data_6375 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6375 _Entry.Title ; Full 1H, 13C, and 15N Chemical Shift Assignments for Escherichia coli TonB 151-239 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-11-01 _Entry.Accession_date 2004-11-01 _Entry.Last_release_date 2005-03-07 _Entry.Original_release_date 2005-03-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details 'Escherichia coli C-terminal Domain' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 R. Peacock . Sean . 6375 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6375 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 641 6375 '13C chemical shifts' 359 6375 '15N chemical shifts' 93 6375 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-03-07 2004-11-02 original author . 6375 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6375 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15644214 _Citation.Full_citation . _Citation.Title ; The solution structure of the C-terminal domain of TonB and interation studies with TonB box peptides. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 345 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1185 _Citation.Page_last 1197 _Citation.Year 2005 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Peacock Sean . R. . 6375 1 2 Aalim Weljie . M. . 6375 1 3 Howard Peter . S. . 6375 1 4 Feodor Price . D. . 6375 1 5 Hans Vogel . J. . 6375 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 6375 1 TonB 6375 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6375 _Assembly.ID 1 _Assembly.Name 'TonB C-terminal Domain monomer' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6375 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'TonB C-terminal Domain monomer' 1 $TonB_polypeptide . . . native . . . . . 6375 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1XX3 . . . . . . 6375 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'TonB C-terminal Domain monomer' system 6375 1 'TonB C-terminal Domain monomer' abbreviation 6375 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Energy Transducer' 6375 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TonB_polypeptide _Entity.Sf_category entity _Entity.Sf_framecode TonB_polypeptide _Entity.Entry_ID 6375 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'TonB C-terminal domain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SGPRALSRNQPQYPARAQAL RIEGQVKVKFDVTPDGRVDN VQILSAKPANMFEREVKNAM RRWRYEPGKPGSGIVVNILF KINGTTEIQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1IHR . "Crystal Structure Of The Dimeric C-terminal Domain Of Tonb" . . . . . 85.39 76 100.00 100.00 8.25e-47 . . . . 6375 1 2 no PDB 1QXX . "Crystal Structure Of The C-Terminal Domain Of Tonb" . . . . . 85.39 76 100.00 100.00 8.25e-47 . . . . 6375 1 3 no PDB 1U07 . "Crystal Structure Of The 92-Residue C-Term. Part Of Tonb With Significant Structural Changes Compared To Shorter Fragments" . . . . . 100.00 90 100.00 100.00 4.05e-57 . . . . 6375 1 4 no PDB 1XX3 . "Solution Structure Of Escherichia Coli Tonb-Ctd" . . . . . 100.00 144 100.00 100.00 4.26e-58 . . . . 6375 1 5 no PDB 2GRX . "Crystal Structure Of Tonb In Complex With Fhua, E. Coli Outer Membrane Receptor For Ferrichrome" . . . . . 100.00 229 100.00 100.00 7.81e-58 . . . . 6375 1 6 no PDB 2GSK . "Structure Of The Btub:tonb Complex" . . . . . 91.01 81 100.00 100.00 9.59e-51 . . . . 6375 1 7 no DBJ BAA14784 . "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia coli str. K-12 substr. W3110]" . . . . . 100.00 239 100.00 100.00 5.29e-57 . . . . 6375 1 8 no DBJ BAB35175 . "energy transducer TonB [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 239 100.00 100.00 4.91e-57 . . . . 6375 1 9 no DBJ BAG66413 . "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia coli O111:H-]" . . . . . 100.00 239 100.00 100.00 4.96e-57 . . . . 6375 1 10 no DBJ BAG76825 . "TonB protein [Escherichia coli SE11]" . . . . . 100.00 244 100.00 100.00 5.54e-57 . . . . 6375 1 11 no DBJ BAI25062 . "membrane spanning protein TonB [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 239 100.00 100.00 5.13e-57 . . . . 6375 1 12 no EMBL CAP75797 . "Protein tonB [Escherichia coli LF82]" . . . . . 100.00 239 100.00 100.00 5.53e-57 . . . . 6375 1 13 no EMBL CAQ31753 . "TonB protein; energy transducer; uptake of iron, cyanocobalimin; sensitivity to phages, colicins, subunit of TonB energy transd" . . . . . 100.00 239 100.00 100.00 5.02e-57 . . . . 6375 1 14 no EMBL CAQ98131 . "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia coli IAI1]" . . . . . 100.00 239 100.00 100.00 5.24e-57 . . . . 6375 1 15 no EMBL CAR02647 . "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia coli S88]" . . . . . 100.00 238 100.00 100.00 4.77e-57 . . . . 6375 1 16 no EMBL CAR07605 . "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia coli ED1a]" . . . . . 100.00 255 100.00 100.00 7.03e-57 . . . . 6375 1 17 no GB AAB59066 . "membrane protein (tonB) [Escherichia coli]" . . . . . 100.00 244 100.00 100.00 5.03e-57 . . . . 6375 1 18 no GB AAB60069 . "membrane protein [Escherichia coli]" . . . . . 100.00 244 100.00 100.00 5.03e-57 . . . . 6375 1 19 no GB AAB60077 . "membrane protein [Escherichia coli]" . . . . . 100.00 244 100.00 100.00 5.03e-57 . . . . 6375 1 20 no GB AAB60085 . "membrane protein [Escherichia coli]" . . . . . 100.00 244 100.00 100.00 5.31e-57 . . . . 6375 1 21 no GB AAB60093 . "membrane protein [Escherichia coli]" . . . . . 100.00 244 100.00 100.00 5.54e-57 . . . . 6375 1 22 no REF NP_287495 . "transporter [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 239 98.88 98.88 4.66e-56 . . . . 6375 1 23 no REF NP_309779 . "transporter [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 239 100.00 100.00 4.91e-57 . . . . 6375 1 24 no REF NP_415768 . "membrane spanning protein in TonB-ExbB-ExbD transport complex [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 239 100.00 100.00 5.29e-57 . . . . 6375 1 25 no REF NP_707161 . "transporter [Shigella flexneri 2a str. 301]" . . . . . 100.00 242 100.00 100.00 4.80e-57 . . . . 6375 1 26 no REF NP_753622 . "transport protein TonB [Escherichia coli CFT073]" . . . . . 100.00 255 100.00 100.00 7.03e-57 . . . . 6375 1 27 no SP P02929 . "RecName: Full=Protein TonB [Escherichia coli K-12]" . . . . . 100.00 239 100.00 100.00 5.29e-57 . . . . 6375 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Energy Transducer' 6375 1 'Iron Transport' 6375 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'TonB C-terminal domain' common 6375 1 TonB-CTD variant 6375 1 TonB-CTD abbreviation 6375 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 1 151 SER . 6375 1 2 152 GLY . 6375 1 3 153 PRO . 6375 1 4 154 ARG . 6375 1 5 155 ALA . 6375 1 6 156 LEU . 6375 1 7 157 SER . 6375 1 8 158 ARG . 6375 1 9 159 ASN . 6375 1 10 160 GLN . 6375 1 11 161 PRO . 6375 1 12 162 GLN . 6375 1 13 163 TYR . 6375 1 14 164 PRO . 6375 1 15 165 ALA . 6375 1 16 166 ARG . 6375 1 17 167 ALA . 6375 1 18 168 GLN . 6375 1 19 169 ALA . 6375 1 20 170 LEU . 6375 1 21 171 ARG . 6375 1 22 172 ILE . 6375 1 23 173 GLU . 6375 1 24 174 GLY . 6375 1 25 175 GLN . 6375 1 26 176 VAL . 6375 1 27 177 LYS . 6375 1 28 178 VAL . 6375 1 29 179 LYS . 6375 1 30 180 PHE . 6375 1 31 181 ASP . 6375 1 32 182 VAL . 6375 1 33 183 THR . 6375 1 34 184 PRO . 6375 1 35 185 ASP . 6375 1 36 186 GLY . 6375 1 37 187 ARG . 6375 1 38 188 VAL . 6375 1 39 189 ASP . 6375 1 40 190 ASN . 6375 1 41 191 VAL . 6375 1 42 192 GLN . 6375 1 43 193 ILE . 6375 1 44 194 LEU . 6375 1 45 195 SER . 6375 1 46 196 ALA . 6375 1 47 197 LYS . 6375 1 48 198 PRO . 6375 1 49 199 ALA . 6375 1 50 200 ASN . 6375 1 51 201 MET . 6375 1 52 202 PHE . 6375 1 53 203 GLU . 6375 1 54 204 ARG . 6375 1 55 205 GLU . 6375 1 56 206 VAL . 6375 1 57 207 LYS . 6375 1 58 208 ASN . 6375 1 59 209 ALA . 6375 1 60 210 MET . 6375 1 61 211 ARG . 6375 1 62 212 ARG . 6375 1 63 213 TRP . 6375 1 64 214 ARG . 6375 1 65 215 TYR . 6375 1 66 216 GLU . 6375 1 67 217 PRO . 6375 1 68 218 GLY . 6375 1 69 219 LYS . 6375 1 70 220 PRO . 6375 1 71 221 GLY . 6375 1 72 222 SER . 6375 1 73 223 GLY . 6375 1 74 224 ILE . 6375 1 75 225 VAL . 6375 1 76 226 VAL . 6375 1 77 227 ASN . 6375 1 78 228 ILE . 6375 1 79 229 LEU . 6375 1 80 230 PHE . 6375 1 81 231 LYS . 6375 1 82 232 ILE . 6375 1 83 233 ASN . 6375 1 84 234 GLY . 6375 1 85 235 THR . 6375 1 86 236 THR . 6375 1 87 237 GLU . 6375 1 88 238 ILE . 6375 1 89 239 GLN . 6375 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 . SER 1 1 6375 1 . GLY 2 2 6375 1 . PRO 3 3 6375 1 . ARG 4 4 6375 1 . ALA 5 5 6375 1 . LEU 6 6 6375 1 . SER 7 7 6375 1 . ARG 8 8 6375 1 . ASN 9 9 6375 1 . GLN 10 10 6375 1 . PRO 11 11 6375 1 . GLN 12 12 6375 1 . TYR 13 13 6375 1 . PRO 14 14 6375 1 . ALA 15 15 6375 1 . ARG 16 16 6375 1 . ALA 17 17 6375 1 . GLN 18 18 6375 1 . ALA 19 19 6375 1 . LEU 20 20 6375 1 . ARG 21 21 6375 1 . ILE 22 22 6375 1 . GLU 23 23 6375 1 . GLY 24 24 6375 1 . GLN 25 25 6375 1 . VAL 26 26 6375 1 . LYS 27 27 6375 1 . VAL 28 28 6375 1 . LYS 29 29 6375 1 . PHE 30 30 6375 1 . ASP 31 31 6375 1 . VAL 32 32 6375 1 . THR 33 33 6375 1 . PRO 34 34 6375 1 . ASP 35 35 6375 1 . GLY 36 36 6375 1 . ARG 37 37 6375 1 . VAL 38 38 6375 1 . ASP 39 39 6375 1 . ASN 40 40 6375 1 . VAL 41 41 6375 1 . GLN 42 42 6375 1 . ILE 43 43 6375 1 . LEU 44 44 6375 1 . SER 45 45 6375 1 . ALA 46 46 6375 1 . LYS 47 47 6375 1 . PRO 48 48 6375 1 . ALA 49 49 6375 1 . ASN 50 50 6375 1 . MET 51 51 6375 1 . PHE 52 52 6375 1 . GLU 53 53 6375 1 . ARG 54 54 6375 1 . GLU 55 55 6375 1 . VAL 56 56 6375 1 . LYS 57 57 6375 1 . ASN 58 58 6375 1 . ALA 59 59 6375 1 . MET 60 60 6375 1 . ARG 61 61 6375 1 . ARG 62 62 6375 1 . TRP 63 63 6375 1 . ARG 64 64 6375 1 . TYR 65 65 6375 1 . GLU 66 66 6375 1 . PRO 67 67 6375 1 . GLY 68 68 6375 1 . LYS 69 69 6375 1 . PRO 70 70 6375 1 . GLY 71 71 6375 1 . SER 72 72 6375 1 . GLY 73 73 6375 1 . ILE 74 74 6375 1 . VAL 75 75 6375 1 . VAL 76 76 6375 1 . ASN 77 77 6375 1 . ILE 78 78 6375 1 . LEU 79 79 6375 1 . PHE 80 80 6375 1 . LYS 81 81 6375 1 . ILE 82 82 6375 1 . ASN 83 83 6375 1 . GLY 84 84 6375 1 . THR 85 85 6375 1 . THR 86 86 6375 1 . GLU 87 87 6375 1 . ILE 88 88 6375 1 . GLN 89 89 6375 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6375 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $TonB_polypeptide . 562 organism . 'Escherichia coli' 'Escherichia coli' . . Bacteria . Escherichia coli K12 . . . . . . . . . . . . . . . . . . . . 6375 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 6375 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $TonB_polypeptide . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 6375 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6375 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'TonB C-terminal domain' '[U-95% 13C; U-95% 15N]' . . 1 $TonB_polypeptide . . 1.4 1.2 1.6 mM . . . . 6375 1 2 'Sodium Phosphate' . . . . . . . 100 90 110 mM . . . . 6375 1 3 'Sodium Azide' . . . . . . . 0.6 0.4 0.8 mM . . . . 6375 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6375 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.00 0.01 pH 6375 1 temperature 298 0.1 K 6375 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_700MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 700MHz_spectrometer _NMR_spectrometer.Entry_ID 6375 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_500_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500_MHz _NMR_spectrometer.Entry_ID 6375 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Equipped with a triple resonance cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6375 _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 700MHz_spectrometer Bruker Avance . 700 . . . 6375 1 2 500_MHz Bruker Avance . 500 'Equipped with a triple resonance cryoprobe' . . 6375 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 6375 _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 '1D Proton' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 2 '2D Proton-Proton NOESY (H2O)' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 3 '2D Proton-Proton TOCSY (D2O)' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 4 '2D Proton-Proton NOESY (D2O)' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 5 'Steady State 15N Heteronuclear nOe' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 6 'T1 15N' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 7 'T2 15N' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 8 '2D 1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 9 '2D 1H-13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 10 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 11 HN(CA)CO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 12 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 13 HN(CO)CA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 14 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 15 CBCANH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 16 HCCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 17 CCCONH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 18 HBHA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 19 HCCCONH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 20 '3D 13C separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 21 '3D 15N separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6375 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1D Proton' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D Proton-Proton NOESY (H2O)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D Proton-Proton TOCSY (D2O)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D Proton-Proton NOESY (D2O)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 'Steady State 15N Heteronuclear nOe' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 'T1 15N' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name 'T2 15N' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '2D 1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name HN(CA)CO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_14 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_15 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_15 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name CBCANH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_16 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_16 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 16 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_17 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_17 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 17 _NMR_spec_expt.Name CCCONH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_18 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_18 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 18 _NMR_spec_expt.Name HBHA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_19 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_19 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 19 _NMR_spec_expt.Name HCCCONH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_20 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_20 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 20 _NMR_spec_expt.Name '3D 13C separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_21 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_21 _NMR_spec_expt.Entry_ID 6375 _NMR_spec_expt.ID 21 _NMR_spec_expt.Name '3D 15N separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6375 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6375 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6375 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6375 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6375 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6375 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER N N 15 115.661 0.3 . 1 . . . . . . . . 6375 1 2 . 1 1 1 1 SER H H 1 8.299 0.04 . 1 . . . . . . . . 6375 1 3 . 1 1 1 1 SER CA C 13 58.100 0.3 . 1 . . . . . . . . 6375 1 4 . 1 1 1 1 SER HA H 1 4.515 0.04 . 1 . . . . . . . . 6375 1 5 . 1 1 1 1 SER CB C 13 64.147 0.3 . 1 . . . . . . . . 6375 1 6 . 1 1 1 1 SER HB3 H 1 3.910 0.04 . 1 . . . . . . . . 6375 1 7 . 1 1 1 1 SER HB2 H 1 3.910 0.04 . 1 . . . . . . . . 6375 1 8 . 1 1 1 1 SER C C 13 174.587 0.3 . 1 . . . . . . . . 6375 1 9 . 1 1 2 2 GLY N N 15 110.568 0.3 . 1 . . . . . . . . 6375 1 10 . 1 1 2 2 GLY H H 1 8.214 0.04 . 1 . . . . . . . . 6375 1 11 . 1 1 2 2 GLY CA C 13 44.794 0.3 . 1 . . . . . . . . 6375 1 12 . 1 1 2 2 GLY HA3 H 1 4.178 0.04 . 2 . . . . . . . . 6375 1 13 . 1 1 2 2 GLY HA2 H 1 4.061 0.04 . 2 . . . . . . . . 6375 1 14 . 1 1 3 3 PRO CA C 13 63.544 0.3 . 1 . . . . . . . . 6375 1 15 . 1 1 3 3 PRO HA H 1 4.632 0.04 . 1 . . . . . . . . 6375 1 16 . 1 1 3 3 PRO CB C 13 32.841 0.3 . 1 . . . . . . . . 6375 1 17 . 1 1 3 3 PRO HB3 H 1 1.891 0.04 . 2 . . . . . . . . 6375 1 18 . 1 1 3 3 PRO HB2 H 1 2.415 0.04 . 2 . . . . . . . . 6375 1 19 . 1 1 3 3 PRO CG C 13 26.955 0.3 . 1 . . . . . . . . 6375 1 20 . 1 1 3 3 PRO HG3 H 1 1.790 0.04 . 1 . . . . . . . . 6375 1 21 . 1 1 3 3 PRO HG2 H 1 1.790 0.04 . 1 . . . . . . . . 6375 1 22 . 1 1 3 3 PRO CD C 13 49.658 0.3 . 1 . . . . . . . . 6375 1 23 . 1 1 3 3 PRO HD3 H 1 3.606 0.04 . 2 . . . . . . . . 6375 1 24 . 1 1 3 3 PRO HD2 H 1 3.547 0.04 . 2 . . . . . . . . 6375 1 25 . 1 1 3 3 PRO C C 13 176.639 0.3 . 1 . . . . . . . . 6375 1 26 . 1 1 4 4 ARG N N 15 123.786 0.3 . 1 . . . . . . . . 6375 1 27 . 1 1 4 4 ARG H H 1 9.071 0.04 . 1 . . . . . . . . 6375 1 28 . 1 1 4 4 ARG CA C 13 55.107 0.3 . 1 . . . . . . . . 6375 1 29 . 1 1 4 4 ARG HA H 1 4.650 0.04 . 1 . . . . . . . . 6375 1 30 . 1 1 4 4 ARG CB C 13 32.841 0.3 . 1 . . . . . . . . 6375 1 31 . 1 1 4 4 ARG HB3 H 1 1.830 0.04 . 2 . . . . . . . . 6375 1 32 . 1 1 4 4 ARG HB2 H 1 1.706 0.04 . 2 . . . . . . . . 6375 1 33 . 1 1 4 4 ARG CG C 13 27.731 0.3 . 1 . . . . . . . . 6375 1 34 . 1 1 4 4 ARG HG3 H 1 1.669 0.04 . 2 . . . . . . . . 6375 1 35 . 1 1 4 4 ARG HG2 H 1 1.550 0.04 . 2 . . . . . . . . 6375 1 36 . 1 1 4 4 ARG CD C 13 43.436 0.3 . 1 . . . . . . . . 6375 1 37 . 1 1 4 4 ARG HD3 H 1 3.212 0.04 . 1 . . . . . . . . 6375 1 38 . 1 1 4 4 ARG HD2 H 1 3.212 0.04 . 1 . . . . . . . . 6375 1 39 . 1 1 4 4 ARG C C 13 174.267 0.3 . 1 . . . . . . . . 6375 1 40 . 1 1 5 5 ALA N N 15 129.748 0.3 . 1 . . . . . . . . 6375 1 41 . 1 1 5 5 ALA H H 1 8.713 0.04 . 1 . . . . . . . . 6375 1 42 . 1 1 5 5 ALA CA C 13 52.763 0.3 . 1 . . . . . . . . 6375 1 43 . 1 1 5 5 ALA HA H 1 2.936 0.04 . 1 . . . . . . . . 6375 1 44 . 1 1 5 5 ALA CB C 13 17.928 0.3 . 1 . . . . . . . . 6375 1 45 . 1 1 5 5 ALA HB1 H 1 0.673 0.04 . 1 . . . . . . . . 6375 1 46 . 1 1 5 5 ALA HB2 H 1 0.673 0.04 . 1 . . . . . . . . 6375 1 47 . 1 1 5 5 ALA HB3 H 1 0.673 0.04 . 1 . . . . . . . . 6375 1 48 . 1 1 5 5 ALA C C 13 176.643 0.3 . 1 . . . . . . . . 6375 1 49 . 1 1 6 6 LEU N N 15 122.181 0.3 . 1 . . . . . . . . 6375 1 50 . 1 1 6 6 LEU H H 1 8.676 0.04 . 1 . . . . . . . . 6375 1 51 . 1 1 6 6 LEU CA C 13 55.576 0.3 . 1 . . . . . . . . 6375 1 52 . 1 1 6 6 LEU HA H 1 4.436 0.04 . 1 . . . . . . . . 6375 1 53 . 1 1 6 6 LEU CB C 13 43.622 0.3 . 1 . . . . . . . . 6375 1 54 . 1 1 6 6 LEU HB3 H 1 1.367 0.04 . 2 . . . . . . . . 6375 1 55 . 1 1 6 6 LEU HB2 H 1 1.307 0.04 . 2 . . . . . . . . 6375 1 56 . 1 1 6 6 LEU CG C 13 27.215 0.3 . 1 . . . . . . . . 6375 1 57 . 1 1 6 6 LEU HG H 1 1.413 0.04 . 1 . . . . . . . . 6375 1 58 . 1 1 6 6 LEU CD1 C 13 22.585 0.3 . 1 . . . . . . . . 6375 1 59 . 1 1 6 6 LEU HD11 H 1 0.831 0.04 . 1 . . . . . . . . 6375 1 60 . 1 1 6 6 LEU HD12 H 1 0.831 0.04 . 1 . . . . . . . . 6375 1 61 . 1 1 6 6 LEU HD13 H 1 0.831 0.04 . 1 . . . . . . . . 6375 1 62 . 1 1 6 6 LEU CD2 C 13 26.044 0.3 . 1 . . . . . . . . 6375 1 63 . 1 1 6 6 LEU HD21 H 1 0.831 0.04 . 1 . . . . . . . . 6375 1 64 . 1 1 6 6 LEU HD22 H 1 0.831 0.04 . 1 . . . . . . . . 6375 1 65 . 1 1 6 6 LEU HD23 H 1 0.831 0.04 . 1 . . . . . . . . 6375 1 66 . 1 1 6 6 LEU C C 13 177.542 0.3 . 1 . . . . . . . . 6375 1 67 . 1 1 7 7 SER N N 15 112.224 0.3 . 1 . . . . . . . . 6375 1 68 . 1 1 7 7 SER H H 1 7.916 0.04 . 1 . . . . . . . . 6375 1 69 . 1 1 7 7 SER CA C 13 57.719 0.3 . 1 . . . . . . . . 6375 1 70 . 1 1 7 7 SER HA H 1 4.293 0.04 . 1 . . . . . . . . 6375 1 71 . 1 1 7 7 SER CB C 13 64.023 0.3 . 1 . . . . . . . . 6375 1 72 . 1 1 7 7 SER HB3 H 1 3.683 0.04 . 2 . . . . . . . . 6375 1 73 . 1 1 7 7 SER HB2 H 1 3.651 0.04 . 2 . . . . . . . . 6375 1 74 . 1 1 8 8 ARG CA C 13 54.170 0.3 . 1 . . . . . . . . 6375 1 75 . 1 1 8 8 ARG HA H 1 3.666 0.04 . 1 . . . . . . . . 6375 1 76 . 1 1 8 8 ARG CB C 13 30.965 0.3 . 1 . . . . . . . . 6375 1 77 . 1 1 8 8 ARG HB3 H 1 1.093 0.04 . 2 . . . . . . . . 6375 1 78 . 1 1 8 8 ARG HB2 H 1 -0.422 0.04 . 2 . . . . . . . . 6375 1 79 . 1 1 8 8 ARG CG C 13 25.340 0.3 . 1 . . . . . . . . 6375 1 80 . 1 1 8 8 ARG HG3 H 1 0.624 0.04 . 2 . . . . . . . . 6375 1 81 . 1 1 8 8 ARG HG2 H 1 0.418 0.04 . 2 . . . . . . . . 6375 1 82 . 1 1 8 8 ARG CD C 13 43.388 0.3 . 1 . . . . . . . . 6375 1 83 . 1 1 8 8 ARG HD3 H 1 2.586 0.04 . 2 . . . . . . . . 6375 1 84 . 1 1 8 8 ARG HD2 H 1 1.548 0.04 . 2 . . . . . . . . 6375 1 85 . 1 1 8 8 ARG C C 13 175.242 0.3 . 1 . . . . . . . . 6375 1 86 . 1 1 9 9 ASN N N 15 120.216 0.3 . 1 . . . . . . . . 6375 1 87 . 1 1 9 9 ASN H H 1 8.066 0.04 . 1 . . . . . . . . 6375 1 88 . 1 1 9 9 ASN CA C 13 54.170 0.3 . 1 . . . . . . . . 6375 1 89 . 1 1 9 9 ASN HA H 1 4.405 0.04 . 1 . . . . . . . . 6375 1 90 . 1 1 9 9 ASN CB C 13 38.231 0.3 . 1 . . . . . . . . 6375 1 91 . 1 1 9 9 ASN HB3 H 1 2.767 0.04 . 2 . . . . . . . . 6375 1 92 . 1 1 9 9 ASN HB2 H 1 2.680 0.04 . 2 . . . . . . . . 6375 1 93 . 1 1 9 9 ASN ND2 N 15 113.585 0.3 . 1 . . . . . . . . 6375 1 94 . 1 1 9 9 ASN HD21 H 1 7.174 0.04 . 2 . . . . . . . . 6375 1 95 . 1 1 9 9 ASN HD22 H 1 7.854 0.04 . 2 . . . . . . . . 6375 1 96 . 1 1 9 9 ASN C C 13 175.431 0.3 . 1 . . . . . . . . 6375 1 97 . 1 1 10 10 GLN N N 15 121.929 0.3 . 1 . . . . . . . . 6375 1 98 . 1 1 10 10 GLN H H 1 8.830 0.04 . 1 . . . . . . . . 6375 1 99 . 1 1 10 10 GLN CA C 13 54.404 0.3 . 1 . . . . . . . . 6375 1 100 . 1 1 10 10 GLN HA H 1 4.226 0.04 . 1 . . . . . . . . 6375 1 101 . 1 1 10 10 GLN CB C 13 27.684 0.3 . 1 . . . . . . . . 6375 1 102 . 1 1 10 10 GLN HB3 H 1 2.188 0.04 . 2 . . . . . . . . 6375 1 103 . 1 1 10 10 GLN HB2 H 1 1.864 0.04 . 2 . . . . . . . . 6375 1 104 . 1 1 10 10 GLN CG C 13 33.779 0.3 . 1 . . . . . . . . 6375 1 105 . 1 1 10 10 GLN HG3 H 1 2.448 0.04 . 1 . . . . . . . . 6375 1 106 . 1 1 10 10 GLN HG2 H 1 2.448 0.04 . 1 . . . . . . . . 6375 1 107 . 1 1 10 10 GLN NE2 N 15 111.714 0.3 . 1 . . . . . . . . 6375 1 108 . 1 1 10 10 GLN HE21 H 1 7.518 0.04 . 2 . . . . . . . . 6375 1 109 . 1 1 10 10 GLN HE22 H 1 6.637 0.04 . 2 . . . . . . . . 6375 1 110 . 1 1 10 10 GLN C C 13 174.809 0.3 . 1 . . . . . . . . 6375 1 111 . 1 1 11 11 PRO CA C 13 62.373 0.3 . 1 . . . . . . . . 6375 1 112 . 1 1 11 11 PRO HA H 1 4.487 0.04 . 1 . . . . . . . . 6375 1 113 . 1 1 11 11 PRO CB C 13 31.903 0.3 . 1 . . . . . . . . 6375 1 114 . 1 1 11 11 PRO HB3 H 1 2.155 0.04 . 2 . . . . . . . . 6375 1 115 . 1 1 11 11 PRO HB2 H 1 2.043 0.04 . 2 . . . . . . . . 6375 1 116 . 1 1 11 11 PRO CG C 13 28.153 0.3 . 1 . . . . . . . . 6375 1 117 . 1 1 11 11 PRO HG3 H 1 1.925 0.04 . 2 . . . . . . . . 6375 1 118 . 1 1 11 11 PRO HG2 H 1 1.792 0.04 . 2 . . . . . . . . 6375 1 119 . 1 1 11 11 PRO CD C 13 49.606 0.3 . 1 . . . . . . . . 6375 1 120 . 1 1 11 11 PRO HD3 H 1 3.554 0.04 . 2 . . . . . . . . 6375 1 121 . 1 1 11 11 PRO HD2 H 1 3.746 0.04 . 2 . . . . . . . . 6375 1 122 . 1 1 11 11 PRO C C 13 174.956 0.3 . 1 . . . . . . . . 6375 1 123 . 1 1 12 12 GLN N N 15 121.759 0.3 . 1 . . . . . . . . 6375 1 124 . 1 1 12 12 GLN H H 1 8.725 0.04 . 1 . . . . . . . . 6375 1 125 . 1 1 12 12 GLN CA C 13 55.576 0.3 . 1 . . . . . . . . 6375 1 126 . 1 1 12 12 GLN HA H 1 4.235 0.04 . 1 . . . . . . . . 6375 1 127 . 1 1 12 12 GLN CB C 13 29.559 0.3 . 1 . . . . . . . . 6375 1 128 . 1 1 12 12 GLN HB3 H 1 2.040 0.04 . 2 . . . . . . . . 6375 1 129 . 1 1 12 12 GLN HB2 H 1 1.974 0.04 . 2 . . . . . . . . 6375 1 130 . 1 1 12 12 GLN CG C 13 34.094 0.3 . 1 . . . . . . . . 6375 1 131 . 1 1 12 12 GLN HG3 H 1 2.417 0.04 . 1 . . . . . . . . 6375 1 132 . 1 1 12 12 GLN HG2 H 1 2.417 0.04 . 1 . . . . . . . . 6375 1 133 . 1 1 12 12 GLN NE2 N 15 113.075 0.3 . 1 . . . . . . . . 6375 1 134 . 1 1 12 12 GLN HE21 H 1 7.617 0.04 . 2 . . . . . . . . 6375 1 135 . 1 1 12 12 GLN HE22 H 1 6.960 0.04 . 2 . . . . . . . . 6375 1 136 . 1 1 12 12 GLN C C 13 174.066 0.3 . 1 . . . . . . . . 6375 1 137 . 1 1 13 13 TYR N N 15 125.930 0.3 . 1 . . . . . . . . 6375 1 138 . 1 1 13 13 TYR H H 1 8.688 0.04 . 1 . . . . . . . . 6375 1 139 . 1 1 13 13 TYR CA C 13 55.537 0.3 . 1 . . . . . . . . 6375 1 140 . 1 1 13 13 TYR HA H 1 4.825 0.04 . 1 . . . . . . . . 6375 1 141 . 1 1 13 13 TYR CB C 13 39.877 0.3 . 1 . . . . . . . . 6375 1 142 . 1 1 13 13 TYR HB3 H 1 3.362 0.04 . 2 . . . . . . . . 6375 1 143 . 1 1 13 13 TYR HB2 H 1 2.881 0.04 . 2 . . . . . . . . 6375 1 144 . 1 1 13 13 TYR HD1 H 1 7.159 0.04 . 1 . . . . . . . . 6375 1 145 . 1 1 13 13 TYR HE1 H 1 7.069 0.04 . 1 . . . . . . . . 6375 1 146 . 1 1 13 13 TYR HE2 H 1 7.069 0.04 . 1 . . . . . . . . 6375 1 147 . 1 1 13 13 TYR HD2 H 1 7.159 0.04 . 1 . . . . . . . . 6375 1 148 . 1 1 13 13 TYR C C 13 175.317 0.3 . 1 . . . . . . . . 6375 1 149 . 1 1 14 14 PRO CA C 13 63.311 0.3 . 1 . . . . . . . . 6375 1 150 . 1 1 14 14 PRO HA H 1 4.430 0.04 . 1 . . . . . . . . 6375 1 151 . 1 1 14 14 PRO CB C 13 32.372 0.3 . 1 . . . . . . . . 6375 1 152 . 1 1 14 14 PRO HB3 H 1 2.444 0.04 . 2 . . . . . . . . 6375 1 153 . 1 1 14 14 PRO HB2 H 1 1.839 0.04 . 2 . . . . . . . . 6375 1 154 . 1 1 14 14 PRO CG C 13 27.475 0.3 . 1 . . . . . . . . 6375 1 155 . 1 1 14 14 PRO HG3 H 1 1.949 0.04 . 1 . . . . . . . . 6375 1 156 . 1 1 14 14 PRO HG2 H 1 1.949 0.04 . 1 . . . . . . . . 6375 1 157 . 1 1 14 14 PRO CD C 13 50.888 0.3 . 1 . . . . . . . . 6375 1 158 . 1 1 14 14 PRO HD3 H 1 4.251 0.04 . 2 . . . . . . . . 6375 1 159 . 1 1 14 14 PRO HD2 H 1 3.298 0.04 . 2 . . . . . . . . 6375 1 160 . 1 1 14 14 PRO C C 13 177.514 0.3 . 1 . . . . . . . . 6375 1 161 . 1 1 15 15 ALA N N 15 128.256 0.3 . 1 . . . . . . . . 6375 1 162 . 1 1 15 15 ALA H H 1 8.851 0.04 . 1 . . . . . . . . 6375 1 163 . 1 1 15 15 ALA CA C 13 55.576 0.3 . 1 . . . . . . . . 6375 1 164 . 1 1 15 15 ALA HA H 1 4.178 0.04 . 1 . . . . . . . . 6375 1 165 . 1 1 15 15 ALA CB C 13 18.545 0.3 . 1 . . . . . . . . 6375 1 166 . 1 1 15 15 ALA HB1 H 1 1.499 0.04 . 1 . . . . . . . . 6375 1 167 . 1 1 15 15 ALA HB2 H 1 1.499 0.04 . 1 . . . . . . . . 6375 1 168 . 1 1 15 15 ALA HB3 H 1 1.499 0.04 . 1 . . . . . . . . 6375 1 169 . 1 1 15 15 ALA C C 13 180.851 0.3 . 1 . . . . . . . . 6375 1 170 . 1 1 16 16 ARG N N 15 117.466 0.3 . 1 . . . . . . . . 6375 1 171 . 1 1 16 16 ARG H H 1 8.927 0.04 . 1 . . . . . . . . 6375 1 172 . 1 1 16 16 ARG CA C 13 58.623 0.3 . 1 . . . . . . . . 6375 1 173 . 1 1 16 16 ARG HA H 1 4.141 0.04 . 1 . . . . . . . . 6375 1 174 . 1 1 16 16 ARG CB C 13 29.794 0.3 . 1 . . . . . . . . 6375 1 175 . 1 1 16 16 ARG HB3 H 1 1.835 0.04 . 2 . . . . . . . . 6375 1 176 . 1 1 16 16 ARG HB2 H 1 1.733 0.04 . 2 . . . . . . . . 6375 1 177 . 1 1 16 16 ARG CG C 13 26.683 0.3 . 1 . . . . . . . . 6375 1 178 . 1 1 16 16 ARG HG3 H 1 1.661 0.04 . 1 . . . . . . . . 6375 1 179 . 1 1 16 16 ARG HG2 H 1 1.661 0.04 . 1 . . . . . . . . 6375 1 180 . 1 1 16 16 ARG CD C 13 43.239 0.3 . 1 . . . . . . . . 6375 1 181 . 1 1 16 16 ARG HD3 H 1 3.191 0.04 . 1 . . . . . . . . 6375 1 182 . 1 1 16 16 ARG HD2 H 1 3.191 0.04 . 1 . . . . . . . . 6375 1 183 . 1 1 16 16 ARG C C 13 177.484 0.3 . 1 . . . . . . . . 6375 1 184 . 1 1 17 17 ALA N N 15 119.153 0.3 . 1 . . . . . . . . 6375 1 185 . 1 1 17 17 ALA H H 1 6.988 0.04 . 1 . . . . . . . . 6375 1 186 . 1 1 17 17 ALA CA C 13 54.170 0.3 . 1 . . . . . . . . 6375 1 187 . 1 1 17 17 ALA HA H 1 4.121 0.04 . 1 . . . . . . . . 6375 1 188 . 1 1 17 17 ALA CB C 13 19.480 0.3 . 1 . . . . . . . . 6375 1 189 . 1 1 17 17 ALA HB1 H 1 1.389 0.04 . 1 . . . . . . . . 6375 1 190 . 1 1 17 17 ALA HB2 H 1 1.389 0.04 . 1 . . . . . . . . 6375 1 191 . 1 1 17 17 ALA HB3 H 1 1.389 0.04 . 1 . . . . . . . . 6375 1 192 . 1 1 17 17 ALA C C 13 179.120 0.3 . 1 . . . . . . . . 6375 1 193 . 1 1 18 18 GLN N N 15 118.686 0.3 . 1 . . . . . . . . 6375 1 194 . 1 1 18 18 GLN H H 1 8.043 0.04 . 1 . . . . . . . . 6375 1 195 . 1 1 18 18 GLN CA C 13 58.839 0.3 . 1 . . . . . . . . 6375 1 196 . 1 1 18 18 GLN HA H 1 4.009 0.04 . 1 . . . . . . . . 6375 1 197 . 1 1 18 18 GLN CB C 13 28.622 0.3 . 1 . . . . . . . . 6375 1 198 . 1 1 18 18 GLN HB3 H 1 2.165 0.04 . 2 . . . . . . . . 6375 1 199 . 1 1 18 18 GLN HB2 H 1 2.045 0.04 . 2 . . . . . . . . 6375 1 200 . 1 1 18 18 GLN CG C 13 34.247 0.3 . 1 . . . . . . . . 6375 1 201 . 1 1 18 18 GLN HG3 H 1 2.306 0.04 . 2 . . . . . . . . 6375 1 202 . 1 1 18 18 GLN HG2 H 1 2.143 0.04 . 2 . . . . . . . . 6375 1 203 . 1 1 18 18 GLN NE2 N 15 111.374 0.3 . 1 . . . . . . . . 6375 1 204 . 1 1 18 18 GLN HE21 H 1 7.302 0.04 . 2 . . . . . . . . 6375 1 205 . 1 1 18 18 GLN HE22 H 1 6.864 0.04 . 2 . . . . . . . . 6375 1 206 . 1 1 18 18 GLN C C 13 178.823 0.3 . 1 . . . . . . . . 6375 1 207 . 1 1 19 19 ALA N N 15 120.810 0.3 . 1 . . . . . . . . 6375 1 208 . 1 1 19 19 ALA H H 1 8.003 0.04 . 1 . . . . . . . . 6375 1 209 . 1 1 19 19 ALA CA C 13 54.404 0.3 . 1 . . . . . . . . 6375 1 210 . 1 1 19 19 ALA HA H 1 4.160 0.04 . 1 . . . . . . . . 6375 1 211 . 1 1 19 19 ALA CB C 13 18.543 0.3 . 1 . . . . . . . . 6375 1 212 . 1 1 19 19 ALA HB1 H 1 1.489 0.04 . 1 . . . . . . . . 6375 1 213 . 1 1 19 19 ALA HB2 H 1 1.489 0.04 . 1 . . . . . . . . 6375 1 214 . 1 1 19 19 ALA HB3 H 1 1.489 0.04 . 1 . . . . . . . . 6375 1 215 . 1 1 19 19 ALA C C 13 179.134 0.3 . 1 . . . . . . . . 6375 1 216 . 1 1 20 20 LEU N N 15 116.348 0.3 . 1 . . . . . . . . 6375 1 217 . 1 1 20 20 LEU H H 1 7.457 0.04 . 1 . . . . . . . . 6375 1 218 . 1 1 20 20 LEU CA C 13 55.107 0.3 . 1 . . . . . . . . 6375 1 219 . 1 1 20 20 LEU HA H 1 4.285 0.04 . 1 . . . . . . . . 6375 1 220 . 1 1 20 20 LEU CB C 13 43.154 0.3 . 1 . . . . . . . . 6375 1 221 . 1 1 20 20 LEU HB3 H 1 1.728 0.04 . 2 . . . . . . . . 6375 1 222 . 1 1 20 20 LEU HB2 H 1 1.677 0.04 . 2 . . . . . . . . 6375 1 223 . 1 1 20 20 LEU CG C 13 25.340 0.3 . 1 . . . . . . . . 6375 1 224 . 1 1 20 20 LEU HG H 1 1.677 0.04 . 1 . . . . . . . . 6375 1 225 . 1 1 20 20 LEU CD1 C 13 22.528 0.3 . 1 . . . . . . . . 6375 1 226 . 1 1 20 20 LEU HD11 H 1 0.880 0.04 . 1 . . . . . . . . 6375 1 227 . 1 1 20 20 LEU HD12 H 1 0.880 0.04 . 1 . . . . . . . . 6375 1 228 . 1 1 20 20 LEU HD13 H 1 0.880 0.04 . 1 . . . . . . . . 6375 1 229 . 1 1 20 20 LEU CD2 C 13 22.361 0.3 . 1 . . . . . . . . 6375 1 230 . 1 1 20 20 LEU HD21 H 1 0.880 0.04 . 1 . . . . . . . . 6375 1 231 . 1 1 20 20 LEU HD22 H 1 0.880 0.04 . 1 . . . . . . . . 6375 1 232 . 1 1 20 20 LEU HD23 H 1 0.880 0.04 . 1 . . . . . . . . 6375 1 233 . 1 1 20 20 LEU C C 13 176.219 0.3 . 1 . . . . . . . . 6375 1 234 . 1 1 21 21 ARG N N 15 117.474 0.3 . 1 . . . . . . . . 6375 1 235 . 1 1 21 21 ARG H H 1 7.909 0.04 . 1 . . . . . . . . 6375 1 236 . 1 1 21 21 ARG CA C 13 56.982 0.3 . 1 . . . . . . . . 6375 1 237 . 1 1 21 21 ARG HA H 1 4.051 0.04 . 1 . . . . . . . . 6375 1 238 . 1 1 21 21 ARG CB C 13 27.450 0.3 . 1 . . . . . . . . 6375 1 239 . 1 1 21 21 ARG HB3 H 1 2.107 0.04 . 2 . . . . . . . . 6375 1 240 . 1 1 21 21 ARG HB2 H 1 1.653 0.04 . 2 . . . . . . . . 6375 1 241 . 1 1 21 21 ARG CG C 13 27.919 0.3 . 1 . . . . . . . . 6375 1 242 . 1 1 21 21 ARG HG3 H 1 1.901 0.04 . 1 . . . . . . . . 6375 1 243 . 1 1 21 21 ARG HG2 H 1 1.901 0.04 . 1 . . . . . . . . 6375 1 244 . 1 1 21 21 ARG CD C 13 43.622 0.3 . 1 . . . . . . . . 6375 1 245 . 1 1 21 21 ARG HD3 H 1 3.238 0.04 . 1 . . . . . . . . 6375 1 246 . 1 1 21 21 ARG HD2 H 1 3.238 0.04 . 1 . . . . . . . . 6375 1 247 . 1 1 21 21 ARG C C 13 174.686 0.3 . 1 . . . . . . . . 6375 1 248 . 1 1 22 22 ILE N N 15 117.203 0.3 . 1 . . . . . . . . 6375 1 249 . 1 1 22 22 ILE H H 1 7.954 0.04 . 1 . . . . . . . . 6375 1 250 . 1 1 22 22 ILE CA C 13 60.498 0.3 . 1 . . . . . . . . 6375 1 251 . 1 1 22 22 ILE HA H 1 4.424 0.04 . 1 . . . . . . . . 6375 1 252 . 1 1 22 22 ILE CB C 13 40.810 0.3 . 1 . . . . . . . . 6375 1 253 . 1 1 22 22 ILE HB H 1 1.844 0.04 . 1 . . . . . . . . 6375 1 254 . 1 1 22 22 ILE CG1 C 13 27.215 0.3 . 2 . . . . . . . . 6375 1 255 . 1 1 22 22 ILE HG13 H 1 1.515 0.04 . 1 . . . . . . . . 6375 1 256 . 1 1 22 22 ILE HG12 H 1 1.199 0.04 . 1 . . . . . . . . 6375 1 257 . 1 1 22 22 ILE CD1 C 13 13.621 0.3 . 1 . . . . . . . . 6375 1 258 . 1 1 22 22 ILE HD11 H 1 0.864 0.04 . 1 . . . . . . . . 6375 1 259 . 1 1 22 22 ILE HD12 H 1 0.864 0.04 . 1 . . . . . . . . 6375 1 260 . 1 1 22 22 ILE HD13 H 1 0.864 0.04 . 1 . . . . . . . . 6375 1 261 . 1 1 22 22 ILE CG2 C 13 18.098 0.3 . 1 . . . . . . . . 6375 1 262 . 1 1 22 22 ILE HG21 H 1 0.977 0.04 . 1 . . . . . . . . 6375 1 263 . 1 1 22 22 ILE HG22 H 1 0.977 0.04 . 1 . . . . . . . . 6375 1 264 . 1 1 22 22 ILE HG23 H 1 0.977 0.04 . 1 . . . . . . . . 6375 1 265 . 1 1 22 22 ILE C C 13 175.503 0.3 . 1 . . . . . . . . 6375 1 266 . 1 1 23 23 GLU N N 15 124.989 0.3 . 1 . . . . . . . . 6375 1 267 . 1 1 23 23 GLU H H 1 8.327 0.04 . 1 . . . . . . . . 6375 1 268 . 1 1 23 23 GLU CA C 13 54.969 0.3 . 1 . . . . . . . . 6375 1 269 . 1 1 23 23 GLU HA H 1 4.818 0.04 . 1 . . . . . . . . 6375 1 270 . 1 1 23 23 GLU CB C 13 32.138 0.3 . 1 . . . . . . . . 6375 1 271 . 1 1 23 23 GLU HB3 H 1 2.282 0.04 . 2 . . . . . . . . 6375 1 272 . 1 1 23 23 GLU HB2 H 1 2.125 0.04 . 2 . . . . . . . . 6375 1 273 . 1 1 23 23 GLU CG C 13 36.798 0.3 . 1 . . . . . . . . 6375 1 274 . 1 1 23 23 GLU HG3 H 1 2.341 0.04 . 2 . . . . . . . . 6375 1 275 . 1 1 23 23 GLU HG2 H 1 2.268 0.04 . 2 . . . . . . . . 6375 1 276 . 1 1 23 23 GLU C C 13 175.695 0.3 . 1 . . . . . . . . 6375 1 277 . 1 1 24 24 GLY N N 15 107.704 0.3 . 1 . . . . . . . . 6375 1 278 . 1 1 24 24 GLY H H 1 8.829 0.04 . 1 . . . . . . . . 6375 1 279 . 1 1 24 24 GLY CA C 13 45.966 0.3 . 1 . . . . . . . . 6375 1 280 . 1 1 24 24 GLY HA3 H 1 4.893 0.04 . 2 . . . . . . . . 6375 1 281 . 1 1 24 24 GLY HA2 H 1 3.925 0.04 . 2 . . . . . . . . 6375 1 282 . 1 1 24 24 GLY C C 13 172.622 0.3 . 1 . . . . . . . . 6375 1 283 . 1 1 25 25 GLN N N 15 118.108 0.3 . 1 . . . . . . . . 6375 1 284 . 1 1 25 25 GLN H H 1 8.678 0.04 . 1 . . . . . . . . 6375 1 285 . 1 1 25 25 GLN CA C 13 55.342 0.3 . 1 . . . . . . . . 6375 1 286 . 1 1 25 25 GLN HA H 1 5.539 0.04 . 1 . . . . . . . . 6375 1 287 . 1 1 25 25 GLN CB C 13 32.606 0.3 . 1 . . . . . . . . 6375 1 288 . 1 1 25 25 GLN HB3 H 1 2.155 0.04 . 2 . . . . . . . . 6375 1 289 . 1 1 25 25 GLN HB2 H 1 2.053 0.04 . 2 . . . . . . . . 6375 1 290 . 1 1 25 25 GLN CG C 13 33.778 0.3 . 1 . . . . . . . . 6375 1 291 . 1 1 25 25 GLN HG3 H 1 2.310 0.04 . 1 . . . . . . . . 6375 1 292 . 1 1 25 25 GLN HG2 H 1 2.310 0.04 . 1 . . . . . . . . 6375 1 293 . 1 1 25 25 GLN NE2 N 15 112.054 0.3 . 1 . . . . . . . . 6375 1 294 . 1 1 25 25 GLN HE21 H 1 7.545 0.04 . 2 . . . . . . . . 6375 1 295 . 1 1 25 25 GLN HE22 H 1 6.722 0.04 . 2 . . . . . . . . 6375 1 296 . 1 1 25 25 GLN C C 13 175.005 0.3 . 1 . . . . . . . . 6375 1 297 . 1 1 26 26 VAL N N 15 125.210 0.3 . 1 . . . . . . . . 6375 1 298 . 1 1 26 26 VAL H H 1 9.376 0.04 . 1 . . . . . . . . 6375 1 299 . 1 1 26 26 VAL CA C 13 61.201 0.3 . 1 . . . . . . . . 6375 1 300 . 1 1 26 26 VAL HA H 1 4.934 0.04 . 1 . . . . . . . . 6375 1 301 . 1 1 26 26 VAL CB C 13 36.122 0.3 . 1 . . . . . . . . 6375 1 302 . 1 1 26 26 VAL HB H 1 2.073 0.04 . 1 . . . . . . . . 6375 1 303 . 1 1 26 26 VAL CG2 C 13 22.762 0.3 . 1 . . . . . . . . 6375 1 304 . 1 1 26 26 VAL HG21 H 1 1.102 0.04 . 2 . . . . . . . . 6375 1 305 . 1 1 26 26 VAL HG22 H 1 1.102 0.04 . 2 . . . . . . . . 6375 1 306 . 1 1 26 26 VAL HG23 H 1 1.102 0.04 . 2 . . . . . . . . 6375 1 307 . 1 1 26 26 VAL CG1 C 13 22.293 0.3 . 1 . . . . . . . . 6375 1 308 . 1 1 26 26 VAL HG11 H 1 1.008 0.04 . 2 . . . . . . . . 6375 1 309 . 1 1 26 26 VAL HG12 H 1 1.008 0.04 . 2 . . . . . . . . 6375 1 310 . 1 1 26 26 VAL HG13 H 1 1.008 0.04 . 2 . . . . . . . . 6375 1 311 . 1 1 26 26 VAL C C 13 172.906 0.3 . 1 . . . . . . . . 6375 1 312 . 1 1 27 27 LYS N N 15 130.100 0.3 . 1 . . . . . . . . 6375 1 313 . 1 1 27 27 LYS H H 1 9.164 0.04 . 1 . . . . . . . . 6375 1 314 . 1 1 27 27 LYS CA C 13 55.576 0.3 . 1 . . . . . . . . 6375 1 315 . 1 1 27 27 LYS HA H 1 5.422 0.04 . 1 . . . . . . . . 6375 1 316 . 1 1 27 27 LYS CB C 13 34.535 0.3 . 1 . . . . . . . . 6375 1 317 . 1 1 27 27 LYS HB3 H 1 1.841 0.04 . 1 . . . . . . . . 6375 1 318 . 1 1 27 27 LYS HB2 H 1 1.841 0.04 . 1 . . . . . . . . 6375 1 319 . 1 1 27 27 LYS CG C 13 25.105 0.3 . 1 . . . . . . . . 6375 1 320 . 1 1 27 27 LYS HG3 H 1 1.330 0.04 . 2 . . . . . . . . 6375 1 321 . 1 1 27 27 LYS HG2 H 1 1.455 0.04 . 2 . . . . . . . . 6375 1 322 . 1 1 27 27 LYS CD C 13 29.163 0.3 . 1 . . . . . . . . 6375 1 323 . 1 1 27 27 LYS HD3 H 1 1.686 0.04 . 1 . . . . . . . . 6375 1 324 . 1 1 27 27 LYS HD2 H 1 1.686 0.04 . 1 . . . . . . . . 6375 1 325 . 1 1 27 27 LYS CE C 13 41.490 0.3 . 1 . . . . . . . . 6375 1 326 . 1 1 27 27 LYS HE3 H 1 2.929 0.04 . 1 . . . . . . . . 6375 1 327 . 1 1 27 27 LYS HE2 H 1 2.929 0.04 . 1 . . . . . . . . 6375 1 328 . 1 1 27 27 LYS C C 13 175.845 0.3 . 1 . . . . . . . . 6375 1 329 . 1 1 28 28 VAL N N 15 125.421 0.3 . 1 . . . . . . . . 6375 1 330 . 1 1 28 28 VAL H H 1 9.329 0.04 . 1 . . . . . . . . 6375 1 331 . 1 1 28 28 VAL CA C 13 60.264 0.3 . 1 . . . . . . . . 6375 1 332 . 1 1 28 28 VAL HA H 1 5.104 0.04 . 1 . . . . . . . . 6375 1 333 . 1 1 28 28 VAL CB C 13 36.122 0.3 . 1 . . . . . . . . 6375 1 334 . 1 1 28 28 VAL HB H 1 1.940 0.04 . 1 . . . . . . . . 6375 1 335 . 1 1 28 28 VAL CG2 C 13 21.590 0.3 . 1 . . . . . . . . 6375 1 336 . 1 1 28 28 VAL HG21 H 1 0.965 0.04 . 2 . . . . . . . . 6375 1 337 . 1 1 28 28 VAL HG22 H 1 0.965 0.04 . 2 . . . . . . . . 6375 1 338 . 1 1 28 28 VAL HG23 H 1 0.965 0.04 . 2 . . . . . . . . 6375 1 339 . 1 1 28 28 VAL CG1 C 13 22.762 0.3 . 1 . . . . . . . . 6375 1 340 . 1 1 28 28 VAL HG11 H 1 0.948 0.04 . 2 . . . . . . . . 6375 1 341 . 1 1 28 28 VAL HG12 H 1 0.948 0.04 . 2 . . . . . . . . 6375 1 342 . 1 1 28 28 VAL HG13 H 1 0.948 0.04 . 2 . . . . . . . . 6375 1 343 . 1 1 28 28 VAL C C 13 172.141 0.3 . 1 . . . . . . . . 6375 1 344 . 1 1 29 29 LYS N N 15 126.196 0.3 . 1 . . . . . . . . 6375 1 345 . 1 1 29 29 LYS H H 1 9.065 0.04 . 1 . . . . . . . . 6375 1 346 . 1 1 29 29 LYS CA C 13 53.701 0.3 . 1 . . . . . . . . 6375 1 347 . 1 1 29 29 LYS HA H 1 5.963 0.04 . 1 . . . . . . . . 6375 1 348 . 1 1 29 29 LYS CB C 13 37.294 0.3 . 1 . . . . . . . . 6375 1 349 . 1 1 29 29 LYS HB3 H 1 1.750 0.04 . 2 . . . . . . . . 6375 1 350 . 1 1 29 29 LYS HB2 H 1 1.602 0.04 . 2 . . . . . . . . 6375 1 351 . 1 1 29 29 LYS CG C 13 24.872 0.3 . 1 . . . . . . . . 6375 1 352 . 1 1 29 29 LYS HG3 H 1 1.546 0.04 . 2 . . . . . . . . 6375 1 353 . 1 1 29 29 LYS HG2 H 1 1.180 0.04 . 2 . . . . . . . . 6375 1 354 . 1 1 29 29 LYS CD C 13 30.028 0.3 . 1 . . . . . . . . 6375 1 355 . 1 1 29 29 LYS HD3 H 1 1.618 0.04 . 1 . . . . . . . . 6375 1 356 . 1 1 29 29 LYS HD2 H 1 1.618 0.04 . 1 . . . . . . . . 6375 1 357 . 1 1 29 29 LYS CE C 13 41.982 0.3 . 1 . . . . . . . . 6375 1 358 . 1 1 29 29 LYS HE3 H 1 2.859 0.04 . 1 . . . . . . . . 6375 1 359 . 1 1 29 29 LYS HE2 H 1 2.859 0.04 . 1 . . . . . . . . 6375 1 360 . 1 1 29 29 LYS C C 13 174.634 0.3 . 1 . . . . . . . . 6375 1 361 . 1 1 30 30 PHE N N 15 121.605 0.3 . 1 . . . . . . . . 6375 1 362 . 1 1 30 30 PHE H H 1 9.096 0.04 . 1 . . . . . . . . 6375 1 363 . 1 1 30 30 PHE CA C 13 56.514 0.3 . 1 . . . . . . . . 6375 1 364 . 1 1 30 30 PHE HA H 1 5.149 0.04 . 1 . . . . . . . . 6375 1 365 . 1 1 30 30 PHE CB C 13 41.044 0.3 . 1 . . . . . . . . 6375 1 366 . 1 1 30 30 PHE HB3 H 1 3.093 0.04 . 2 . . . . . . . . 6375 1 367 . 1 1 30 30 PHE HB2 H 1 2.973 0.04 . 2 . . . . . . . . 6375 1 368 . 1 1 30 30 PHE HD1 H 1 6.901 0.04 . 1 . . . . . . . . 6375 1 369 . 1 1 30 30 PHE HE1 H 1 7.003 0.04 . 1 . . . . . . . . 6375 1 370 . 1 1 30 30 PHE HZ H 1 6.863 0.04 . 1 . . . . . . . . 6375 1 371 . 1 1 30 30 PHE HE2 H 1 7.003 0.04 . 1 . . . . . . . . 6375 1 372 . 1 1 30 30 PHE HD2 H 1 6.901 0.04 . 1 . . . . . . . . 6375 1 373 . 1 1 30 30 PHE C C 13 171.464 0.3 . 1 . . . . . . . . 6375 1 374 . 1 1 31 31 ASP N N 15 116.749 0.3 . 1 . . . . . . . . 6375 1 375 . 1 1 31 31 ASP H H 1 8.798 0.04 . 1 . . . . . . . . 6375 1 376 . 1 1 31 31 ASP CA C 13 52.295 0.3 . 1 . . . . . . . . 6375 1 377 . 1 1 31 31 ASP HA H 1 5.220 0.04 . 1 . . . . . . . . 6375 1 378 . 1 1 31 31 ASP CB C 13 43.388 0.3 . 1 . . . . . . . . 6375 1 379 . 1 1 31 31 ASP HB3 H 1 2.889 0.04 . 2 . . . . . . . . 6375 1 380 . 1 1 31 31 ASP HB2 H 1 2.407 0.04 . 2 . . . . . . . . 6375 1 381 . 1 1 31 31 ASP C C 13 174.881 0.3 . 1 . . . . . . . . 6375 1 382 . 1 1 32 32 VAL N N 15 120.232 0.3 . 1 . . . . . . . . 6375 1 383 . 1 1 32 32 VAL H H 1 8.762 0.04 . 1 . . . . . . . . 6375 1 384 . 1 1 32 32 VAL CA C 13 61.201 0.3 . 1 . . . . . . . . 6375 1 385 . 1 1 32 32 VAL HA H 1 4.951 0.04 . 1 . . . . . . . . 6375 1 386 . 1 1 32 32 VAL CB C 13 34.247 0.3 . 1 . . . . . . . . 6375 1 387 . 1 1 32 32 VAL HB H 1 1.536 0.04 . 1 . . . . . . . . 6375 1 388 . 1 1 32 32 VAL CG2 C 13 22.059 0.3 . 1 . . . . . . . . 6375 1 389 . 1 1 32 32 VAL HG21 H 1 0.852 0.04 . 2 . . . . . . . . 6375 1 390 . 1 1 32 32 VAL HG22 H 1 0.852 0.04 . 2 . . . . . . . . 6375 1 391 . 1 1 32 32 VAL HG23 H 1 0.852 0.04 . 2 . . . . . . . . 6375 1 392 . 1 1 32 32 VAL CG1 C 13 21.121 0.3 . 1 . . . . . . . . 6375 1 393 . 1 1 32 32 VAL HG11 H 1 0.222 0.04 . 2 . . . . . . . . 6375 1 394 . 1 1 32 32 VAL HG12 H 1 0.222 0.04 . 2 . . . . . . . . 6375 1 395 . 1 1 32 32 VAL HG13 H 1 0.222 0.04 . 2 . . . . . . . . 6375 1 396 . 1 1 32 32 VAL C C 13 177.834 0.3 . 1 . . . . . . . . 6375 1 397 . 1 1 33 33 THR N N 15 119.700 0.3 . 1 . . . . . . . . 6375 1 398 . 1 1 33 33 THR H H 1 9.389 0.04 . 1 . . . . . . . . 6375 1 399 . 1 1 33 33 THR CA C 13 60.259 0.3 . 1 . . . . . . . . 6375 1 400 . 1 1 33 33 THR HA H 1 4.941 0.04 . 1 . . . . . . . . 6375 1 401 . 1 1 33 33 THR CB C 13 68.182 0.3 . 1 . . . . . . . . 6375 1 402 . 1 1 33 33 THR HB H 1 4.765 0.04 . 1 . . . . . . . . 6375 1 403 . 1 1 33 33 THR CG2 C 13 22.762 0.3 . 1 . . . . . . . . 6375 1 404 . 1 1 33 33 THR HG21 H 1 1.294 0.04 . 1 . . . . . . . . 6375 1 405 . 1 1 33 33 THR HG22 H 1 1.294 0.04 . 1 . . . . . . . . 6375 1 406 . 1 1 33 33 THR HG23 H 1 1.294 0.04 . 1 . . . . . . . . 6375 1 407 . 1 1 34 34 PRO CA C 13 66.358 0.3 . 1 . . . . . . . . 6375 1 408 . 1 1 34 34 PRO HA H 1 4.183 0.04 . 1 . . . . . . . . 6375 1 409 . 1 1 34 34 PRO CB C 13 31.669 0.3 . 1 . . . . . . . . 6375 1 410 . 1 1 34 34 PRO HB3 H 1 2.530 0.04 . 2 . . . . . . . . 6375 1 411 . 1 1 34 34 PRO HB2 H 1 2.079 0.04 . 2 . . . . . . . . 6375 1 412 . 1 1 34 34 PRO CG C 13 28.622 0.3 . 1 . . . . . . . . 6375 1 413 . 1 1 34 34 PRO HG3 H 1 2.273 0.04 . 2 . . . . . . . . 6375 1 414 . 1 1 34 34 PRO HG2 H 1 1.923 0.04 . 2 . . . . . . . . 6375 1 415 . 1 1 34 34 PRO CD C 13 51.591 0.3 . 1 . . . . . . . . 6375 1 416 . 1 1 34 34 PRO HD3 H 1 4.046 0.04 . 2 . . . . . . . . 6375 1 417 . 1 1 34 34 PRO HD2 H 1 3.979 0.04 . 2 . . . . . . . . 6375 1 418 . 1 1 34 34 PRO C C 13 178.144 0.3 . 1 . . . . . . . . 6375 1 419 . 1 1 35 35 ASP N N 15 112.775 0.3 . 1 . . . . . . . . 6375 1 420 . 1 1 35 35 ASP H H 1 8.067 0.04 . 1 . . . . . . . . 6375 1 421 . 1 1 35 35 ASP CA C 13 53.272 0.3 . 1 . . . . . . . . 6375 1 422 . 1 1 35 35 ASP HA H 1 4.843 0.04 . 1 . . . . . . . . 6375 1 423 . 1 1 35 35 ASP CB C 13 39.872 0.3 . 1 . . . . . . . . 6375 1 424 . 1 1 35 35 ASP HB3 H 1 2.830 0.04 . 1 . . . . . . . . 6375 1 425 . 1 1 35 35 ASP HB2 H 1 2.830 0.04 . 1 . . . . . . . . 6375 1 426 . 1 1 35 35 ASP C C 13 176.200 0.3 . 1 . . . . . . . . 6375 1 427 . 1 1 36 36 GLY N N 15 108.708 0.3 . 1 . . . . . . . . 6375 1 428 . 1 1 36 36 GLY H H 1 8.381 0.04 . 1 . . . . . . . . 6375 1 429 . 1 1 36 36 GLY CA C 13 46.201 0.3 . 1 . . . . . . . . 6375 1 430 . 1 1 36 36 GLY HA3 H 1 4.333 0.04 . 2 . . . . . . . . 6375 1 431 . 1 1 36 36 GLY HA2 H 1 3.185 0.04 . 2 . . . . . . . . 6375 1 432 . 1 1 36 36 GLY C C 13 173.236 0.3 . 1 . . . . . . . . 6375 1 433 . 1 1 37 37 ARG N N 15 118.178 0.3 . 1 . . . . . . . . 6375 1 434 . 1 1 37 37 ARG H H 1 7.507 0.04 . 1 . . . . . . . . 6375 1 435 . 1 1 37 37 ARG CA C 13 53.921 0.3 . 1 . . . . . . . . 6375 1 436 . 1 1 37 37 ARG HA H 1 4.892 0.04 . 1 . . . . . . . . 6375 1 437 . 1 1 37 37 ARG CB C 13 31.903 0.3 . 1 . . . . . . . . 6375 1 438 . 1 1 37 37 ARG HB3 H 1 2.018 0.04 . 2 . . . . . . . . 6375 1 439 . 1 1 37 37 ARG HB2 H 1 1.857 0.04 . 2 . . . . . . . . 6375 1 440 . 1 1 37 37 ARG CG C 13 28.153 0.3 . 1 . . . . . . . . 6375 1 441 . 1 1 37 37 ARG HG3 H 1 1.595 0.04 . 1 . . . . . . . . 6375 1 442 . 1 1 37 37 ARG HG2 H 1 1.595 0.04 . 1 . . . . . . . . 6375 1 443 . 1 1 37 37 ARG CD C 13 43.154 0.3 . 1 . . . . . . . . 6375 1 444 . 1 1 37 37 ARG HD3 H 1 3.295 0.04 . 1 . . . . . . . . 6375 1 445 . 1 1 37 37 ARG HD2 H 1 3.295 0.04 . 1 . . . . . . . . 6375 1 446 . 1 1 37 37 ARG C C 13 175.008 0.3 . 1 . . . . . . . . 6375 1 447 . 1 1 38 38 VAL N N 15 118.885 0.3 . 1 . . . . . . . . 6375 1 448 . 1 1 38 38 VAL H H 1 8.594 0.04 . 1 . . . . . . . . 6375 1 449 . 1 1 38 38 VAL CA C 13 61.670 0.3 . 1 . . . . . . . . 6375 1 450 . 1 1 38 38 VAL HA H 1 4.955 0.04 . 1 . . . . . . . . 6375 1 451 . 1 1 38 38 VAL CB C 13 32.606 0.3 . 1 . . . . . . . . 6375 1 452 . 1 1 38 38 VAL HB H 1 2.009 0.04 . 1 . . . . . . . . 6375 1 453 . 1 1 38 38 VAL CG2 C 13 22.762 0.3 . 1 . . . . . . . . 6375 1 454 . 1 1 38 38 VAL HG21 H 1 1.006 0.04 . 2 . . . . . . . . 6375 1 455 . 1 1 38 38 VAL HG22 H 1 1.006 0.04 . 2 . . . . . . . . 6375 1 456 . 1 1 38 38 VAL HG23 H 1 1.006 0.04 . 2 . . . . . . . . 6375 1 457 . 1 1 38 38 VAL CG1 C 13 22.293 0.3 . 1 . . . . . . . . 6375 1 458 . 1 1 38 38 VAL HG11 H 1 0.622 0.04 . 2 . . . . . . . . 6375 1 459 . 1 1 38 38 VAL HG12 H 1 0.622 0.04 . 2 . . . . . . . . 6375 1 460 . 1 1 38 38 VAL HG13 H 1 0.622 0.04 . 2 . . . . . . . . 6375 1 461 . 1 1 38 38 VAL C C 13 175.898 0.3 . 1 . . . . . . . . 6375 1 462 . 1 1 39 39 ASP N N 15 126.697 0.3 . 1 . . . . . . . . 6375 1 463 . 1 1 39 39 ASP H H 1 9.269 0.04 . 1 . . . . . . . . 6375 1 464 . 1 1 39 39 ASP CA C 13 52.060 0.3 . 1 . . . . . . . . 6375 1 465 . 1 1 39 39 ASP HA H 1 5.015 0.04 . 1 . . . . . . . . 6375 1 466 . 1 1 39 39 ASP CB C 13 45.966 0.3 . 1 . . . . . . . . 6375 1 467 . 1 1 39 39 ASP HB3 H 1 2.446 0.04 . 1 . . . . . . . . 6375 1 468 . 1 1 39 39 ASP HB2 H 1 2.446 0.04 . 1 . . . . . . . . 6375 1 469 . 1 1 39 39 ASP C C 13 174.387 0.3 . 1 . . . . . . . . 6375 1 470 . 1 1 40 40 ASN N N 15 118.040 0.3 . 1 . . . . . . . . 6375 1 471 . 1 1 40 40 ASN H H 1 8.765 0.04 . 1 . . . . . . . . 6375 1 472 . 1 1 40 40 ASN CA C 13 53.232 0.3 . 1 . . . . . . . . 6375 1 473 . 1 1 40 40 ASN HA H 1 4.324 0.04 . 1 . . . . . . . . 6375 1 474 . 1 1 40 40 ASN CB C 13 36.825 0.3 . 1 . . . . . . . . 6375 1 475 . 1 1 40 40 ASN HB3 H 1 3.084 0.04 . 2 . . . . . . . . 6375 1 476 . 1 1 40 40 ASN HB2 H 1 2.529 0.04 . 2 . . . . . . . . 6375 1 477 . 1 1 40 40 ASN ND2 N 15 112.734 0.3 . 1 . . . . . . . . 6375 1 478 . 1 1 40 40 ASN HD21 H 1 8.018 0.04 . 2 . . . . . . . . 6375 1 479 . 1 1 40 40 ASN HD22 H 1 6.624 0.04 . 2 . . . . . . . . 6375 1 480 . 1 1 40 40 ASN C C 13 173.963 0.3 . 1 . . . . . . . . 6375 1 481 . 1 1 41 41 VAL N N 15 117.772 0.3 . 1 . . . . . . . . 6375 1 482 . 1 1 41 41 VAL H H 1 8.097 0.04 . 1 . . . . . . . . 6375 1 483 . 1 1 41 41 VAL CA C 13 64.248 0.3 . 1 . . . . . . . . 6375 1 484 . 1 1 41 41 VAL HA H 1 4.051 0.04 . 1 . . . . . . . . 6375 1 485 . 1 1 41 41 VAL CB C 13 31.434 0.3 . 1 . . . . . . . . 6375 1 486 . 1 1 41 41 VAL HB H 1 1.914 0.04 . 1 . . . . . . . . 6375 1 487 . 1 1 41 41 VAL CG2 C 13 22.528 0.3 . 1 . . . . . . . . 6375 1 488 . 1 1 41 41 VAL HG21 H 1 0.772 0.04 . 2 . . . . . . . . 6375 1 489 . 1 1 41 41 VAL HG22 H 1 0.772 0.04 . 2 . . . . . . . . 6375 1 490 . 1 1 41 41 VAL HG23 H 1 0.772 0.04 . 2 . . . . . . . . 6375 1 491 . 1 1 41 41 VAL CG1 C 13 21.826 0.3 . 1 . . . . . . . . 6375 1 492 . 1 1 41 41 VAL HG11 H 1 0.698 0.04 . 2 . . . . . . . . 6375 1 493 . 1 1 41 41 VAL HG12 H 1 0.698 0.04 . 2 . . . . . . . . 6375 1 494 . 1 1 41 41 VAL HG13 H 1 0.698 0.04 . 2 . . . . . . . . 6375 1 495 . 1 1 41 41 VAL C C 13 177.210 0.3 . 1 . . . . . . . . 6375 1 496 . 1 1 42 42 GLN N N 15 129.444 0.3 . 1 . . . . . . . . 6375 1 497 . 1 1 42 42 GLN H H 1 9.712 0.04 . 1 . . . . . . . . 6375 1 498 . 1 1 42 42 GLN CA C 13 54.404 0.3 . 1 . . . . . . . . 6375 1 499 . 1 1 42 42 GLN HA H 1 4.631 0.04 . 1 . . . . . . . . 6375 1 500 . 1 1 42 42 GLN CB C 13 31.903 0.3 . 1 . . . . . . . . 6375 1 501 . 1 1 42 42 GLN HB3 H 1 2.027 0.04 . 2 . . . . . . . . 6375 1 502 . 1 1 42 42 GLN HB2 H 1 1.886 0.04 . 2 . . . . . . . . 6375 1 503 . 1 1 42 42 GLN CG C 13 33.544 0.3 . 1 . . . . . . . . 6375 1 504 . 1 1 42 42 GLN HG3 H 1 2.247 0.04 . 2 . . . . . . . . 6375 1 505 . 1 1 42 42 GLN HG2 H 1 2.149 0.04 . 2 . . . . . . . . 6375 1 506 . 1 1 42 42 GLN C C 13 174.640 0.3 . 1 . . . . . . . . 6375 1 507 . 1 1 43 43 ILE N N 15 124.977 0.3 . 1 . . . . . . . . 6375 1 508 . 1 1 43 43 ILE H H 1 8.987 0.04 . 1 . . . . . . . . 6375 1 509 . 1 1 43 43 ILE CA C 13 60.967 0.3 . 1 . . . . . . . . 6375 1 510 . 1 1 43 43 ILE HA H 1 4.191 0.04 . 1 . . . . . . . . 6375 1 511 . 1 1 43 43 ILE CB C 13 35.888 0.3 . 1 . . . . . . . . 6375 1 512 . 1 1 43 43 ILE HB H 1 2.171 0.04 . 1 . . . . . . . . 6375 1 513 . 1 1 43 43 ILE CG1 C 13 27.684 0.3 . 2 . . . . . . . . 6375 1 514 . 1 1 43 43 ILE HG13 H 1 1.517 0.04 . 1 . . . . . . . . 6375 1 515 . 1 1 43 43 ILE HG12 H 1 1.389 0.04 . 1 . . . . . . . . 6375 1 516 . 1 1 43 43 ILE CD1 C 13 10.990 0.3 . 1 . . . . . . . . 6375 1 517 . 1 1 43 43 ILE HD11 H 1 0.748 0.04 . 1 . . . . . . . . 6375 1 518 . 1 1 43 43 ILE HD12 H 1 0.748 0.04 . 1 . . . . . . . . 6375 1 519 . 1 1 43 43 ILE HD13 H 1 0.748 0.04 . 1 . . . . . . . . 6375 1 520 . 1 1 43 43 ILE CG2 C 13 18.074 0.3 . 1 . . . . . . . . 6375 1 521 . 1 1 43 43 ILE HG21 H 1 0.913 0.04 . 1 . . . . . . . . 6375 1 522 . 1 1 43 43 ILE HG22 H 1 0.913 0.04 . 1 . . . . . . . . 6375 1 523 . 1 1 43 43 ILE HG23 H 1 0.913 0.04 . 1 . . . . . . . . 6375 1 524 . 1 1 43 43 ILE C C 13 176.378 0.3 . 1 . . . . . . . . 6375 1 525 . 1 1 44 44 LEU N N 15 130.812 0.3 . 1 . . . . . . . . 6375 1 526 . 1 1 44 44 LEU H H 1 9.192 0.04 . 1 . . . . . . . . 6375 1 527 . 1 1 44 44 LEU CA C 13 56.514 0.3 . 1 . . . . . . . . 6375 1 528 . 1 1 44 44 LEU HA H 1 4.373 0.04 . 1 . . . . . . . . 6375 1 529 . 1 1 44 44 LEU CB C 13 42.685 0.3 . 1 . . . . . . . . 6375 1 530 . 1 1 44 44 LEU HB3 H 1 1.586 0.04 . 1 . . . . . . . . 6375 1 531 . 1 1 44 44 LEU HB2 H 1 1.586 0.04 . 1 . . . . . . . . 6375 1 532 . 1 1 44 44 LEU CG C 13 26.747 0.3 . 1 . . . . . . . . 6375 1 533 . 1 1 44 44 LEU HG H 1 1.725 0.04 . 1 . . . . . . . . 6375 1 534 . 1 1 44 44 LEU CD1 C 13 26.512 0.3 . 1 . . . . . . . . 6375 1 535 . 1 1 44 44 LEU HD11 H 1 0.914 0.04 . 2 . . . . . . . . 6375 1 536 . 1 1 44 44 LEU HD12 H 1 0.914 0.04 . 2 . . . . . . . . 6375 1 537 . 1 1 44 44 LEU HD13 H 1 0.914 0.04 . 2 . . . . . . . . 6375 1 538 . 1 1 44 44 LEU CD2 C 13 22.293 0.3 . 1 . . . . . . . . 6375 1 539 . 1 1 44 44 LEU HD21 H 1 0.819 0.04 . 2 . . . . . . . . 6375 1 540 . 1 1 44 44 LEU HD22 H 1 0.819 0.04 . 2 . . . . . . . . 6375 1 541 . 1 1 44 44 LEU HD23 H 1 0.819 0.04 . 2 . . . . . . . . 6375 1 542 . 1 1 44 44 LEU C C 13 177.926 0.3 . 1 . . . . . . . . 6375 1 543 . 1 1 45 45 SER N N 15 110.824 0.3 . 1 . . . . . . . . 6375 1 544 . 1 1 45 45 SER H H 1 7.762 0.04 . 1 . . . . . . . . 6375 1 545 . 1 1 45 45 SER CA C 13 57.920 0.3 . 1 . . . . . . . . 6375 1 546 . 1 1 45 45 SER HA H 1 4.568 0.04 . 1 . . . . . . . . 6375 1 547 . 1 1 45 45 SER CB C 13 64.466 0.3 . 1 . . . . . . . . 6375 1 548 . 1 1 45 45 SER HB3 H 1 3.859 0.04 . 2 . . . . . . . . 6375 1 549 . 1 1 45 45 SER HB2 H 1 3.797 0.04 . 2 . . . . . . . . 6375 1 550 . 1 1 45 45 SER C C 13 172.186 0.3 . 1 . . . . . . . . 6375 1 551 . 1 1 46 46 ALA N N 15 127.029 0.3 . 1 . . . . . . . . 6375 1 552 . 1 1 46 46 ALA H H 1 8.424 0.04 . 1 . . . . . . . . 6375 1 553 . 1 1 46 46 ALA CA C 13 52.203 0.3 . 1 . . . . . . . . 6375 1 554 . 1 1 46 46 ALA HA H 1 5.156 0.04 . 1 . . . . . . . . 6375 1 555 . 1 1 46 46 ALA CB C 13 22.527 0.3 . 1 . . . . . . . . 6375 1 556 . 1 1 46 46 ALA HB1 H 1 1.496 0.04 . 1 . . . . . . . . 6375 1 557 . 1 1 46 46 ALA HB2 H 1 1.496 0.04 . 1 . . . . . . . . 6375 1 558 . 1 1 46 46 ALA HB3 H 1 1.496 0.04 . 1 . . . . . . . . 6375 1 559 . 1 1 47 47 LYS N N 15 122.949 0.3 . 1 . . . . . . . . 6375 1 560 . 1 1 47 47 LYS H H 1 8.522 0.04 . 1 . . . . . . . . 6375 1 561 . 1 1 47 47 LYS CA C 13 56.513 0.3 . 1 . . . . . . . . 6375 1 562 . 1 1 47 47 LYS HA H 1 4.304 0.04 . 1 . . . . . . . . 6375 1 563 . 1 1 47 47 LYS CB C 13 36.356 0.3 . 1 . . . . . . . . 6375 1 564 . 1 1 47 47 LYS HB3 H 1 1.884 0.04 . 2 . . . . . . . . 6375 1 565 . 1 1 47 47 LYS HB2 H 1 1.828 0.04 . 2 . . . . . . . . 6375 1 566 . 1 1 48 48 PRO CA C 13 63.006 0.3 . 1 . . . . . . . . 6375 1 567 . 1 1 48 48 PRO HA H 1 4.895 0.04 . 1 . . . . . . . . 6375 1 568 . 1 1 48 48 PRO CB C 13 34.481 0.3 . 1 . . . . . . . . 6375 1 569 . 1 1 48 48 PRO HB3 H 1 2.552 0.04 . 2 . . . . . . . . 6375 1 570 . 1 1 48 48 PRO HB2 H 1 2.028 0.04 . 2 . . . . . . . . 6375 1 571 . 1 1 48 48 PRO CG C 13 25.809 0.3 . 1 . . . . . . . . 6375 1 572 . 1 1 48 48 PRO HG3 H 1 2.017 0.04 . 2 . . . . . . . . 6375 1 573 . 1 1 48 48 PRO HG2 H 1 1.778 0.04 . 2 . . . . . . . . 6375 1 574 . 1 1 48 48 PRO CD C 13 50.654 0.3 . 1 . . . . . . . . 6375 1 575 . 1 1 48 48 PRO HD3 H 1 3.946 0.04 . 2 . . . . . . . . 6375 1 576 . 1 1 48 48 PRO HD2 H 1 3.716 0.04 . 2 . . . . . . . . 6375 1 577 . 1 1 48 48 PRO C C 13 175.498 0.3 . 1 . . . . . . . . 6375 1 578 . 1 1 49 49 ALA N N 15 122.978 0.3 . 1 . . . . . . . . 6375 1 579 . 1 1 49 49 ALA H H 1 8.561 0.04 . 1 . . . . . . . . 6375 1 580 . 1 1 49 49 ALA CA C 13 52.529 0.3 . 1 . . . . . . . . 6375 1 581 . 1 1 49 49 ALA HA H 1 4.116 0.04 . 1 . . . . . . . . 6375 1 582 . 1 1 49 49 ALA CB C 13 20.184 0.3 . 1 . . . . . . . . 6375 1 583 . 1 1 49 49 ALA HB1 H 1 1.474 0.04 . 1 . . . . . . . . 6375 1 584 . 1 1 49 49 ALA HB2 H 1 1.474 0.04 . 1 . . . . . . . . 6375 1 585 . 1 1 49 49 ALA HB3 H 1 1.474 0.04 . 1 . . . . . . . . 6375 1 586 . 1 1 49 49 ALA C C 13 177.497 0.3 . 1 . . . . . . . . 6375 1 587 . 1 1 50 50 ASN N N 15 117.870 0.3 . 1 . . . . . . . . 6375 1 588 . 1 1 50 50 ASN H H 1 10.033 0.04 . 1 . . . . . . . . 6375 1 589 . 1 1 50 50 ASN CA C 13 54.479 0.3 . 1 . . . . . . . . 6375 1 590 . 1 1 50 50 ASN HA H 1 4.411 0.04 . 1 . . . . . . . . 6375 1 591 . 1 1 50 50 ASN CB C 13 36.538 0.3 . 1 . . . . . . . . 6375 1 592 . 1 1 50 50 ASN HB3 H 1 2.932 0.04 . 1 . . . . . . . . 6375 1 593 . 1 1 50 50 ASN HB2 H 1 2.932 0.04 . 1 . . . . . . . . 6375 1 594 . 1 1 50 50 ASN ND2 N 15 114.265 0.3 . 1 . . . . . . . . 6375 1 595 . 1 1 50 50 ASN HD21 H 1 7.587 0.04 . 2 . . . . . . . . 6375 1 596 . 1 1 50 50 ASN HD22 H 1 6.962 0.04 . 2 . . . . . . . . 6375 1 597 . 1 1 51 51 MET N N 15 117.835 0.3 . 1 . . . . . . . . 6375 1 598 . 1 1 51 51 MET H H 1 8.387 0.04 . 1 . . . . . . . . 6375 1 599 . 1 1 51 51 MET CA C 13 56.982 0.3 . 1 . . . . . . . . 6375 1 600 . 1 1 51 51 MET HA H 1 4.420 0.04 . 1 . . . . . . . . 6375 1 601 . 1 1 51 51 MET CB C 13 34.481 0.3 . 1 . . . . . . . . 6375 1 602 . 1 1 51 51 MET HB3 H 1 1.338 0.04 . 2 . . . . . . . . 6375 1 603 . 1 1 51 51 MET HB2 H 1 0.907 0.04 . 2 . . . . . . . . 6375 1 604 . 1 1 51 51 MET CG C 13 31.669 0.3 . 1 . . . . . . . . 6375 1 605 . 1 1 51 51 MET HG3 H 1 1.475 0.04 . 2 . . . . . . . . 6375 1 606 . 1 1 51 51 MET HG2 H 1 1.104 0.04 . 2 . . . . . . . . 6375 1 607 . 1 1 51 51 MET CE C 13 16.668 0.3 . 1 . . . . . . . . 6375 1 608 . 1 1 51 51 MET HE1 H 1 1.787 0.04 . 1 . . . . . . . . 6375 1 609 . 1 1 51 51 MET HE2 H 1 1.787 0.04 . 1 . . . . . . . . 6375 1 610 . 1 1 51 51 MET HE3 H 1 1.787 0.04 . 1 . . . . . . . . 6375 1 611 . 1 1 51 51 MET C C 13 175.773 0.3 . 1 . . . . . . . . 6375 1 612 . 1 1 52 52 PHE N N 15 117.081 0.3 . 1 . . . . . . . . 6375 1 613 . 1 1 52 52 PHE H H 1 9.010 0.04 . 1 . . . . . . . . 6375 1 614 . 1 1 52 52 PHE CA C 13 58.389 0.3 . 1 . . . . . . . . 6375 1 615 . 1 1 52 52 PHE HA H 1 4.399 0.04 . 1 . . . . . . . . 6375 1 616 . 1 1 52 52 PHE CB C 13 41.747 0.3 . 1 . . . . . . . . 6375 1 617 . 1 1 52 52 PHE HB3 H 1 2.748 0.04 . 2 . . . . . . . . 6375 1 618 . 1 1 52 52 PHE HB2 H 1 2.297 0.04 . 2 . . . . . . . . 6375 1 619 . 1 1 52 52 PHE HD1 H 1 6.168 0.04 . 1 . . . . . . . . 6375 1 620 . 1 1 52 52 PHE HE1 H 1 6.586 0.04 . 1 . . . . . . . . 6375 1 621 . 1 1 52 52 PHE HZ H 1 6.852 0.04 . 1 . . . . . . . . 6375 1 622 . 1 1 52 52 PHE HE2 H 1 6.586 0.04 . 1 . . . . . . . . 6375 1 623 . 1 1 52 52 PHE HD2 H 1 6.168 0.04 . 1 . . . . . . . . 6375 1 624 . 1 1 52 52 PHE C C 13 176.172 0.3 . 1 . . . . . . . . 6375 1 625 . 1 1 53 53 GLU N N 15 120.311 0.3 . 1 . . . . . . . . 6375 1 626 . 1 1 53 53 GLU H H 1 10.046 0.04 . 1 . . . . . . . . 6375 1 627 . 1 1 53 53 GLU CA C 13 63.513 0.3 . 1 . . . . . . . . 6375 1 628 . 1 1 53 53 GLU HA H 1 3.507 0.04 . 1 . . . . . . . . 6375 1 629 . 1 1 53 53 GLU CB C 13 28.856 0.3 . 1 . . . . . . . . 6375 1 630 . 1 1 53 53 GLU HB3 H 1 2.178 0.04 . 2 . . . . . . . . 6375 1 631 . 1 1 53 53 GLU HB2 H 1 1.836 0.04 . 2 . . . . . . . . 6375 1 632 . 1 1 53 53 GLU CG C 13 37.947 0.3 . 1 . . . . . . . . 6375 1 633 . 1 1 53 53 GLU HG3 H 1 2.770 0.04 . 2 . . . . . . . . 6375 1 634 . 1 1 53 53 GLU HG2 H 1 2.048 0.04 . 2 . . . . . . . . 6375 1 635 . 1 1 54 54 ARG N N 15 118.175 0.3 . 1 . . . . . . . . 6375 1 636 . 1 1 54 54 ARG H H 1 8.374 0.04 . 1 . . . . . . . . 6375 1 637 . 1 1 54 54 ARG CA C 13 59.795 0.3 . 1 . . . . . . . . 6375 1 638 . 1 1 54 54 ARG HA H 1 3.900 0.04 . 1 . . . . . . . . 6375 1 639 . 1 1 54 54 ARG CB C 13 29.793 0.3 . 1 . . . . . . . . 6375 1 640 . 1 1 54 54 ARG HB3 H 1 1.852 0.04 . 2 . . . . . . . . 6375 1 641 . 1 1 54 54 ARG HB2 H 1 1.826 0.04 . 2 . . . . . . . . 6375 1 642 . 1 1 54 54 ARG CG C 13 27.215 0.3 . 1 . . . . . . . . 6375 1 643 . 1 1 54 54 ARG HG3 H 1 1.654 0.04 . 2 . . . . . . . . 6375 1 644 . 1 1 54 54 ARG HG2 H 1 1.541 0.04 . 2 . . . . . . . . 6375 1 645 . 1 1 54 54 ARG CD C 13 43.163 0.3 . 1 . . . . . . . . 6375 1 646 . 1 1 54 54 ARG HD3 H 1 3.204 0.04 . 1 . . . . . . . . 6375 1 647 . 1 1 54 54 ARG HD2 H 1 3.204 0.04 . 1 . . . . . . . . 6375 1 648 . 1 1 55 55 GLU N N 15 118.686 0.3 . 1 . . . . . . . . 6375 1 649 . 1 1 55 55 GLU H H 1 8.336 0.04 . 1 . . . . . . . . 6375 1 650 . 1 1 55 55 GLU CA C 13 59.326 0.3 . 1 . . . . . . . . 6375 1 651 . 1 1 55 55 GLU HA H 1 4.314 0.04 . 1 . . . . . . . . 6375 1 652 . 1 1 55 55 GLU CB C 13 28.387 0.3 . 1 . . . . . . . . 6375 1 653 . 1 1 55 55 GLU HB3 H 1 2.485 0.04 . 2 . . . . . . . . 6375 1 654 . 1 1 55 55 GLU HB2 H 1 2.138 0.04 . 2 . . . . . . . . 6375 1 655 . 1 1 55 55 GLU CG C 13 36.825 0.3 . 1 . . . . . . . . 6375 1 656 . 1 1 55 55 GLU HG3 H 1 2.639 0.04 . 2 . . . . . . . . 6375 1 657 . 1 1 55 55 GLU HG2 H 1 2.384 0.04 . 2 . . . . . . . . 6375 1 658 . 1 1 56 56 VAL N N 15 120.882 0.3 . 1 . . . . . . . . 6375 1 659 . 1 1 56 56 VAL H H 1 8.267 0.04 . 1 . . . . . . . . 6375 1 660 . 1 1 56 56 VAL CA C 13 68.467 0.3 . 1 . . . . . . . . 6375 1 661 . 1 1 56 56 VAL HA H 1 3.453 0.04 . 1 . . . . . . . . 6375 1 662 . 1 1 56 56 VAL CB C 13 31.669 0.3 . 1 . . . . . . . . 6375 1 663 . 1 1 56 56 VAL HB H 1 2.277 0.04 . 1 . . . . . . . . 6375 1 664 . 1 1 56 56 VAL CG2 C 13 24.403 0.3 . 1 . . . . . . . . 6375 1 665 . 1 1 56 56 VAL HG21 H 1 1.263 0.04 . 2 . . . . . . . . 6375 1 666 . 1 1 56 56 VAL HG22 H 1 1.263 0.04 . 2 . . . . . . . . 6375 1 667 . 1 1 56 56 VAL HG23 H 1 1.263 0.04 . 2 . . . . . . . . 6375 1 668 . 1 1 56 56 VAL CG1 C 13 22.293 0.3 . 1 . . . . . . . . 6375 1 669 . 1 1 56 56 VAL HG11 H 1 0.788 0.04 . 2 . . . . . . . . 6375 1 670 . 1 1 56 56 VAL HG12 H 1 0.788 0.04 . 2 . . . . . . . . 6375 1 671 . 1 1 56 56 VAL HG13 H 1 0.788 0.04 . 2 . . . . . . . . 6375 1 672 . 1 1 56 56 VAL C C 13 176.615 0.3 . 1 . . . . . . . . 6375 1 673 . 1 1 57 57 LYS N N 15 118.756 0.3 . 1 . . . . . . . . 6375 1 674 . 1 1 57 57 LYS H H 1 8.216 0.04 . 1 . . . . . . . . 6375 1 675 . 1 1 57 57 LYS CA C 13 61.201 0.3 . 1 . . . . . . . . 6375 1 676 . 1 1 57 57 LYS HA H 1 3.614 0.04 . 1 . . . . . . . . 6375 1 677 . 1 1 57 57 LYS CB C 13 32.138 0.3 . 1 . . . . . . . . 6375 1 678 . 1 1 57 57 LYS HB3 H 1 1.800 0.04 . 1 . . . . . . . . 6375 1 679 . 1 1 57 57 LYS HB2 H 1 1.800 0.04 . 1 . . . . . . . . 6375 1 680 . 1 1 57 57 LYS CG C 13 26.747 0.3 . 1 . . . . . . . . 6375 1 681 . 1 1 57 57 LYS HG3 H 1 1.617 0.04 . 2 . . . . . . . . 6375 1 682 . 1 1 57 57 LYS HG2 H 1 1.187 0.04 . 2 . . . . . . . . 6375 1 683 . 1 1 57 57 LYS CD C 13 29.794 0.3 . 1 . . . . . . . . 6375 1 684 . 1 1 57 57 LYS HD3 H 1 1.619 0.04 . 1 . . . . . . . . 6375 1 685 . 1 1 57 57 LYS HD2 H 1 1.619 0.04 . 1 . . . . . . . . 6375 1 686 . 1 1 57 57 LYS CE C 13 41.982 0.3 . 1 . . . . . . . . 6375 1 687 . 1 1 57 57 LYS HE3 H 1 2.779 0.04 . 1 . . . . . . . . 6375 1 688 . 1 1 57 57 LYS HE2 H 1 2.779 0.04 . 1 . . . . . . . . 6375 1 689 . 1 1 57 57 LYS C C 13 179.278 0.3 . 1 . . . . . . . . 6375 1 690 . 1 1 58 58 ASN N N 15 116.370 0.3 . 1 . . . . . . . . 6375 1 691 . 1 1 58 58 ASN H H 1 8.443 0.04 . 1 . . . . . . . . 6375 1 692 . 1 1 58 58 ASN CA C 13 55.576 0.3 . 1 . . . . . . . . 6375 1 693 . 1 1 58 58 ASN HA H 1 4.342 0.04 . 1 . . . . . . . . 6375 1 694 . 1 1 58 58 ASN CB C 13 37.997 0.3 . 1 . . . . . . . . 6375 1 695 . 1 1 58 58 ASN HB3 H 1 2.867 0.04 . 2 . . . . . . . . 6375 1 696 . 1 1 58 58 ASN HB2 H 1 2.822 0.04 . 2 . . . . . . . . 6375 1 697 . 1 1 58 58 ASN ND2 N 15 111.204 0.3 . 1 . . . . . . . . 6375 1 698 . 1 1 58 58 ASN HD21 H 1 7.607 0.04 . 2 . . . . . . . . 6375 1 699 . 1 1 58 58 ASN HD22 H 1 6.833 0.04 . 2 . . . . . . . . 6375 1 700 . 1 1 58 58 ASN C C 13 177.989 0.3 . 1 . . . . . . . . 6375 1 701 . 1 1 59 59 ALA N N 15 121.403 0.3 . 1 . . . . . . . . 6375 1 702 . 1 1 59 59 ALA H H 1 7.625 0.04 . 1 . . . . . . . . 6375 1 703 . 1 1 59 59 ALA CA C 13 54.873 0.3 . 1 . . . . . . . . 6375 1 704 . 1 1 59 59 ALA HA H 1 4.115 0.04 . 1 . . . . . . . . 6375 1 705 . 1 1 59 59 ALA CB C 13 18.074 0.3 . 1 . . . . . . . . 6375 1 706 . 1 1 59 59 ALA HB1 H 1 1.422 0.04 . 1 . . . . . . . . 6375 1 707 . 1 1 59 59 ALA HB2 H 1 1.422 0.04 . 1 . . . . . . . . 6375 1 708 . 1 1 59 59 ALA HB3 H 1 1.422 0.04 . 1 . . . . . . . . 6375 1 709 . 1 1 59 59 ALA C C 13 179.710 0.3 . 1 . . . . . . . . 6375 1 710 . 1 1 60 60 MET N N 15 114.673 0.3 . 1 . . . . . . . . 6375 1 711 . 1 1 60 60 MET H H 1 7.661 0.04 . 1 . . . . . . . . 6375 1 712 . 1 1 60 60 MET CA C 13 58.623 0.3 . 1 . . . . . . . . 6375 1 713 . 1 1 60 60 MET HA H 1 1.981 0.04 . 1 . . . . . . . . 6375 1 714 . 1 1 60 60 MET CB C 13 33.309 0.3 . 1 . . . . . . . . 6375 1 715 . 1 1 60 60 MET HB3 H 1 1.285 0.04 . 2 . . . . . . . . 6375 1 716 . 1 1 60 60 MET HB2 H 1 1.158 0.04 . 2 . . . . . . . . 6375 1 717 . 1 1 60 60 MET CG C 13 31.200 0.3 . 1 . . . . . . . . 6375 1 718 . 1 1 60 60 MET HG3 H 1 -0.302 0.04 . 2 . . . . . . . . 6375 1 719 . 1 1 60 60 MET HG2 H 1 1.905 0.04 . 2 . . . . . . . . 6375 1 720 . 1 1 60 60 MET CE C 13 17.606 0.3 . 1 . . . . . . . . 6375 1 721 . 1 1 60 60 MET HE1 H 1 0.961 0.04 . 1 . . . . . . . . 6375 1 722 . 1 1 60 60 MET HE2 H 1 0.961 0.04 . 1 . . . . . . . . 6375 1 723 . 1 1 60 60 MET HE3 H 1 0.961 0.04 . 1 . . . . . . . . 6375 1 724 . 1 1 60 60 MET C C 13 177.957 0.3 . 1 . . . . . . . . 6375 1 725 . 1 1 61 61 ARG N N 15 115.896 0.3 . 1 . . . . . . . . 6375 1 726 . 1 1 61 61 ARG H H 1 7.124 0.04 . 1 . . . . . . . . 6375 1 727 . 1 1 61 61 ARG CA C 13 58.623 0.3 . 1 . . . . . . . . 6375 1 728 . 1 1 61 61 ARG HA H 1 4.185 0.04 . 1 . . . . . . . . 6375 1 729 . 1 1 61 61 ARG CB C 13 30.497 0.3 . 1 . . . . . . . . 6375 1 730 . 1 1 61 61 ARG HB3 H 1 1.923 0.04 . 1 . . . . . . . . 6375 1 731 . 1 1 61 61 ARG HB2 H 1 1.923 0.04 . 1 . . . . . . . . 6375 1 732 . 1 1 61 61 ARG CG C 13 27.684 0.3 . 1 . . . . . . . . 6375 1 733 . 1 1 61 61 ARG HG3 H 1 1.776 0.04 . 2 . . . . . . . . 6375 1 734 . 1 1 61 61 ARG HG2 H 1 1.883 0.04 . 2 . . . . . . . . 6375 1 735 . 1 1 61 61 ARG CD C 13 43.502 0.3 . 1 . . . . . . . . 6375 1 736 . 1 1 61 61 ARG HD3 H 1 3.261 0.04 . 1 . . . . . . . . 6375 1 737 . 1 1 61 61 ARG HD2 H 1 3.261 0.04 . 1 . . . . . . . . 6375 1 738 . 1 1 61 61 ARG C C 13 177.596 0.3 . 1 . . . . . . . . 6375 1 739 . 1 1 62 62 ARG N N 15 114.931 0.3 . 1 . . . . . . . . 6375 1 740 . 1 1 62 62 ARG H H 1 7.605 0.04 . 1 . . . . . . . . 6375 1 741 . 1 1 62 62 ARG CA C 13 55.576 0.3 . 1 . . . . . . . . 6375 1 742 . 1 1 62 62 ARG HA H 1 4.533 0.04 . 1 . . . . . . . . 6375 1 743 . 1 1 62 62 ARG CB C 13 30.965 0.3 . 1 . . . . . . . . 6375 1 744 . 1 1 62 62 ARG HB3 H 1 2.210 0.04 . 2 . . . . . . . . 6375 1 745 . 1 1 62 62 ARG HB2 H 1 2.033 0.04 . 2 . . . . . . . . 6375 1 746 . 1 1 62 62 ARG CG C 13 27.684 0.3 . 1 . . . . . . . . 6375 1 747 . 1 1 62 62 ARG HG3 H 1 1.781 0.04 . 2 . . . . . . . . 6375 1 748 . 1 1 62 62 ARG HG2 H 1 1.673 0.04 . 2 . . . . . . . . 6375 1 749 . 1 1 62 62 ARG CD C 13 43.622 0.3 . 1 . . . . . . . . 6375 1 750 . 1 1 62 62 ARG HD3 H 1 3.235 0.04 . 1 . . . . . . . . 6375 1 751 . 1 1 62 62 ARG HD2 H 1 3.235 0.04 . 1 . . . . . . . . 6375 1 752 . 1 1 62 62 ARG C C 13 177.182 0.3 . 1 . . . . . . . . 6375 1 753 . 1 1 63 63 TRP N N 15 122.223 0.3 . 1 . . . . . . . . 6375 1 754 . 1 1 63 63 TRP H H 1 7.717 0.04 . 1 . . . . . . . . 6375 1 755 . 1 1 63 63 TRP CA C 13 57.451 0.3 . 1 . . . . . . . . 6375 1 756 . 1 1 63 63 TRP HA H 1 5.075 0.04 . 1 . . . . . . . . 6375 1 757 . 1 1 63 63 TRP CB C 13 30.497 0.3 . 1 . . . . . . . . 6375 1 758 . 1 1 63 63 TRP HB3 H 1 3.616 0.04 . 2 . . . . . . . . 6375 1 759 . 1 1 63 63 TRP HB2 H 1 3.099 0.04 . 2 . . . . . . . . 6375 1 760 . 1 1 63 63 TRP HD1 H 1 7.233 0.04 . 1 . . . . . . . . 6375 1 761 . 1 1 63 63 TRP NE1 N 15 128.451 0.3 . 1 . . . . . . . . 6375 1 762 . 1 1 63 63 TRP HE1 H 1 10.599 0.04 . 3 . . . . . . . . 6375 1 763 . 1 1 63 63 TRP HZ2 H 1 7.483 0.04 . 3 . . . . . . . . 6375 1 764 . 1 1 63 63 TRP HH2 H 1 7.087 0.04 . 1 . . . . . . . . 6375 1 765 . 1 1 63 63 TRP HZ3 H 1 6.844 0.04 . 3 . . . . . . . . 6375 1 766 . 1 1 63 63 TRP HE3 H 1 7.377 0.04 . 3 . . . . . . . . 6375 1 767 . 1 1 63 63 TRP C C 13 176.688 0.3 . 1 . . . . . . . . 6375 1 768 . 1 1 64 64 ARG N N 15 119.735 0.3 . 1 . . . . . . . . 6375 1 769 . 1 1 64 64 ARG H H 1 9.158 0.04 . 1 . . . . . . . . 6375 1 770 . 1 1 64 64 ARG CA C 13 54.404 0.3 . 1 . . . . . . . . 6375 1 771 . 1 1 64 64 ARG HA H 1 5.244 0.04 . 1 . . . . . . . . 6375 1 772 . 1 1 64 64 ARG CB C 13 34.013 0.3 . 1 . . . . . . . . 6375 1 773 . 1 1 64 64 ARG HB3 H 1 2.002 0.04 . 2 . . . . . . . . 6375 1 774 . 1 1 64 64 ARG HB2 H 1 1.844 0.04 . 2 . . . . . . . . 6375 1 775 . 1 1 64 64 ARG CG C 13 26.981 0.3 . 1 . . . . . . . . 6375 1 776 . 1 1 64 64 ARG HG3 H 1 1.837 0.04 . 1 . . . . . . . . 6375 1 777 . 1 1 64 64 ARG HG2 H 1 1.837 0.04 . 1 . . . . . . . . 6375 1 778 . 1 1 64 64 ARG CD C 13 42.919 0.3 . 1 . . . . . . . . 6375 1 779 . 1 1 64 64 ARG HD3 H 1 3.362 0.04 . 2 . . . . . . . . 6375 1 780 . 1 1 64 64 ARG HD2 H 1 3.400 0.04 . 2 . . . . . . . . 6375 1 781 . 1 1 64 64 ARG C C 13 174.574 0.3 . 1 . . . . . . . . 6375 1 782 . 1 1 65 65 TYR N N 15 126.855 0.3 . 1 . . . . . . . . 6375 1 783 . 1 1 65 65 TYR H H 1 9.753 0.04 . 1 . . . . . . . . 6375 1 784 . 1 1 65 65 TYR CA C 13 56.547 0.3 . 1 . . . . . . . . 6375 1 785 . 1 1 65 65 TYR HA H 1 4.775 0.04 . 1 . . . . . . . . 6375 1 786 . 1 1 65 65 TYR CB C 13 41.982 0.3 . 1 . . . . . . . . 6375 1 787 . 1 1 65 65 TYR HB3 H 1 3.409 0.04 . 2 . . . . . . . . 6375 1 788 . 1 1 65 65 TYR HB2 H 1 2.568 0.04 . 2 . . . . . . . . 6375 1 789 . 1 1 65 65 TYR HD1 H 1 6.903 0.04 . 1 . . . . . . . . 6375 1 790 . 1 1 65 65 TYR HE1 H 1 6.697 0.04 . 1 . . . . . . . . 6375 1 791 . 1 1 65 65 TYR HE2 H 1 6.697 0.04 . 1 . . . . . . . . 6375 1 792 . 1 1 65 65 TYR HD2 H 1 6.903 0.04 . 1 . . . . . . . . 6375 1 793 . 1 1 65 65 TYR C C 13 174.757 0.3 . 1 . . . . . . . . 6375 1 794 . 1 1 66 66 GLU N N 15 121.770 0.3 . 1 . . . . . . . . 6375 1 795 . 1 1 66 66 GLU H H 1 9.015 0.04 . 1 . . . . . . . . 6375 1 796 . 1 1 66 66 GLU CA C 13 55.536 0.3 . 1 . . . . . . . . 6375 1 797 . 1 1 66 66 GLU HA H 1 4.345 0.04 . 1 . . . . . . . . 6375 1 798 . 1 1 66 66 GLU CB C 13 30.965 0.3 . 1 . . . . . . . . 6375 1 799 . 1 1 66 66 GLU HB3 H 1 2.026 0.04 . 2 . . . . . . . . 6375 1 800 . 1 1 66 66 GLU HB2 H 1 2.108 0.04 . 2 . . . . . . . . 6375 1 801 . 1 1 66 66 GLU CG C 13 36.122 0.3 . 1 . . . . . . . . 6375 1 802 . 1 1 66 66 GLU HG3 H 1 2.465 0.04 . 2 . . . . . . . . 6375 1 803 . 1 1 66 66 GLU HG2 H 1 2.410 0.04 . 2 . . . . . . . . 6375 1 804 . 1 1 67 67 PRO CA C 13 63.076 0.3 . 1 . . . . . . . . 6375 1 805 . 1 1 67 67 PRO HA H 1 4.325 0.04 . 1 . . . . . . . . 6375 1 806 . 1 1 67 67 PRO CB C 13 32.606 0.3 . 1 . . . . . . . . 6375 1 807 . 1 1 67 67 PRO HB3 H 1 2.271 0.04 . 2 . . . . . . . . 6375 1 808 . 1 1 67 67 PRO HB2 H 1 2.062 0.04 . 2 . . . . . . . . 6375 1 809 . 1 1 67 67 PRO CG C 13 27.684 0.3 . 1 . . . . . . . . 6375 1 810 . 1 1 67 67 PRO HG3 H 1 2.108 0.04 . 2 . . . . . . . . 6375 1 811 . 1 1 67 67 PRO HG2 H 1 2.020 0.04 . 2 . . . . . . . . 6375 1 812 . 1 1 67 67 PRO CD C 13 51.591 0.3 . 1 . . . . . . . . 6375 1 813 . 1 1 67 67 PRO HD3 H 1 3.786 0.04 . 2 . . . . . . . . 6375 1 814 . 1 1 67 67 PRO HD2 H 1 4.024 0.04 . 2 . . . . . . . . 6375 1 815 . 1 1 67 67 PRO C C 13 176.540 0.3 . 1 . . . . . . . . 6375 1 816 . 1 1 68 68 GLY N N 15 108.377 0.3 . 1 . . . . . . . . 6375 1 817 . 1 1 68 68 GLY H H 1 9.076 0.04 . 1 . . . . . . . . 6375 1 818 . 1 1 68 68 GLY CA C 13 45.498 0.3 . 1 . . . . . . . . 6375 1 819 . 1 1 68 68 GLY HA3 H 1 4.188 0.04 . 2 . . . . . . . . 6375 1 820 . 1 1 68 68 GLY HA2 H 1 3.878 0.04 . 2 . . . . . . . . 6375 1 821 . 1 1 68 68 GLY C C 13 174.177 0.3 . 1 . . . . . . . . 6375 1 822 . 1 1 69 69 LYS N N 15 121.063 0.3 . 1 . . . . . . . . 6375 1 823 . 1 1 69 69 LYS H H 1 8.414 0.04 . 1 . . . . . . . . 6375 1 824 . 1 1 69 69 LYS CA C 13 54.013 0.3 . 1 . . . . . . . . 6375 1 825 . 1 1 69 69 LYS HA H 1 4.761 0.04 . 1 . . . . . . . . 6375 1 826 . 1 1 69 69 LYS CB C 13 34.247 0.3 . 1 . . . . . . . . 6375 1 827 . 1 1 69 69 LYS HB3 H 1 1.685 0.04 . 2 . . . . . . . . 6375 1 828 . 1 1 69 69 LYS HB2 H 1 1.746 0.04 . 2 . . . . . . . . 6375 1 829 . 1 1 69 69 LYS CG C 13 25.106 0.3 . 1 . . . . . . . . 6375 1 830 . 1 1 69 69 LYS HG3 H 1 1.263 0.04 . 1 . . . . . . . . 6375 1 831 . 1 1 69 69 LYS HG2 H 1 1.263 0.04 . 1 . . . . . . . . 6375 1 832 . 1 1 69 69 LYS CD C 13 29.794 0.3 . 1 . . . . . . . . 6375 1 833 . 1 1 69 69 LYS HD3 H 1 1.704 0.04 . 2 . . . . . . . . 6375 1 834 . 1 1 69 69 LYS HD2 H 1 1.557 0.04 . 2 . . . . . . . . 6375 1 835 . 1 1 69 69 LYS CE C 13 42.685 0.3 . 1 . . . . . . . . 6375 1 836 . 1 1 69 69 LYS HE3 H 1 2.967 0.04 . 1 . . . . . . . . 6375 1 837 . 1 1 69 69 LYS HE2 H 1 2.967 0.04 . 1 . . . . . . . . 6375 1 838 . 1 1 70 70 PRO CA C 13 62.762 0.3 . 1 . . . . . . . . 6375 1 839 . 1 1 70 70 PRO HA H 1 4.216 0.04 . 1 . . . . . . . . 6375 1 840 . 1 1 70 70 PRO CB C 13 34.013 0.3 . 1 . . . . . . . . 6375 1 841 . 1 1 70 70 PRO HB3 H 1 2.132 0.04 . 2 . . . . . . . . 6375 1 842 . 1 1 70 70 PRO HB2 H 1 1.644 0.04 . 2 . . . . . . . . 6375 1 843 . 1 1 70 70 PRO CG C 13 26.960 0.3 . 1 . . . . . . . . 6375 1 844 . 1 1 70 70 PRO HG3 H 1 1.949 0.04 . 1 . . . . . . . . 6375 1 845 . 1 1 70 70 PRO HG2 H 1 1.949 0.04 . 1 . . . . . . . . 6375 1 846 . 1 1 70 70 PRO CD C 13 50.213 0.3 . 1 . . . . . . . . 6375 1 847 . 1 1 70 70 PRO HD3 H 1 3.194 0.04 . 2 . . . . . . . . 6375 1 848 . 1 1 70 70 PRO HD2 H 1 3.677 0.04 . 2 . . . . . . . . 6375 1 849 . 1 1 70 70 PRO C C 13 176.871 0.3 . 1 . . . . . . . . 6375 1 850 . 1 1 71 71 GLY N N 15 104.232 0.3 . 1 . . . . . . . . 6375 1 851 . 1 1 71 71 GLY H H 1 8.322 0.04 . 1 . . . . . . . . 6375 1 852 . 1 1 71 71 GLY CA C 13 46.201 0.3 . 1 . . . . . . . . 6375 1 853 . 1 1 71 71 GLY HA3 H 1 4.327 0.04 . 2 . . . . . . . . 6375 1 854 . 1 1 71 71 GLY HA2 H 1 3.611 0.04 . 2 . . . . . . . . 6375 1 855 . 1 1 71 71 GLY C C 13 171.393 0.3 . 1 . . . . . . . . 6375 1 856 . 1 1 72 72 SER N N 15 116.135 0.3 . 1 . . . . . . . . 6375 1 857 . 1 1 72 72 SER H H 1 8.587 0.04 . 1 . . . . . . . . 6375 1 858 . 1 1 72 72 SER CA C 13 56.279 0.3 . 1 . . . . . . . . 6375 1 859 . 1 1 72 72 SER HA H 1 5.193 0.04 . 1 . . . . . . . . 6375 1 860 . 1 1 72 72 SER CB C 13 65.186 0.3 . 1 . . . . . . . . 6375 1 861 . 1 1 72 72 SER HB3 H 1 3.673 0.04 . 1 . . . . . . . . 6375 1 862 . 1 1 72 72 SER HB2 H 1 3.673 0.04 . 1 . . . . . . . . 6375 1 863 . 1 1 72 72 SER C C 13 174.786 0.3 . 1 . . . . . . . . 6375 1 864 . 1 1 73 73 GLY N N 15 114.775 0.3 . 1 . . . . . . . . 6375 1 865 . 1 1 73 73 GLY H H 1 8.897 0.04 . 1 . . . . . . . . 6375 1 866 . 1 1 73 73 GLY CA C 13 47.607 0.3 . 1 . . . . . . . . 6375 1 867 . 1 1 73 73 GLY HA3 H 1 3.707 0.04 . 2 . . . . . . . . 6375 1 868 . 1 1 73 73 GLY HA2 H 1 3.508 0.04 . 2 . . . . . . . . 6375 1 869 . 1 1 73 73 GLY C C 13 174.539 0.3 . 1 . . . . . . . . 6375 1 870 . 1 1 74 74 ILE N N 15 124.184 0.3 . 1 . . . . . . . . 6375 1 871 . 1 1 74 74 ILE H H 1 8.655 0.04 . 1 . . . . . . . . 6375 1 872 . 1 1 74 74 ILE CA C 13 61.201 0.3 . 1 . . . . . . . . 6375 1 873 . 1 1 74 74 ILE HA H 1 3.580 0.04 . 1 . . . . . . . . 6375 1 874 . 1 1 74 74 ILE CB C 13 36.591 0.3 . 1 . . . . . . . . 6375 1 875 . 1 1 74 74 ILE HB H 1 0.403 0.04 . 1 . . . . . . . . 6375 1 876 . 1 1 74 74 ILE CG1 C 13 28.387 0.3 . 2 . . . . . . . . 6375 1 877 . 1 1 74 74 ILE HG13 H 1 0.938 0.04 . 1 . . . . . . . . 6375 1 878 . 1 1 74 74 ILE HG12 H 1 0.938 0.04 . 1 . . . . . . . . 6375 1 879 . 1 1 74 74 ILE CD1 C 13 12.918 0.3 . 1 . . . . . . . . 6375 1 880 . 1 1 74 74 ILE HD11 H 1 0.520 0.04 . 1 . . . . . . . . 6375 1 881 . 1 1 74 74 ILE HD12 H 1 0.520 0.04 . 1 . . . . . . . . 6375 1 882 . 1 1 74 74 ILE HD13 H 1 0.520 0.04 . 1 . . . . . . . . 6375 1 883 . 1 1 74 74 ILE CG2 C 13 19.949 0.3 . 1 . . . . . . . . 6375 1 884 . 1 1 74 74 ILE HG21 H 1 0.612 0.04 . 1 . . . . . . . . 6375 1 885 . 1 1 74 74 ILE HG22 H 1 0.612 0.04 . 1 . . . . . . . . 6375 1 886 . 1 1 74 74 ILE HG23 H 1 0.612 0.04 . 1 . . . . . . . . 6375 1 887 . 1 1 74 74 ILE C C 13 174.298 0.3 . 1 . . . . . . . . 6375 1 888 . 1 1 75 75 VAL N N 15 123.396 0.3 . 1 . . . . . . . . 6375 1 889 . 1 1 75 75 VAL H H 1 7.839 0.04 . 1 . . . . . . . . 6375 1 890 . 1 1 75 75 VAL CA C 13 60.498 0.3 . 1 . . . . . . . . 6375 1 891 . 1 1 75 75 VAL HA H 1 5.472 0.04 . 1 . . . . . . . . 6375 1 892 . 1 1 75 75 VAL CB C 13 34.716 0.3 . 1 . . . . . . . . 6375 1 893 . 1 1 75 75 VAL HB H 1 1.848 0.04 . 1 . . . . . . . . 6375 1 894 . 1 1 75 75 VAL CG2 C 13 21.590 0.3 . 1 . . . . . . . . 6375 1 895 . 1 1 75 75 VAL HG21 H 1 0.877 0.04 . 1 . . . . . . . . 6375 1 896 . 1 1 75 75 VAL HG22 H 1 0.877 0.04 . 1 . . . . . . . . 6375 1 897 . 1 1 75 75 VAL HG23 H 1 0.877 0.04 . 1 . . . . . . . . 6375 1 898 . 1 1 75 75 VAL CG1 C 13 21.482 0.3 . 1 . . . . . . . . 6375 1 899 . 1 1 75 75 VAL HG11 H 1 0.877 0.04 . 1 . . . . . . . . 6375 1 900 . 1 1 75 75 VAL HG12 H 1 0.877 0.04 . 1 . . . . . . . . 6375 1 901 . 1 1 75 75 VAL HG13 H 1 0.877 0.04 . 1 . . . . . . . . 6375 1 902 . 1 1 75 75 VAL C C 13 177.497 0.3 . 1 . . . . . . . . 6375 1 903 . 1 1 76 76 VAL N N 15 123.054 0.3 . 1 . . . . . . . . 6375 1 904 . 1 1 76 76 VAL H H 1 9.083 0.04 . 1 . . . . . . . . 6375 1 905 . 1 1 76 76 VAL CA C 13 59.561 0.3 . 1 . . . . . . . . 6375 1 906 . 1 1 76 76 VAL HA H 1 4.893 0.04 . 1 . . . . . . . . 6375 1 907 . 1 1 76 76 VAL CB C 13 36.591 0.3 . 1 . . . . . . . . 6375 1 908 . 1 1 76 76 VAL HB H 1 2.270 0.04 . 1 . . . . . . . . 6375 1 909 . 1 1 76 76 VAL CG2 C 13 22.005 0.3 . 1 . . . . . . . . 6375 1 910 . 1 1 76 76 VAL HG21 H 1 1.210 0.04 . 1 . . . . . . . . 6375 1 911 . 1 1 76 76 VAL HG22 H 1 1.210 0.04 . 1 . . . . . . . . 6375 1 912 . 1 1 76 76 VAL HG23 H 1 1.210 0.04 . 1 . . . . . . . . 6375 1 913 . 1 1 76 76 VAL CG1 C 13 22.059 0.3 . 1 . . . . . . . . 6375 1 914 . 1 1 76 76 VAL HG11 H 1 1.210 0.04 . 1 . . . . . . . . 6375 1 915 . 1 1 76 76 VAL HG12 H 1 1.210 0.04 . 1 . . . . . . . . 6375 1 916 . 1 1 76 76 VAL HG13 H 1 1.210 0.04 . 1 . . . . . . . . 6375 1 917 . 1 1 76 76 VAL C C 13 172.830 0.3 . 1 . . . . . . . . 6375 1 918 . 1 1 77 77 ASN N N 15 122.359 0.3 . 1 . . . . . . . . 6375 1 919 . 1 1 77 77 ASN H H 1 8.895 0.04 . 1 . . . . . . . . 6375 1 920 . 1 1 77 77 ASN CA C 13 52.060 0.3 . 1 . . . . . . . . 6375 1 921 . 1 1 77 77 ASN HA H 1 5.632 0.04 . 1 . . . . . . . . 6375 1 922 . 1 1 77 77 ASN CB C 13 42.216 0.3 . 1 . . . . . . . . 6375 1 923 . 1 1 77 77 ASN HB3 H 1 2.684 0.04 . 2 . . . . . . . . 6375 1 924 . 1 1 77 77 ASN HB2 H 1 2.597 0.04 . 2 . . . . . . . . 6375 1 925 . 1 1 77 77 ASN ND2 N 15 111.714 0.3 . 1 . . . . . . . . 6375 1 926 . 1 1 77 77 ASN HD21 H 1 7.446 0.04 . 2 . . . . . . . . 6375 1 927 . 1 1 77 77 ASN HD22 H 1 6.648 0.04 . 2 . . . . . . . . 6375 1 928 . 1 1 77 77 ASN C C 13 173.773 0.3 . 1 . . . . . . . . 6375 1 929 . 1 1 78 78 ILE N N 15 123.806 0.3 . 1 . . . . . . . . 6375 1 930 . 1 1 78 78 ILE H H 1 9.516 0.04 . 1 . . . . . . . . 6375 1 931 . 1 1 78 78 ILE CA C 13 60.148 0.3 . 1 . . . . . . . . 6375 1 932 . 1 1 78 78 ILE HA H 1 4.806 0.04 . 1 . . . . . . . . 6375 1 933 . 1 1 78 78 ILE CB C 13 39.169 0.3 . 1 . . . . . . . . 6375 1 934 . 1 1 78 78 ILE HB H 1 1.870 0.04 . 1 . . . . . . . . 6375 1 935 . 1 1 78 78 ILE CG1 C 13 28.387 0.3 . 2 . . . . . . . . 6375 1 936 . 1 1 78 78 ILE HG13 H 1 1.695 0.04 . 1 . . . . . . . . 6375 1 937 . 1 1 78 78 ILE HG12 H 1 1.175 0.04 . 1 . . . . . . . . 6375 1 938 . 1 1 78 78 ILE CD1 C 13 14.793 0.3 . 1 . . . . . . . . 6375 1 939 . 1 1 78 78 ILE HD11 H 1 0.956 0.04 . 1 . . . . . . . . 6375 1 940 . 1 1 78 78 ILE HD12 H 1 0.956 0.04 . 1 . . . . . . . . 6375 1 941 . 1 1 78 78 ILE HD13 H 1 0.956 0.04 . 1 . . . . . . . . 6375 1 942 . 1 1 78 78 ILE CG2 C 13 18.777 0.3 . 1 . . . . . . . . 6375 1 943 . 1 1 78 78 ILE HG21 H 1 0.415 0.04 . 1 . . . . . . . . 6375 1 944 . 1 1 78 78 ILE HG22 H 1 0.415 0.04 . 1 . . . . . . . . 6375 1 945 . 1 1 78 78 ILE HG23 H 1 0.415 0.04 . 1 . . . . . . . . 6375 1 946 . 1 1 78 78 ILE C C 13 174.294 0.3 . 1 . . . . . . . . 6375 1 947 . 1 1 79 79 LEU N N 15 127.550 0.3 . 1 . . . . . . . . 6375 1 948 . 1 1 79 79 LEU H H 1 9.002 0.04 . 1 . . . . . . . . 6375 1 949 . 1 1 79 79 LEU CA C 13 53.935 0.3 . 1 . . . . . . . . 6375 1 950 . 1 1 79 79 LEU HA H 1 4.869 0.04 . 1 . . . . . . . . 6375 1 951 . 1 1 79 79 LEU CB C 13 43.622 0.3 . 1 . . . . . . . . 6375 1 952 . 1 1 79 79 LEU HB3 H 1 1.540 0.04 . 1 . . . . . . . . 6375 1 953 . 1 1 79 79 LEU HB2 H 1 1.540 0.04 . 1 . . . . . . . . 6375 1 954 . 1 1 79 79 LEU CG C 13 28.387 0.3 . 1 . . . . . . . . 6375 1 955 . 1 1 79 79 LEU HG H 1 1.532 0.04 . 1 . . . . . . . . 6375 1 956 . 1 1 79 79 LEU CD1 C 13 24.637 0.3 . 1 . . . . . . . . 6375 1 957 . 1 1 79 79 LEU HD11 H 1 0.816 0.04 . 1 . . . . . . . . 6375 1 958 . 1 1 79 79 LEU HD12 H 1 0.816 0.04 . 1 . . . . . . . . 6375 1 959 . 1 1 79 79 LEU HD13 H 1 0.816 0.04 . 1 . . . . . . . . 6375 1 960 . 1 1 79 79 LEU CD2 C 13 24.637 0.3 . 1 . . . . . . . . 6375 1 961 . 1 1 79 79 LEU HD21 H 1 0.816 0.04 . 1 . . . . . . . . 6375 1 962 . 1 1 79 79 LEU HD22 H 1 0.816 0.04 . 1 . . . . . . . . 6375 1 963 . 1 1 79 79 LEU HD23 H 1 0.816 0.04 . 1 . . . . . . . . 6375 1 964 . 1 1 79 79 LEU C C 13 175.117 0.3 . 1 . . . . . . . . 6375 1 965 . 1 1 80 80 PHE N N 15 122.234 0.3 . 1 . . . . . . . . 6375 1 966 . 1 1 80 80 PHE H H 1 8.698 0.04 . 1 . . . . . . . . 6375 1 967 . 1 1 80 80 PHE CA C 13 56.748 0.3 . 1 . . . . . . . . 6375 1 968 . 1 1 80 80 PHE HA H 1 4.461 0.04 . 1 . . . . . . . . 6375 1 969 . 1 1 80 80 PHE CB C 13 39.169 0.3 . 1 . . . . . . . . 6375 1 970 . 1 1 80 80 PHE HB3 H 1 2.391 0.04 . 2 . . . . . . . . 6375 1 971 . 1 1 80 80 PHE HB2 H 1 1.945 0.04 . 2 . . . . . . . . 6375 1 972 . 1 1 80 80 PHE HD1 H 1 6.247 0.04 . 1 . . . . . . . . 6375 1 973 . 1 1 80 80 PHE HE1 H 1 7.035 0.04 . 1 . . . . . . . . 6375 1 974 . 1 1 80 80 PHE HZ H 1 6.797 0.04 . 1 . . . . . . . . 6375 1 975 . 1 1 80 80 PHE HE2 H 1 7.035 0.04 . 1 . . . . . . . . 6375 1 976 . 1 1 80 80 PHE HD2 H 1 6.247 0.04 . 1 . . . . . . . . 6375 1 977 . 1 1 81 81 LYS N N 15 122.234 0.3 . 1 . . . . . . . . 6375 1 978 . 1 1 81 81 LYS H H 1 8.698 0.04 . 1 . . . . . . . . 6375 1 979 . 1 1 81 81 LYS CA C 13 55.721 0.3 . 1 . . . . . . . . 6375 1 980 . 1 1 81 81 LYS HA H 1 4.767 0.04 . 1 . . . . . . . . 6375 1 981 . 1 1 81 81 LYS CB C 13 34.013 0.3 . 1 . . . . . . . . 6375 1 982 . 1 1 81 81 LYS HB3 H 1 1.926 0.04 . 1 . . . . . . . . 6375 1 983 . 1 1 81 81 LYS HB2 H 1 1.926 0.04 . 1 . . . . . . . . 6375 1 984 . 1 1 81 81 LYS CG C 13 25.575 0.3 . 1 . . . . . . . . 6375 1 985 . 1 1 81 81 LYS HG3 H 1 1.357 0.04 . 2 . . . . . . . . 6375 1 986 . 1 1 81 81 LYS HG2 H 1 1.271 0.04 . 2 . . . . . . . . 6375 1 987 . 1 1 81 81 LYS CD C 13 28.856 0.3 . 1 . . . . . . . . 6375 1 988 . 1 1 81 81 LYS HD3 H 1 1.578 0.04 . 1 . . . . . . . . 6375 1 989 . 1 1 81 81 LYS HD2 H 1 1.578 0.04 . 1 . . . . . . . . 6375 1 990 . 1 1 81 81 LYS CE C 13 42.451 0.3 . 1 . . . . . . . . 6375 1 991 . 1 1 81 81 LYS HE3 H 1 2.804 0.04 . 1 . . . . . . . . 6375 1 992 . 1 1 81 81 LYS HE2 H 1 2.804 0.04 . 1 . . . . . . . . 6375 1 993 . 1 1 81 81 LYS C C 13 178.814 0.3 . 1 . . . . . . . . 6375 1 994 . 1 1 82 82 ILE N N 15 120.026 0.3 . 1 . . . . . . . . 6375 1 995 . 1 1 82 82 ILE H H 1 8.988 0.04 . 1 . . . . . . . . 6375 1 996 . 1 1 82 82 ILE CA C 13 63.076 0.3 . 1 . . . . . . . . 6375 1 997 . 1 1 82 82 ILE HA H 1 3.998 0.04 . 1 . . . . . . . . 6375 1 998 . 1 1 82 82 ILE CB C 13 38.935 0.3 . 1 . . . . . . . . 6375 1 999 . 1 1 82 82 ILE HB H 1 1.853 0.04 . 1 . . . . . . . . 6375 1 1000 . 1 1 82 82 ILE CG1 C 13 28.856 0.3 . 2 . . . . . . . . 6375 1 1001 . 1 1 82 82 ILE HG13 H 1 1.426 0.04 . 1 . . . . . . . . 6375 1 1002 . 1 1 82 82 ILE HG12 H 1 1.263 0.04 . 1 . . . . . . . . 6375 1 1003 . 1 1 82 82 ILE CD1 C 13 14.090 0.3 . 1 . . . . . . . . 6375 1 1004 . 1 1 82 82 ILE HD11 H 1 0.896 0.04 . 1 . . . . . . . . 6375 1 1005 . 1 1 82 82 ILE HD12 H 1 0.896 0.04 . 1 . . . . . . . . 6375 1 1006 . 1 1 82 82 ILE HD13 H 1 0.896 0.04 . 1 . . . . . . . . 6375 1 1007 . 1 1 82 82 ILE CG2 C 13 17.372 0.3 . 1 . . . . . . . . 6375 1 1008 . 1 1 82 82 ILE HG21 H 1 0.912 0.04 . 1 . . . . . . . . 6375 1 1009 . 1 1 82 82 ILE HG22 H 1 0.912 0.04 . 1 . . . . . . . . 6375 1 1010 . 1 1 82 82 ILE HG23 H 1 0.912 0.04 . 1 . . . . . . . . 6375 1 1011 . 1 1 82 82 ILE C C 13 175.783 0.3 . 1 . . . . . . . . 6375 1 1012 . 1 1 83 83 ASN N N 15 117.325 0.3 . 1 . . . . . . . . 6375 1 1013 . 1 1 83 83 ASN H H 1 7.603 0.04 . 1 . . . . . . . . 6375 1 1014 . 1 1 83 83 ASN CA C 13 52.295 0.3 . 1 . . . . . . . . 6375 1 1015 . 1 1 83 83 ASN HA H 1 4.606 0.04 . 1 . . . . . . . . 6375 1 1016 . 1 1 83 83 ASN CB C 13 37.294 0.3 . 1 . . . . . . . . 6375 1 1017 . 1 1 83 83 ASN HB3 H 1 3.277 0.04 . 2 . . . . . . . . 6375 1 1018 . 1 1 83 83 ASN HB2 H 1 2.838 0.04 . 2 . . . . . . . . 6375 1 1019 . 1 1 83 83 ASN ND2 N 15 111.034 0.3 . 1 . . . . . . . . 6375 1 1020 . 1 1 83 83 ASN HD21 H 1 7.707 0.04 . 2 . . . . . . . . 6375 1 1021 . 1 1 83 83 ASN HD22 H 1 6.869 0.04 . 2 . . . . . . . . 6375 1 1022 . 1 1 83 83 ASN C C 13 176.153 0.3 . 1 . . . . . . . . 6375 1 1023 . 1 1 84 84 GLY N N 15 107.768 0.3 . 1 . . . . . . . . 6375 1 1024 . 1 1 84 84 GLY H H 1 8.309 0.04 . 1 . . . . . . . . 6375 1 1025 . 1 1 84 84 GLY CA C 13 45.498 0.3 . 1 . . . . . . . . 6375 1 1026 . 1 1 84 84 GLY HA3 H 1 3.966 0.04 . 2 . . . . . . . . 6375 1 1027 . 1 1 84 84 GLY HA2 H 1 2.987 0.04 . 2 . . . . . . . . 6375 1 1028 . 1 1 84 84 GLY C C 13 174.037 0.3 . 1 . . . . . . . . 6375 1 1029 . 1 1 85 85 THR N N 15 110.993 0.3 . 1 . . . . . . . . 6375 1 1030 . 1 1 85 85 THR H H 1 7.297 0.04 . 1 . . . . . . . . 6375 1 1031 . 1 1 85 85 THR CA C 13 60.498 0.3 . 1 . . . . . . . . 6375 1 1032 . 1 1 85 85 THR HA H 1 4.752 0.04 . 1 . . . . . . . . 6375 1 1033 . 1 1 85 85 THR CB C 13 71.748 0.3 . 1 . . . . . . . . 6375 1 1034 . 1 1 85 85 THR HB H 1 4.325 0.04 . 1 . . . . . . . . 6375 1 1035 . 1 1 85 85 THR CG2 C 13 21.590 0.3 . 1 . . . . . . . . 6375 1 1036 . 1 1 85 85 THR HG21 H 1 1.115 0.04 . 1 . . . . . . . . 6375 1 1037 . 1 1 85 85 THR HG22 H 1 1.115 0.04 . 1 . . . . . . . . 6375 1 1038 . 1 1 85 85 THR HG23 H 1 1.115 0.04 . 1 . . . . . . . . 6375 1 1039 . 1 1 85 85 THR C C 13 172.904 0.3 . 1 . . . . . . . . 6375 1 1040 . 1 1 86 86 THR N N 15 110.691 0.3 . 1 . . . . . . . . 6375 1 1041 . 1 1 86 86 THR H H 1 8.092 0.04 . 1 . . . . . . . . 6375 1 1042 . 1 1 86 86 THR CA C 13 59.561 0.3 . 1 . . . . . . . . 6375 1 1043 . 1 1 86 86 THR HA H 1 5.315 0.04 . 1 . . . . . . . . 6375 1 1044 . 1 1 86 86 THR CB C 13 71.983 0.3 . 1 . . . . . . . . 6375 1 1045 . 1 1 86 86 THR HB H 1 3.622 0.04 . 1 . . . . . . . . 6375 1 1046 . 1 1 86 86 THR CG2 C 13 22.996 0.3 . 1 . . . . . . . . 6375 1 1047 . 1 1 86 86 THR HG21 H 1 0.692 0.04 . 1 . . . . . . . . 6375 1 1048 . 1 1 86 86 THR HG22 H 1 0.692 0.04 . 1 . . . . . . . . 6375 1 1049 . 1 1 86 86 THR HG23 H 1 0.692 0.04 . 1 . . . . . . . . 6375 1 1050 . 1 1 86 86 THR C C 13 174.304 0.3 . 1 . . . . . . . . 6375 1 1051 . 1 1 87 87 GLU N N 15 120.864 0.3 . 1 . . . . . . . . 6375 1 1052 . 1 1 87 87 GLU H H 1 8.559 0.04 . 1 . . . . . . . . 6375 1 1053 . 1 1 87 87 GLU CA C 13 55.342 0.3 . 1 . . . . . . . . 6375 1 1054 . 1 1 87 87 GLU HA H 1 4.594 0.04 . 1 . . . . . . . . 6375 1 1055 . 1 1 87 87 GLU CB C 13 34.481 0.3 . 1 . . . . . . . . 6375 1 1056 . 1 1 87 87 GLU HB3 H 1 1.867 0.04 . 1 . . . . . . . . 6375 1 1057 . 1 1 87 87 GLU HB2 H 1 1.867 0.04 . 1 . . . . . . . . 6375 1 1058 . 1 1 87 87 GLU CG C 13 36.356 0.3 . 1 . . . . . . . . 6375 1 1059 . 1 1 87 87 GLU HG3 H 1 2.039 0.04 . 2 . . . . . . . . 6375 1 1060 . 1 1 87 87 GLU HG2 H 1 2.200 0.04 . 2 . . . . . . . . 6375 1 1061 . 1 1 87 87 GLU C C 13 173.984 0.3 . 1 . . . . . . . . 6375 1 1062 . 1 1 88 88 ILE N N 15 124.997 0.3 . 1 . . . . . . . . 6375 1 1063 . 1 1 88 88 ILE H H 1 8.707 0.04 . 1 . . . . . . . . 6375 1 1064 . 1 1 88 88 ILE CA C 13 61.201 0.3 . 1 . . . . . . . . 6375 1 1065 . 1 1 88 88 ILE HA H 1 4.512 0.04 . 1 . . . . . . . . 6375 1 1066 . 1 1 88 88 ILE CB C 13 39.638 0.3 . 1 . . . . . . . . 6375 1 1067 . 1 1 88 88 ILE HB H 1 1.628 0.04 . 1 . . . . . . . . 6375 1 1068 . 1 1 88 88 ILE CG1 C 13 27.684 0.3 . 2 . . . . . . . . 6375 1 1069 . 1 1 88 88 ILE HG13 H 1 0.903 0.04 . 1 . . . . . . . . 6375 1 1070 . 1 1 88 88 ILE HG12 H 1 1.637 0.04 . 1 . . . . . . . . 6375 1 1071 . 1 1 88 88 ILE CD1 C 13 15.262 0.3 . 1 . . . . . . . . 6375 1 1072 . 1 1 88 88 ILE HD11 H 1 0.712 0.04 . 1 . . . . . . . . 6375 1 1073 . 1 1 88 88 ILE HD12 H 1 0.712 0.04 . 1 . . . . . . . . 6375 1 1074 . 1 1 88 88 ILE HD13 H 1 0.712 0.04 . 1 . . . . . . . . 6375 1 1075 . 1 1 88 88 ILE CG2 C 13 18.308 0.3 . 1 . . . . . . . . 6375 1 1076 . 1 1 88 88 ILE HG21 H 1 0.774 0.04 . 1 . . . . . . . . 6375 1 1077 . 1 1 88 88 ILE HG22 H 1 0.774 0.04 . 1 . . . . . . . . 6375 1 1078 . 1 1 88 88 ILE HG23 H 1 0.774 0.04 . 1 . . . . . . . . 6375 1 1079 . 1 1 88 88 ILE C C 13 175.208 0.3 . 1 . . . . . . . . 6375 1 1080 . 1 1 89 89 GLN N N 15 132.685 0.3 . 1 . . . . . . . . 6375 1 1081 . 1 1 89 89 GLN H H 1 9.202 0.04 . 1 . . . . . . . . 6375 1 1082 . 1 1 89 89 GLN CA C 13 57.686 0.3 . 1 . . . . . . . . 6375 1 1083 . 1 1 89 89 GLN HA H 1 4.424 0.04 . 1 . . . . . . . . 6375 1 1084 . 1 1 89 89 GLN CB C 13 31.434 0.3 . 1 . . . . . . . . 6375 1 1085 . 1 1 89 89 GLN HB3 H 1 2.138 0.04 . 2 . . . . . . . . 6375 1 1086 . 1 1 89 89 GLN HB2 H 1 2.025 0.04 . 2 . . . . . . . . 6375 1 1087 . 1 1 89 89 GLN CG C 13 34.247 0.3 . 1 . . . . . . . . 6375 1 1088 . 1 1 89 89 GLN HG3 H 1 2.300 0.04 . 2 . . . . . . . . 6375 1 1089 . 1 1 89 89 GLN HG2 H 1 2.246 0.04 . 2 . . . . . . . . 6375 1 1090 . 1 1 89 89 GLN NE2 N 15 111.544 0.3 . 1 . . . . . . . . 6375 1 1091 . 1 1 89 89 GLN HE21 H 1 7.532 0.04 . 2 . . . . . . . . 6375 1 1092 . 1 1 89 89 GLN HE22 H 1 6.715 0.04 . 2 . . . . . . . . 6375 1 1093 . 1 1 89 89 GLN C C 13 180.398 0.3 . 1 . . . . . . . . 6375 1 stop_ save_