data_4622 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4622 _Entry.Title ; Solution structure, Hydrodynamics and thermodynamics of the UvrB C-terminal domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-07-14 _Entry.Accession_date 2000-09-07 _Entry.Last_release_date 2002-04-04 _Entry.Original_release_date 2002-04-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 A. Alexandrovich . . . 4622 2 M. Czish . . . 4622 3 T. Frenkiel . A. . 4622 4 G. Kelly . P. . 4622 5 N. Goosen . . . 4622 6 G. Moolenaar . F. . 4622 7 B. Chowdhry . Z. . 4622 8 M. Sanderson . R. . 4622 9 A. Lane . N. . 4622 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4622 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 190 4622 '1H chemical shifts' 374 4622 '15N chemical shifts' 64 4622 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 . . 2002-04-04 2000-07-14 original author . 4622 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4622 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21554082 _Citation.DOI . _Citation.PubMed_ID 11697728 _Citation.Full_citation . _Citation.Title ; Solution Structure, Hydrodynamics and Thermodynamics of the UvrB C-terminal Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. Struct. Dyn.' _Citation.Journal_name_full . _Citation.Journal_volume 19 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 219 _Citation.Page_last 236 _Citation.Year 2001 _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 A. Alexandrovich . . . 4622 1 2 M. Czisch . . . 4622 1 3 T. Frenkiel . A. . 4622 1 4 G. Kelly . P. . 4622 1 5 N. Goosen . . . 4622 1 6 G. Moolenaar . F. . 4622 1 7 B. Chowdhry . Z. . 4622 1 8 M. Sanderson . R. . 4622 1 9 A. Lane . N. . 4622 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID UvrB 4622 1 'DNA repair' 4622 1 'UvrC binding domain' 4622 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_UvrB _Assembly.Sf_category assembly _Assembly.Sf_framecode system_UvrB _Assembly.Entry_ID 4622 _Assembly.ID 1 _Assembly.Name 'UvrB C-terminal domain' _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 dimer 4622 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 'UvrB monomer 1' 1 $UvrB . . . native . . 1 . . 4622 1 2 'UvrB monomer 2' 1 $UvrB . . . native . . 1 . . 4622 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 1E52 . . . . . . 4622 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'UvrB C-terminal domain' system 4622 1 UvrB abbreviation 4622 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_UvrB _Entity.Sf_category entity _Entity.Sf_framecode UvrB _Entity.Entry_ID 4622 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'UvrB 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 ; MHHHHHHLEPDNVPMDMSPK ALQQKIHELEGLMMQHAQNL EFEEAAQIRDQLHQLRELFI AAS ; _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 63 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2015-11-24 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 1E52 . "Solution Structure Of Escherichia Coli Uvrb C-Terminal Domain" . . . . . 100.00 63 100.00 100.00 5.57e-35 . . . . 4622 1 2 no DBJ BAA35437 . "excinulease of nucleotide excision repair, DNA damage recognition component [Escherichia coli str. K12 substr. W3110]" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 3 no DBJ BAB34280 . "excision nuclease subunit B [Escherichia coli O157:H7 str. Sakai]" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 4 no DBJ BAG76357 . "DNA repair excision nuclease subunit B [Escherichia coli SE11]" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 5 no DBJ BAI24221 . "excinuclease UvrABC subunit UvrB [Escherichia coli O26:H11 str. 11368]" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 6 no DBJ BAI29665 . "excinuclease UvrABC subunit UvrB [Escherichia coli O103:H2 str. 12009]" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 7 no EMBL CAA27314 . "uvrB [Escherichia coli]" . . . . . 88.89 673 98.21 100.00 1.55e-27 . . . . 4622 1 8 no EMBL CAA27357 . "unnamed protein product [Escherichia coli]" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 9 no EMBL CAP75249 . "UvrABC system protein B [Escherichia coli LF82]" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 10 no EMBL CAQ31280 . "DNA repair; excision nuclease subunit B, subunit of UvrABC Nucleotide Excision Repair Complex [Escherichia coli BL21(DE3)]" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 11 no EMBL CAQ89833 . "excinulease of nucleotide excision repair, DNA damage recognition component [Escherichia fergusonii ATCC 35469]" . . . . . 88.89 673 98.21 100.00 1.49e-27 . . . . 4622 1 12 no GB AAC73866 . "exision nuclease of nucleotide excision repair, DNA damage recognition component [Escherichia coli str. K-12 substr. MG1655]" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 13 no GB AAG55150 . "DNA repair; excision nuclease subunit B [Escherichia coli O157:H7 str. EDL933]" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 14 no GB AAN79333 . "Excinuclease ABC subunit B [Escherichia coli CFT073]" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 15 no GB AAZ87507 . "DNA repair excision nuclease subunit B [Shigella sonnei Ss046]" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 16 no GB ABB65345 . "excision nuclease subunit B [Shigella boydii Sb227]" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 17 no REF NP_308884 . "excinuclease ABC subunit B [Escherichia coli O157:H7 str. Sakai]" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 18 no REF NP_415300 . "exision nuclease of nucleotide excision repair, DNA damage recognition component [Escherichia coli str. K-12 substr. MG1655]" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 19 no REF WP_000042508 . "excinuclease ABC subunit B [Escherichia coli]" . . . . . 88.89 673 98.21 100.00 1.55e-27 . . . . 4622 1 20 no REF WP_000042514 . "excinuclease ABC subunit B [Escherichia coli]" . . . . . 88.89 673 98.21 100.00 1.60e-27 . . . . 4622 1 21 no REF WP_000042517 . "MULTISPECIES: excinuclease ABC subunit B [Enterobacteriaceae]" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 22 no SP A1A921 . "RecName: Full=UvrABC system protein B; Short=Protein UvrB; AltName: Full=Excinuclease ABC subunit B" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 23 no SP A7ZJI8 . "RecName: Full=UvrABC system protein B; Short=Protein UvrB; AltName: Full=Excinuclease ABC subunit B" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 24 no SP A7ZY35 . "RecName: Full=UvrABC system protein B; Short=Protein UvrB; AltName: Full=Excinuclease ABC subunit B" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 25 no SP B1IXI9 . "RecName: Full=UvrABC system protein B; Short=Protein UvrB; AltName: Full=Excinuclease ABC subunit B" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 26 no SP B1LM70 . "RecName: Full=UvrABC system protein B; Short=Protein UvrB; AltName: Full=Excinuclease ABC subunit B" . . . . . 88.89 673 98.21 100.00 1.58e-27 . . . . 4622 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'UvrB C-terminal domain' common 4622 1 none variant 4622 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 1 MET . 4622 1 2 2 HIS . 4622 1 3 3 HIS . 4622 1 4 4 HIS . 4622 1 5 5 HIS . 4622 1 6 6 HIS . 4622 1 7 7 HIS . 4622 1 8 8 LEU . 4622 1 9 9 GLU . 4622 1 10 10 PRO . 4622 1 11 11 ASP . 4622 1 12 12 ASN . 4622 1 13 13 VAL . 4622 1 14 14 PRO . 4622 1 15 15 MET . 4622 1 16 16 ASP . 4622 1 17 17 MET . 4622 1 18 18 SER . 4622 1 19 19 PRO . 4622 1 20 20 LYS . 4622 1 21 21 ALA . 4622 1 22 22 LEU . 4622 1 23 23 GLN . 4622 1 24 24 GLN . 4622 1 25 25 LYS . 4622 1 26 26 ILE . 4622 1 27 27 HIS . 4622 1 28 28 GLU . 4622 1 29 29 LEU . 4622 1 30 30 GLU . 4622 1 31 31 GLY . 4622 1 32 32 LEU . 4622 1 33 33 MET . 4622 1 34 34 MET . 4622 1 35 35 GLN . 4622 1 36 36 HIS . 4622 1 37 37 ALA . 4622 1 38 38 GLN . 4622 1 39 39 ASN . 4622 1 40 40 LEU . 4622 1 41 41 GLU . 4622 1 42 42 PHE . 4622 1 43 43 GLU . 4622 1 44 44 GLU . 4622 1 45 45 ALA . 4622 1 46 46 ALA . 4622 1 47 47 GLN . 4622 1 48 48 ILE . 4622 1 49 49 ARG . 4622 1 50 50 ASP . 4622 1 51 51 GLN . 4622 1 52 52 LEU . 4622 1 53 53 HIS . 4622 1 54 54 GLN . 4622 1 55 55 LEU . 4622 1 56 56 ARG . 4622 1 57 57 GLU . 4622 1 58 58 LEU . 4622 1 59 59 PHE . 4622 1 60 60 ILE . 4622 1 61 61 ALA . 4622 1 62 62 ALA . 4622 1 63 63 SER . 4622 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 4622 1 . HIS 2 2 4622 1 . HIS 3 3 4622 1 . HIS 4 4 4622 1 . HIS 5 5 4622 1 . HIS 6 6 4622 1 . HIS 7 7 4622 1 . LEU 8 8 4622 1 . GLU 9 9 4622 1 . PRO 10 10 4622 1 . ASP 11 11 4622 1 . ASN 12 12 4622 1 . VAL 13 13 4622 1 . PRO 14 14 4622 1 . MET 15 15 4622 1 . ASP 16 16 4622 1 . MET 17 17 4622 1 . SER 18 18 4622 1 . PRO 19 19 4622 1 . LYS 20 20 4622 1 . ALA 21 21 4622 1 . LEU 22 22 4622 1 . GLN 23 23 4622 1 . GLN 24 24 4622 1 . LYS 25 25 4622 1 . ILE 26 26 4622 1 . HIS 27 27 4622 1 . GLU 28 28 4622 1 . LEU 29 29 4622 1 . GLU 30 30 4622 1 . GLY 31 31 4622 1 . LEU 32 32 4622 1 . MET 33 33 4622 1 . MET 34 34 4622 1 . GLN 35 35 4622 1 . HIS 36 36 4622 1 . ALA 37 37 4622 1 . GLN 38 38 4622 1 . ASN 39 39 4622 1 . LEU 40 40 4622 1 . GLU 41 41 4622 1 . PHE 42 42 4622 1 . GLU 43 43 4622 1 . GLU 44 44 4622 1 . ALA 45 45 4622 1 . ALA 46 46 4622 1 . GLN 47 47 4622 1 . ILE 48 48 4622 1 . ARG 49 49 4622 1 . ASP 50 50 4622 1 . GLN 51 51 4622 1 . LEU 52 52 4622 1 . HIS 53 53 4622 1 . GLN 54 54 4622 1 . LEU 55 55 4622 1 . ARG 56 56 4622 1 . GLU 57 57 4622 1 . LEU 58 58 4622 1 . PHE 59 59 4622 1 . ILE 60 60 4622 1 . ALA 61 61 4622 1 . ALA 62 62 4622 1 . SER 63 63 4622 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 4622 _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 $UvrB . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli pp3398 . . . . . . . . . . . . . pNP118 . . . . . . 4622 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 4622 _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 $UvrB . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21:DE3 . . . . . . . . . . . . plasmid . . pET-His . . . . . . 4622 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4622 _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 'UvrB C-terminal domain' '[U-13C; U-15N]' . . 1 $UvrB . . 10 . . mg/mL . . . . 4622 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4622 _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 7.5 . pH 4622 1 temperature 293 . K 4622 1 'ionic strength' 0.2 . M 4622 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4622 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity INOVA' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4622 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian 'Unity INOVA' . 600 . . . 4622 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 4622 _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 '15N-edited HSQC-NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4622 1 2 '13C-edited HSQC-NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4622 1 3 '13C/12C-filtered NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4622 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4622 _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 external direct . . external . 1 $entry_citation . . 1 $entry_citation 4622 1 C 13 DSS 'methyl protons' . . . . ppm 0 external indirect . . . . 1 $entry_citation . . 1 $entry_citation 4622 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect . . . . 1 $entry_citation . . 1 $entry_citation 4622 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4622 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4622 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 7 7 HIS CA C 13 56.302 0.026 . . . . . . . . . . 4622 1 2 . 1 1 7 7 HIS HA H 1 4.541 0.000 . . . . . . . . . . 4622 1 3 . 1 1 8 8 LEU N N 15 123.675 0.009 . . . . . . . . . . 4622 1 4 . 1 1 8 8 LEU H H 1 8.201 0.001 . . . . . . . . . . 4622 1 5 . 1 1 8 8 LEU CA C 13 54.770 0.016 . . . . . . . . . . 4622 1 6 . 1 1 8 8 LEU HA H 1 4.308 0.000 . . . . . . . . . . 4622 1 7 . 1 1 8 8 LEU CB C 13 42.576 0.018 . . . . . . . . . . 4622 1 8 . 1 1 8 8 LEU HB2 H 1 1.550 0.001 . . . . . . . . . . 4622 1 9 . 1 1 8 8 LEU HB3 H 1 1.470 0.005 . . . . . . . . . . 4622 1 10 . 1 1 8 8 LEU CG C 13 26.988 0.027 . . . . . . . . . . 4622 1 11 . 1 1 8 8 LEU HG H 1 1.396 0.005 . . . . . . . . . . 4622 1 12 . 1 1 8 8 LEU CD1 C 13 23.545 0.023 . . . . . . . . . . 4622 1 13 . 1 1 8 8 LEU HD11 H 1 0.801 0.001 . . . . . . . . . . 4622 1 14 . 1 1 8 8 LEU HD12 H 1 0.801 0.001 . . . . . . . . . . 4622 1 15 . 1 1 8 8 LEU HD13 H 1 0.801 0.001 . . . . . . . . . . 4622 1 16 . 1 1 8 8 LEU CD2 C 13 25.249 0.074 . . . . . . . . . . 4622 1 17 . 1 1 8 8 LEU HD21 H 1 0.839 0.002 . . . . . . . . . . 4622 1 18 . 1 1 8 8 LEU HD22 H 1 0.839 0.002 . . . . . . . . . . 4622 1 19 . 1 1 8 8 LEU HD23 H 1 0.839 0.002 . . . . . . . . . . 4622 1 20 . 1 1 9 9 GLU N N 15 123.319 0.020 . . . . . . . . . . 4622 1 21 . 1 1 9 9 GLU H H 1 8.373 0.000 . . . . . . . . . . 4622 1 22 . 1 1 9 9 GLU CA C 13 54.260 0.010 . . . . . . . . . . 4622 1 23 . 1 1 9 9 GLU HA H 1 4.529 0.002 . . . . . . . . . . 4622 1 24 . 1 1 9 9 GLU CB C 13 29.642 0.027 . . . . . . . . . . 4622 1 25 . 1 1 9 9 GLU HB2 H 1 1.866 0.002 . . . . . . . . . . 4622 1 26 . 1 1 9 9 GLU HB3 H 1 2.048 0.003 . . . . . . . . . . 4622 1 27 . 1 1 9 9 GLU CG C 13 35.999 0.040 . . . . . . . . . . 4622 1 28 . 1 1 9 9 GLU HG2 H 1 2.265 0.004 . . . . . . . . . . 4622 1 29 . 1 1 10 10 PRO CD C 13 50.588 0.029 . . . . . . . . . . 4622 1 30 . 1 1 10 10 PRO CA C 13 63.656 0.011 . . . . . . . . . . 4622 1 31 . 1 1 10 10 PRO HA H 1 4.340 0.004 . . . . . . . . . . 4622 1 32 . 1 1 10 10 PRO CB C 13 32.139 0.016 . . . . . . . . . . 4622 1 33 . 1 1 10 10 PRO HB2 H 1 1.910 0.003 . . . . . . . . . . 4622 1 34 . 1 1 10 10 PRO HB3 H 1 2.262 0.003 . . . . . . . . . . 4622 1 35 . 1 1 10 10 PRO CG C 13 27.514 0.008 . . . . . . . . . . 4622 1 36 . 1 1 10 10 PRO HG2 H 1 1.965 0.002 . . . . . . . . . . 4622 1 37 . 1 1 10 10 PRO HG3 H 1 2.003 0.002 . . . . . . . . . . 4622 1 38 . 1 1 10 10 PRO HD2 H 1 3.702 0.003 . . . . . . . . . . 4622 1 39 . 1 1 10 10 PRO HD3 H 1 3.746 0.021 . . . . . . . . . . 4622 1 40 . 1 1 11 11 ASP N N 15 119.271 0.016 . . . . . . . . . . 4622 1 41 . 1 1 11 11 ASP H H 1 8.414 0.001 . . . . . . . . . . 4622 1 42 . 1 1 11 11 ASP CA C 13 54.498 0.035 . . . . . . . . . . 4622 1 43 . 1 1 11 11 ASP HA H 1 4.528 0.000 . . . . . . . . . . 4622 1 44 . 1 1 11 11 ASP CB C 13 41.005 0.000 . . . . . . . . . . 4622 1 45 . 1 1 11 11 ASP HB2 H 1 2.589 0.002 . . . . . . . . . . 4622 1 46 . 1 1 11 11 ASP HB3 H 1 2.661 0.003 . . . . . . . . . . 4622 1 47 . 1 1 12 12 ASN N N 15 118.397 0.001 . . . . . . . . . . 4622 1 48 . 1 1 12 12 ASN H H 1 8.275 0.000 . . . . . . . . . . 4622 1 49 . 1 1 12 12 ASN CA C 13 53.167 0.017 . . . . . . . . . . 4622 1 50 . 1 1 12 12 ASN HA H 1 4.694 0.001 . . . . . . . . . . 4622 1 51 . 1 1 12 12 ASN CB C 13 39.199 0.000 . . . . . . . . . . 4622 1 52 . 1 1 12 12 ASN HB2 H 1 2.713 0.000 . . . . . . . . . . 4622 1 53 . 1 1 12 12 ASN HB3 H 1 2.800 0.001 . . . . . . . . . . 4622 1 54 . 1 1 12 12 ASN ND2 N 15 112.253 0.029 . . . . . . . . . . 4622 1 55 . 1 1 12 12 ASN HD21 H 1 6.894 0.001 . . . . . . . . . . 4622 1 56 . 1 1 12 12 ASN HD22 H 1 7.611 0.000 . . . . . . . . . . 4622 1 57 . 1 1 13 13 VAL N N 15 121.574 0.022 . . . . . . . . . . 4622 1 58 . 1 1 13 13 VAL H H 1 7.964 0.000 . . . . . . . . . . 4622 1 59 . 1 1 13 13 VAL CA C 13 60.095 0.029 . . . . . . . . . . 4622 1 60 . 1 1 13 13 VAL HA H 1 4.340 0.000 . . . . . . . . . . 4622 1 61 . 1 1 13 13 VAL CB C 13 32.675 0.016 . . . . . . . . . . 4622 1 62 . 1 1 13 13 VAL HB H 1 2.070 0.002 . . . . . . . . . . 4622 1 63 . 1 1 13 13 VAL CG1 C 13 20.718 0.025 . . . . . . . . . . 4622 1 64 . 1 1 13 13 VAL HG11 H 1 0.902 0.001 . . . . . . . . . . 4622 1 65 . 1 1 13 13 VAL HG12 H 1 0.902 0.001 . . . . . . . . . . 4622 1 66 . 1 1 13 13 VAL HG13 H 1 0.902 0.001 . . . . . . . . . . 4622 1 67 . 1 1 13 13 VAL CG2 C 13 21.237 0.013 . . . . . . . . . . 4622 1 68 . 1 1 13 13 VAL HG21 H 1 0.938 0.000 . . . . . . . . . . 4622 1 69 . 1 1 13 13 VAL HG22 H 1 0.938 0.000 . . . . . . . . . . 4622 1 70 . 1 1 13 13 VAL HG23 H 1 0.938 0.000 . . . . . . . . . . 4622 1 71 . 1 1 14 14 PRO CD C 13 50.950 0.003 . . . . . . . . . . 4622 1 72 . 1 1 14 14 PRO CA C 13 63.139 0.001 . . . . . . . . . . 4622 1 73 . 1 1 14 14 PRO HA H 1 4.405 0.001 . . . . . . . . . . 4622 1 74 . 1 1 14 14 PRO CB C 13 32.183 0.028 . . . . . . . . . . 4622 1 75 . 1 1 14 14 PRO HB2 H 1 1.913 0.007 . . . . . . . . . . 4622 1 76 . 1 1 14 14 PRO HB3 H 1 2.255 0.004 . . . . . . . . . . 4622 1 77 . 1 1 14 14 PRO CG C 13 27.576 0.027 . . . . . . . . . . 4622 1 78 . 1 1 14 14 PRO HG2 H 1 1.929 0.002 . . . . . . . . . . 4622 1 79 . 1 1 14 14 PRO HG3 H 1 2.020 0.002 . . . . . . . . . . 4622 1 80 . 1 1 14 14 PRO HD2 H 1 3.640 0.001 . . . . . . . . . . 4622 1 81 . 1 1 14 14 PRO HD3 H 1 3.839 0.001 . . . . . . . . . . 4622 1 82 . 1 1 15 15 MET N N 15 120.853 0.022 . . . . . . . . . . 4622 1 83 . 1 1 15 15 MET H H 1 8.447 0.000 . . . . . . . . . . 4622 1 84 . 1 1 15 15 MET CA C 13 56.036 0.007 . . . . . . . . . . 4622 1 85 . 1 1 15 15 MET HA H 1 4.329 0.000 . . . . . . . . . . 4622 1 86 . 1 1 15 15 MET CB C 13 33.216 0.046 . . . . . . . . . . 4622 1 87 . 1 1 15 15 MET HB2 H 1 2.023 0.004 . . . . . . . . . . 4622 1 88 . 1 1 15 15 MET CG C 13 31.947 0.032 . . . . . . . . . . 4622 1 89 . 1 1 15 15 MET HG2 H 1 2.565 0.008 . . . . . . . . . . 4622 1 90 . 1 1 15 15 MET HG3 H 1 2.533 0.005 . . . . . . . . . . 4622 1 91 . 1 1 15 15 MET CE C 13 17.137 0.047 . . . . . . . . . . 4622 1 92 . 1 1 15 15 MET HE1 H 1 2.061 0.001 . . . . . . . . . . 4622 1 93 . 1 1 15 15 MET HE2 H 1 2.061 0.001 . . . . . . . . . . 4622 1 94 . 1 1 15 15 MET HE3 H 1 2.061 0.001 . . . . . . . . . . 4622 1 95 . 1 1 16 16 ASP N N 15 121.392 0.005 . . . . . . . . . . 4622 1 96 . 1 1 16 16 ASP H H 1 8.271 0.000 . . . . . . . . . . 4622 1 97 . 1 1 16 16 ASP CA C 13 54.211 0.045 . . . . . . . . . . 4622 1 98 . 1 1 16 16 ASP HA H 1 4.528 0.000 . . . . . . . . . . 4622 1 99 . 1 1 16 16 ASP CB C 13 40.975 0.001 . . . . . . . . . . 4622 1 100 . 1 1 16 16 ASP HB2 H 1 2.640 0.000 . . . . . . . . . . 4622 1 101 . 1 1 16 16 ASP HB3 H 1 2.702 0.000 . . . . . . . . . . 4622 1 102 . 1 1 17 17 MET N N 15 121.220 0.017 . . . . . . . . . . 4622 1 103 . 1 1 17 17 MET H H 1 8.158 0.000 . . . . . . . . . . 4622 1 104 . 1 1 17 17 MET CA C 13 54.646 0.064 . . . . . . . . . . 4622 1 105 . 1 1 17 17 MET HA H 1 4.529 0.000 . . . . . . . . . . 4622 1 106 . 1 1 17 17 MET CB C 13 32.374 0.042 . . . . . . . . . . 4622 1 107 . 1 1 17 17 MET HB2 H 1 1.891 0.000 . . . . . . . . . . 4622 1 108 . 1 1 17 17 MET CG C 13 32.628 0.042 . . . . . . . . . . 4622 1 109 . 1 1 17 17 MET HG2 H 1 2.473 0.001 . . . . . . . . . . 4622 1 110 . 1 1 17 17 MET HG3 H 1 2.601 0.002 . . . . . . . . . . 4622 1 111 . 1 1 17 17 MET CE C 13 17.191 0.038 . . . . . . . . . . 4622 1 112 . 1 1 17 17 MET HE1 H 1 2.025 0.000 . . . . . . . . . . 4622 1 113 . 1 1 17 17 MET HE2 H 1 2.025 0.000 . . . . . . . . . . 4622 1 114 . 1 1 17 17 MET HE3 H 1 2.025 0.000 . . . . . . . . . . 4622 1 115 . 1 1 18 18 SER N N 15 118.578 0.019 . . . . . . . . . . 4622 1 116 . 1 1 18 18 SER H H 1 8.379 0.000 . . . . . . . . . . 4622 1 117 . 1 1 18 18 SER CA C 13 56.915 0.000 . . . . . . . . . . 4622 1 118 . 1 1 18 18 SER HA H 1 4.658 0.000 . . . . . . . . . . 4622 1 119 . 1 1 18 18 SER CB C 13 62.928 0.042 . . . . . . . . . . 4622 1 120 . 1 1 18 18 SER HB2 H 1 4.053 0.001 . . . . . . . . . . 4622 1 121 . 1 1 18 18 SER HB3 H 1 4.286 0.001 . . . . . . . . . . 4622 1 122 . 1 1 19 19 PRO CD C 13 49.981 0.045 . . . . . . . . . . 4622 1 123 . 1 1 19 19 PRO CA C 13 66.413 0.028 . . . . . . . . . . 4622 1 124 . 1 1 19 19 PRO HA H 1 4.248 0.000 . . . . . . . . . . 4622 1 125 . 1 1 19 19 PRO CB C 13 31.700 0.055 . . . . . . . . . . 4622 1 126 . 1 1 19 19 PRO HB2 H 1 1.925 0.002 . . . . . . . . . . 4622 1 127 . 1 1 19 19 PRO HB3 H 1 2.258 0.002 . . . . . . . . . . 4622 1 128 . 1 1 19 19 PRO CG C 13 27.771 0.049 . . . . . . . . . . 4622 1 129 . 1 1 19 19 PRO HG2 H 1 1.932 0.000 . . . . . . . . . . 4622 1 130 . 1 1 19 19 PRO HG3 H 1 2.019 0.001 . . . . . . . . . . 4622 1 131 . 1 1 19 19 PRO HD2 H 1 3.482 0.002 . . . . . . . . . . 4622 1 132 . 1 1 19 19 PRO HD3 H 1 3.563 0.001 . . . . . . . . . . 4622 1 133 . 1 1 20 20 LYS N N 15 116.455 0.014 . . . . . . . . . . 4622 1 134 . 1 1 20 20 LYS H H 1 8.166 0.000 . . . . . . . . . . 4622 1 135 . 1 1 20 20 LYS CA C 13 59.351 0.026 . . . . . . . . . . 4622 1 136 . 1 1 20 20 LYS HA H 1 4.093 0.001 . . . . . . . . . . 4622 1 137 . 1 1 20 20 LYS CB C 13 32.420 0.008 . . . . . . . . . . 4622 1 138 . 1 1 20 20 LYS HB2 H 1 1.754 0.001 . . . . . . . . . . 4622 1 139 . 1 1 20 20 LYS HB3 H 1 1.898 0.004 . . . . . . . . . . 4622 1 140 . 1 1 20 20 LYS CG C 13 25.039 0.038 . . . . . . . . . . 4622 1 141 . 1 1 20 20 LYS HG2 H 1 1.525 0.003 . . . . . . . . . . 4622 1 142 . 1 1 20 20 LYS HG3 H 1 1.407 0.003 . . . . . . . . . . 4622 1 143 . 1 1 20 20 LYS CD C 13 29.123 0.038 . . . . . . . . . . 4622 1 144 . 1 1 20 20 LYS HD2 H 1 1.698 0.004 . . . . . . . . . . 4622 1 145 . 1 1 20 20 LYS CE C 13 42.053 0.032 . . . . . . . . . . 4622 1 146 . 1 1 20 20 LYS HE2 H 1 2.990 0.002 . . . . . . . . . . 4622 1 147 . 1 1 21 21 ALA N N 15 123.319 0.019 . . . . . . . . . . 4622 1 148 . 1 1 21 21 ALA H H 1 7.653 0.001 . . . . . . . . . . 4622 1 149 . 1 1 21 21 ALA CA C 13 54.795 0.034 . . . . . . . . . . 4622 1 150 . 1 1 21 21 ALA HA H 1 4.168 0.000 . . . . . . . . . . 4622 1 151 . 1 1 21 21 ALA CB C 13 18.475 0.037 . . . . . . . . . . 4622 1 152 . 1 1 21 21 ALA HB1 H 1 1.496 0.001 . . . . . . . . . . 4622 1 153 . 1 1 21 21 ALA HB2 H 1 1.496 0.001 . . . . . . . . . . 4622 1 154 . 1 1 21 21 ALA HB3 H 1 1.496 0.001 . . . . . . . . . . 4622 1 155 . 1 1 22 22 LEU N N 15 120.869 0.020 . . . . . . . . . . 4622 1 156 . 1 1 22 22 LEU H H 1 8.561 0.001 . . . . . . . . . . 4622 1 157 . 1 1 22 22 LEU CA C 13 58.090 0.048 . . . . . . . . . . 4622 1 158 . 1 1 22 22 LEU HA H 1 4.077 0.001 . . . . . . . . . . 4622 1 159 . 1 1 22 22 LEU CB C 13 42.545 0.007 . . . . . . . . . . 4622 1 160 . 1 1 22 22 LEU HB2 H 1 1.957 0.001 . . . . . . . . . . 4622 1 161 . 1 1 22 22 LEU CG C 13 24.939 0.011 . . . . . . . . . . 4622 1 162 . 1 1 22 22 LEU HG H 1 1.497 0.000 . . . . . . . . . . 4622 1 163 . 1 1 22 22 LEU CD1 C 13 24.337 0.055 . . . . . . . . . . 4622 1 164 . 1 1 22 22 LEU HD11 H 1 0.859 0.001 . . . . . . . . . . 4622 1 165 . 1 1 22 22 LEU HD12 H 1 0.859 0.001 . . . . . . . . . . 4622 1 166 . 1 1 22 22 LEU HD13 H 1 0.859 0.001 . . . . . . . . . . 4622 1 167 . 1 1 22 22 LEU CD2 C 13 24.615 0.061 . . . . . . . . . . 4622 1 168 . 1 1 22 22 LEU HD21 H 1 0.925 0.001 . . . . . . . . . . 4622 1 169 . 1 1 22 22 LEU HD22 H 1 0.925 0.001 . . . . . . . . . . 4622 1 170 . 1 1 22 22 LEU HD23 H 1 0.925 0.001 . . . . . . . . . . 4622 1 171 . 1 1 23 23 GLN N N 15 117.869 0.001 . . . . . . . . . . 4622 1 172 . 1 1 23 23 GLN H H 1 8.352 0.001 . . . . . . . . . . 4622 1 173 . 1 1 23 23 GLN CA C 13 59.105 0.021 . . . . . . . . . . 4622 1 174 . 1 1 23 23 GLN HA H 1 3.577 0.005 . . . . . . . . . . 4622 1 175 . 1 1 23 23 GLN CB C 13 28.546 0.000 . . . . . . . . . . 4622 1 176 . 1 1 23 23 GLN HB2 H 1 2.061 0.003 . . . . . . . . . . 4622 1 177 . 1 1 23 23 GLN CG C 13 34.077 0.000 . . . . . . . . . . 4622 1 178 . 1 1 23 23 GLN HG2 H 1 2.136 0.000 . . . . . . . . . . 4622 1 179 . 1 1 23 23 GLN HG3 H 1 2.093 0.000 . . . . . . . . . . 4622 1 180 . 1 1 23 23 GLN NE2 N 15 111.347 0.017 . . . . . . . . . . 4622 1 181 . 1 1 23 23 GLN HE21 H 1 6.805 0.001 . . . . . . . . . . 4622 1 182 . 1 1 23 23 GLN HE22 H 1 6.897 0.000 . . . . . . . . . . 4622 1 183 . 1 1 24 24 GLN N N 15 118.748 0.004 . . . . . . . . . . 4622 1 184 . 1 1 24 24 GLN H H 1 7.788 0.001 . . . . . . . . . . 4622 1 185 . 1 1 24 24 GLN CA C 13 59.075 0.047 . . . . . . . . . . 4622 1 186 . 1 1 24 24 GLN HA H 1 4.085 0.000 . . . . . . . . . . 4622 1 187 . 1 1 24 24 GLN CB C 13 28.288 0.040 . . . . . . . . . . 4622 1 188 . 1 1 24 24 GLN HB2 H 1 2.220 0.001 . . . . . . . . . . 4622 1 189 . 1 1 24 24 GLN HB3 H 1 2.138 0.000 . . . . . . . . . . 4622 1 190 . 1 1 24 24 GLN CG C 13 33.767 0.030 . . . . . . . . . . 4622 1 191 . 1 1 24 24 GLN HG2 H 1 2.510 0.001 . . . . . . . . . . 4622 1 192 . 1 1 24 24 GLN HG3 H 1 2.427 0.003 . . . . . . . . . . 4622 1 193 . 1 1 24 24 GLN NE2 N 15 111.871 0.017 . . . . . . . . . . 4622 1 194 . 1 1 24 24 GLN HE21 H 1 6.871 0.001 . . . . . . . . . . 4622 1 195 . 1 1 24 24 GLN HE22 H 1 7.700 0.001 . . . . . . . . . . 4622 1 196 . 1 1 25 25 LYS N N 15 121.562 0.013 . . . . . . . . . . 4622 1 197 . 1 1 25 25 LYS H H 1 7.943 0.001 . . . . . . . . . . 4622 1 198 . 1 1 25 25 LYS CA C 13 58.276 0.000 . . . . . . . . . . 4622 1 199 . 1 1 25 25 LYS HA H 1 4.154 0.000 . . . . . . . . . . 4622 1 200 . 1 1 25 25 LYS CB C 13 31.649 0.016 . . . . . . . . . . 4622 1 201 . 1 1 25 25 LYS HB2 H 1 2.022 0.001 . . . . . . . . . . 4622 1 202 . 1 1 25 25 LYS CG C 13 24.773 0.045 . . . . . . . . . . 4622 1 203 . 1 1 25 25 LYS HG2 H 1 1.490 0.002 . . . . . . . . . . 4622 1 204 . 1 1 25 25 LYS CD C 13 28.316 0.024 . . . . . . . . . . 4622 1 205 . 1 1 25 25 LYS HD2 H 1 1.741 0.000 . . . . . . . . . . 4622 1 206 . 1 1 25 25 LYS CE C 13 41.834 0.033 . . . . . . . . . . 4622 1 207 . 1 1 25 25 LYS HE2 H 1 2.828 0.002 . . . . . . . . . . 4622 1 208 . 1 1 26 26 ILE N N 15 119.981 0.000 . . . . . . . . . . 4622 1 209 . 1 1 26 26 ILE H H 1 8.481 0.000 . . . . . . . . . . 4622 1 210 . 1 1 26 26 ILE CA C 13 65.857 0.017 . . . . . . . . . . 4622 1 211 . 1 1 26 26 ILE HA H 1 3.474 0.000 . . . . . . . . . . 4622 1 212 . 1 1 26 26 ILE CB C 13 38.090 0.049 . . . . . . . . . . 4622 1 213 . 1 1 26 26 ILE HB H 1 1.752 0.001 . . . . . . . . . . 4622 1 214 . 1 1 26 26 ILE CG2 C 13 16.670 0.007 . . . . . . . . . . 4622 1 215 . 1 1 26 26 ILE HG21 H 1 0.772 0.002 . . . . . . . . . . 4622 1 216 . 1 1 26 26 ILE HG22 H 1 0.772 0.002 . . . . . . . . . . 4622 1 217 . 1 1 26 26 ILE HG23 H 1 0.772 0.002 . . . . . . . . . . 4622 1 218 . 1 1 26 26 ILE CG1 C 13 26.807 0.040 . . . . . . . . . . 4622 1 219 . 1 1 26 26 ILE HG12 H 1 1.094 0.001 . . . . . . . . . . 4622 1 220 . 1 1 26 26 ILE CD1 C 13 13.597 0.042 . . . . . . . . . . 4622 1 221 . 1 1 26 26 ILE HD11 H 1 0.569 0.002 . . . . . . . . . . 4622 1 222 . 1 1 26 26 ILE HD12 H 1 0.569 0.002 . . . . . . . . . . 4622 1 223 . 1 1 26 26 ILE HD13 H 1 0.569 0.002 . . . . . . . . . . 4622 1 224 . 1 1 27 27 HIS N N 15 117.694 0.003 . . . . . . . . . . 4622 1 225 . 1 1 27 27 HIS H H 1 7.923 0.001 . . . . . . . . . . 4622 1 226 . 1 1 27 27 HIS CA C 13 59.167 0.054 . . . . . . . . . . 4622 1 227 . 1 1 27 27 HIS HA H 1 4.459 0.004 . . . . . . . . . . 4622 1 228 . 1 1 27 27 HIS CB C 13 29.828 0.049 . . . . . . . . . . 4622 1 229 . 1 1 27 27 HIS HB2 H 1 3.260 0.002 . . . . . . . . . . 4622 1 230 . 1 1 28 28 GLU N N 15 121.034 0.013 . . . . . . . . . . 4622 1 231 . 1 1 28 28 GLU H H 1 8.307 0.000 . . . . . . . . . . 4622 1 232 . 1 1 28 28 GLU CA C 13 59.354 0.019 . . . . . . . . . . 4622 1 233 . 1 1 28 28 GLU HA H 1 3.980 0.004 . . . . . . . . . . 4622 1 234 . 1 1 28 28 GLU CB C 13 29.872 0.014 . . . . . . . . . . 4622 1 235 . 1 1 28 28 GLU HB2 H 1 2.219 0.001 . . . . . . . . . . 4622 1 236 . 1 1 28 28 GLU HB3 H 1 2.287 0.002 . . . . . . . . . . 4622 1 237 . 1 1 28 28 GLU CG C 13 36.233 0.008 . . . . . . . . . . 4622 1 238 . 1 1 28 28 GLU HG2 H 1 2.170 0.001 . . . . . . . . . . 4622 1 239 . 1 1 28 28 GLU HG3 H 1 2.462 0.002 . . . . . . . . . . 4622 1 240 . 1 1 29 29 LEU N N 15 120.866 0.015 . . . . . . . . . . 4622 1 241 . 1 1 29 29 LEU H H 1 8.733 0.001 . . . . . . . . . . 4622 1 242 . 1 1 29 29 LEU CA C 13 58.325 0.011 . . . . . . . . . . 4622 1 243 . 1 1 29 29 LEU HA H 1 4.111 0.000 . . . . . . . . . . 4622 1 244 . 1 1 29 29 LEU CB C 13 41.480 0.001 . . . . . . . . . . 4622 1 245 . 1 1 29 29 LEU HB2 H 1 1.366 0.000 . . . . . . . . . . 4622 1 246 . 1 1 29 29 LEU HB3 H 1 2.044 0.000 . . . . . . . . . . 4622 1 247 . 1 1 29 29 LEU CG C 13 24.676 0.000 . . . . . . . . . . 4622 1 248 . 1 1 29 29 LEU HG H 1 1.272 0.000 . . . . . . . . . . 4622 1 249 . 1 1 29 29 LEU CD1 C 13 25.772 0.053 . . . . . . . . . . 4622 1 250 . 1 1 29 29 LEU HD11 H 1 0.969 0.000 . . . . . . . . . . 4622 1 251 . 1 1 29 29 LEU HD12 H 1 0.969 0.000 . . . . . . . . . . 4622 1 252 . 1 1 29 29 LEU HD13 H 1 0.969 0.000 . . . . . . . . . . 4622 1 253 . 1 1 29 29 LEU CD2 C 13 22.538 0.041 . . . . . . . . . . 4622 1 254 . 1 1 29 29 LEU HD21 H 1 0.906 0.001 . . . . . . . . . . 4622 1 255 . 1 1 29 29 LEU HD22 H 1 0.906 0.001 . . . . . . . . . . 4622 1 256 . 1 1 29 29 LEU HD23 H 1 0.906 0.001 . . . . . . . . . . 4622 1 257 . 1 1 30 30 GLU N N 15 120.512 0.008 . . . . . . . . . . 4622 1 258 . 1 1 30 30 GLU H H 1 8.943 0.000 . . . . . . . . . . 4622 1 259 . 1 1 30 30 GLU CA C 13 60.841 0.014 . . . . . . . . . . 4622 1 260 . 1 1 30 30 GLU HA H 1 3.850 0.000 . . . . . . . . . . 4622 1 261 . 1 1 30 30 GLU CB C 13 29.698 0.000 . . . . . . . . . . 4622 1 262 . 1 1 30 30 GLU HB2 H 1 1.976 0.000 . . . . . . . . . . 4622 1 263 . 1 1 30 30 GLU CG C 13 38.118 0.030 . . . . . . . . . . 4622 1 264 . 1 1 30 30 GLU HG2 H 1 2.179 0.001 . . . . . . . . . . 4622 1 265 . 1 1 30 30 GLU HG3 H 1 2.620 0.001 . . . . . . . . . . 4622 1 266 . 1 1 31 31 GLY N N 15 105.194 0.004 . . . . . . . . . . 4622 1 267 . 1 1 31 31 GLY H H 1 7.627 0.000 . . . . . . . . . . 4622 1 268 . 1 1 31 31 GLY CA C 13 47.265 0.000 . . . . . . . . . . 4622 1 269 . 1 1 31 31 GLY HA3 H 1 3.829 0.000 . . . . . . . . . . 4622 1 270 . 1 1 31 31 GLY HA2 H 1 3.906 0.000 . . . . . . . . . . 4622 1 271 . 1 1 32 32 LEU N N 15 124.382 0.003 . . . . . . . . . . 4622 1 272 . 1 1 32 32 LEU H H 1 7.903 0.000 . . . . . . . . . . 4622 1 273 . 1 1 32 32 LEU CA C 13 57.815 0.007 . . . . . . . . . . 4622 1 274 . 1 1 32 32 LEU HA H 1 4.034 0.000 . . . . . . . . . . 4622 1 275 . 1 1 32 32 LEU CB C 13 42.590 0.023 . . . . . . . . . . 4622 1 276 . 1 1 32 32 LEU HB2 H 1 1.680 0.002 . . . . . . . . . . 4622 1 277 . 1 1 32 32 LEU HB3 H 1 1.856 0.003 . . . . . . . . . . 4622 1 278 . 1 1 32 32 LEU CG C 13 24.408 0.000 . . . . . . . . . . 4622 1 279 . 1 1 32 32 LEU HG H 1 1.217 0.001 . . . . . . . . . . 4622 1 280 . 1 1 32 32 LEU CD1 C 13 23.837 0.051 . . . . . . . . . . 4622 1 281 . 1 1 32 32 LEU HD11 H 1 0.860 0.002 . . . . . . . . . . 4622 1 282 . 1 1 32 32 LEU HD12 H 1 0.860 0.002 . . . . . . . . . . 4622 1 283 . 1 1 32 32 LEU HD13 H 1 0.860 0.002 . . . . . . . . . . 4622 1 284 . 1 1 32 32 LEU CD2 C 13 23.326 0.064 . . . . . . . . . . 4622 1 285 . 1 1 32 32 LEU HD21 H 1 0.877 0.000 . . . . . . . . . . 4622 1 286 . 1 1 32 32 LEU HD22 H 1 0.877 0.000 . . . . . . . . . . 4622 1 287 . 1 1 32 32 LEU HD23 H 1 0.877 0.000 . . . . . . . . . . 4622 1 288 . 1 1 33 33 MET N N 15 119.986 0.015 . . . . . . . . . . 4622 1 289 . 1 1 33 33 MET H H 1 9.033 0.000 . . . . . . . . . . 4622 1 290 . 1 1 33 33 MET CA C 13 60.822 0.000 . . . . . . . . . . 4622 1 291 . 1 1 33 33 MET HA H 1 3.753 0.000 . . . . . . . . . . 4622 1 292 . 1 1 33 33 MET CB C 13 33.488 0.000 . . . . . . . . . . 4622 1 293 . 1 1 33 33 MET HB2 H 1 2.002 0.000 . . . . . . . . . . 4622 1 294 . 1 1 33 33 MET CG C 13 30.905 0.000 . . . . . . . . . . 4622 1 295 . 1 1 33 33 MET HG2 H 1 2.491 0.000 . . . . . . . . . . 4622 1 296 . 1 1 33 33 MET HG3 H 1 2.639 0.000 . . . . . . . . . . 4622 1 297 . 1 1 33 33 MET CE C 13 17.403 0.046 . . . . . . . . . . 4622 1 298 . 1 1 33 33 MET HE1 H 1 2.273 0.001 . . . . . . . . . . 4622 1 299 . 1 1 33 33 MET HE2 H 1 2.273 0.001 . . . . . . . . . . 4622 1 300 . 1 1 33 33 MET HE3 H 1 2.273 0.001 . . . . . . . . . . 4622 1 301 . 1 1 34 34 MET N N 15 114.876 0.001 . . . . . . . . . . 4622 1 302 . 1 1 34 34 MET H H 1 7.777 0.001 . . . . . . . . . . 4622 1 303 . 1 1 34 34 MET CA C 13 57.356 0.056 . . . . . . . . . . 4622 1 304 . 1 1 34 34 MET HA H 1 4.444 0.002 . . . . . . . . . . 4622 1 305 . 1 1 34 34 MET CB C 13 30.945 0.000 . . . . . . . . . . 4622 1 306 . 1 1 34 34 MET HB2 H 1 2.216 0.000 . . . . . . . . . . 4622 1 307 . 1 1 34 34 MET CG C 13 32.159 0.021 . . . . . . . . . . 4622 1 308 . 1 1 34 34 MET HG2 H 1 2.820 0.003 . . . . . . . . . . 4622 1 309 . 1 1 34 34 MET CE C 13 16.669 0.024 . . . . . . . . . . 4622 1 310 . 1 1 34 34 MET HE1 H 1 2.160 0.001 . . . . . . . . . . 4622 1 311 . 1 1 34 34 MET HE2 H 1 2.160 0.001 . . . . . . . . . . 4622 1 312 . 1 1 34 34 MET HE3 H 1 2.160 0.001 . . . . . . . . . . 4622 1 313 . 1 1 35 35 GLN N N 15 122.270 0.001 . . . . . . . . . . 4622 1 314 . 1 1 35 35 GLN H H 1 8.032 0.001 . . . . . . . . . . 4622 1 315 . 1 1 35 35 GLN CA C 13 59.081 0.008 . . . . . . . . . . 4622 1 316 . 1 1 35 35 GLN HA H 1 3.993 0.007 . . . . . . . . . . 4622 1 317 . 1 1 35 35 GLN CB C 13 28.624 0.023 . . . . . . . . . . 4622 1 318 . 1 1 35 35 GLN HB2 H 1 2.057 0.001 . . . . . . . . . . 4622 1 319 . 1 1 35 35 GLN CG C 13 33.928 0.015 . . . . . . . . . . 4622 1 320 . 1 1 35 35 GLN HG2 H 1 2.260 0.000 . . . . . . . . . . 4622 1 321 . 1 1 35 35 GLN HG3 H 1 2.145 0.000 . . . . . . . . . . 4622 1 322 . 1 1 35 35 GLN NE2 N 15 111.372 0.029 . . . . . . . . . . 4622 1 323 . 1 1 35 35 GLN HE21 H 1 6.719 0.000 . . . . . . . . . . 4622 1 324 . 1 1 35 35 GLN HE22 H 1 7.268 0.000 . . . . . . . . . . 4622 1 325 . 1 1 36 36 HIS N N 15 117.168 0.010 . . . . . . . . . . 4622 1 326 . 1 1 36 36 HIS H H 1 8.403 0.000 . . . . . . . . . . 4622 1 327 . 1 1 36 36 HIS CA C 13 59.703 0.000 . . . . . . . . . . 4622 1 328 . 1 1 36 36 HIS HA H 1 4.453 0.005 . . . . . . . . . . 4622 1 329 . 1 1 36 36 HIS CB C 13 27.922 0.000 . . . . . . . . . . 4622 1 330 . 1 1 36 36 HIS HB2 H 1 2.966 0.000 . . . . . . . . . . 4622 1 331 . 1 1 36 36 HIS HB3 H 1 2.998 0.000 . . . . . . . . . . 4622 1 332 . 1 1 37 37 ALA N N 15 121.747 0.015 . . . . . . . . . . 4622 1 333 . 1 1 37 37 ALA H H 1 8.453 0.001 . . . . . . . . . . 4622 1 334 . 1 1 37 37 ALA CA C 13 55.798 0.052 . . . . . . . . . . 4622 1 335 . 1 1 37 37 ALA HA H 1 3.631 0.010 . . . . . . . . . . 4622 1 336 . 1 1 37 37 ALA CB C 13 18.694 0.027 . . . . . . . . . . 4622 1 337 . 1 1 37 37 ALA HB1 H 1 1.693 0.002 . . . . . . . . . . 4622 1 338 . 1 1 37 37 ALA HB2 H 1 1.693 0.002 . . . . . . . . . . 4622 1 339 . 1 1 37 37 ALA HB3 H 1 1.693 0.002 . . . . . . . . . . 4622 1 340 . 1 1 38 38 GLN N N 15 118.579 0.018 . . . . . . . . . . 4622 1 341 . 1 1 38 38 GLN H H 1 8.306 0.002 . . . . . . . . . . 4622 1 342 . 1 1 38 38 GLN CA C 13 58.534 0.036 . . . . . . . . . . 4622 1 343 . 1 1 38 38 GLN HA H 1 3.987 0.000 . . . . . . . . . . 4622 1 344 . 1 1 38 38 GLN CB C 13 28.354 0.001 . . . . . . . . . . 4622 1 345 . 1 1 38 38 GLN HB2 H 1 2.210 0.002 . . . . . . . . . . 4622 1 346 . 1 1 38 38 GLN HB3 H 1 2.124 0.001 . . . . . . . . . . 4622 1 347 . 1 1 38 38 GLN CG C 13 34.019 0.042 . . . . . . . . . . 4622 1 348 . 1 1 38 38 GLN HG2 H 1 2.491 0.001 . . . . . . . . . . 4622 1 349 . 1 1 38 38 GLN NE2 N 15 111.011 0.013 . . . . . . . . . . 4622 1 350 . 1 1 38 38 GLN HE21 H 1 6.812 0.000 . . . . . . . . . . 4622 1 351 . 1 1 38 38 GLN HE22 H 1 7.436 0.003 . . . . . . . . . . 4622 1 352 . 1 1 39 39 ASN N N 15 115.761 0.018 . . . . . . . . . . 4622 1 353 . 1 1 39 39 ASN H H 1 7.259 0.001 . . . . . . . . . . 4622 1 354 . 1 1 39 39 ASN CA C 13 52.699 0.000 . . . . . . . . . . 4622 1 355 . 1 1 39 39 ASN HA H 1 4.706 0.000 . . . . . . . . . . 4622 1 356 . 1 1 39 39 ASN CB C 13 38.909 0.006 . . . . . . . . . . 4622 1 357 . 1 1 39 39 ASN HB2 H 1 2.558 0.002 . . . . . . . . . . 4622 1 358 . 1 1 39 39 ASN HB3 H 1 2.946 0.001 . . . . . . . . . . 4622 1 359 . 1 1 39 39 ASN ND2 N 15 112.414 0.007 . . . . . . . . . . 4622 1 360 . 1 1 39 39 ASN HD21 H 1 6.852 0.000 . . . . . . . . . . 4622 1 361 . 1 1 39 39 ASN HD22 H 1 7.452 0.000 . . . . . . . . . . 4622 1 362 . 1 1 40 40 LEU N N 15 113.991 0.017 . . . . . . . . . . 4622 1 363 . 1 1 40 40 LEU H H 1 7.613 0.000 . . . . . . . . . . 4622 1 364 . 1 1 40 40 LEU CA C 13 55.715 0.031 . . . . . . . . . . 4622 1 365 . 1 1 40 40 LEU HA H 1 2.457 0.001 . . . . . . . . . . 4622 1 366 . 1 1 40 40 LEU CB C 13 37.803 0.000 . . . . . . . . . . 4622 1 367 . 1 1 40 40 LEU HB2 H 1 2.108 0.000 . . . . . . . . . . 4622 1 368 . 1 1 40 40 LEU CG C 13 23.402 0.040 . . . . . . . . . . 4622 1 369 . 1 1 40 40 LEU HG H 1 1.000 0.001 . . . . . . . . . . 4622 1 370 . 1 1 40 40 LEU CD1 C 13 25.445 0.011 . . . . . . . . . . 4622 1 371 . 1 1 40 40 LEU HD11 H 1 0.854 0.000 . . . . . . . . . . 4622 1 372 . 1 1 40 40 LEU HD12 H 1 0.854 0.000 . . . . . . . . . . 4622 1 373 . 1 1 40 40 LEU HD13 H 1 0.854 0.000 . . . . . . . . . . 4622 1 374 . 1 1 41 41 GLU N N 15 123.683 0.012 . . . . . . . . . . 4622 1 375 . 1 1 41 41 GLU H H 1 8.137 0.001 . . . . . . . . . . 4622 1 376 . 1 1 41 41 GLU CA C 13 53.466 0.036 . . . . . . . . . . 4622 1 377 . 1 1 41 41 GLU HA H 1 4.450 0.007 . . . . . . . . . . 4622 1 378 . 1 1 41 41 GLU CB C 13 26.238 0.000 . . . . . . . . . . 4622 1 379 . 1 1 41 41 GLU HB2 H 1 2.171 0.000 . . . . . . . . . . 4622 1 380 . 1 1 41 41 GLU CG C 13 35.210 0.000 . . . . . . . . . . 4622 1 381 . 1 1 41 41 GLU HG2 H 1 2.186 0.000 . . . . . . . . . . 4622 1 382 . 1 1 41 41 GLU HG3 H 1 2.110 0.000 . . . . . . . . . . 4622 1 383 . 1 1 42 42 PHE N N 15 118.398 0.003 . . . . . . . . . . 4622 1 384 . 1 1 42 42 PHE H H 1 6.904 0.000 . . . . . . . . . . 4622 1 385 . 1 1 42 42 PHE CA C 13 60.201 0.054 . . . . . . . . . . 4622 1 386 . 1 1 42 42 PHE HA H 1 3.948 0.010 . . . . . . . . . . 4622 1 387 . 1 1 42 42 PHE CB C 13 39.474 0.041 . . . . . . . . . . 4622 1 388 . 1 1 42 42 PHE HB2 H 1 3.035 0.002 . . . . . . . . . . 4622 1 389 . 1 1 42 42 PHE HB3 H 1 3.234 0.001 . . . . . . . . . . 4622 1 390 . 1 1 42 42 PHE CD1 C 13 131.485 0.000 . . . . . . . . . . 4622 1 391 . 1 1 42 42 PHE HD1 H 1 7.440 0.000 . . . . . . . . . . 4622 1 392 . 1 1 42 42 PHE CE1 C 13 132.816 0.000 . . . . . . . . . . 4622 1 393 . 1 1 42 42 PHE HE1 H 1 7.659 0.000 . . . . . . . . . . 4622 1 394 . 1 1 42 42 PHE CZ C 13 129.946 0.000 . . . . . . . . . . 4622 1 395 . 1 1 42 42 PHE HZ H 1 7.006 0.000 . . . . . . . . . . 4622 1 396 . 1 1 43 43 GLU N N 15 124.030 0.002 . . . . . . . . . . 4622 1 397 . 1 1 43 43 GLU H H 1 10.355 0.002 . . . . . . . . . . 4622 1 398 . 1 1 43 43 GLU CA C 13 61.475 0.032 . . . . . . . . . . 4622 1 399 . 1 1 43 43 GLU HA H 1 3.931 0.000 . . . . . . . . . . 4622 1 400 . 1 1 43 43 GLU CB C 13 27.035 0.049 . . . . . . . . . . 4622 1 401 . 1 1 43 43 GLU HB2 H 1 1.694 0.001 . . . . . . . . . . 4622 1 402 . 1 1 43 43 GLU CG C 13 37.476 0.000 . . . . . . . . . . 4622 1 403 . 1 1 43 43 GLU HG2 H 1 2.240 0.000 . . . . . . . . . . 4622 1 404 . 1 1 43 43 GLU HG3 H 1 2.659 0.000 . . . . . . . . . . 4622 1 405 . 1 1 44 44 GLU N N 15 122.089 0.016 . . . . . . . . . . 4622 1 406 . 1 1 44 44 GLU H H 1 8.748 0.001 . . . . . . . . . . 4622 1 407 . 1 1 44 44 GLU CA C 13 59.938 0.049 . . . . . . . . . . 4622 1 408 . 1 1 44 44 GLU HA H 1 3.724 0.000 . . . . . . . . . . 4622 1 409 . 1 1 44 44 GLU CB C 13 27.026 0.058 . . . . . . . . . . 4622 1 410 . 1 1 44 44 GLU HB2 H 1 1.875 0.001 . . . . . . . . . . 4622 1 411 . 1 1 44 44 GLU CG C 13 37.160 0.057 . . . . . . . . . . 4622 1 412 . 1 1 44 44 GLU HG2 H 1 2.027 0.001 . . . . . . . . . . 4622 1 413 . 1 1 44 44 GLU HG3 H 1 1.940 0.000 . . . . . . . . . . 4622 1 414 . 1 1 45 45 ALA N N 15 120.505 0.018 . . . . . . . . . . 4622 1 415 . 1 1 45 45 ALA H H 1 7.835 0.000 . . . . . . . . . . 4622 1 416 . 1 1 45 45 ALA CA C 13 55.735 0.039 . . . . . . . . . . 4622 1 417 . 1 1 45 45 ALA HA H 1 3.641 0.013 . . . . . . . . . . 4622 1 418 . 1 1 45 45 ALA CB C 13 15.647 0.026 . . . . . . . . . . 4622 1 419 . 1 1 45 45 ALA HB1 H 1 0.470 0.000 . . . . . . . . . . 4622 1 420 . 1 1 45 45 ALA HB2 H 1 0.470 0.000 . . . . . . . . . . 4622 1 421 . 1 1 45 45 ALA HB3 H 1 0.470 0.000 . . . . . . . . . . 4622 1 422 . 1 1 46 46 ALA N N 15 119.977 0.015 . . . . . . . . . . 4622 1 423 . 1 1 46 46 ALA H H 1 8.087 0.001 . . . . . . . . . . 4622 1 424 . 1 1 46 46 ALA CA C 13 55.486 0.036 . . . . . . . . . . 4622 1 425 . 1 1 46 46 ALA HA H 1 3.986 0.003 . . . . . . . . . . 4622 1 426 . 1 1 46 46 ALA CB C 13 17.955 0.021 . . . . . . . . . . 4622 1 427 . 1 1 46 46 ALA HB1 H 1 1.592 0.003 . . . . . . . . . . 4622 1 428 . 1 1 46 46 ALA HB2 H 1 1.592 0.003 . . . . . . . . . . 4622 1 429 . 1 1 46 46 ALA HB3 H 1 1.592 0.003 . . . . . . . . . . 4622 1 430 . 1 1 47 47 GLN N N 15 116.110 0.006 . . . . . . . . . . 4622 1 431 . 1 1 47 47 GLN H H 1 7.258 0.001 . . . . . . . . . . 4622 1 432 . 1 1 47 47 GLN CA C 13 59.052 0.060 . . . . . . . . . . 4622 1 433 . 1 1 47 47 GLN HA H 1 4.115 0.000 . . . . . . . . . . 4622 1 434 . 1 1 47 47 GLN CB C 13 28.338 0.023 . . . . . . . . . . 4622 1 435 . 1 1 47 47 GLN HB2 H 1 2.154 0.001 . . . . . . . . . . 4622 1 436 . 1 1 47 47 GLN CG C 13 33.768 0.038 . . . . . . . . . . 4622 1 437 . 1 1 47 47 GLN HG2 H 1 2.389 0.001 . . . . . . . . . . 4622 1 438 . 1 1 47 47 GLN HG3 H 1 2.518 0.001 . . . . . . . . . . 4622 1 439 . 1 1 47 47 GLN NE2 N 15 111.190 0.016 . . . . . . . . . . 4622 1 440 . 1 1 47 47 GLN HE21 H 1 6.807 0.001 . . . . . . . . . . 4622 1 441 . 1 1 47 47 GLN HE22 H 1 7.383 0.001 . . . . . . . . . . 4622 1 442 . 1 1 48 48 ILE N N 15 119.978 0.011 . . . . . . . . . . 4622 1 443 . 1 1 48 48 ILE H H 1 7.803 0.001 . . . . . . . . . . 4622 1 444 . 1 1 48 48 ILE CA C 13 64.241 0.000 . . . . . . . . . . 4622 1 445 . 1 1 48 48 ILE HA H 1 3.801 0.002 . . . . . . . . . . 4622 1 446 . 1 1 48 48 ILE CB C 13 37.153 0.050 . . . . . . . . . . 4622 1 447 . 1 1 48 48 ILE HB H 1 1.818 0.001 . . . . . . . . . . 4622 1 448 . 1 1 48 48 ILE CG2 C 13 20.899 0.083 . . . . . . . . . . 4622 1 449 . 1 1 48 48 ILE HG21 H 1 1.137 0.002 . . . . . . . . . . 4622 1 450 . 1 1 48 48 ILE HG22 H 1 1.137 0.002 . . . . . . . . . . 4622 1 451 . 1 1 48 48 ILE HG23 H 1 1.137 0.002 . . . . . . . . . . 4622 1 452 . 1 1 48 48 ILE CG1 C 13 28.923 0.000 . . . . . . . . . . 4622 1 453 . 1 1 48 48 ILE HG12 H 1 1.136 0.000 . . . . . . . . . . 4622 1 454 . 1 1 48 48 ILE CD1 C 13 12.752 0.024 . . . . . . . . . . 4622 1 455 . 1 1 48 48 ILE HD11 H 1 0.887 0.001 . . . . . . . . . . 4622 1 456 . 1 1 48 48 ILE HD12 H 1 0.887 0.001 . . . . . . . . . . 4622 1 457 . 1 1 48 48 ILE HD13 H 1 0.887 0.001 . . . . . . . . . . 4622 1 458 . 1 1 49 49 ARG N N 15 122.799 0.002 . . . . . . . . . . 4622 1 459 . 1 1 49 49 ARG H H 1 8.864 0.000 . . . . . . . . . . 4622 1 460 . 1 1 49 49 ARG CA C 13 59.849 0.000 . . . . . . . . . . 4622 1 461 . 1 1 49 49 ARG HA H 1 4.099 0.000 . . . . . . . . . . 4622 1 462 . 1 1 49 49 ARG CB C 13 29.810 0.000 . . . . . . . . . . 4622 1 463 . 1 1 49 49 ARG HB2 H 1 2.080 0.000 . . . . . . . . . . 4622 1 464 . 1 1 49 49 ARG CG C 13 25.758 0.000 . . . . . . . . . . 4622 1 465 . 1 1 49 49 ARG HG2 H 1 1.999 0.000 . . . . . . . . . . 4622 1 466 . 1 1 49 49 ARG CD C 13 43.735 0.003 . . . . . . . . . . 4622 1 467 . 1 1 49 49 ARG HD2 H 1 3.380 0.000 . . . . . . . . . . 4622 1 468 . 1 1 49 49 ARG HD3 H 1 3.612 0.000 . . . . . . . . . . 4622 1 469 . 1 1 49 49 ARG NE N 15 109.773 0.005 . . . . . . . . . . 4622 1 470 . 1 1 49 49 ARG HE H 1 6.745 0.000 . . . . . . . . . . 4622 1 471 . 1 1 50 50 ASP N N 15 120.148 0.021 . . . . . . . . . . 4622 1 472 . 1 1 50 50 ASP H H 1 8.107 0.002 . . . . . . . . . . 4622 1 473 . 1 1 50 50 ASP CA C 13 57.564 0.000 . . . . . . . . . . 4622 1 474 . 1 1 50 50 ASP HA H 1 4.605 0.002 . . . . . . . . . . 4622 1 475 . 1 1 50 50 ASP CB C 13 39.382 0.000 . . . . . . . . . . 4622 1 476 . 1 1 50 50 ASP HB2 H 1 2.814 0.000 . . . . . . . . . . 4622 1 477 . 1 1 50 50 ASP HB3 H 1 2.869 0.000 . . . . . . . . . . 4622 1 478 . 1 1 51 51 GLN N N 15 123.146 0.014 . . . . . . . . . . 4622 1 479 . 1 1 51 51 GLN H H 1 7.931 0.000 . . . . . . . . . . 4622 1 480 . 1 1 51 51 GLN CA C 13 59.288 0.043 . . . . . . . . . . 4622 1 481 . 1 1 51 51 GLN HA H 1 4.198 0.000 . . . . . . . . . . 4622 1 482 . 1 1 51 51 GLN CB C 13 28.867 0.040 . . . . . . . . . . 4622 1 483 . 1 1 51 51 GLN HB2 H 1 2.325 0.002 . . . . . . . . . . 4622 1 484 . 1 1 51 51 GLN CG C 13 34.023 0.059 . . . . . . . . . . 4622 1 485 . 1 1 51 51 GLN HG2 H 1 2.592 0.001 . . . . . . . . . . 4622 1 486 . 1 1 51 51 GLN HG3 H 1 2.327 0.001 . . . . . . . . . . 4622 1 487 . 1 1 51 51 GLN NE2 N 15 109.065 0.002 . . . . . . . . . . 4622 1 488 . 1 1 51 51 GLN HE21 H 1 6.746 0.000 . . . . . . . . . . 4622 1 489 . 1 1 51 51 GLN HE22 H 1 7.265 0.000 . . . . . . . . . . 4622 1 490 . 1 1 52 52 LEU N N 15 121.917 0.003 . . . . . . . . . . 4622 1 491 . 1 1 52 52 LEU H H 1 9.153 0.001 . . . . . . . . . . 4622 1 492 . 1 1 52 52 LEU CA C 13 58.395 0.059 . . . . . . . . . . 4622 1 493 . 1 1 52 52 LEU HA H 1 3.965 0.005 . . . . . . . . . . 4622 1 494 . 1 1 52 52 LEU CB C 13 42.582 0.042 . . . . . . . . . . 4622 1 495 . 1 1 52 52 LEU HB2 H 1 2.085 0.000 . . . . . . . . . . 4622 1 496 . 1 1 52 52 LEU CG C 13 26.962 0.066 . . . . . . . . . . 4622 1 497 . 1 1 52 52 LEU HG H 1 1.096 0.001 . . . . . . . . . . 4622 1 498 . 1 1 52 52 LEU CD1 C 13 26.279 0.053 . . . . . . . . . . 4622 1 499 . 1 1 52 52 LEU HD11 H 1 1.026 0.001 . . . . . . . . . . 4622 1 500 . 1 1 52 52 LEU HD12 H 1 1.026 0.001 . . . . . . . . . . 4622 1 501 . 1 1 52 52 LEU HD13 H 1 1.026 0.001 . . . . . . . . . . 4622 1 502 . 1 1 52 52 LEU CD2 C 13 26.066 0.003 . . . . . . . . . . 4622 1 503 . 1 1 52 52 LEU HD21 H 1 0.827 0.002 . . . . . . . . . . 4622 1 504 . 1 1 52 52 LEU HD22 H 1 0.827 0.002 . . . . . . . . . . 4622 1 505 . 1 1 52 52 LEU HD23 H 1 0.827 0.002 . . . . . . . . . . 4622 1 506 . 1 1 53 53 HIS N N 15 118.050 0.018 . . . . . . . . . . 4622 1 507 . 1 1 53 53 HIS H H 1 8.237 0.002 . . . . . . . . . . 4622 1 508 . 1 1 53 53 HIS CA C 13 59.838 0.001 . . . . . . . . . . 4622 1 509 . 1 1 53 53 HIS HA H 1 4.388 0.005 . . . . . . . . . . 4622 1 510 . 1 1 53 53 HIS CB C 13 30.440 0.000 . . . . . . . . . . 4622 1 511 . 1 1 53 53 HIS HB2 H 1 3.345 0.000 . . . . . . . . . . 4622 1 512 . 1 1 54 54 GLN N N 15 116.814 0.003 . . . . . . . . . . 4622 1 513 . 1 1 54 54 GLN H H 1 7.427 0.001 . . . . . . . . . . 4622 1 514 . 1 1 54 54 GLN CA C 13 58.711 0.093 . . . . . . . . . . 4622 1 515 . 1 1 54 54 GLN HA H 1 4.123 0.005 . . . . . . . . . . 4622 1 516 . 1 1 54 54 GLN CB C 13 28.608 0.036 . . . . . . . . . . 4622 1 517 . 1 1 54 54 GLN HB2 H 1 2.272 0.002 . . . . . . . . . . 4622 1 518 . 1 1 54 54 GLN CG C 13 34.001 0.062 . . . . . . . . . . 4622 1 519 . 1 1 54 54 GLN HG2 H 1 2.599 0.001 . . . . . . . . . . 4622 1 520 . 1 1 54 54 GLN HG3 H 1 2.441 0.001 . . . . . . . . . . 4622 1 521 . 1 1 54 54 GLN NE2 N 15 111.199 0.024 . . . . . . . . . . 4622 1 522 . 1 1 54 54 GLN HE21 H 1 6.904 0.001 . . . . . . . . . . 4622 1 523 . 1 1 54 54 GLN HE22 H 1 7.503 0.001 . . . . . . . . . . 4622 1 524 . 1 1 55 55 LEU N N 15 120.149 0.026 . . . . . . . . . . 4622 1 525 . 1 1 55 55 LEU H H 1 8.239 0.001 . . . . . . . . . . 4622 1 526 . 1 1 55 55 LEU CA C 13 58.073 0.016 . . . . . . . . . . 4622 1 527 . 1 1 55 55 LEU HA H 1 4.115 0.003 . . . . . . . . . . 4622 1 528 . 1 1 55 55 LEU CB C 13 42.280 0.048 . . . . . . . . . . 4622 1 529 . 1 1 55 55 LEU HB2 H 1 1.492 0.000 . . . . . . . . . . 4622 1 530 . 1 1 55 55 LEU CG C 13 26.550 0.046 . . . . . . . . . . 4622 1 531 . 1 1 55 55 LEU HG H 1 1.824 0.001 . . . . . . . . . . 4622 1 532 . 1 1 55 55 LEU CD1 C 13 26.701 0.045 . . . . . . . . . . 4622 1 533 . 1 1 55 55 LEU HD11 H 1 0.860 0.001 . . . . . . . . . . 4622 1 534 . 1 1 55 55 LEU HD12 H 1 0.860 0.001 . . . . . . . . . . 4622 1 535 . 1 1 55 55 LEU HD13 H 1 0.860 0.001 . . . . . . . . . . 4622 1 536 . 1 1 55 55 LEU CD2 C 13 23.332 0.058 . . . . . . . . . . 4622 1 537 . 1 1 55 55 LEU HD21 H 1 0.858 0.001 . . . . . . . . . . 4622 1 538 . 1 1 55 55 LEU HD22 H 1 0.858 0.001 . . . . . . . . . . 4622 1 539 . 1 1 55 55 LEU HD23 H 1 0.858 0.001 . . . . . . . . . . 4622 1 540 . 1 1 56 56 ARG N N 15 118.222 0.003 . . . . . . . . . . 4622 1 541 . 1 1 56 56 ARG H H 1 8.671 0.000 . . . . . . . . . . 4622 1 542 . 1 1 56 56 ARG CA C 13 60.382 0.035 . . . . . . . . . . 4622 1 543 . 1 1 56 56 ARG HA H 1 3.993 0.006 . . . . . . . . . . 4622 1 544 . 1 1 56 56 ARG CB C 13 29.721 0.000 . . . . . . . . . . 4622 1 545 . 1 1 56 56 ARG HB2 H 1 1.951 0.000 . . . . . . . . . . 4622 1 546 . 1 1 56 56 ARG CG C 13 29.123 0.047 . . . . . . . . . . 4622 1 547 . 1 1 56 56 ARG HG2 H 1 1.919 0.002 . . . . . . . . . . 4622 1 548 . 1 1 56 56 ARG CD C 13 43.544 0.054 . . . . . . . . . . 4622 1 549 . 1 1 56 56 ARG HD2 H 1 3.194 0.001 . . . . . . . . . . 4622 1 550 . 1 1 56 56 ARG NE N 15 109.691 0.000 . . . . . . . . . . 4622 1 551 . 1 1 56 56 ARG HE H 1 7.361 0.000 . . . . . . . . . . 4622 1 552 . 1 1 57 57 GLU N N 15 117.875 0.019 . . . . . . . . . . 4622 1 553 . 1 1 57 57 GLU H H 1 7.551 0.001 . . . . . . . . . . 4622 1 554 . 1 1 57 57 GLU CA C 13 59.124 0.044 . . . . . . . . . . 4622 1 555 . 1 1 57 57 GLU HA H 1 4.048 0.000 . . . . . . . . . . 4622 1 556 . 1 1 57 57 GLU CB C 13 29.618 0.014 . . . . . . . . . . 4622 1 557 . 1 1 57 57 GLU HB2 H 1 2.096 0.001 . . . . . . . . . . 4622 1 558 . 1 1 57 57 GLU CG C 13 36.537 0.050 . . . . . . . . . . 4622 1 559 . 1 1 57 57 GLU HG2 H 1 2.310 0.000 . . . . . . . . . . 4622 1 560 . 1 1 57 57 GLU HG3 H 1 2.148 0.002 . . . . . . . . . . 4622 1 561 . 1 1 58 58 LEU N N 15 120.156 0.007 . . . . . . . . . . 4622 1 562 . 1 1 58 58 LEU H H 1 7.751 0.000 . . . . . . . . . . 4622 1 563 . 1 1 58 58 LEU CA C 13 57.300 0.000 . . . . . . . . . . 4622 1 564 . 1 1 58 58 LEU HA H 1 4.121 0.000 . . . . . . . . . . 4622 1 565 . 1 1 58 58 LEU CB C 13 42.036 0.018 . . . . . . . . . . 4622 1 566 . 1 1 58 58 LEU HB2 H 1 1.991 0.001 . . . . . . . . . . 4622 1 567 . 1 1 58 58 LEU CG C 13 25.145 0.000 . . . . . . . . . . 4622 1 568 . 1 1 58 58 LEU HG H 1 1.513 0.001 . . . . . . . . . . 4622 1 569 . 1 1 58 58 LEU CD1 C 13 25.507 0.054 . . . . . . . . . . 4622 1 570 . 1 1 58 58 LEU HD11 H 1 0.922 0.001 . . . . . . . . . . 4622 1 571 . 1 1 58 58 LEU HD12 H 1 0.922 0.001 . . . . . . . . . . 4622 1 572 . 1 1 58 58 LEU HD13 H 1 0.922 0.001 . . . . . . . . . . 4622 1 573 . 1 1 58 58 LEU CD2 C 13 23.031 0.020 . . . . . . . . . . 4622 1 574 . 1 1 58 58 LEU HD21 H 1 0.873 0.001 . . . . . . . . . . 4622 1 575 . 1 1 58 58 LEU HD22 H 1 0.873 0.001 . . . . . . . . . . 4622 1 576 . 1 1 58 58 LEU HD23 H 1 0.873 0.001 . . . . . . . . . . 4622 1 577 . 1 1 59 59 PHE N N 15 119.804 0.004 . . . . . . . . . . 4622 1 578 . 1 1 59 59 PHE H H 1 8.365 0.000 . . . . . . . . . . 4622 1 579 . 1 1 59 59 PHE CA C 13 60.431 0.041 . . . . . . . . . . 4622 1 580 . 1 1 59 59 PHE HA H 1 4.208 0.003 . . . . . . . . . . 4622 1 581 . 1 1 59 59 PHE CB C 13 39.685 0.008 . . . . . . . . . . 4622 1 582 . 1 1 59 59 PHE HB2 H 1 3.032 0.001 . . . . . . . . . . 4622 1 583 . 1 1 59 59 PHE HB3 H 1 3.231 0.001 . . . . . . . . . . 4622 1 584 . 1 1 59 59 PHE CD1 C 13 131.577 0.000 . . . . . . . . . . 4622 1 585 . 1 1 59 59 PHE HD1 H 1 7.209 0.001 . . . . . . . . . . 4622 1 586 . 1 1 59 59 PHE CE1 C 13 131.608 0.000 . . . . . . . . . . 4622 1 587 . 1 1 59 59 PHE HE1 H 1 7.327 0.000 . . . . . . . . . . 4622 1 588 . 1 1 59 59 PHE CZ C 13 130.078 0.000 . . . . . . . . . . 4622 1 589 . 1 1 59 59 PHE HZ H 1 7.246 0.000 . . . . . . . . . . 4622 1 590 . 1 1 60 60 ILE N N 15 120.687 0.004 . . . . . . . . . . 4622 1 591 . 1 1 60 60 ILE H H 1 8.091 0.000 . . . . . . . . . . 4622 1 592 . 1 1 60 60 ILE CA C 13 63.417 0.044 . . . . . . . . . . 4622 1 593 . 1 1 60 60 ILE HA H 1 3.707 0.005 . . . . . . . . . . 4622 1 594 . 1 1 60 60 ILE CB C 13 38.360 0.052 . . . . . . . . . . 4622 1 595 . 1 1 60 60 ILE HB H 1 1.919 0.001 . . . . . . . . . . 4622 1 596 . 1 1 60 60 ILE CG2 C 13 17.419 0.030 . . . . . . . . . . 4622 1 597 . 1 1 60 60 ILE HG21 H 1 0.917 0.001 . . . . . . . . . . 4622 1 598 . 1 1 60 60 ILE HG22 H 1 0.917 0.001 . . . . . . . . . . 4622 1 599 . 1 1 60 60 ILE HG23 H 1 0.917 0.001 . . . . . . . . . . 4622 1 600 . 1 1 60 60 ILE CG1 C 13 28.610 0.004 . . . . . . . . . . 4622 1 601 . 1 1 60 60 ILE HG12 H 1 1.278 0.002 . . . . . . . . . . 4622 1 602 . 1 1 60 60 ILE CD1 C 13 13.265 0.030 . . . . . . . . . . 4622 1 603 . 1 1 60 60 ILE HD11 H 1 0.874 0.001 . . . . . . . . . . 4622 1 604 . 1 1 60 60 ILE HD12 H 1 0.874 0.001 . . . . . . . . . . 4622 1 605 . 1 1 60 60 ILE HD13 H 1 0.874 0.001 . . . . . . . . . . 4622 1 606 . 1 1 61 61 ALA N N 15 123.327 0.002 . . . . . . . . . . 4622 1 607 . 1 1 61 61 ALA H H 1 7.707 0.000 . . . . . . . . . . 4622 1 608 . 1 1 61 61 ALA CA C 13 53.375 0.042 . . . . . . . . . . 4622 1 609 . 1 1 61 61 ALA HA H 1 4.195 0.000 . . . . . . . . . . 4622 1 610 . 1 1 61 61 ALA CB C 13 18.731 0.038 . . . . . . . . . . 4622 1 611 . 1 1 61 61 ALA HB1 H 1 1.458 0.002 . . . . . . . . . . 4622 1 612 . 1 1 61 61 ALA HB2 H 1 1.458 0.002 . . . . . . . . . . 4622 1 613 . 1 1 61 61 ALA HB3 H 1 1.458 0.002 . . . . . . . . . . 4622 1 614 . 1 1 62 62 ALA N N 15 121.559 0.020 . . . . . . . . . . 4622 1 615 . 1 1 62 62 ALA H H 1 7.721 0.000 . . . . . . . . . . 4622 1 616 . 1 1 62 62 ALA CA C 13 52.428 0.048 . . . . . . . . . . 4622 1 617 . 1 1 62 62 ALA HA H 1 4.347 0.000 . . . . . . . . . . 4622 1 618 . 1 1 62 62 ALA CB C 13 19.483 0.027 . . . . . . . . . . 4622 1 619 . 1 1 62 62 ALA HB1 H 1 1.381 0.002 . . . . . . . . . . 4622 1 620 . 1 1 62 62 ALA HB2 H 1 1.381 0.002 . . . . . . . . . . 4622 1 621 . 1 1 62 62 ALA HB3 H 1 1.381 0.002 . . . . . . . . . . 4622 1 622 . 1 1 63 63 SER N N 15 120.502 0.021 . . . . . . . . . . 4622 1 623 . 1 1 63 63 SER H H 1 7.523 0.000 . . . . . . . . . . 4622 1 624 . 1 1 63 63 SER CA C 13 60.581 0.028 . . . . . . . . . . 4622 1 625 . 1 1 63 63 SER HA H 1 4.130 0.002 . . . . . . . . . . 4622 1 626 . 1 1 63 63 SER CB C 13 65.042 0.037 . . . . . . . . . . 4622 1 627 . 1 1 63 63 SER HB2 H 1 3.646 0.002 . . . . . . . . . . 4622 1 628 . 1 1 63 63 SER HB3 H 1 3.752 0.004 . . . . . . . . . . 4622 1 stop_ save_