1 1 60 60 ILE HG21 H 1 0.6210 0.03 . 1 . 23894 . A 200 ILE HG21 . 30048 1 639 . 1 1 60 60 ILE HG22 H 1 0.6210 0.03 . 1 . 23894 . A 200 ILE HG22 . 30048 1 640 . 1 1 60 60 ILE HG23 H 1 0.6210 0.03 . 1 . 23894 . A 200 ILE HG23 . 30048 1 641 . 1 1 60 60 ILE HD11 H 1 0.3310 0.03 . 1 . 23897 . A 200 ILE HD11 . 30048 1 642 . 1 1 60 60 ILE HD12 H 1 0.3310 0.03 . 1 . 23897 . A 200 ILE HD12 . 30048 1 643 . 1 1 60 60 ILE HD13 H 1 0.3310 0.03 . 1 . 23897 . A 200 ILE HD13 . 30048 1 644 . 1 1 60 60 ILE C C 13 176.0587 0.6 . 1 . 18690 . A 200 ILE C . 30048 1 645 . 1 1 60 60 ILE CA C 13 59.8256 0.6 . 1 . 17712 . A 200 ILE CA . 30048 1 646 . 1 1 60 60 ILE CB C 13 37.4106 0.6 . 1 . 17718 . A 200 ILE CB . 30048 1 647 . 1 1 60 60 ILE CG1 C 13 27.2920 0.6 . 1 . 20699 . A 200 ILE CG1 . 30048 1 648 . 1 1 60 60 ILE CG2 C 13 17.0410 0.6 . 1 . 20702 . A 200 ILE CG2 . 30048 1 649 . 1 1 60 60 ILE CD1 C 13 11.2360 0.6 . 1 . 20705 . A 200 ILE CD1 . 30048 1 650 . 1 1 60 60 ILE N N 15 123.4593 0.3 . 1 . 19099 . A 200 ILE N . 30048 1 651 . 1 1 61 61 GLN H H 1 8.9330 0.03 . 1 . 19001 . A 201 GLN H . 30048 1 652 . 1 1 61 61 GLN HA H 1 4.6413 0.03 . 1 . . . A 201 GLN HA . 30048 1 653 . 1 1 61 61 GLN HB2 H 1 1.8910 0.03 . 2 . . . A 201 GLN HB2 . 30048 1 654 . 1 1 61 61 GLN HB3 H 1 1.7890 0.03 . 2 . . . A 201 GLN HB3 . 30048 1 655 . 1 1 61 61 GLN HG2 H 1 2.2939 0.03 . 2 . . . A 201 GLN HG2 . 30048 1 656 . 1 1 61 61 GLN HG3 H 1 2.2200 0.03 . 2 . . . A 201 GLN HG3 . 30048 1 657 . 1 1 61 61 GLN HE21 H 1 7.6583 0.03 . 2 . . . A 201 GLN HE21 . 30048 1 658 . 1 1 61 61 GLN HE22 H 1 6.8321 0.03 . 2 . . . A 201 GLN HE22 . 30048 1 659 . 1 1 61 61 GLN C C 13 175.1499 0.6 . 1 . 18609 . A 201 GLN C . 30048 1 660 . 1 1 61 61 GLN CA C 13 54.7327 0.6 . 1 . 17532 . A 201 GLN CA . 30048 1 661 . 1 1 61 61 GLN CB C 13 31.8650 0.6 . 1 . 17538 . A 201 GLN CB . 30048 1 662 . 1 1 61 61 GLN CG C 13 33.6690 0.6 . 1 . . . A 201 GLN CG . 30048 1 663 . 1 1 61 61 GLN N N 15 128.2574 0.3 . 1 . 19003 . A 201 GLN N . 30048 1 664 . 1 1 61 61 GLN NE2 N 15 112.3539 0.3 . 1 . . . A 201 GLN NE2 . 30048 1 665 . 1 1 62 62 ASP HA H 1 4.2880 0.03 . 1 . 21638 . A 202 ASP HA . 30048 1 666 . 1 1 62 62 ASP HB2 H 1 2.9240 0.03 . 2 . 21641 . A 202 ASP HB2 . 30048 1 667 . 1 1 62 62 ASP HB3 H 1 2.6800 0.03 . 2 . 21647 . A 202 ASP HB3 . 30048 1 668 . 1 1 62 62 ASP C C 13 175.9544 0.6 . 1 . 18618 . A 202 ASP C . 30048 1 669 . 1 1 62 62 ASP CA C 13 55.6899 0.6 . 1 . 19011 . A 202 ASP CA . 30048 1 670 . 1 1 62 62 ASP CB C 13 39.8913 0.6 . 1 . . . A 202 ASP CB . 30048 1 671 . 1 1 63 63 GLY H H 1 8.2332 0.03 . 1 . 19010 . A 203 GLY H . 30048 1 672 . 1 1 63 63 GLY HA2 H 1 4.1170 0.03 . 2 . 22061 . A 203 GLY HA2 . 30048 1 673 . 1 1 63 63 GLY HA3 H 1 3.4690 0.03 . 2 . 22064 . A 203 GLY HA3 . 30048 1 674 . 1 1 63 63 GLY C C 13 173.4187 0.6 . 1 . 18621 . A 203 GLY C . 30048 1 675 . 1 1 63 63 GLY CA C 13 45.4612 0.6 . 1 . 17559 . A 203 GLY CA . 30048 1 676 . 1 1 63 63 GLY N N 15 102.72 0.3 . 1 . 19012 . A 203 GLY N . 30048 1 677 . 1 1 64 64 GLU H H 1 7.7988 0.03 . 1 . 19199 . A 204 GLU H . 30048 1 678 . 1 1 64 64 GLU HA H 1 4.5380 0.03 . 1 . 21797 . A 204 GLU HA . 30048 1 679 . 1 1 64 64 GLU HB2 H 1 2.0090 0.03 . 2 . 21803 . A 204 GLU HB2 . 30048 1 680 . 1 1 64 64 GLU HB3 H 1 1.9160 0.03 . 2 . 21806 . A 204 GLU HB3 . 30048 1 681 . 1 1 64 64 GLU HG2 H 1 2.2630 0.03 . 2 . 24137 . A 204 GLU HG2 . 30048 1 682 . 1 1 64 64 GLU HG3 H 1 2.1260 0.03 . 2 . 24140 . A 204 GLU HG3 . 30048 1 683 . 1 1 64 64 GLU C C 13 174.6992 0.6 . 1 . 18780 . A 204 GLU C . 30048 1 684 . 1 1 64 64 GLU CA C 13 54.5223 0.6 . 1 . 17916 . A 204 GLU CA . 30048 1 685 . 1 1 64 64 GLU CB C 13 32.5197 0.6 . 1 . 17922 . A 204 GLU CB . 30048 1 686 . 1 1 64 64 GLU CG C 13 36.0560 0.6 . 1 . 20852 . A 204 GLU CG . 30048 1 687 . 1 1 64 64 GLU N N 15 120.8144 0.3 . 1 . 19201 . A 204 GLU N . 30048 1 688 . 1 1 65 65 LYS H H 1 8.5218 0.03 . 1 . 19088 . A 205 LYS H . 30048 1 689 . 1 1 65 65 LYS HA H 1 4.3640 0.03 . 1 . 21674 . A 205 LYS HA . 30048 1 690 . 1 1 65 65 LYS HB2 H 1 1.3820 0.03 . 2 . 21680 . A 205 LYS HB2 . 30048 1 691 . 1 1 65 65 LYS HB3 H 1 1.1800 0.03 . 2 . 21683 . A 205 LYS HB3 . 30048 1 692 . 1 1 65 65 LYS HG2 H 1 1.0110 0.03 . 2 . 23966 . A 205 LYS HG2 . 30048 1 693 . 1 1 65 65 LYS HG3 H 1 0.6670 0.03 . 2 . 23972 . A 205 LYS HG3 . 30048 1 694 . 1 1 65 65 LYS HD2 H 1 0.9736 0.03 . 2 . 23966 . A 205 LYS HD2 . 30048 1 695 . 1 1 65 65 LYS HD3 H 1 0.8570 0.03 . 2 . 23969 . A 205 LYS HD3 . 30048 1 696 . 1 1 65 65 LYS HE2 H 1 2.0430 0.03 . 2 . 23957 . A 205 LYS HE2 . 30048 1 697 . 1 1 65 65 LYS HE3 H 1 2.0430 0.03 . 2 . 23957 . A 205 LYS HE3 . 30048 1 698 . 1 1 65 65 LYS C C 13 176.1203 0.6 . 1 . 18678 . A 205 LYS C . 30048 1 699 . 1 1 65 65 LYS CA C 13 56.6426 0.6 . 1 . 19086 . A 205 LYS CA . 30048 1 700 . 1 1 65 65 LYS CB C 13 32.7448 0.6 . 1 . 17697 . A 205 LYS CB . 30048 1 701 . 1 1 65 65 LYS CG C 13 25.2410 0.6 . 1 . 20753 . A 205 LYS CG . 30048 1 702 . 1 1 65 65 LYS CD C 13 29.4910 0.6 . 1 . 20750 . A 205 LYS CD . 30048 1 703 . 1 1 65 65 LYS CE C 13 41.0490 0.6 . 1 . 20744 . A 205 LYS CE . 30048 1 704 . 1 1 65 65 LYS N N 15 123.6152 0.3 . 1 . 19090 . A 205 LYS N . 30048 1 705 . 1 1 66 66 LYS H H 1 9.3627 0.03 . 1 . 19022 . A 206 LYS H . 30048 1 706 . 1 1 66 66 LYS HA H 1 5.0503 0.03 . 1 . . . A 206 LYS HA . 30048 1 707 . 1 1 66 66 LYS HB2 H 1 1.8152 0.03 . 2 . . . A 206 LYS HB2 . 30048 1 708 . 1 1 66 66 LYS HB3 H 1 1.8700 0.03 . 2 . . . A 206 LYS HB3 . 30048 1 709 . 1 1 66 66 LYS HG2 H 1 1.4412 0.03 . 2 . . . A 206 LYS HG2 . 30048 1 710 . 1 1 66 66 LYS HD2 H 1 1.6943 0.03 . 2 . . . A 206 LYS HD2 . 30048 1 711 . 1 1 66 66 LYS HD3 H 1 1.6203 0.03 . 2 . . . A 206 LYS HD3 . 30048 1 712 . 1 1 66 66 LYS HE2 H 1 2.9729 0.03 . 2 . . . A 206 LYS HE2 . 30048 1 713 . 1 1 66 66 LYS C C 13 173.6626 0.6 . 1 . 18633 . A 206 LYS C . 30048 1 714 . 1 1 66 66 LYS CA C 13 52.0535 0.6 . 1 . 17583 . A 206 LYS CA . 30048 1 715 . 1 1 66 66 LYS CB C 13 32.9596 0.6 . 1 . 17589 . A 206 LYS CB . 30048 1 716 . 1 1 66 66 LYS CG C 13 24.2234 0.6 . 1 . . . A 206 LYS CG . 30048 1 717 . 1 1 66 66 LYS CD C 13 28.8859 0.6 . 1 . . . A 206 LYS CD . 30048 1 718 . 1 1 66 66 LYS CE C 13 42.4643 0.6 . 1 . . . A 206 LYS CE . 30048 1 719 . 1 1 66 66 LYS N N 15 126.8452 0.3 . 1 . 19024 . A 206 LYS N . 30048 1 720 . 1 1 67 67 PRO HA H 1 4.4750 0.03 . 1 . 21953 . A 207 PRO HA . 30048 1 721 . 1 1 67 67 PRO HB2 H 1 2.2660 0.03 . 2 . 21956 . A 207 PRO HB2 . 30048 1 722 . 1 1 67 67 PRO HB3 H 1 1.8610 0.03 . 2 . 21959 . A 207 PRO HB3 . 30048 1 723 . 1 1 67 67 PRO HG2 H 1 2.1430 0.03 . 2 . 24329 . A 207 PRO HG2 . 30048 1 724 . 1 1 67 67 PRO HG3 H 1 2.0350 0.03 . 2 . 24332 . A 207 PRO HG3 . 30048 1 725 . 1 1 67 67 PRO HD2 H 1 3.9370 0.03 . 2 . 25178 . A 207 PRO HD2 . 30048 1 726 . 1 1 67 67 PRO HD3 H 1 3.8590 0.03 . 2 . 24353 . A 207 PRO HD3 . 30048 1 727 . 1 1 67 67 PRO C C 13 176.3477 0.6 . 1 . 18738 . A 207 PRO C . 30048 1 728 . 1 1 67 67 PRO CA C 13 63.2533 0.6 . 1 . 19152 . A 207 PRO CA . 30048 1 729 . 1 1 67 67 PRO CB C 13 32.8013 0.6 . 1 . 17829 . A 207 PRO CB . 30048 1 730 . 1 1 67 67 PRO CG C 13 27.5150 0.6 . 1 . 21029 . A 207 PRO CG . 30048 1 731 . 1 1 67 67 PRO CD C 13 51.3160 0.6 . 1 . 21023 . A 207 PRO CD . 30048 1 732 . 1 1 68 68 ILE H H 1 8.0261 0.03 . 1 . 19151 . A 208 ILE H . 30048 1 733 . 1 1 68 68 ILE HA H 1 4.3800 0.03 . 1 . 22499 . A 208 ILE HA . 30048 1 734 . 1 1 68 68 ILE HB H 1 1.4840 0.03 . 1 . 22496 . A 208 ILE HB . 30048 1 735 . 1 1 68 68 ILE HG12 H 1 1.2030 0.03 . 2 . 25091 . A 208 ILE HG12 . 30048 1 736 . 1 1 68 68 ILE HG13 H 1 1.2030 0.03 . 2 . 25091 . A 208 ILE HG13 . 30048 1 737 . 1 1 68 68 ILE HG21 H 1 0.7350 0.03 . 1 . 25094 . A 208 ILE HG21 . 30048 1 738 . 1 1 68 68 ILE HG22 H 1 0.7350 0.03 . 1 . 25094 . A 208 ILE HG22 . 30048 1 739 . 1 1 68 68 ILE HG23 H 1 0.7350 0.03 . 1 . 25094 . A 208 ILE HG23 . 30048 1 740 . 1 1 68 68 ILE HD11 H 1 0.7171 0.03 . 1 . 25094 . A 208 ILE HD11 . 30048 1 741 . 1 1 68 68 ILE HD12 H 1 0.7171 0.03 . 1 . 25094 . A 208 ILE HD12 . 30048 1 742 . 1 1 68 68 ILE HD13 H 1 0.7171 0.03 . 1 . 25094 . A 208 ILE HD13 . 30048 1 743 . 1 1 68 68 ILE C C 13 174.8934 0.6 . 1 . 18741 . A 208 ILE C . 30048 1 744 . 1 1 68 68 ILE CA C 13 57.6879 0.6 . 1 . 17823 . A 208 ILE CA . 30048 1 745 . 1 1 68 68 ILE CB C 13 40.3126 0.6 . 1 . 17826 . A 208 ILE CB . 30048 1 746 . 1 1 68 68 ILE CG1 C 13 26.5780 0.6 . 1 . 21575 . A 208 ILE CG1 . 30048 1 747 . 1 1 68 68 ILE CG2 C 13 17.6350 0.6 . 1 . 21578 . A 208 ILE CG2 . 30048 1 748 . 1 1 68 68 ILE CD1 C 13 13.2810 0.6 . 1 . 21566 . A 208 ILE CD1 . 30048 1 749 . 1 1 68 68 ILE N N 15 122.0272 0.3 . 1 . 19153 . A 208 ILE N . 30048 1 750 . 1 1 69 69 GLY H H 1 8.4618 0.03 . 1 . 18314 . A 209 GLY H . 30048 1 751 . 1 1 69 69 GLY HA2 H 1 4.1010 0.03 . 2 . 21710 . A 209 GLY HA2 . 30048 1 752 . 1 1 69 69 GLY HA3 H 1 3.7590 0.03 . 2 . 21713 . A 209 GLY HA3 . 30048 1 753 . 1 1 69 69 GLY C C 13 176.3519 0.6 . 1 . 18963 . A 209 GLY C . 30048 1 754 . 1 1 69 69 GLY CA C 13 45.4315 0.6 . 1 . 18315 . A 209 GLY CA . 30048 1 755 . 1 1 69 69 GLY N N 15 111.1579 0.3 . 1 . 18316 . A 209 GLY N . 30048 1 756 . 1 1 70 70 TRP H H 1 8.9211 0.03 . 1 . 19040 . A 210 TRP H . 30048 1 757 . 1 1 70 70 TRP HA H 1 4.2360 0.03 . 1 . 22418 . A 210 TRP HA . 30048 1 758 . 1 1 70 70 TRP HB2 H 1 3.2270 0.03 . 2 . 22421 . A 210 TRP HB2 . 30048 1 759 . 1 1 70 70 TRP HB3 H 1 3.1490 0.03 . 2 . 22424 . A 210 TRP HB3 . 30048 1 760 . 1 1 70 70 TRP HD1 H 1 7.4681 0.03 . 1 . . . A 210 TRP HD1 . 30048 1 761 . 1 1 70 70 TRP HE1 H 1 9.7670 0.03 . 1 . . . A 210 TRP HE1 . 30048 1 762 . 1 1 70 70 TRP HE3 H 1 7.3092 0.03 . 1 . . . A 210 TRP HE3 . 30048 1 763 . 1 1 70 70 TRP HZ2 H 1 7.1822 0.03 . 1 . . . A 210 TRP HZ2 . 30048 1 764 . 1 1 70 70 TRP HZ3 H 1 6.7667 0.03 . 1 . . . A 210 TRP HZ3 . 30048 1 765 . 1 1 70 70 TRP HH2 H 1 6.6862 0.03 . 1 . . . A 210 TRP HH2 . 30048 1 766 . 1 1 70 70 TRP C C 13 176.2002 0.6 . 1 . 18648 . A 210 TRP C . 30048 1 767 . 1 1 70 70 TRP CA C 13 60.5930 0.6 . 1 . 17616 . A 210 TRP CA . 30048 1 768 . 1 1 70 70 TRP CB C 13 30.7385 0.6 . 1 . 18330 . A 210 TRP CB . 30048 1 769 . 1 1 70 70 TRP CD1 C 13 127.7932 0.6 . 1 . . . A 210 TRP CD1 . 30048 1 770 . 1 1 70 70 TRP CE3 C 13 119.3687 0.6 . 1 . . . A 210 TRP CE3 . 30048 1 771 . 1 1 70 70 TRP CZ2 C 13 115.6622 0.6 . 1 . . . A 210 TRP CZ2 . 30048 1 772 . 1 1 70 70 TRP CZ3 C 13 120.8499 0.6 . 1 . . . A 210 TRP CZ3 . 30048 1 773 . 1 1 70 70 TRP CH2 C 13 122.5858 0.6 . 1 . . . A 210 TRP CH2 . 30048 1 774 . 1 1 70 70 TRP N N 15 125.1196 0.3 . 1 . 19042 . A 210 TRP N . 30048 1 775 . 1 1 70 70 TRP NE1 N 15 129.0583 0.3 . 1 . . . A 210 TRP NE1 . 30048 1 776 . 1 1 71 71 ASP H H 1 8.5550 0.03 . 1 . 19385 . A 211 ASP H . 30048 1 777 . 1 1 71 71 ASP HA H 1 4.8950 0.03 . 1 . 22403 . A 211 ASP HA . 30048 1 778 . 1 1 71 71 ASP HB2 H 1 2.8980 0.03 . 2 . 22397 . A 211 ASP HB2 . 30048 1 779 . 1 1 71 71 ASP HB3 H 1 2.6790 0.03 . 2 . 22409 . A 211 ASP HB3 . 30048 1 780 . 1 1 71 71 ASP C C 13 175.0865 0.6 . 1 . 18942 . A 211 ASP C . 30048 1 781 . 1 1 71 71 ASP CA C 13 54.0844 0.6 . 1 . 17436 . A 211 ASP CA . 30048 1 782 . 1 1 71 71 ASP CB C 13 40.4942 0.6 . 1 . 18267 . A 211 ASP CB . 30048 1 783 . 1 1 71 71 ASP N N 15 114.1223 0.3 . 1 . 19387 . A 211 ASP N . 30048 1 784 . 1 1 72 72 THR H H 1 7.2458 0.03 . 1 . 18341 . A 212 THR H . 30048 1 785 . 1 1 72 72 THR HA H 1 3.8640 0.03 . 1 . 25181 . A 212 THR HA . 30048 1 786 . 1 1 72 72 THR HB H 1 3.9390 0.03 . 1 . 21707 . A 212 THR HB . 30048 1 787 . 1 1 72 72 THR HG21 H 1 1.2700 0.03 . 1 . 24011 . A 212 THR HG21 . 30048 1 788 . 1 1 72 72 THR HG22 H 1 1.2700 0.03 . 1 . 24011 . A 212 THR HG22 . 30048 1 789 . 1 1 72 72 THR HG23 H 1 1.2700 0.03 . 1 . 24011 . A 212 THR HG23 . 30048 1 790 . 1 1 72 72 THR C C 13 172.8128 0.6 . 1 . 18930 . A 212 THR C . 30048 1 791 . 1 1 72 72 THR CA C 13 63.3166 0.6 . 1 . 19371 . A 212 THR CA . 30048 1 792 . 1 1 72 72 THR CB C 13 70.0776 0.6 . 1 . 18243 . A 212 THR CB . 30048 1 793 . 1 1 72 72 THR CG2 C 13 21.6590 0.6 . 1 . 20771 . A 212 THR CG2 . 30048 1 794 . 1 1 72 72 THR N N 15 115.5169 0.3 . 1 . 18343 . A 212 THR N . 30048 1 795 . 1 1 73 73 ASP H H 1 7.4388 0.03 . 1 . 19037 . A 213 ASP H . 30048 1 796 . 1 1 73 73 ASP HA H 1 4.1800 0.03 . 1 . 21602 . A 213 ASP HA . 30048 1 797 . 1 1 73 73 ASP HB2 H 1 1.9020 0.03 . 2 . 21605 . A 213 ASP HB2 . 30048 1 798 . 1 1 73 73 ASP HB3 H 1 1.6600 0.03 . 2 . 21608 . A 213 ASP HB3 . 30048 1 799 . 1 1 73 73 ASP C C 13 177.2107 0.6 . 1 . 19973 . A 213 ASP C . 30048 1 800 . 1 1 73 73 ASP CA C 13 54.5391 0.6 . 1 . 17610 . A 213 ASP CA . 30048 1 801 . 1 1 73 73 ASP CB C 13 41.7408 0.6 . 1 . 17613 . A 213 ASP CB . 30048 1 802 . 1 1 73 73 ASP N N 15 125.7653 0.3 . 1 . 19039 . A 213 ASP N . 30048 1 803 . 1 1 74 74 ILE H H 1 9.0992 0.03 . 1 . 19939 . A 214 ILE H . 30048 1 804 . 1 1 74 74 ILE HA H 1 3.8450 0.03 . 1 . 22247 . A 214 ILE HA . 30048 1 805 . 1 1 74 74 ILE HB H 1 1.4080 0.03 . 1 . 22253 . A 214 ILE HB . 30048 1 806 . 1 1 74 74 ILE HG12 H 1 1.3980 0.03 . 2 . 24779 . A 214 ILE HG12 . 30048 1 807 . 1 1 74 74 ILE HG13 H 1 1.3980 0.03 . 2 . 24779 . A 214 ILE HG13 . 30048 1 808 . 1 1 74 74 ILE HG21 H 1 1.0450 0.03 . 1 . 24788 . A 214 ILE HG21 . 30048 1 809 . 1 1 74 74 ILE HG22 H 1 1.0450 0.03 . 1 . 24788 . A 214 ILE HG22 . 30048 1 810 . 1 1 74 74 ILE HG23 H 1 1.0450 0.03 . 1 . 24788 . A 214 ILE HG23 . 30048 1 811 . 1 1 74 74 ILE HD11 H 1 0.8020 0.03 . 1 . 24788 . A 214 ILE HD11 . 30048 1 812 . 1 1 74 74 ILE HD12 H 1 0.8020 0.03 . 1 . 24788 . A 214 ILE HD12 . 30048 1 813 . 1 1 74 74 ILE HD13 H 1 0.8020 0.03 . 1 . 24788 . A 214 ILE HD13 . 30048 1 814 . 1 1 74 74 ILE C C 13 176.3338 0.6 . 1 . 19952 . A 214 ILE C . 30048 1 815 . 1 1 74 74 ILE CA C 13 62.0524 0.6 . 1 . 19946 . A 214 ILE CA . 30048 1 816 . 1 1 74 74 ILE CB C 13 39.7604 0.6 . 1 . 19949 . A 214 ILE CB . 30048 1 817 . 1 1 74 74 ILE CG1 C 13 29.5910 0.6 . 1 . 21323 . A 214 ILE CG1 . 30048 1 818 . 1 1 74 74 ILE CG2 C 13 19.9410 0.6 . 1 . 21326 . A 214 ILE CG2 . 30048 1 819 . 1 1 74 74 ILE CD1 C 13 15.3960 0.6 . 1 . 21329 . A 214 ILE CD1 . 30048 1 820 . 1 1 74 74 ILE N N 15 128.8929 0.3 . 1 . 19941 . A 214 ILE N . 30048 1 821 . 1 1 75 75 SER H H 1 8.9697 0.03 . 1 . 19292 . A 215 SER H . 30048 1 822 . 1 1 75 75 SER HA H 1 3.9020 0.03 . 1 . 21734 . A 215 SER HA . 30048 1 823 . 1 1 75 75 SER HB2 H 1 3.5420 0.03 . 2 . 21731 . A 215 SER HB2 . 30048 1 824 . 1 1 75 75 SER HB3 H 1 3.9160 0.03 . 2 . 21731 . A 215 SER HB3 . 30048 1 825 . 1 1 75 75 SER C C 13 177.8391 0.6 . 1 . . . A 215 SER C . 30048 1 826 . 1 1 75 75 SER CA C 13 61.1926 0.6 . 1 . 18084 . A 215 SER CA . 30048 1 827 . 1 1 75 75 SER CB C 13 63.1470 0.6 . 1 . 18078 . A 215 SER CB . 30048 1 828 . 1 1 75 75 SER N N 15 118.0456 0.3 . 1 . 19294 . A 215 SER N . 30048 1 829 . 1 1 76 76 TRP H H 1 7.9716 0.03 . 1 . 19064 . A 216 TRP H . 30048 1 830 . 1 1 76 76 TRP HA H 1 4.7790 0.03 . 1 . 22172 . A 216 TRP HA . 30048 1 831 . 1 1 76 76 TRP HB2 H 1 3.4590 0.03 . 2 . 22175 . A 216 TRP HB2 . 30048 1 832 . 1 1 76 76 TRP HB3 H 1 3.2920 0.03 . 2 . 22178 . A 216 TRP HB3 . 30048 1 833 . 1 1 76 76 TRP HD1 H 1 7.2248 0.03 . 1 . . . A 216 TRP HD1 . 30048 1 834 . 1 1 76 76 TRP HE1 H 1 10.1418 0.03 . 1 . . . A 216 TRP HE1 . 30048 1 835 . 1 1 76 76 TRP HE3 H 1 7.6857 0.03 . 1 . . . A 216 TRP HE3 . 30048 1 836 . 1 1 76 76 TRP HZ2 H 1 7.5374 0.03 . 1 . . . A 216 TRP HZ2 . 30048 1 837 . 1 1 76 76 TRP HZ3 H 1 7.1936 0.03 . 1 . . . A 216 TRP HZ3 . 30048 1 838 . 1 1 76 76 TRP HH2 H 1 7.2858 0.03 . 1 . . . A 216 TRP HH2 . 30048 1 839 . 1 1 76 76 TRP C C 13 176.5907 0.6 . 1 . 18660 . A 216 TRP C . 30048 1 840 . 1 1 76 76 TRP CA C 13 57.6497 0.6 . 1 . 17649 . A 216 TRP CA . 30048 1 841 . 1 1 76 76 TRP CB C 13 28.5598 0.6 . 1 . 17652 . A 216 TRP CB . 30048 1 842 . 1 1 76 76 TRP CD1 C 13 125.5945 0.6 . 1 . . . A 216 TRP CD1 . 30048 1 843 . 1 1 76 76 TRP CE3 C 13 121.1841 0.6 . 1 . . . A 216 TRP CE3 . 30048 1 844 . 1 1 76 76 TRP CZ2 C 13 114.8527 0.6 . 1 . . . A 216 TRP CZ2 . 30048 1 845 . 1 1 76 76 TRP CZ3 C 13 121.6807 0.6 . 1 . . . A 216 TRP CZ3 . 30048 1 846 . 1 1 76 76 TRP CH2 C 13 124.9059 0.6 . 1 . . . A 216 TRP CH2 . 30048 1 847 . 1 1 76 76 TRP N N 15 124.4085 0.3 . 1 . 19066 . A 216 TRP N . 30048 1 848 . 1 1 76 76 TRP NE1 N 15 128.3833 0.3 . 1 . . . A 216 TRP NE1 . 30048 1 849 . 1 1 77 77 LEU H H 1 7.8491 0.03 . 1 . 19256 . A 217 LEU H . 30048 1 850 . 1 1 77 77 LEU HA H 1 4.4970 0.03 . 1 . 22433 . A 217 LEU HA . 30048 1 851 . 1 1 77 77 LEU HB2 H 1 1.7780 0.03 . 2 . 22436 . A 217 LEU HB2 . 30048 1 852 . 1 1 77 77 LEU HB3 H 1 1.7780 0.03 . 2 . 22436 . A 217 LEU HB3 . 30048 1 853 . 1 1 77 77 LEU HG H 1 1.5360 0.03 . 1 . 25004 . A 217 LEU HG . 30048 1 854 . 1 1 77 77 LEU HD11 H 1 0.8573 0.03 . 2 . 25007 . A 217 LEU HD11 . 30048 1 855 . 1 1 77 77 LEU HD12 H 1 0.8573 0.03 . 2 . 25007 . A 217 LEU HD12 . 30048 1 856 . 1 1 77 77 LEU HD13 H 1 0.8573 0.03 . 2 . 25007 . A 217 LEU HD13 . 30048 1 857 . 1 1 77 77 LEU HD21 H 1 0.8152 0.03 . 2 . 25007 . A 217 LEU HD21 . 30048 1 858 . 1 1 77 77 LEU HD22 H 1 0.8152 0.03 . 2 . 25007 . A 217 LEU HD22 . 30048 1 859 . 1 1 77 77 LEU HD23 H 1 0.8152 0.03 . 2 . 25007 . A 217 LEU HD23 . 30048 1 860 . 1 1 77 77 LEU C C 13 174.7216 0.6 . 1 . 18828 . A 217 LEU C . 30048 1 861 . 1 1 77 77 LEU CA C 13 53.2368 0.6 . 1 . 18006 . A 217 LEU CA . 30048 1 862 . 1 1 77 77 LEU CB C 13 42.0912 0.6 . 1 . 18009 . A 217 LEU CB . 30048 1 863 . 1 1 77 77 LEU CG C 13 27.0680 0.6 . 1 . 21503 . A 217 LEU CG . 30048 1 864 . 1 1 77 77 LEU CD1 C 13 27.0680 0.6 . 2 . 21503 . A 217 LEU CD1 . 30048 1 865 . 1 1 77 77 LEU CD2 C 13 23.4270 0.6 . 2 . 21506 . A 217 LEU CD2 . 30048 1 866 . 1 1 77 77 LEU N N 15 119.0090 0.3 . 1 . 19258 . A 217 LEU N . 30048 1 867 . 1 1 78 78 THR H H 1 7.0325 0.03 . 1 . 18947 . A 218 THR H . 30048 1 868 . 1 1 78 78 THR HA H 1 3.5050 0.03 . 1 . 22412 . A 218 THR HA . 30048 1 869 . 1 1 78 78 THR HB H 1 4.0830 0.03 . 1 . 22415 . A 218 THR HB . 30048 1 870 . 1 1 78 78 THR HG21 H 1 1.2640 0.03 . 1 . 24971 . A 218 THR HG21 . 30048 1 871 . 1 1 78 78 THR HG22 H 1 1.2640 0.03 . 1 . 24971 . A 218 THR HG22 . 30048 1 872 . 1 1 78 78 THR HG23 H 1 1.2640 0.03 . 1 . 24971 . A 218 THR HG23 . 30048 1 873 . 1 1 78 78 THR C C 13 175.5386 0.6 . 1 . 18945 . A 218 THR C . 30048 1 874 . 1 1 78 78 THR CA C 13 65.7315 0.6 . 1 . 18276 . A 218 THR CA . 30048 1 875 . 1 1 78 78 THR CB C 13 69.1984 0.6 . 1 . 18273 . A 218 THR CB . 30048 1 876 . 1 1 78 78 THR CG2 C 13 22.1550 0.6 . 1 . 21488 . A 218 THR CG2 . 30048 1 877 . 1 1 78 78 THR N N 15 113.9258 0.3 . 1 . 18949 . A 218 THR N . 30048 1 878 . 1 1 79 79 GLY H H 1 8.9924 0.03 . 1 . 19379 . A 219 GLY H . 30048 1 879 . 1 1 79 79 GLY HA2 H 1 4.3060 0.03 . 2 . 22151 . A 219 GLY HA2 . 30048 1 880 . 1 1 79 79 GLY HA3 H 1 3.8880 0.03 . 2 . 22154 . A 219 GLY HA3 . 30048 1 881 . 1 1 79 79 GLY C C 13 174.3326 0.6 . 1 . 18933 . A 219 GLY C . 30048 1 882 . 1 1 79 79 GLY CA C 13 45.7073 0.6 . 1 . 19380 . A 219 GLY CA . 30048 1 883 . 1 1 79 79 GLY N N 15 114.7204 0.3 . 1 . 19381 . A 219 GLY N . 30048 1 884 . 1 1 80 80 GLU H H 1 8.2982 0.03 . 1 . 19241 . A 220 GLU H . 30048 1 885 . 1 1 80 80 GLU HA H 1 4.6610 0.03 . 1 . 22235 . A 220 GLU HA . 30048 1 886 . 1 1 80 80 GLU HB2 H 1 2.1990 0.03 . 2 . 25184 . A 220 GLU HB2 . 30048 1 887 . 1 1 80 80 GLU HB3 H 1 2.1380 0.03 . 2 . 22238 . A 220 GLU HB3 . 30048 1 888 . 1 1 80 80 GLU HG2 H 1 2.1430 0.03 . 2 . 24773 . A 220 GLU HG2 . 30048 1 889 . 1 1 80 80 GLU HG3 H 1 2.1430 0.03 . 2 . 24773 . A 220 GLU HG3 . 30048 1 890 . 1 1 80 80 GLU C C 13 174.6897 0.6 . 1 . 18822 . A 220 GLU C . 30048 1 891 . 1 1 80 80 GLU CA C 13 55.3110 0.6 . 1 . 17994 . A 220 GLU CA . 30048 1 892 . 1 1 80 80 GLU CB C 13 30.9470 0.6 . 1 . 18000 . A 220 GLU CB . 30048 1 893 . 1 1 80 80 GLU CG C 13 36.4150 0.6 . 1 . 21308 . A 220 GLU CG . 30048 1 894 . 1 1 80 80 GLU N N 15 119.4791 0.3 . 1 . 19243 . A 220 GLU N . 30048 1 895 . 1 1 81 81 GLU H H 1 8.3635 0.03 . 1 . 19283 . A 221 GLU H . 30048 1 896 . 1 1 81 81 GLU HA H 1 5.2200 0.03 . 1 . 21866 . A 221 GLU HA . 30048 1 897 . 1 1 81 81 GLU HB2 H 1 2.0580 0.03 . 2 . 21869 . A 221 GLU HB2 . 30048 1 898 . 1 1 81 81 GLU HB3 H 1 1.8940 0.03 . 2 . 21872 . A 221 GLU HB3 . 30048 1 899 . 1 1 81 81 GLU HG2 H 1 2.3860 0.03 . 2 . 24188 . A 221 GLU HG2 . 30048 1 900 . 1 1 81 81 GLU HG3 H 1 2.1350 0.03 . 2 . 24191 . A 221 GLU HG3 . 30048 1 901 . 1 1 81 81 GLU C C 13 175.4098 0.6 . 1 . 18861 . A 221 GLU C . 30048 1 902 . 1 1 81 81 GLU CA C 13 54.6719 0.6 . 1 . 19287 . A 221 GLU CA . 30048 1 903 . 1 1 81 81 GLU CB C 13 31.9503 0.6 . 1 . 18069 . A 221 GLU CB . 30048 1 904 . 1 1 81 81 GLU CG C 13 37.1370 0.6 . 1 . 20909 . A 221 GLU CG . 30048 1 905 . 1 1 81 81 GLU N N 15 118.1409 0.3 . 1 . 19285 . A 221 GLU N . 30048 1 906 . 1 1 82 82 LEU H H 1 8.9309 0.03 . 1 . 19106 . A 222 LEU H . 30048 1 907 . 1 1 82 82 LEU HA H 1 5.1020 0.03 . 1 . 21998 . A 222 LEU HA . 30048 1 908 . 1 1 82 82 LEU HB2 H 1 1.4980 0.03 . 2 . 22001 . A 222 LEU HB2 . 30048 1 909 . 1 1 82 82 LEU HB3 H 1 1.2580 0.03 . 2 . 21983 . A 222 LEU HB3 . 30048 1 910 . 1 1 82 82 LEU HG H 1 1.5300 0.03 . 1 . 24380 . A 222 LEU HG . 30048 1 911 . 1 1 82 82 LEU HD11 H 1 0.6505 0.03 . 2 . 24383 . A 222 LEU HD11 . 30048 1 912 . 1 1 82 82 LEU HD12 H 1 0.6505 0.03 . 2 . 24383 . A 222 LEU HD12 . 30048 1 913 . 1 1 82 82 LEU HD13 H 1 0.6505 0.03 . 2 . 24383 . A 222 LEU HD13 . 30048 1 914 . 1 1 82 82 LEU HD21 H 1 0.7228 0.03 . 2 . 24383 . A 222 LEU HD21 . 30048 1 915 . 1 1 82 82 LEU HD22 H 1 0.7228 0.03 . 2 . 24383 . A 222 LEU HD22 . 30048 1 916 . 1 1 82 82 LEU HD23 H 1 0.7228 0.03 . 2 . 24383 . A 222 LEU HD23 . 30048 1 917 . 1 1 82 82 LEU C C 13 175.0753 0.6 . 1 . 18699 . A 222 LEU C . 30048 1 918 . 1 1 82 82 LEU CA C 13 52.7550 0.6 . 1 . 19107 . A 222 LEU CA . 30048 1 919 . 1 1 82 82 LEU CB C 13 45.0694 0.6 . 1 . 17736 . A 222 LEU CB . 30048 1 920 . 1 1 82 82 LEU CG C 13 26.8560 0.6 . 1 . 21047 . A 222 LEU CG . 30048 1 921 . 1 1 82 82 LEU CD1 C 13 25.2490 0.6 . 2 . 21038 . A 222 LEU CD1 . 30048 1 922 . 1 1 82 82 LEU CD2 C 13 23.9100 0.6 . 2 . 21041 . A 222 LEU CD2 . 30048 1 923 . 1 1 82 82 LEU N N 15 122.9880 0.3 . 1 . 19108 . A 222 LEU N . 30048 1 924 . 1 1 83 83 HIS H H 1 9.1212 0.03 . 1 . 19166 . A 223 HIS H . 30048 1 925 . 1 1 83 83 HIS HA H 1 5.0750 0.03 . 1 . 21971 . A 223 HIS HA . 30048 1 926 . 1 1 83 83 HIS HB2 H 1 2.6870 0.03 . 2 . 21974 . A 223 HIS HB2 . 30048 1 927 . 1 1 83 83 HIS HB3 H 1 2.1150 0.03 . 2 . 21977 . A 223 HIS HB3 . 30048 1 928 . 1 1 83 83 HIS HD2 H 1 6.7051 0.03 . 1 . . . A 223 HIS HD2 . 30048 1 929 . 1 1 83 83 HIS C C 13 174.0735 0.6 . 1 . 18753 . A 223 HIS C . 30048 1 930 . 1 1 83 83 HIS CA C 13 55.4081 0.6 . 1 . 17850 . A 223 HIS CA . 30048 1 931 . 1 1 83 83 HIS CB C 13 33.3987 0.6 . 1 . 17859 . A 223 HIS CB . 30048 1 932 . 1 1 83 83 HIS CD2 C 13 116.9404 0.6 . 1 . . . A 223 HIS CD2 . 30048 1 933 . 1 1 83 83 HIS N N 15 121.4922 0.3 . 1 . 19168 . A 223 HIS N . 30048 1 934 . 1 1 84 84 VAL H H 1 8.5412 0.03 . 1 . 19505 . A 224 VAL H . 30048 1 935 . 1 1 84 84 VAL HA H 1 4.9970 0.03 . 1 . 21716 . A 224 VAL HA . 30048 1 936 . 1 1 84 84 VAL HB H 1 2.0320 0.03 . 1 . 21719 . A 224 VAL HB . 30048 1 937 . 1 1 84 84 VAL HG11 H 1 0.9840 0.03 . 2 . 24044 . A 224 VAL HG11 . 30048 1 938 . 1 1 84 84 VAL HG12 H 1 0.9840 0.03 . 2 . 24044 . A 224 VAL HG12 . 30048 1 939 . 1 1 84 84 VAL HG13 H 1 0.9840 0.03 . 2 . 24044 . A 224 VAL HG13 . 30048 1 940 . 1 1 84 84 VAL HG21 H 1 0.8040 0.03 . 2 . 24053 . A 224 VAL HG21 . 30048 1 941 . 1 1 84 84 VAL HG22 H 1 0.8040 0.03 . 2 . 24053 . A 224 VAL HG22 . 30048 1 942 . 1 1 84 84 VAL HG23 H 1 0.8040 0.03 . 2 . 24053 . A 224 VAL HG23 . 30048 1 943 . 1 1 84 84 VAL C C 13 175.0373 0.6 . 1 . 18732 . A 224 VAL C . 30048 1 944 . 1 1 84 84 VAL CA C 13 60.8187 0.6 . 1 . 19146 . A 224 VAL CA . 30048 1 945 . 1 1 84 84 VAL CB C 13 33.9757 0.6 . 1 . 17820 . A 224 VAL CB . 30048 1 946 . 1 1 84 84 VAL CG1 C 13 21.7490 0.6 . 2 . 20786 . A 224 VAL CG1 . 30048 1 947 . 1 1 84 84 VAL CG2 C 13 21.7490 0.6 . 2 . 20786 . A 224 VAL CG2 . 30048 1 948 . 1 1 84 84 VAL N N 15 121.9279 0.3 . 1 . 19507 . A 224 VAL N . 30048 1 949 . 1 1 85 85 GLU H H 1 9.0948 0.03 . 1 . 19049 . A 225 GLU H . 30048 1 950 . 1 1 85 85 GLU HA H 1 4.9550 0.03 . 1 . 21929 . A 225 GLU HA . 30048 1 951 . 1 1 85 85 GLU HB2 H 1 2.1550 0.03 . 2 . 21932 . A 225 GLU HB2 . 30048 1 952 . 1 1 85 85 GLU HB3 H 1 2.0030 0.03 . 2 . 21935 . A 225 GLU HB3 . 30048 1 953 . 1 1 85 85 GLU HG2 H 1 2.3400 0.03 . 2 . 24278 . A 225 GLU HG2 . 30048 1 954 . 1 1 85 85 GLU HG3 H 1 2.2330 0.03 . 2 . 24281 . A 225 GLU HG3 . 30048 1 955 . 1 1 85 85 GLU C C 13 175.1817 0.6 . 1 . 18651 . A 225 GLU C . 30048 1 956 . 1 1 85 85 GLU CA C 13 53.7077 0.6 . 1 . 17625 . A 225 GLU CA . 30048 1 957 . 1 1 85 85 GLU CB C 13 34.1617 0.6 . 1 . 17628 . A 225 GLU CB . 30048 1 958 . 1 1 85 85 GLU CG C 13 36.0270 0.6 . 1 . 20996 . A 225 GLU CG . 30048 1 959 . 1 1 85 85 GLU N N 15 124.8907 0.3 . 1 . 19051 . A 225 GLU N . 30048 1 960 . 1 1 86 86 VAL H H 1 8.7722 0.03 . 1 . 19136 . A 226 VAL H . 30048 1 961 . 1 1 86 86 VAL HA H 1 4.4560 0.03 . 1 . 21629 . A 226 VAL HA . 30048 1 962 . 1 1 86 86 VAL HB H 1 2.0680 0.03 . 1 . 21632 . A 226 VAL HB . 30048 1 963 . 1 1 86 86 VAL HG11 H 1 1.0860 0.03 . 2 . 23906 . A 226 VAL HG11 . 30048 1 964 . 1 1 86 86 VAL HG12 H 1 1.0860 0.03 . 2 . 23906 . A 226 VAL HG12 . 30048 1 965 . 1 1 86 86 VAL HG13 H 1 1.0860 0.03 . 2 . 23906 . A 226 VAL HG13 . 30048 1 966 . 1 1 86 86 VAL HG21 H 1 1.0860 0.03 . 2 . 23906 . A 226 VAL HG21 . 30048 1 967 . 1 1 86 86 VAL HG22 H 1 1.0860 0.03 . 2 . 23906 . A 226 VAL HG22 . 30048 1 968 . 1 1 86 86 VAL HG23 H 1 1.0860 0.03 . 2 . 23906 . A 226 VAL HG23 . 30048 1 969 . 1 1 86 86 VAL C C 13 176.8112 0.6 . 1 . 18720 . A 226 VAL C . 30048 1 970 . 1 1 86 86 VAL CA C 13 62.9664 0.6 . 1 . 17790 . A 226 VAL CA . 30048 1 971 . 1 1 86 86 VAL CB C 13 32.6510 0.6 . 1 . 17799 . A 226 VAL CB . 30048 1 972 . 1 1 86 86 VAL CG1 C 13 21.9750 0.6 . 2 . 20714 . A 226 VAL CG1 . 30048 1 973 . 1 1 86 86 VAL CG2 C 13 21.9750 0.6 . 2 . 20714 . A 226 VAL CG2 . 30048 1 974 . 1 1 86 86 VAL N N 15 122.1771 0.3 . 1 . 19138 . A 226 VAL N . 30048 1 975 . 1 1 87 87 LEU H H 1 8.6324 0.03 . 1 . 19004 . A 227 LEU H . 30048 1 976 . 1 1 87 87 LEU HA H 1 4.3740 0.03 . 1 . 22022 . A 227 LEU HA . 30048 1 977 . 1 1 87 87 LEU HB2 H 1 1.6380 0.03 . 2 . 22028 . A 227 LEU HB2 . 30048 1 978 . 1 1 87 87 LEU HB3 H 1 1.4970 0.03 . 2 . 22031 . A 227 LEU HB3 . 30048 1 979 . 1 1 87 87 LEU HG H 1 1.4710 0.03 . 1 . 24491 . A 227 LEU HG . 30048 1 980 . 1 1 87 87 LEU HD11 H 1 0.9080 0.03 . 2 . 24494 . A 227 LEU HD11 . 30048 1 981 . 1 1 87 87 LEU HD12 H 1 0.9080 0.03 . 2 . 24494 . A 227 LEU HD12 . 30048 1 982 . 1 1 87 87 LEU HD13 H 1 0.9080 0.03 . 2 . 24494 . A 227 LEU HD13 . 30048 1 983 . 1 1 87 87 LEU HD21 H 1 0.9080 0.03 . 2 . 24494 . A 227 LEU HD21 . 30048 1 984 . 1 1 87 87 LEU HD22 H 1 0.9080 0.03 . 2 . 24494 . A 227 LEU HD22 . 30048 1 985 . 1 1 87 87 LEU HD23 H 1 0.9080 0.03 . 2 . 24494 . A 227 LEU HD23 . 30048 1 986 . 1 1 87 87 LEU C C 13 177.0536 0.6 . 1 . 18612 . A 227 LEU C . 30048 1 987 . 1 1 87 87 LEU CA C 13 55.3408 0.6 . 1 . 17547 . A 227 LEU CA . 30048 1 988 . 1 1 87 87 LEU CB C 13 42.4429 0.6 . 1 . 17550 . A 227 LEU CB . 30048 1 989 . 1 1 87 87 LEU CG C 13 27.1320 0.6 . 1 . 21113 . A 227 LEU CG . 30048 1 990 . 1 1 87 87 LEU CD1 C 13 25.4590 0.6 . 2 . 21116 . A 227 LEU CD1 . 30048 1 991 . 1 1 87 87 LEU CD2 C 13 23.2340 0.6 . 2 . 21119 . A 227 LEU CD2 . 30048 1 992 . 1 1 87 87 LEU N N 15 127.8688 0.3 . 1 . 19006 . A 227 LEU N . 30048 1 993 . 1 1 88 88 GLU H H 1 8.3994 0.03 . 1 . 18767 . A 228 GLU H . 30048 1 994 . 1 1 88 88 GLU HA H 1 4.3520 0.03 . 1 . 22136 . A 228 GLU HA . 30048 1 995 . 1 1 88 88 GLU HB2 H 1 2.0540 0.03 . 2 . 22139 . A 228 GLU HB2 . 30048 1 996 . 1 1 88 88 GLU HB3 H 1 1.9360 0.03 . 2 . 22142 . A 228 GLU HB3 . 30048 1 997 . 1 1 88 88 GLU HG2 H 1 2.2570 0.03 . 2 . 24638 . A 228 GLU HG2 . 30048 1 998 . 1 1 88 88 GLU HG3 H 1 2.3120 0.03 . 2 . 24638 . A 228 GLU HG3 . 30048 1 999 . 1 1 88 88 GLU C C 13 175.9212 0.6 . 1 . 18768 . A 228 GLU C . 30048 1 1000 . 1 1 88 88 GLU CA C 13 56.4066 0.6 . 1 . 19185 . A 228 GLU CA . 30048 1 1001 . 1 1 88 88 GLU CB C 13 31.0096 0.6 . 1 . 17892 . A 228 GLU CB . 30048 1 1002 . 1 1 88 88 GLU CG C 13 36.3670 0.6 . 1 . 21224 . A 228 GLU CG . 30048 1 1003 . 1 1 88 88 GLU N N 15 121.2884 0.3 . 1 . 18769 . A 228 GLU N . 30048 1 1004 . 1 1 89 89 ASN H H 1 8.5158 0.03 . 1 . 19553 . A 229 ASN H . 30048 1 1005 . 1 1 89 89 ASN HA H 1 4.7540 0.03 . 1 . 21815 . A 229 ASN HA . 30048 1 1006 . 1 1 89 89 ASN HB2 H 1 2.8570 0.03 . 2 . 21818 . A 229 ASN HB2 . 30048 1 1007 . 1 1 89 89 ASN HB3 H 1 2.7660 0.03 . 2 . 21821 . A 229 ASN HB3 . 30048 1 1008 . 1 1 89 89 ASN HD21 H 1 7.6308 0.03 . 2 . . . A 229 ASN HD21 . 30048 1 1009 . 1 1 89 89 ASN HD22 H 1 6.8766 0.03 . 2 . . . A 229 ASN HD22 . 30048 1 1010 . 1 1 89 89 ASN C C 13 174.0657 0.6 . 1 . 18819 . A 229 ASN C . 30048 1 1011 . 1 1 89 89 ASN CA C 13 53.4787 0.6 . 1 . 19239 . A 229 ASN CA . 30048 1 1012 . 1 1 89 89 ASN CB C 13 38.9875 0.6 . 1 . 17985 . A 229 ASN CB . 30048 1 1013 . 1 1 89 89 ASN N N 15 119.7363 0.3 . 1 . 19555 . A 229 ASN N . 30048 1 1014 . 1 1 89 89 ASN ND2 N 15 113.0860 0.3 . 1 . . . A 229 ASN ND2 . 30048 1 1015 . 1 1 90 90 VAL H H 1 7.6299 0.03 . 1 . 17702 . A 230 VAL H . 30048 1 1016 . 1 1 90 90 VAL HA H 1 4.0643 0.03 . 1 . . . A 230 VAL HA . 30048 1 1017 . 1 1 90 90 VAL HB H 1 2.1092 0.03 . 1 . . . A 230 VAL HB . 30048 1 1018 . 1 1 90 90 VAL HG11 H 1 0.8830 0.03 . 2 . . . A 230 VAL HG11 . 30048 1 1019 . 1 1 90 90 VAL HG12 H 1 0.8830 0.03 . 2 . . . A 230 VAL HG12 . 30048 1 1020 . 1 1 90 90 VAL HG13 H 1 0.8830 0.03 . 2 . . . A 230 VAL HG13 . 30048 1 1021 . 1 1 90 90 VAL HG21 H 1 0.9102 0.03 . 2 . . . A 230 VAL HG21 . 30048 1 1022 . 1 1 90 90 VAL HG22 H 1 0.9102 0.03 . 2 . . . A 230 VAL HG22 . 30048 1 1023 . 1 1 90 90 VAL HG23 H 1 0.9102 0.03 . 2 . . . A 230 VAL HG23 . 30048 1 1024 . 1 1 90 90 VAL C C 13 180.9886 0.6 . 1 . 18684 . A 230 VAL C . 30048 1 1025 . 1 1 90 90 VAL CA C 13 63.6729 0.6 . 1 . 17700 . A 230 VAL CA . 30048 1 1026 . 1 1 90 90 VAL CB C 13 33.2197 0.6 . 1 . 17709 . A 230 VAL CB . 30048 1 1027 . 1 1 90 90 VAL CG1 C 13 21.7615 0.6 . 2 . . . A 230 VAL CG1 . 30048 1 1028 . 1 1 90 90 VAL CG2 C 13 20.1366 0.6 . 2 . . . A 230 VAL CG2 . 30048 1 1029 . 1 1 90 90 VAL N N 15 123.6048 0.3 . 1 . 17704 . A 230 VAL N . 30048 1 1030 . 2 2 1 1 6FS H1 H 1 6.2541 0.03 . 3 . . . A 301 6FS H1 . 30048 1 1031 . 2 2 1 1 6FS H5 H 1 6.2541 0.03 . 3 . . . A 301 6FS H5 . 30048 1 1032 . 2 2 1 1 6FS H9 H 1 7.0634 0.03 . 1 . . . A 301 6FS H9 . 30048 1 1033 . 2 2 1 1 6FS H9N H 1 4.3651 0.03 . 2 . . . A 301 6FS H9N . 30048 1 1034 . 2 2 1 1 6FS H9Q H 1 3.3456 0.03 . 2 . . . A 301 6FS H9Q . 30048 1 1035 . 2 2 1 1 6FS H10 H 1 3.8198 0.03 . 2 . . . A 301 6FS H10 . 30048 1 1036 . 2 2 1 1 6FS H11 H 1 7.2888 0.03 . 1 . . . A 301 6FS H11 . 30048 1 1037 . 2 2 1 1 6FS H12 H 1 4.3651 0.03 . 2 . . . A 301 6FS H12 . 30048 1 1038 . 2 2 1 1 6FS H13 H 1 6.7741 0.03 . 1 . . . A 301 6FS H13 . 30048 1 1039 . 2 2 1 1 6FS H14 H 1 6.8999 0.03 . 1 . . . A 301 6FS H14 . 30048 1 1040 . 2 2 1 1 6FS H17 H 1 6.4416 0.03 . 1 . . . A 301 6FS H17 . 30048 1 1041 . 2 2 1 1 6FS H19 H 1 3.8547 0.03 . 1 . . . A 301 6FS H19 . 30048 1 1042 . 2 2 1 1 6FS H20 H 1 3.3456 0.03 . 2 . . . A 301 6FS H20 . 30048 1 1043 . 2 2 1 1 6FS H71 H 1 3.8547 0.03 . 1 . . . A 301 6FS H71 . 30048 1 1044 . 2 2 1 1 6FS H81 H 1 3.8198 0.03 . 2 . . . A 301 6FS H81 . 30048 1 1045 . 2 2 1 1 6FS C1 C 13 93.8166 0.6 . 2 . . . A 301 6FS C1 . 30048 1 1046 . 2 2 1 1 6FS C5 C 13 93.8166 0.6 . 2 . . . A 301 6FS C5 . 30048 1 1047 . 2 2 1 1 6FS C7 C 13 58.4648 0.6 . 1 . . . A 301 6FS C7 . 30048 1 1048 . 2 2 1 1 6FS C8 C 13 58.6050 0.6 . 3 . . . A 301 6FS C8 . 30048 1 1049 . 2 2 1 1 6FS C9 C 13 121.8051 0.6 . 1 . . . A 301 6FS C9 . 30048 1 1050 . 2 2 1 1 6FS C10 C 13 58.6050 0.6 . 3 . . . A 301 6FS C10 . 30048 1 1051 . 2 2 1 1 6FS C11 C 13 140.5575 0.6 . 1 . . . A 301 6FS C11 . 30048 1 1052 . 2 2 1 1 6FS C12 C 13 63.9299 0.6 . 1 . . . A 301 6FS C12 . 30048 1 1053 . 2 2 1 1 6FS C13 C 13 123.6042 0.6 . 1 . . . A 301 6FS C13 . 30048 1 1054 . 2 2 1 1 6FS C14 C 13 113.0426 0.6 . 1 . . . A 301 6FS C14 . 30048 1 1055 . 2 2 1 1 6FS C17 C 13 116.9754 0.6 . 1 . . . A 301 6FS C17 . 30048 1 1056 . 2 2 1 1 6FS C19 C 13 58.4648 0.6 . 1 . . . A 301 6FS C19 . 30048 1 1057 . 2 2 1 1 6FS C20 C 13 49.8000 0.6 . 1 . . . A 301 6FS C20 . 30048 1 stop_ save_