data_5055 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5055 _Entry.Title ; Solution Structure of HI0257, a Bacterial Binding Protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-06-13 _Entry.Accession_date 2001-06-13 _Entry.Last_release_date 2001-10-16 _Entry.Original_release_date 2001-10-16 _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 L. Parsons . . . 5055 2 E. Eisenstein . . . 5055 3 J. Orban . . . 5055 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5055 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 664 5055 '13C chemical shifts' 397 5055 '15N chemical shifts' 112 5055 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 . . 2001-10-16 2001-06-13 original author . 5055 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5055 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11551193 _Citation.Full_citation . _Citation.Title 'Solution Structure of HI0257, a Bacterial Ribosome Binding Protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 40 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 10979 _Citation.Page_last 10986 _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 L. Parsons . . . 5055 1 2 E. Eisenstein . . . 5055 1 3 J. Orban . . . 5055 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DSRNA binding protein' 5055 1 NMR 5055 1 proteome 5055 1 'solution structure' 5055 1 ribosome 5055 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_YfiA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_YfiA _Assembly.Entry_ID 5055 _Assembly.ID 1 _Assembly.Name 'HYPOTHETICAL PROTEIN HI0257' _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 5055 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 HI0257 1 $HI0257 . . . native . . . . . 5055 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'HYPOTHETICAL PROTEIN HI0257' system 5055 1 YfiA abbreviation 5055 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'RNA binding protein' 5055 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HI0257 _Entity.Sf_category entity _Entity.Sf_framecode HI0257 _Entity.Entry_ID 5055 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HI0257 _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 ; GSHMTLNITSKQMDITPAIR EHLEERLAKLGKWQTQLISP HFVLNKVPNGFSVEASIGTP LGNLLASATSDDMYKAINEV EEKLERQLNKLQHKSESRRA DERLKDSFEN ; _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 110 _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 12472 _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 1IMU . "Solution Structure Of Hi0257, A Ribosome Binding Protein" . . . . . 97.27 107 100.00 100.00 2.06e-71 . . . . 5055 1 2 no EMBL CBW28505 . "cold shock protein associated with 30S ribosomal subunit [Haemophilus influenzae 10810]" . . . . . 97.27 107 98.13 100.00 2.74e-70 . . . . 5055 1 3 no EMBL CBY80445 . "putative uncharacterised protein [Haemophilus influenzae F3031]" . . . . . 97.27 107 100.00 100.00 2.06e-71 . . . . 5055 1 4 no EMBL CBY86679 . "Putative uncharacterised protein [Haemophilus influenzae F3047]" . . . . . 97.27 107 100.00 100.00 2.06e-71 . . . . 5055 1 5 no GB AAC21923 . "sigma(54) modulation protein, putative [Haemophilus influenzae Rd KW20]" . . . . . 97.27 107 100.00 100.00 2.06e-71 . . . . 5055 1 6 no GB AAX87316 . "conserved hypothetical protein [Haemophilus influenzae 86-028NP]" . . . . . 97.27 107 100.00 100.00 2.06e-71 . . . . 5055 1 7 no GB ABQ97834 . "hypothetical protein CGSHiEE_01780 [Haemophilus influenzae PittEE]" . . . . . 97.27 107 98.13 100.00 2.74e-70 . . . . 5055 1 8 no GB ABQ99769 . "hypothetical protein CGSHiGG_03980 [Haemophilus influenzae PittGG]" . . . . . 97.27 107 99.07 100.00 5.51e-71 . . . . 5055 1 9 no GB ADO80311 . "Ribosome binding protein Y [Haemophilus influenzae R2866]" . . . . . 97.27 107 100.00 100.00 2.06e-71 . . . . 5055 1 10 no REF NP_438426 . "hypothetical protein HI0257 [Haemophilus influenzae Rd KW20]" . . . . . 97.27 107 100.00 100.00 2.06e-71 . . . . 5055 1 11 no REF WP_005648863 . "ribosome-associated inhibitor A [Haemophilus influenzae]" . . . . . 97.27 107 98.13 100.00 2.74e-70 . . . . 5055 1 12 no REF WP_005653397 . "MULTISPECIES: ribosome-associated inhibitor A [Haemophilus]" . . . . . 97.27 107 100.00 100.00 2.06e-71 . . . . 5055 1 13 no REF WP_005660635 . "ribosome-associated inhibitor A [Haemophilus influenzae]" . . . . . 96.36 107 98.11 100.00 1.83e-69 . . . . 5055 1 14 no REF WP_005689430 . "ribosome-associated inhibitor A [Haemophilus influenzae]" . . . . . 96.36 107 99.06 100.00 8.34e-70 . . . . 5055 1 15 no SP P71346 . "RecName: Full=Ribosome-associated inhibitor A [Haemophilus influenzae Rd KW20]" . . . . . 97.27 107 100.00 100.00 2.06e-71 . . . . 5055 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID HI0257 common 5055 1 HI0257 abbreviation 5055 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 -2 GLY . 5055 1 2 -1 SER . 5055 1 3 0 HIS . 5055 1 4 1 MET . 5055 1 5 2 THR . 5055 1 6 3 LEU . 5055 1 7 4 ASN . 5055 1 8 5 ILE . 5055 1 9 6 THR . 5055 1 10 7 SER . 5055 1 11 8 LYS . 5055 1 12 9 GLN . 5055 1 13 10 MET . 5055 1 14 11 ASP . 5055 1 15 12 ILE . 5055 1 16 13 THR . 5055 1 17 14 PRO . 5055 1 18 15 ALA . 5055 1 19 16 ILE . 5055 1 20 17 ARG . 5055 1 21 18 GLU . 5055 1 22 19 HIS . 5055 1 23 20 LEU . 5055 1 24 21 GLU . 5055 1 25 22 GLU . 5055 1 26 23 ARG . 5055 1 27 24 LEU . 5055 1 28 25 ALA . 5055 1 29 26 LYS . 5055 1 30 27 LEU . 5055 1 31 28 GLY . 5055 1 32 29 LYS . 5055 1 33 30 TRP . 5055 1 34 31 GLN . 5055 1 35 32 THR . 5055 1 36 33 GLN . 5055 1 37 34 LEU . 5055 1 38 35 ILE . 5055 1 39 36 SER . 5055 1 40 37 PRO . 5055 1 41 38 HIS . 5055 1 42 39 PHE . 5055 1 43 40 VAL . 5055 1 44 41 LEU . 5055 1 45 42 ASN . 5055 1 46 43 LYS . 5055 1 47 44 VAL . 5055 1 48 45 PRO . 5055 1 49 46 ASN . 5055 1 50 47 GLY . 5055 1 51 48 PHE . 5055 1 52 49 SER . 5055 1 53 50 VAL . 5055 1 54 51 GLU . 5055 1 55 52 ALA . 5055 1 56 53 SER . 5055 1 57 54 ILE . 5055 1 58 55 GLY . 5055 1 59 56 THR . 5055 1 60 57 PRO . 5055 1 61 58 LEU . 5055 1 62 59 GLY . 5055 1 63 60 ASN . 5055 1 64 61 LEU . 5055 1 65 62 LEU . 5055 1 66 63 ALA . 5055 1 67 64 SER . 5055 1 68 65 ALA . 5055 1 69 66 THR . 5055 1 70 67 SER . 5055 1 71 68 ASP . 5055 1 72 69 ASP . 5055 1 73 70 MET . 5055 1 74 71 TYR . 5055 1 75 72 LYS . 5055 1 76 73 ALA . 5055 1 77 74 ILE . 5055 1 78 75 ASN . 5055 1 79 76 GLU . 5055 1 80 77 VAL . 5055 1 81 78 GLU . 5055 1 82 79 GLU . 5055 1 83 80 LYS . 5055 1 84 81 LEU . 5055 1 85 82 GLU . 5055 1 86 83 ARG . 5055 1 87 84 GLN . 5055 1 88 85 LEU . 5055 1 89 86 ASN . 5055 1 90 87 LYS . 5055 1 91 88 LEU . 5055 1 92 89 GLN . 5055 1 93 90 HIS . 5055 1 94 91 LYS . 5055 1 95 92 SER . 5055 1 96 93 GLU . 5055 1 97 94 SER . 5055 1 98 95 ARG . 5055 1 99 96 ARG . 5055 1 100 97 ALA . 5055 1 101 98 ASP . 5055 1 102 99 GLU . 5055 1 103 100 ARG . 5055 1 104 101 LEU . 5055 1 105 102 LYS . 5055 1 106 103 ASP . 5055 1 107 104 SER . 5055 1 108 105 PHE . 5055 1 109 106 GLU . 5055 1 110 107 ASN . 5055 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 5055 1 . SER 2 2 5055 1 . HIS 3 3 5055 1 . MET 4 4 5055 1 . THR 5 5 5055 1 . LEU 6 6 5055 1 . ASN 7 7 5055 1 . ILE 8 8 5055 1 . THR 9 9 5055 1 . SER 10 10 5055 1 . LYS 11 11 5055 1 . GLN 12 12 5055 1 . MET 13 13 5055 1 . ASP 14 14 5055 1 . ILE 15 15 5055 1 . THR 16 16 5055 1 . PRO 17 17 5055 1 . ALA 18 18 5055 1 . ILE 19 19 5055 1 . ARG 20 20 5055 1 . GLU 21 21 5055 1 . HIS 22 22 5055 1 . LEU 23 23 5055 1 . GLU 24 24 5055 1 . GLU 25 25 5055 1 . ARG 26 26 5055 1 . LEU 27 27 5055 1 . ALA 28 28 5055 1 . LYS 29 29 5055 1 . LEU 30 30 5055 1 . GLY 31 31 5055 1 . LYS 32 32 5055 1 . TRP 33 33 5055 1 . GLN 34 34 5055 1 . THR 35 35 5055 1 . GLN 36 36 5055 1 . LEU 37 37 5055 1 . ILE 38 38 5055 1 . SER 39 39 5055 1 . PRO 40 40 5055 1 . HIS 41 41 5055 1 . PHE 42 42 5055 1 . VAL 43 43 5055 1 . LEU 44 44 5055 1 . ASN 45 45 5055 1 . LYS 46 46 5055 1 . VAL 47 47 5055 1 . PRO 48 48 5055 1 . ASN 49 49 5055 1 . GLY 50 50 5055 1 . PHE 51 51 5055 1 . SER 52 52 5055 1 . VAL 53 53 5055 1 . GLU 54 54 5055 1 . ALA 55 55 5055 1 . SER 56 56 5055 1 . ILE 57 57 5055 1 . GLY 58 58 5055 1 . THR 59 59 5055 1 . PRO 60 60 5055 1 . LEU 61 61 5055 1 . GLY 62 62 5055 1 . ASN 63 63 5055 1 . LEU 64 64 5055 1 . LEU 65 65 5055 1 . ALA 66 66 5055 1 . SER 67 67 5055 1 . ALA 68 68 5055 1 . THR 69 69 5055 1 . SER 70 70 5055 1 . ASP 71 71 5055 1 . ASP 72 72 5055 1 . MET 73 73 5055 1 . TYR 74 74 5055 1 . LYS 75 75 5055 1 . ALA 76 76 5055 1 . ILE 77 77 5055 1 . ASN 78 78 5055 1 . GLU 79 79 5055 1 . VAL 80 80 5055 1 . GLU 81 81 5055 1 . GLU 82 82 5055 1 . LYS 83 83 5055 1 . LEU 84 84 5055 1 . GLU 85 85 5055 1 . ARG 86 86 5055 1 . GLN 87 87 5055 1 . LEU 88 88 5055 1 . ASN 89 89 5055 1 . LYS 90 90 5055 1 . LEU 91 91 5055 1 . GLN 92 92 5055 1 . HIS 93 93 5055 1 . LYS 94 94 5055 1 . SER 95 95 5055 1 . GLU 96 96 5055 1 . SER 97 97 5055 1 . ARG 98 98 5055 1 . ARG 99 99 5055 1 . ALA 100 100 5055 1 . ASP 101 101 5055 1 . GLU 102 102 5055 1 . ARG 103 103 5055 1 . LEU 104 104 5055 1 . LYS 105 105 5055 1 . ASP 106 106 5055 1 . SER 107 107 5055 1 . PHE 108 108 5055 1 . GLU 109 109 5055 1 . ASN 110 110 5055 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 5055 _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 $HI0257 . 727 . . 'Haemophilus influenzae' 'Haemophilus influenzae' . . Eubacteria . Haemophilus influenzae KW20 . . . . . . . . . . . . . . . . . . . . 5055 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 5055 _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 $HI0257 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Overexperessed in E.Coli using the pet15b vector from Novagen.' . . 5055 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5055 _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 HI0257 '[U-13C; U-15N]' . . 1 $HI0257 . . 1.3 0.2 1.5 mM . . . . 5055 1 2 NaPO4 . . . . . . . 50 . . mM . . . . 5055 1 3 NaCl . . . . . . . 100 . . mM . . . . 5055 1 4 dtt . . . . . . . 3 . . mM . . . . 5055 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 5055 _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 7.0 . n/a 5055 1 temperature 298 . K 5055 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5055 _Software.ID 1 _Software.Name CNS _Software.Version 1.0 _Software.Details ; BRUNGER, ADAMS, CLORE, DELANO, GROS,GROSSE-KUNSTLEVE, JIANG, KUSZEWSKI,NILGES, PANNU, READ, RICE, SIMONSON,WARREN Crystallography & NMR System Acta Cryst. (1998) D54, 905-921 Copyright IUCr. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5055 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5055 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details ; Delaglio; J.Biomol.NMR (1995) 6:277-293. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5055 2 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 5055 _Software.ID 3 _Software.Name Sparky _Software.Version . _Software.Details 'Goddard and Kneller, University of California, San Francisco.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5055 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5055 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5055 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 5055 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DMX . 600 . . . 5055 1 2 NMR_spectrometer_2 Bruker DMX . 500 . . . 5055 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 5055 _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 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5055 1 2 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5055 1 3 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5055 1 4 '3D HNCACB' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5055 1 5 '3D CBCACONH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5055 1 6 '3D HNCO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5055 1 7 '3D HBHACONH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5055 1 8 '3D 15N TOCSY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5055 1 9 '3D HCCH-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5055 1 10 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5055 1 11 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5055 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 5055 _NMR_spec_expt.ID 1 _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_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5055 _NMR_spec_expt.ID 2 _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_ 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 5055 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNHA _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 5055 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D HNCACB' _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 5055 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D CBCACONH' _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 5055 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 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_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5055 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D HBHACONH' _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 5055 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D 15N TOCSY-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 5055 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D 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_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5055 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '2D 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_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5055 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '2D 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_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5055 _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 H2O protons . . . . ppm 4.77 internal direct . internal . parallel . . . . . . 5055 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5055 _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 ; Although many atoms are labeled specifically (i.e. HB1, HB2) they may not be stereospecifically correct. Many were left ambiguous in the actual structure determination. ; _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 '3D 13C-separated NOESY' 1 $sample_1 . 5055 1 2 '3D 15N-separated NOESY' 1 $sample_1 . 5055 1 3 HNHA 1 $sample_1 . 5055 1 4 '3D HNCACB' 1 $sample_1 . 5055 1 5 '3D CBCACONH' 1 $sample_1 . 5055 1 6 '3D HNCO' 1 $sample_1 . 5055 1 7 '3D HBHACONH' 1 $sample_1 . 5055 1 8 '3D 15N TOCSY-HSQC' 1 $sample_1 . 5055 1 9 '3D HCCH-TOCSY' 1 $sample_1 . 5055 1 10 '2D TOCSY' 1 $sample_1 . 5055 1 11 '2D NOESY' 1 $sample_1 . 5055 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 4 4 MET C C 13 175.819 0.000 . 1 . . . . 1 . . . 5055 1 2 . 1 1 4 4 MET CA C 13 55.162 0.000 . 1 . . . . 1 . . . 5055 1 3 . 1 1 4 4 MET CB C 13 33.964 0.000 . 1 . . . . 1 . . . 5055 1 4 . 1 1 4 4 MET CG C 13 32.565 0.000 . 1 . . . . 1 . . . 5055 1 5 . 1 1 4 4 MET HA H 1 4.534 0.024 . 1 . . . . 1 . . . 5055 1 6 . 1 1 4 4 MET HB2 H 1 2.043 0.009 . 2 . . . . 1 . . . 5055 1 7 . 1 1 4 4 MET HB3 H 1 1.946 0.024 . 2 . . . . 1 . . . 5055 1 8 . 1 1 4 4 MET HG2 H 1 2.465 0.005 . 2 . . . . 1 . . . 5055 1 9 . 1 1 4 4 MET HG3 H 1 2.413 0.003 . 2 . . . . 1 . . . 5055 1 10 . 1 1 4 4 MET H H 1 8.367 0.003 . 1 . . . . 1 . . . 5055 1 11 . 1 1 4 4 MET N N 15 120.219 0.021 . 1 . . . . 1 . . . 5055 1 12 . 1 1 5 5 THR C C 13 173.386 0.000 . 1 . . . . 2 . . . 5055 1 13 . 1 1 5 5 THR CA C 13 62.131 0.000 . 1 . . . . 2 . . . 5055 1 14 . 1 1 5 5 THR CB C 13 70.315 0.000 . 1 . . . . 2 . . . 5055 1 15 . 1 1 5 5 THR CG2 C 13 21.964 0.000 . 1 . . . . 2 . . . 5055 1 16 . 1 1 5 5 THR HA H 1 4.284 0.008 . 1 . . . . 2 . . . 5055 1 17 . 1 1 5 5 THR HB H 1 4.106 0.020 . 1 . . . . 2 . . . 5055 1 18 . 1 1 5 5 THR HG21 H 1 1.190 0.024 . 1 . . . . 2 . . . 5055 1 19 . 1 1 5 5 THR HG22 H 1 1.190 0.024 . 1 . . . . 2 . . . 5055 1 20 . 1 1 5 5 THR HG23 H 1 1.190 0.024 . 1 . . . . 2 . . . 5055 1 21 . 1 1 5 5 THR H H 1 8.163 0.000 . 1 . . . . 2 . . . 5055 1 22 . 1 1 5 5 THR N N 15 118.436 0.000 . 1 . . . . 2 . . . 5055 1 23 . 1 1 6 6 LEU C C 13 175.046 0.000 . 1 . . . . 3 . . . 5055 1 24 . 1 1 6 6 LEU CA C 13 55.497 0.024 . 1 . . . . 3 . . . 5055 1 25 . 1 1 6 6 LEU CB C 13 43.566 0.070 . 1 . . . . 3 . . . 5055 1 26 . 1 1 6 6 LEU CD1 C 13 27.548 0.000 . 1 . . . . 3 . . . 5055 1 27 . 1 1 6 6 LEU CD2 C 13 25.789 0.018 . 1 . . . . 3 . . . 5055 1 28 . 1 1 6 6 LEU HA H 1 4.470 0.022 . 1 . . . . 3 . . . 5055 1 29 . 1 1 6 6 LEU HB2 H 1 1.724 0.018 . 2 . . . . 3 . . . 5055 1 30 . 1 1 6 6 LEU HB3 H 1 1.496 0.021 . 2 . . . . 3 . . . 5055 1 31 . 1 1 6 6 LEU HD11 H 1 0.795 0.002 . 2 . . . . 3 . . . 5055 1 32 . 1 1 6 6 LEU HD12 H 1 0.795 0.002 . 2 . . . . 3 . . . 5055 1 33 . 1 1 6 6 LEU HD13 H 1 0.795 0.002 . 2 . . . . 3 . . . 5055 1 34 . 1 1 6 6 LEU HD21 H 1 0.841 0.022 . 2 . . . . 3 . . . 5055 1 35 . 1 1 6 6 LEU HD22 H 1 0.841 0.022 . 2 . . . . 3 . . . 5055 1 36 . 1 1 6 6 LEU HD23 H 1 0.841 0.022 . 2 . . . . 3 . . . 5055 1 37 . 1 1 6 6 LEU H H 1 8.367 0.008 . 1 . . . . 3 . . . 5055 1 38 . 1 1 6 6 LEU N N 15 124.921 0.019 . 1 . . . . 3 . . . 5055 1 39 . 1 1 7 7 ASN C C 13 173.893 0.000 . 1 . . . . 4 . . . 5055 1 40 . 1 1 7 7 ASN CA C 13 52.735 0.000 . 1 . . . . 4 . . . 5055 1 41 . 1 1 7 7 ASN CB C 13 40.368 0.036 . 1 . . . . 4 . . . 5055 1 42 . 1 1 7 7 ASN HA H 1 5.018 0.014 . 1 . . . . 4 . . . 5055 1 43 . 1 1 7 7 ASN HB2 H 1 2.593 0.025 . 2 . . . . 4 . . . 5055 1 44 . 1 1 7 7 ASN HB3 H 1 2.532 0.015 . 2 . . . . 4 . . . 5055 1 45 . 1 1 7 7 ASN H H 1 8.288 0.008 . 1 . . . . 4 . . . 5055 1 46 . 1 1 7 7 ASN N N 15 125.712 0.050 . 1 . . . . 4 . . . 5055 1 47 . 1 1 8 8 ILE C C 13 175.553 0.000 . 1 . . . . 5 . . . 5055 1 48 . 1 1 8 8 ILE CA C 13 60.537 0.040 . 1 . . . . 5 . . . 5055 1 49 . 1 1 8 8 ILE CB C 13 41.217 0.000 . 1 . . . . 5 . . . 5055 1 50 . 1 1 8 8 ILE CD1 C 13 16.338 0.000 . 1 . . . . 5 . . . 5055 1 51 . 1 1 8 8 ILE CG2 C 13 19.225 0.034 . 1 . . . . 5 . . . 5055 1 52 . 1 1 8 8 ILE HA H 1 5.291 0.027 . 1 . . . . 5 . . . 5055 1 53 . 1 1 8 8 ILE HB H 1 1.707 0.029 . 1 . . . . 5 . . . 5055 1 54 . 1 1 8 8 ILE HD11 H 1 0.835 0.004 . 1 . . . . 5 . . . 5055 1 55 . 1 1 8 8 ILE HD12 H 1 0.835 0.004 . 1 . . . . 5 . . . 5055 1 56 . 1 1 8 8 ILE HD13 H 1 0.835 0.004 . 1 . . . . 5 . . . 5055 1 57 . 1 1 8 8 ILE HG12 H 1 1.646 0.000 . 2 . . . . 5 . . . 5055 1 58 . 1 1 8 8 ILE HG21 H 1 0.824 0.016 . 1 . . . . 5 . . . 5055 1 59 . 1 1 8 8 ILE HG22 H 1 0.824 0.016 . 1 . . . . 5 . . . 5055 1 60 . 1 1 8 8 ILE HG23 H 1 0.824 0.016 . 1 . . . . 5 . . . 5055 1 61 . 1 1 8 8 ILE H H 1 8.497 0.007 . 1 . . . . 5 . . . 5055 1 62 . 1 1 8 8 ILE N N 15 125.308 0.056 . 1 . . . . 5 . . . 5055 1 63 . 1 1 9 9 THR CA C 13 61.318 0.000 . 1 . . . . 6 . . . 5055 1 64 . 1 1 9 9 THR CB C 13 71.896 0.075 . 1 . . . . 6 . . . 5055 1 65 . 1 1 9 9 THR CG2 C 13 22.400 0.023 . 1 . . . . 6 . . . 5055 1 66 . 1 1 9 9 THR HA H 1 4.786 0.012 . 1 . . . . 6 . . . 5055 1 67 . 1 1 9 9 THR HB H 1 4.245 0.024 . 1 . . . . 6 . . . 5055 1 68 . 1 1 9 9 THR HG21 H 1 1.314 0.024 . 1 . . . . 6 . . . 5055 1 69 . 1 1 9 9 THR HG22 H 1 1.314 0.024 . 1 . . . . 6 . . . 5055 1 70 . 1 1 9 9 THR HG23 H 1 1.314 0.024 . 1 . . . . 6 . . . 5055 1 71 . 1 1 9 9 THR H H 1 9.029 0.007 . 1 . . . . 6 . . . 5055 1 72 . 1 1 9 9 THR N N 15 122.209 0.049 . 1 . . . . 6 . . . 5055 1 73 . 1 1 10 10 SER C C 13 174.603 0.000 . 1 . . . . 7 . . . 5055 1 74 . 1 1 10 10 SER CA C 13 57.379 0.088 . 1 . . . . 7 . . . 5055 1 75 . 1 1 10 10 SER CB C 13 66.366 0.066 . 1 . . . . 7 . . . 5055 1 76 . 1 1 10 10 SER HA H 1 5.190 0.015 . 1 . . . . 7 . . . 5055 1 77 . 1 1 10 10 SER HB2 H 1 3.960 0.019 . 2 . . . . 7 . . . 5055 1 78 . 1 1 10 10 SER HB3 H 1 3.764 0.017 . 2 . . . . 7 . . . 5055 1 79 . 1 1 11 11 LYS C C 13 176.795 0.000 . 1 . . . . 8 . . . 5055 1 80 . 1 1 11 11 LYS CA C 13 57.967 0.059 . 1 . . . . 8 . . . 5055 1 81 . 1 1 11 11 LYS CB C 13 33.865 0.000 . 1 . . . . 8 . . . 5055 1 82 . 1 1 11 11 LYS CD C 13 29.891 0.006 . 1 . . . . 8 . . . 5055 1 83 . 1 1 11 11 LYS CG C 13 26.027 0.037 . 1 . . . . 8 . . . 5055 1 84 . 1 1 11 11 LYS HA H 1 4.501 0.020 . 1 . . . . 8 . . . 5055 1 85 . 1 1 11 11 LYS HB2 H 1 1.864 0.011 . 2 . . . . 8 . . . 5055 1 86 . 1 1 11 11 LYS HD2 H 1 1.693 0.027 . 2 . . . . 8 . . . 5055 1 87 . 1 1 11 11 LYS HE2 H 1 2.970 0.007 . 2 . . . . 8 . . . 5055 1 88 . 1 1 11 11 LYS HG2 H 1 1.489 0.007 . 2 . . . . 8 . . . 5055 1 89 . 1 1 11 11 LYS HG3 H 1 1.440 0.006 . 2 . . . . 8 . . . 5055 1 90 . 1 1 11 11 LYS H H 1 8.896 0.010 . 1 . . . . 8 . . . 5055 1 91 . 1 1 11 11 LYS N N 15 124.524 0.143 . 1 . . . . 8 . . . 5055 1 92 . 1 1 12 12 GLN C C 13 174.565 0.000 . 1 . . . . 9 . . . 5055 1 93 . 1 1 12 12 GLN CA C 13 57.324 0.099 . 1 . . . . 9 . . . 5055 1 94 . 1 1 12 12 GLN CB C 13 29.714 0.000 . 1 . . . . 9 . . . 5055 1 95 . 1 1 12 12 GLN CG C 13 35.500 0.023 . 1 . . . . 9 . . . 5055 1 96 . 1 1 12 12 GLN HA H 1 4.296 0.014 . 1 . . . . 9 . . . 5055 1 97 . 1 1 12 12 GLN HB2 H 1 2.343 0.012 . 2 . . . . 9 . . . 5055 1 98 . 1 1 12 12 GLN HG2 H 1 2.364 0.009 . 2 . . . . 9 . . . 5055 1 99 . 1 1 12 12 GLN H H 1 8.618 0.011 . 1 . . . . 9 . . . 5055 1 100 . 1 1 12 12 GLN N N 15 116.206 0.108 . 1 . . . . 9 . . . 5055 1 101 . 1 1 13 13 MET C C 13 174.679 0.000 . 1 . . . . 10 . . . 5055 1 102 . 1 1 13 13 MET CA C 13 56.133 0.000 . 1 . . . . 10 . . . 5055 1 103 . 1 1 13 13 MET CB C 13 35.579 0.020 . 1 . . . . 10 . . . 5055 1 104 . 1 1 13 13 MET CE C 13 17.964 0.000 . 1 . . . . 10 . . . 5055 1 105 . 1 1 13 13 MET CG C 13 31.794 0.077 . 1 . . . . 10 . . . 5055 1 106 . 1 1 13 13 MET HA H 1 4.594 0.012 . 1 . . . . 10 . . . 5055 1 107 . 1 1 13 13 MET HB2 H 1 2.140 0.011 . 2 . . . . 10 . . . 5055 1 108 . 1 1 13 13 MET HB3 H 1 2.074 0.005 . 2 . . . . 10 . . . 5055 1 109 . 1 1 13 13 MET HE1 H 1 2.031 0.011 . 1 . . . . 10 . . . 5055 1 110 . 1 1 13 13 MET HE2 H 1 2.031 0.011 . 1 . . . . 10 . . . 5055 1 111 . 1 1 13 13 MET HE3 H 1 2.031 0.011 . 1 . . . . 10 . . . 5055 1 112 . 1 1 13 13 MET HG2 H 1 2.566 0.009 . 2 . . . . 10 . . . 5055 1 113 . 1 1 13 13 MET HG3 H 1 2.331 0.030 . 2 . . . . 10 . . . 5055 1 114 . 1 1 13 13 MET H H 1 7.754 0.006 . 1 . . . . 10 . . . 5055 1 115 . 1 1 13 13 MET N N 15 115.582 0.092 . 1 . . . . 10 . . . 5055 1 116 . 1 1 14 14 ASP C C 13 175.731 0.000 . 1 . . . . 11 . . . 5055 1 117 . 1 1 14 14 ASP CA C 13 54.069 0.000 . 1 . . . . 11 . . . 5055 1 118 . 1 1 14 14 ASP CB C 13 42.128 0.048 . 1 . . . . 11 . . . 5055 1 119 . 1 1 14 14 ASP HA H 1 4.688 0.035 . 1 . . . . 11 . . . 5055 1 120 . 1 1 14 14 ASP HB2 H 1 2.573 0.003 . 2 . . . . 11 . . . 5055 1 121 . 1 1 14 14 ASP HB3 H 1 2.512 0.040 . 2 . . . . 11 . . . 5055 1 122 . 1 1 14 14 ASP H H 1 8.507 0.009 . 1 . . . . 11 . . . 5055 1 123 . 1 1 14 14 ASP N N 15 122.759 0.086 . 1 . . . . 11 . . . 5055 1 124 . 1 1 15 15 ILE C C 13 175.731 0.000 . 1 . . . . 12 . . . 5055 1 125 . 1 1 15 15 ILE CA C 13 59.841 0.000 . 1 . . . . 12 . . . 5055 1 126 . 1 1 15 15 ILE CB C 13 36.217 0.000 . 1 . . . . 12 . . . 5055 1 127 . 1 1 15 15 ILE CD1 C 13 12.752 0.004 . 1 . . . . 12 . . . 5055 1 128 . 1 1 15 15 ILE CG2 C 13 18.601 0.000 . 1 . . . . 12 . . . 5055 1 129 . 1 1 15 15 ILE HA H 1 4.010 0.022 . 1 . . . . 12 . . . 5055 1 130 . 1 1 15 15 ILE HB H 1 2.053 0.007 . 1 . . . . 12 . . . 5055 1 131 . 1 1 15 15 ILE HD11 H 1 0.729 0.011 . 1 . . . . 12 . . . 5055 1 132 . 1 1 15 15 ILE HD12 H 1 0.729 0.011 . 1 . . . . 12 . . . 5055 1 133 . 1 1 15 15 ILE HD13 H 1 0.729 0.011 . 1 . . . . 12 . . . 5055 1 134 . 1 1 15 15 ILE HG12 H 1 1.500 0.031 . 2 . . . . 12 . . . 5055 1 135 . 1 1 15 15 ILE HG13 H 1 1.365 0.021 . 2 . . . . 12 . . . 5055 1 136 . 1 1 15 15 ILE HG21 H 1 0.824 0.023 . 1 . . . . 12 . . . 5055 1 137 . 1 1 15 15 ILE HG22 H 1 0.824 0.023 . 1 . . . . 12 . . . 5055 1 138 . 1 1 15 15 ILE HG23 H 1 0.824 0.023 . 1 . . . . 12 . . . 5055 1 139 . 1 1 15 15 ILE H H 1 8.693 0.011 . 1 . . . . 12 . . . 5055 1 140 . 1 1 15 15 ILE N N 15 123.643 0.002 . 1 . . . . 12 . . . 5055 1 141 . 1 1 16 16 THR CA C 13 60.068 0.000 . 1 . . . . 13 . . . 5055 1 142 . 1 1 16 16 THR CB C 13 69.228 0.023 . 1 . . . . 13 . . . 5055 1 143 . 1 1 16 16 THR CG2 C 13 22.297 0.000 . 1 . . . . 13 . . . 5055 1 144 . 1 1 16 16 THR HA H 1 4.723 0.015 . 1 . . . . 13 . . . 5055 1 145 . 1 1 16 16 THR HB H 1 4.690 0.004 . 1 . . . . 13 . . . 5055 1 146 . 1 1 16 16 THR HG21 H 1 1.313 0.022 . 1 . . . . 13 . . . 5055 1 147 . 1 1 16 16 THR HG22 H 1 1.313 0.022 . 1 . . . . 13 . . . 5055 1 148 . 1 1 16 16 THR HG23 H 1 1.313 0.022 . 1 . . . . 13 . . . 5055 1 149 . 1 1 16 16 THR H H 1 6.881 0.008 . 1 . . . . 13 . . . 5055 1 150 . 1 1 16 16 THR N N 15 118.676 0.079 . 1 . . . . 13 . . . 5055 1 151 . 1 1 17 17 PRO C C 13 178.532 0.000 . 1 . . . . 14 . . . 5055 1 152 . 1 1 17 17 PRO CA C 13 66.219 0.098 . 1 . . . . 14 . . . 5055 1 153 . 1 1 17 17 PRO CB C 13 32.403 0.000 . 1 . . . . 14 . . . 5055 1 154 . 1 1 17 17 PRO CD C 13 51.098 0.097 . 1 . . . . 14 . . . 5055 1 155 . 1 1 17 17 PRO HA H 1 4.262 0.021 . 1 . . . . 14 . . . 5055 1 156 . 1 1 17 17 PRO HB2 H 1 2.423 0.018 . 2 . . . . 14 . . . 5055 1 157 . 1 1 17 17 PRO HB3 H 1 1.977 0.013 . 2 . . . . 14 . . . 5055 1 158 . 1 1 17 17 PRO HD2 H 1 3.938 0.023 . 2 . . . . 14 . . . 5055 1 159 . 1 1 17 17 PRO HG2 H 1 2.249 0.021 . 2 . . . . 14 . . . 5055 1 160 . 1 1 18 18 ALA C C 13 181.117 0.000 . 1 . . . . 15 . . . 5055 1 161 . 1 1 18 18 ALA CA C 13 55.580 0.050 . 1 . . . . 15 . . . 5055 1 162 . 1 1 18 18 ALA CB C 13 18.963 0.000 . 1 . . . . 15 . . . 5055 1 163 . 1 1 18 18 ALA HA H 1 4.171 0.015 . 1 . . . . 15 . . . 5055 1 164 . 1 1 18 18 ALA HB1 H 1 1.410 0.017 . 1 . . . . 15 . . . 5055 1 165 . 1 1 18 18 ALA HB2 H 1 1.410 0.017 . 1 . . . . 15 . . . 5055 1 166 . 1 1 18 18 ALA HB3 H 1 1.410 0.017 . 1 . . . . 15 . . . 5055 1 167 . 1 1 18 18 ALA H H 1 7.912 0.010 . 1 . . . . 15 . . . 5055 1 168 . 1 1 18 18 ALA N N 15 117.835 0.015 . 1 . . . . 15 . . . 5055 1 169 . 1 1 19 19 ILE C C 13 177.442 0.000 . 1 . . . . 16 . . . 5055 1 170 . 1 1 19 19 ILE CA C 13 65.522 0.006 . 1 . . . . 16 . . . 5055 1 171 . 1 1 19 19 ILE CB C 13 38.743 0.056 . 1 . . . . 16 . . . 5055 1 172 . 1 1 19 19 ILE CD1 C 13 14.126 0.032 . 1 . . . . 16 . . . 5055 1 173 . 1 1 19 19 ILE CG1 C 13 29.624 0.017 . 1 . . . . 16 . . . 5055 1 174 . 1 1 19 19 ILE CG2 C 13 17.932 0.002 . 1 . . . . 16 . . . 5055 1 175 . 1 1 19 19 ILE HA H 1 3.680 0.013 . 1 . . . . 16 . . . 5055 1 176 . 1 1 19 19 ILE HB H 1 1.835 0.017 . 1 . . . . 16 . . . 5055 1 177 . 1 1 19 19 ILE HD11 H 1 0.783 0.012 . 1 . . . . 16 . . . 5055 1 178 . 1 1 19 19 ILE HD12 H 1 0.783 0.012 . 1 . . . . 16 . . . 5055 1 179 . 1 1 19 19 ILE HD13 H 1 0.783 0.012 . 1 . . . . 16 . . . 5055 1 180 . 1 1 19 19 ILE HG12 H 1 1.652 0.017 . 2 . . . . 16 . . . 5055 1 181 . 1 1 19 19 ILE HG13 H 1 0.843 0.010 . 2 . . . . 16 . . . 5055 1 182 . 1 1 19 19 ILE HG21 H 1 0.748 0.017 . 1 . . . . 16 . . . 5055 1 183 . 1 1 19 19 ILE HG22 H 1 0.748 0.017 . 1 . . . . 16 . . . 5055 1 184 . 1 1 19 19 ILE HG23 H 1 0.748 0.017 . 1 . . . . 16 . . . 5055 1 185 . 1 1 19 19 ILE H H 1 7.535 0.009 . 1 . . . . 16 . . . 5055 1 186 . 1 1 19 19 ILE N N 15 120.288 0.030 . 1 . . . . 16 . . . 5055 1 187 . 1 1 20 20 ARG C C 13 177.923 0.000 . 1 . . . . 17 . . . 5055 1 188 . 1 1 20 20 ARG CA C 13 61.148 0.015 . 1 . . . . 17 . . . 5055 1 189 . 1 1 20 20 ARG CB C 13 29.308 0.000 . 1 . . . . 17 . . . 5055 1 190 . 1 1 20 20 ARG CD C 13 43.556 0.070 . 1 . . . . 17 . . . 5055 1 191 . 1 1 20 20 ARG CG C 13 28.300 0.004 . 1 . . . . 17 . . . 5055 1 192 . 1 1 20 20 ARG HA H 1 3.652 0.019 . 1 . . . . 17 . . . 5055 1 193 . 1 1 20 20 ARG HB2 H 1 1.900 0.038 . 1 . . . . 17 . . . 5055 1 194 . 1 1 20 20 ARG HB3 H 1 1.712 0.029 . 1 . . . . 17 . . . 5055 1 195 . 1 1 20 20 ARG HD2 H 1 3.342 0.028 . 2 . . . . 17 . . . 5055 1 196 . 1 1 20 20 ARG HD3 H 1 3.141 0.026 . 2 . . . . 17 . . . 5055 1 197 . 1 1 20 20 ARG HG2 H 1 1.507 0.019 . 2 . . . . 17 . . . 5055 1 198 . 1 1 20 20 ARG H H 1 7.941 0.007 . 1 . . . . 17 . . . 5055 1 199 . 1 1 20 20 ARG N N 15 120.454 0.021 . 1 . . . . 17 . . . 5055 1 200 . 1 1 21 21 GLU C C 13 179.089 0.000 . 1 . . . . 18 . . . 5055 1 201 . 1 1 21 21 GLU CA C 13 59.870 0.024 . 1 . . . . 18 . . . 5055 1 202 . 1 1 21 21 GLU CB C 13 29.714 0.000 . 1 . . . . 18 . . . 5055 1 203 . 1 1 21 21 GLU HA H 1 3.987 0.024 . 1 . . . . 18 . . . 5055 1 204 . 1 1 21 21 GLU HB2 H 1 2.067 0.029 . 2 . . . . 18 . . . 5055 1 205 . 1 1 21 21 GLU H H 1 8.644 0.006 . 1 . . . . 18 . . . 5055 1 206 . 1 1 21 21 GLU N N 15 118.013 0.112 . 1 . . . . 18 . . . 5055 1 207 . 1 1 22 22 HIS C C 13 178.227 0.000 . 1 . . . . 19 . . . 5055 1 208 . 1 1 22 22 HIS CA C 13 60.507 0.002 . 1 . . . . 19 . . . 5055 1 209 . 1 1 22 22 HIS CB C 13 31.095 0.041 . 1 . . . . 19 . . . 5055 1 210 . 1 1 22 22 HIS HA H 1 4.298 0.004 . 1 . . . . 19 . . . 5055 1 211 . 1 1 22 22 HIS HB2 H 1 3.265 0.011 . 2 . . . . 19 . . . 5055 1 212 . 1 1 22 22 HIS HD2 H 1 6.525 0.022 . 1 . . . . 19 . . . 5055 1 213 . 1 1 22 22 HIS HE1 H 1 7.792 0.020 . 1 . . . . 19 . . . 5055 1 214 . 1 1 22 22 HIS H H 1 7.876 0.005 . 1 . . . . 19 . . . 5055 1 215 . 1 1 22 22 HIS N N 15 119.871 0.138 . 1 . . . . 19 . . . 5055 1 216 . 1 1 23 23 LEU C C 13 178.848 0.000 . 1 . . . . 20 . . . 5055 1 217 . 1 1 23 23 LEU CA C 13 58.757 0.070 . 1 . . . . 20 . . . 5055 1 218 . 1 1 23 23 LEU CB C 13 41.904 0.000 . 1 . . . . 20 . . . 5055 1 219 . 1 1 23 23 LEU CD1 C 13 26.244 0.000 . 1 . . . . 20 . . . 5055 1 220 . 1 1 23 23 LEU CD2 C 13 23.631 0.000 . 1 . . . . 20 . . . 5055 1 221 . 1 1 23 23 LEU CG C 13 27.632 0.000 . 1 . . . . 20 . . . 5055 1 222 . 1 1 23 23 LEU HA H 1 3.664 0.011 . 1 . . . . 20 . . . 5055 1 223 . 1 1 23 23 LEU HB2 H 1 1.764 0.018 . 2 . . . . 20 . . . 5055 1 224 . 1 1 23 23 LEU HB3 H 1 0.874 0.017 . 2 . . . . 20 . . . 5055 1 225 . 1 1 23 23 LEU HD11 H 1 0.459 0.021 . 2 . . . . 20 . . . 5055 1 226 . 1 1 23 23 LEU HD12 H 1 0.459 0.021 . 2 . . . . 20 . . . 5055 1 227 . 1 1 23 23 LEU HD13 H 1 0.459 0.021 . 2 . . . . 20 . . . 5055 1 228 . 1 1 23 23 LEU HD21 H 1 0.118 0.018 . 2 . . . . 20 . . . 5055 1 229 . 1 1 23 23 LEU HD22 H 1 0.118 0.018 . 2 . . . . 20 . . . 5055 1 230 . 1 1 23 23 LEU HD23 H 1 0.118 0.018 . 2 . . . . 20 . . . 5055 1 231 . 1 1 23 23 LEU HG H 1 1.568 0.029 . 2 . . . . 20 . . . 5055 1 232 . 1 1 23 23 LEU H H 1 8.161 0.007 . 1 . . . . 20 . . . 5055 1 233 . 1 1 23 23 LEU N N 15 118.845 0.014 . 1 . . . . 20 . . . 5055 1 234 . 1 1 24 24 GLU C C 13 179.951 0.000 . 1 . . . . 21 . . . 5055 1 235 . 1 1 24 24 GLU CA C 13 61.216 0.000 . 1 . . . . 21 . . . 5055 1 236 . 1 1 24 24 GLU CB C 13 30.069 0.000 . 1 . . . . 21 . . . 5055 1 237 . 1 1 24 24 GLU CG C 13 38.067 0.074 . 1 . . . . 21 . . . 5055 1 238 . 1 1 24 24 GLU HA H 1 3.768 0.010 . 1 . . . . 21 . . . 5055 1 239 . 1 1 24 24 GLU HB2 H 1 2.150 0.009 . 2 . . . . 21 . . . 5055 1 240 . 1 1 24 24 GLU HB3 H 1 1.974 0.023 . 2 . . . . 21 . . . 5055 1 241 . 1 1 24 24 GLU HG2 H 1 2.510 0.034 . 2 . . . . 21 . . . 5055 1 242 . 1 1 24 24 GLU HG3 H 1 2.156 0.012 . 2 . . . . 21 . . . 5055 1 243 . 1 1 24 24 GLU H H 1 8.546 0.014 . 1 . . . . 21 . . . 5055 1 244 . 1 1 24 24 GLU N N 15 119.485 0.066 . 1 . . . . 21 . . . 5055 1 245 . 1 1 25 25 GLU C C 13 179.685 0.000 . 1 . . . . 22 . . . 5055 1 246 . 1 1 25 25 GLU CA C 13 59.909 0.000 . 1 . . . . 22 . . . 5055 1 247 . 1 1 25 25 GLU CB C 13 29.939 0.000 . 1 . . . . 22 . . . 5055 1 248 . 1 1 25 25 GLU CG C 13 36.765 0.008 . 1 . . . . 22 . . . 5055 1 249 . 1 1 25 25 GLU HA H 1 4.079 0.012 . 1 . . . . 22 . . . 5055 1 250 . 1 1 25 25 GLU HB2 H 1 2.100 0.017 . 2 . . . . 22 . . . 5055 1 251 . 1 1 25 25 GLU HG2 H 1 2.139 0.000 . 2 . . . . 22 . . . 5055 1 252 . 1 1 25 25 GLU HG3 H 1 2.388 0.000 . 2 . . . . 22 . . . 5055 1 253 . 1 1 25 25 GLU H H 1 8.060 0.011 . 1 . . . . 22 . . . 5055 1 254 . 1 1 25 25 GLU N N 15 121.211 0.127 . 1 . . . . 22 . . . 5055 1 255 . 1 1 26 26 ARG C C 13 179.140 0.000 . 1 . . . . 23 . . . 5055 1 256 . 1 1 26 26 ARG CA C 13 57.856 0.055 . 1 . . . . 23 . . . 5055 1 257 . 1 1 26 26 ARG CB C 13 28.689 0.039 . 1 . . . . 23 . . . 5055 1 258 . 1 1 26 26 ARG CD C 13 42.904 0.092 . 1 . . . . 23 . . . 5055 1 259 . 1 1 26 26 ARG CG C 13 27.334 0.048 . 1 . . . . 23 . . . 5055 1 260 . 1 1 26 26 ARG HA H 1 3.981 0.035 . 1 . . . . 23 . . . 5055 1 261 . 1 1 26 26 ARG HB2 H 1 1.907 0.031 . 2 . . . . 23 . . . 5055 1 262 . 1 1 26 26 ARG HB3 H 1 1.701 0.029 . 2 . . . . 23 . . . 5055 1 263 . 1 1 26 26 ARG HD2 H 1 3.126 0.023 . 2 . . . . 23 . . . 5055 1 264 . 1 1 26 26 ARG HG2 H 1 1.918 0.020 . 2 . . . . 23 . . . 5055 1 265 . 1 1 26 26 ARG HG3 H 1 1.531 0.019 . 2 . . . . 23 . . . 5055 1 266 . 1 1 26 26 ARG H H 1 7.913 0.012 . 1 . . . . 23 . . . 5055 1 267 . 1 1 26 26 ARG N N 15 119.224 0.054 . 1 . . . . 23 . . . 5055 1 268 . 1 1 27 27 LEU C C 13 179.609 0.000 . 1 . . . . 24 . . . 5055 1 269 . 1 1 27 27 LEU CA C 13 58.007 0.037 . 1 . . . . 24 . . . 5055 1 270 . 1 1 27 27 LEU CB C 13 41.925 0.042 . 1 . . . . 24 . . . 5055 1 271 . 1 1 27 27 LEU CD1 C 13 25.950 0.010 . 1 . . . . 24 . . . 5055 1 272 . 1 1 27 27 LEU HA H 1 3.986 0.017 . 1 . . . . 24 . . . 5055 1 273 . 1 1 27 27 LEU HB2 H 1 1.743 0.019 . 2 . . . . 24 . . . 5055 1 274 . 1 1 27 27 LEU HB3 H 1 1.683 0.026 . 2 . . . . 24 . . . 5055 1 275 . 1 1 27 27 LEU HD11 H 1 0.932 0.031 . 2 . . . . 24 . . . 5055 1 276 . 1 1 27 27 LEU HD12 H 1 0.932 0.031 . 2 . . . . 24 . . . 5055 1 277 . 1 1 27 27 LEU HD13 H 1 0.932 0.031 . 2 . . . . 24 . . . 5055 1 278 . 1 1 27 27 LEU HG H 1 1.788 0.000 . 2 . . . . 24 . . . 5055 1 279 . 1 1 27 27 LEU H H 1 8.250 0.009 . 1 . . . . 24 . . . 5055 1 280 . 1 1 27 27 LEU N N 15 119.644 0.027 . 1 . . . . 24 . . . 5055 1 281 . 1 1 28 28 ALA C C 13 181.117 0.000 . 1 . . . . 25 . . . 5055 1 282 . 1 1 28 28 ALA CA C 13 55.567 0.000 . 1 . . . . 25 . . . 5055 1 283 . 1 1 28 28 ALA CB C 13 18.176 0.000 . 1 . . . . 25 . . . 5055 1 284 . 1 1 28 28 ALA HA H 1 4.092 0.012 . 1 . . . . 25 . . . 5055 1 285 . 1 1 28 28 ALA HB1 H 1 1.512 0.021 . 1 . . . . 25 . . . 5055 1 286 . 1 1 28 28 ALA HB2 H 1 1.512 0.021 . 1 . . . . 25 . . . 5055 1 287 . 1 1 28 28 ALA HB3 H 1 1.512 0.021 . 1 . . . . 25 . . . 5055 1 288 . 1 1 28 28 ALA H H 1 7.920 0.007 . 1 . . . . 25 . . . 5055 1 289 . 1 1 28 28 ALA N N 15 122.335 0.071 . 1 . . . . 25 . . . 5055 1 290 . 1 1 29 29 LYS C C 13 179.444 0.000 . 1 . . . . 26 . . . 5055 1 291 . 1 1 29 29 LYS CA C 13 58.997 0.000 . 1 . . . . 26 . . . 5055 1 292 . 1 1 29 29 LYS CB C 13 33.074 0.000 . 1 . . . . 26 . . . 5055 1 293 . 1 1 29 29 LYS HA H 1 4.045 0.018 . 1 . . . . 26 . . . 5055 1 294 . 1 1 29 29 LYS HB2 H 1 1.983 0.017 . 2 . . . . 26 . . . 5055 1 295 . 1 1 29 29 LYS HD2 H 1 1.625 0.018 . 2 . . . . 26 . . . 5055 1 296 . 1 1 29 29 LYS HG2 H 1 1.492 0.011 . 2 . . . . 26 . . . 5055 1 297 . 1 1 29 29 LYS H H 1 7.624 0.005 . 1 . . . . 26 . . . 5055 1 298 . 1 1 29 29 LYS N N 15 119.796 0.034 . 1 . . . . 26 . . . 5055 1 299 . 1 1 30 30 LEU C C 13 178.924 0.000 . 1 . . . . 27 . . . 5055 1 300 . 1 1 30 30 LEU CA C 13 57.268 0.000 . 1 . . . . 27 . . . 5055 1 301 . 1 1 30 30 LEU CB C 13 41.699 0.074 . 1 . . . . 27 . . . 5055 1 302 . 1 1 30 30 LEU CD1 C 13 26.038 0.000 . 1 . . . . 27 . . . 5055 1 303 . 1 1 30 30 LEU CD2 C 13 24.681 0.100 . 1 . . . . 27 . . . 5055 1 304 . 1 1 30 30 LEU HA H 1 4.279 0.025 . 1 . . . . 27 . . . 5055 1 305 . 1 1 30 30 LEU HB2 H 1 1.947 0.014 . 2 . . . . 27 . . . 5055 1 306 . 1 1 30 30 LEU HB3 H 1 1.554 0.010 . 2 . . . . 27 . . . 5055 1 307 . 1 1 30 30 LEU HD11 H 1 0.816 0.016 . 2 . . . . 27 . . . 5055 1 308 . 1 1 30 30 LEU HD12 H 1 0.816 0.016 . 2 . . . . 27 . . . 5055 1 309 . 1 1 30 30 LEU HD13 H 1 0.816 0.016 . 2 . . . . 27 . . . 5055 1 310 . 1 1 30 30 LEU HD21 H 1 0.789 0.015 . 2 . . . . 27 . . . 5055 1 311 . 1 1 30 30 LEU HD22 H 1 0.789 0.015 . 2 . . . . 27 . . . 5055 1 312 . 1 1 30 30 LEU HD23 H 1 0.789 0.015 . 2 . . . . 27 . . . 5055 1 313 . 1 1 30 30 LEU H H 1 7.742 0.010 . 1 . . . . 27 . . . 5055 1 314 . 1 1 30 30 LEU N N 15 120.039 0.111 . 1 . . . . 27 . . . 5055 1 315 . 1 1 31 31 GLY C C 13 175.756 0.000 . 1 . . . . 28 . . . 5055 1 316 . 1 1 31 31 GLY CA C 13 46.873 0.055 . 1 . . . . 28 . . . 5055 1 317 . 1 1 31 31 GLY HA2 H 1 4.139 0.033 . 2 . . . . 28 . . . 5055 1 318 . 1 1 31 31 GLY HA3 H 1 3.934 0.016 . 2 . . . . 28 . . . 5055 1 319 . 1 1 31 31 GLY H H 1 8.144 0.009 . 1 . . . . 28 . . . 5055 1 320 . 1 1 31 31 GLY N N 15 107.269 0.256 . 1 . . . . 28 . . . 5055 1 321 . 1 1 32 32 LYS C C 13 177.163 0.000 . 1 . . . . 29 . . . 5055 1 322 . 1 1 32 32 LYS CA C 13 58.248 0.046 . 1 . . . . 29 . . . 5055 1 323 . 1 1 32 32 LYS CB C 13 31.987 0.000 . 1 . . . . 29 . . . 5055 1 324 . 1 1 32 32 LYS CD C 13 29.632 0.000 . 1 . . . . 29 . . . 5055 1 325 . 1 1 32 32 LYS CE C 13 42.501 0.000 . 1 . . . . 29 . . . 5055 1 326 . 1 1 32 32 LYS CG C 13 24.730 0.097 . 1 . . . . 29 . . . 5055 1 327 . 1 1 32 32 LYS HA H 1 4.117 0.024 . 1 . . . . 29 . . . 5055 1 328 . 1 1 32 32 LYS HB2 H 1 1.718 0.010 . 2 . . . . 29 . . . 5055 1 329 . 1 1 32 32 LYS HB3 H 1 1.629 0.011 . 2 . . . . 29 . . . 5055 1 330 . 1 1 32 32 LYS HD2 H 1 1.448 0.007 . 2 . . . . 29 . . . 5055 1 331 . 1 1 32 32 LYS HE2 H 1 2.688 0.016 . 2 . . . . 29 . . . 5055 1 332 . 1 1 32 32 LYS HG2 H 1 1.218 0.020 . 2 . . . . 29 . . . 5055 1 333 . 1 1 32 32 LYS HG3 H 1 0.985 0.025 . 2 . . . . 29 . . . 5055 1 334 . 1 1 32 32 LYS H H 1 7.588 0.008 . 1 . . . . 29 . . . 5055 1 335 . 1 1 32 32 LYS N N 15 120.631 0.143 . 1 . . . . 29 . . . 5055 1 336 . 1 1 33 33 TRP C C 13 176.314 0.000 . 1 . . . . 30 . . . 5055 1 337 . 1 1 33 33 TRP CA C 13 58.955 0.046 . 1 . . . . 30 . . . 5055 1 338 . 1 1 33 33 TRP CB C 13 29.857 0.036 . 1 . . . . 30 . . . 5055 1 339 . 1 1 33 33 TRP HA H 1 4.493 0.013 . 1 . . . . 30 . . . 5055 1 340 . 1 1 33 33 TRP HB2 H 1 3.447 0.025 . 1 . . . . 30 . . . 5055 1 341 . 1 1 33 33 TRP HB3 H 1 3.298 0.013 . 1 . . . . 30 . . . 5055 1 342 . 1 1 33 33 TRP HD1 H 1 7.419 0.032 . 1 . . . . 30 . . . 5055 1 343 . 1 1 33 33 TRP HE1 H 1 10.453 0.002 . 1 . . . . 30 . . . 5055 1 344 . 1 1 33 33 TRP HE3 H 1 7.675 0.034 . 1 . . . . 30 . . . 5055 1 345 . 1 1 33 33 TRP HH2 H 1 7.203 0.030 . 1 . . . . 30 . . . 5055 1 346 . 1 1 33 33 TRP H H 1 7.605 0.008 . 1 . . . . 30 . . . 5055 1 347 . 1 1 33 33 TRP HZ2 H 1 7.539 0.047 . 1 . . . . 30 . . . 5055 1 348 . 1 1 33 33 TRP HZ3 H 1 7.091 0.081 . 1 . . . . 30 . . . 5055 1 349 . 1 1 33 33 TRP N N 15 119.384 0.091 . 1 . . . . 30 . . . 5055 1 350 . 1 1 33 33 TRP NE1 N 15 129.569 0.013 . 1 . . . . 30 . . . 5055 1 351 . 1 1 34 34 GLN C C 13 175.173 0.000 . 1 . . . . 31 . . . 5055 1 352 . 1 1 34 34 GLN CA C 13 56.144 0.000 . 1 . . . . 31 . . . 5055 1 353 . 1 1 34 34 GLN CB C 13 27.486 0.000 . 1 . . . . 31 . . . 5055 1 354 . 1 1 34 34 GLN CG C 13 34.479 0.000 . 1 . . . . 31 . . . 5055 1 355 . 1 1 34 34 GLN HA H 1 4.062 0.022 . 1 . . . . 31 . . . 5055 1 356 . 1 1 34 34 GLN HB2 H 1 2.259 0.019 . 2 . . . . 31 . . . 5055 1 357 . 1 1 34 34 GLN HE21 H 1 7.441 0.001 . 2 . . . . 31 . . . 5055 1 358 . 1 1 34 34 GLN HE22 H 1 6.835 0.002 . 2 . . . . 31 . . . 5055 1 359 . 1 1 34 34 GLN HG2 H 1 2.430 0.003 . 1 . . . . 31 . . . 5055 1 360 . 1 1 34 34 GLN HG3 H 1 2.327 0.006 . 1 . . . . 31 . . . 5055 1 361 . 1 1 34 34 GLN H H 1 8.162 0.009 . 1 . . . . 31 . . . 5055 1 362 . 1 1 34 34 GLN N N 15 115.387 0.154 . 1 . . . . 31 . . . 5055 1 363 . 1 1 34 34 GLN NE2 N 15 112.501 0.018 . 1 . . . . 31 . . . 5055 1 364 . 1 1 35 35 THR C C 13 173.754 0.000 . 1 . . . . 32 . . . 5055 1 365 . 1 1 35 35 THR CA C 13 62.507 0.050 . 1 . . . . 32 . . . 5055 1 366 . 1 1 35 35 THR CB C 13 70.845 0.000 . 1 . . . . 32 . . . 5055 1 367 . 1 1 35 35 THR CG2 C 13 21.702 0.062 . 1 . . . . 32 . . . 5055 1 368 . 1 1 35 35 THR HA H 1 4.440 0.028 . 1 . . . . 32 . . . 5055 1 369 . 1 1 35 35 THR HB H 1 3.884 0.016 . 1 . . . . 32 . . . 5055 1 370 . 1 1 35 35 THR HG21 H 1 1.236 0.013 . 1 . . . . 32 . . . 5055 1 371 . 1 1 35 35 THR HG22 H 1 1.236 0.013 . 1 . . . . 32 . . . 5055 1 372 . 1 1 35 35 THR HG23 H 1 1.236 0.013 . 1 . . . . 32 . . . 5055 1 373 . 1 1 35 35 THR H H 1 8.109 0.005 . 1 . . . . 32 . . . 5055 1 374 . 1 1 35 35 THR N N 15 115.923 0.157 . 1 . . . . 32 . . . 5055 1 375 . 1 1 36 36 GLN C C 13 173.462 0.000 . 1 . . . . 33 . . . 5055 1 376 . 1 1 36 36 GLN CA C 13 57.930 0.000 . 1 . . . . 33 . . . 5055 1 377 . 1 1 36 36 GLN CB C 13 29.204 0.000 . 1 . . . . 33 . . . 5055 1 378 . 1 1 36 36 GLN CG C 13 34.303 0.074 . 1 . . . . 33 . . . 5055 1 379 . 1 1 36 36 GLN HA H 1 4.076 0.017 . 1 . . . . 33 . . . 5055 1 380 . 1 1 36 36 GLN HB2 H 1 1.926 0.014 . 2 . . . . 33 . . . 5055 1 381 . 1 1 36 36 GLN HE21 H 1 7.495 0.002 . 2 . . . . 33 . . . 5055 1 382 . 1 1 36 36 GLN HE22 H 1 6.828 0.004 . 2 . . . . 33 . . . 5055 1 383 . 1 1 36 36 GLN HG2 H 1 2.378 0.017 . 2 . . . . 33 . . . 5055 1 384 . 1 1 36 36 GLN HG3 H 1 2.210 0.007 . 2 . . . . 33 . . . 5055 1 385 . 1 1 36 36 GLN H H 1 8.558 0.006 . 1 . . . . 33 . . . 5055 1 386 . 1 1 36 36 GLN N N 15 127.581 0.027 . 1 . . . . 33 . . . 5055 1 387 . 1 1 36 36 GLN NE2 N 15 112.083 0.013 . 1 . . . . 33 . . . 5055 1 388 . 1 1 37 37 LEU C C 13 176.821 0.000 . 1 . . . . 34 . . . 5055 1 389 . 1 1 37 37 LEU CA C 13 53.633 0.000 . 1 . . . . 34 . . . 5055 1 390 . 1 1 37 37 LEU CB C 13 41.936 0.047 . 1 . . . . 34 . . . 5055 1 391 . 1 1 37 37 LEU CD1 C 13 23.323 0.012 . 1 . . . . 34 . . . 5055 1 392 . 1 1 37 37 LEU CD2 C 13 27.360 0.085 . 1 . . . . 34 . . . 5055 1 393 . 1 1 37 37 LEU HA H 1 4.868 0.029 . 1 . . . . 34 . . . 5055 1 394 . 1 1 37 37 LEU HB2 H 1 1.943 0.011 . 2 . . . . 34 . . . 5055 1 395 . 1 1 37 37 LEU HB3 H 1 1.064 0.015 . 2 . . . . 34 . . . 5055 1 396 . 1 1 37 37 LEU HD11 H 1 0.740 0.017 . 2 . . . . 34 . . . 5055 1 397 . 1 1 37 37 LEU HD12 H 1 0.740 0.017 . 2 . . . . 34 . . . 5055 1 398 . 1 1 37 37 LEU HD13 H 1 0.740 0.017 . 2 . . . . 34 . . . 5055 1 399 . 1 1 37 37 LEU HD21 H 1 0.877 0.025 . 2 . . . . 34 . . . 5055 1 400 . 1 1 37 37 LEU HD22 H 1 0.877 0.025 . 2 . . . . 34 . . . 5055 1 401 . 1 1 37 37 LEU HD23 H 1 0.877 0.025 . 2 . . . . 34 . . . 5055 1 402 . 1 1 37 37 LEU HG H 1 1.342 0.000 . 1 . . . . 34 . . . 5055 1 403 . 1 1 37 37 LEU H H 1 7.994 0.008 . 1 . . . . 34 . . . 5055 1 404 . 1 1 37 37 LEU N N 15 122.804 0.065 . 1 . . . . 34 . . . 5055 1 405 . 1 1 38 38 ILE C C 13 175.351 0.000 . 1 . . . . 35 . . . 5055 1 406 . 1 1 38 38 ILE CA C 13 61.766 0.003 . 1 . . . . 35 . . . 5055 1 407 . 1 1 38 38 ILE CB C 13 40.498 0.094 . 1 . . . . 35 . . . 5055 1 408 . 1 1 38 38 ILE CD1 C 13 13.667 0.079 . 1 . . . . 35 . . . 5055 1 409 . 1 1 38 38 ILE CG1 C 13 27.993 0.027 . 1 . . . . 35 . . . 5055 1 410 . 1 1 38 38 ILE CG2 C 13 17.964 0.000 . 1 . . . . 35 . . . 5055 1 411 . 1 1 38 38 ILE HA H 1 4.091 0.006 . 1 . . . . 35 . . . 5055 1 412 . 1 1 38 38 ILE HB H 1 1.373 0.021 . 1 . . . . 35 . . . 5055 1 413 . 1 1 38 38 ILE HD11 H 1 0.625 0.017 . 1 . . . . 35 . . . 5055 1 414 . 1 1 38 38 ILE HD12 H 1 0.625 0.017 . 1 . . . . 35 . . . 5055 1 415 . 1 1 38 38 ILE HD13 H 1 0.625 0.017 . 1 . . . . 35 . . . 5055 1 416 . 1 1 38 38 ILE HG12 H 1 0.852 0.004 . 2 . . . . 35 . . . 5055 1 417 . 1 1 38 38 ILE HG13 H 1 1.332 0.009 . 2 . . . . 35 . . . 5055 1 418 . 1 1 38 38 ILE HG21 H 1 0.882 0.027 . 1 . . . . 35 . . . 5055 1 419 . 1 1 38 38 ILE HG22 H 1 0.882 0.027 . 1 . . . . 35 . . . 5055 1 420 . 1 1 38 38 ILE HG23 H 1 0.882 0.027 . 1 . . . . 35 . . . 5055 1 421 . 1 1 38 38 ILE H H 1 9.131 0.007 . 1 . . . . 35 . . . 5055 1 422 . 1 1 38 38 ILE N N 15 125.299 0.073 . 1 . . . . 35 . . . 5055 1 423 . 1 1 39 39 SER CA C 13 58.033 0.019 . 1 . . . . 36 . . . 5055 1 424 . 1 1 39 39 SER CB C 13 63.719 0.089 . 1 . . . . 36 . . . 5055 1 425 . 1 1 39 39 SER HA H 1 4.151 0.026 . 1 . . . . 36 . . . 5055 1 426 . 1 1 39 39 SER HB2 H 1 4.025 0.017 . 2 . . . . 36 . . . 5055 1 427 . 1 1 39 39 SER HB3 H 1 3.780 0.025 . 2 . . . . 36 . . . 5055 1 428 . 1 1 39 39 SER H H 1 8.980 0.008 . 1 . . . . 36 . . . 5055 1 429 . 1 1 39 39 SER N N 15 119.899 0.116 . 1 . . . . 36 . . . 5055 1 430 . 1 1 40 40 PRO C C 13 176.859 0.000 . 1 . . . . 37 . . . 5055 1 431 . 1 1 40 40 PRO CA C 13 64.259 0.000 . 1 . . . . 37 . . . 5055 1 432 . 1 1 40 40 PRO CB C 13 32.992 0.000 . 1 . . . . 37 . . . 5055 1 433 . 1 1 40 40 PRO CD C 13 51.101 0.039 . 1 . . . . 37 . . . 5055 1 434 . 1 1 40 40 PRO CG C 13 29.207 0.040 . 1 . . . . 37 . . . 5055 1 435 . 1 1 40 40 PRO HA H 1 4.758 0.028 . 1 . . . . 37 . . . 5055 1 436 . 1 1 40 40 PRO HB2 H 1 1.971 0.006 . 1 . . . . 37 . . . 5055 1 437 . 1 1 40 40 PRO HB3 H 1 1.909 0.003 . 1 . . . . 37 . . . 5055 1 438 . 1 1 40 40 PRO HD2 H 1 3.776 0.007 . 1 . . . . 37 . . . 5055 1 439 . 1 1 40 40 PRO HD3 H 1 3.480 0.005 . 1 . . . . 37 . . . 5055 1 440 . 1 1 40 40 PRO HG2 H 1 2.331 0.024 . 2 . . . . 37 . . . 5055 1 441 . 1 1 40 40 PRO HG3 H 1 1.936 0.016 . 2 . . . . 37 . . . 5055 1 442 . 1 1 41 41 HIS C C 13 174.197 0.000 . 1 . . . . 38 . . . 5055 1 443 . 1 1 41 41 HIS CA C 13 54.862 0.011 . 1 . . . . 38 . . . 5055 1 444 . 1 1 41 41 HIS CB C 13 33.672 0.037 . 1 . . . . 38 . . . 5055 1 445 . 1 1 41 41 HIS HA H 1 5.777 0.026 . 1 . . . . 38 . . . 5055 1 446 . 1 1 41 41 HIS HB2 H 1 3.215 0.024 . 2 . . . . 38 . . . 5055 1 447 . 1 1 41 41 HIS HB3 H 1 3.051 0.018 . 2 . . . . 38 . . . 5055 1 448 . 1 1 41 41 HIS HD2 H 1 6.919 0.006 . 1 . . . . 38 . . . 5055 1 449 . 1 1 41 41 HIS HE1 H 1 7.727 0.000 . 1 . . . . 38 . . . 5055 1 450 . 1 1 41 41 HIS H H 1 8.947 0.006 . 1 . . . . 38 . . . 5055 1 451 . 1 1 41 41 HIS N N 15 125.096 0.087 . 1 . . . . 38 . . . 5055 1 452 . 1 1 42 42 PHE C C 13 173.956 0.000 . 1 . . . . 39 . . . 5055 1 453 . 1 1 42 42 PHE CA C 13 56.989 0.033 . 1 . . . . 39 . . . 5055 1 454 . 1 1 42 42 PHE CB C 13 44.159 0.055 . 1 . . . . 39 . . . 5055 1 455 . 1 1 42 42 PHE HA H 1 5.452 0.020 . 1 . . . . 39 . . . 5055 1 456 . 1 1 42 42 PHE HB2 H 1 2.910 0.033 . 2 . . . . 39 . . . 5055 1 457 . 1 1 42 42 PHE HB3 H 1 2.668 0.014 . 2 . . . . 39 . . . 5055 1 458 . 1 1 42 42 PHE HD1 H 1 7.068 0.067 . 3 . . . . 39 . . . 5055 1 459 . 1 1 42 42 PHE HE1 H 1 7.006 0.028 . 3 . . . . 39 . . . 5055 1 460 . 1 1 42 42 PHE H H 1 8.939 0.007 . 1 . . . . 39 . . . 5055 1 461 . 1 1 42 42 PHE HZ H 1 6.865 0.062 . 1 . . . . 39 . . . 5055 1 462 . 1 1 42 42 PHE N N 15 124.936 0.054 . 1 . . . . 39 . . . 5055 1 463 . 1 1 43 43 VAL C C 13 175.680 0.000 . 1 . . . . 40 . . . 5055 1 464 . 1 1 43 43 VAL CA C 13 61.759 0.000 . 1 . . . . 40 . . . 5055 1 465 . 1 1 43 43 VAL CB C 13 34.218 0.000 . 1 . . . . 40 . . . 5055 1 466 . 1 1 43 43 VAL CG1 C 13 21.902 0.095 . 1 . . . . 40 . . . 5055 1 467 . 1 1 43 43 VAL CG2 C 13 21.276 0.055 . 1 . . . . 40 . . . 5055 1 468 . 1 1 43 43 VAL HA H 1 4.842 0.033 . 1 . . . . 40 . . . 5055 1 469 . 1 1 43 43 VAL HB H 1 1.915 0.025 . 1 . . . . 40 . . . 5055 1 470 . 1 1 43 43 VAL HG11 H 1 0.824 0.011 . 2 . . . . 40 . . . 5055 1 471 . 1 1 43 43 VAL HG12 H 1 0.824 0.011 . 2 . . . . 40 . . . 5055 1 472 . 1 1 43 43 VAL HG13 H 1 0.824 0.011 . 2 . . . . 40 . . . 5055 1 473 . 1 1 43 43 VAL HG21 H 1 0.641 0.011 . 2 . . . . 40 . . . 5055 1 474 . 1 1 43 43 VAL HG22 H 1 0.641 0.011 . 2 . . . . 40 . . . 5055 1 475 . 1 1 43 43 VAL HG23 H 1 0.641 0.011 . 2 . . . . 40 . . . 5055 1 476 . 1 1 43 43 VAL H H 1 9.266 0.007 . 1 . . . . 40 . . . 5055 1 477 . 1 1 43 43 VAL N N 15 123.442 0.020 . 1 . . . . 40 . . . 5055 1 478 . 1 1 44 44 LEU C C 13 174.945 0.000 . 1 . . . . 41 . . . 5055 1 479 . 1 1 44 44 LEU CA C 13 54.289 0.001 . 1 . . . . 41 . . . 5055 1 480 . 1 1 44 44 LEU CB C 13 44.282 0.056 . 1 . . . . 41 . . . 5055 1 481 . 1 1 44 44 LEU CD1 C 13 26.296 0.048 . 1 . . . . 41 . . . 5055 1 482 . 1 1 44 44 LEU CG C 13 29.373 0.000 . 1 . . . . 41 . . . 5055 1 483 . 1 1 44 44 LEU HA H 1 5.202 0.017 . 1 . . . . 41 . . . 5055 1 484 . 1 1 44 44 LEU HB2 H 1 1.665 0.012 . 2 . . . . 41 . . . 5055 1 485 . 1 1 44 44 LEU HD11 H 1 0.863 0.014 . 2 . . . . 41 . . . 5055 1 486 . 1 1 44 44 LEU HD12 H 1 0.863 0.014 . 2 . . . . 41 . . . 5055 1 487 . 1 1 44 44 LEU HD13 H 1 0.863 0.014 . 2 . . . . 41 . . . 5055 1 488 . 1 1 44 44 LEU HG H 1 1.756 0.013 . 2 . . . . 41 . . . 5055 1 489 . 1 1 44 44 LEU H H 1 8.855 0.007 . 1 . . . . 41 . . . 5055 1 490 . 1 1 44 44 LEU N N 15 128.869 0.059 . 1 . . . . 41 . . . 5055 1 491 . 1 1 45 45 ASN C C 13 174.286 0.000 . 1 . . . . 42 . . . 5055 1 492 . 1 1 45 45 ASN CA C 13 52.444 0.038 . 1 . . . . 42 . . . 5055 1 493 . 1 1 45 45 ASN CB C 13 42.699 0.000 . 1 . . . . 42 . . . 5055 1 494 . 1 1 45 45 ASN HA H 1 5.394 0.012 . 1 . . . . 42 . . . 5055 1 495 . 1 1 45 45 ASN HB2 H 1 2.713 0.032 . 2 . . . . 42 . . . 5055 1 496 . 1 1 45 45 ASN HB3 H 1 2.563 0.014 . 2 . . . . 42 . . . 5055 1 497 . 1 1 45 45 ASN HD21 H 1 7.289 0.003 . 2 . . . . 42 . . . 5055 1 498 . 1 1 45 45 ASN HD22 H 1 6.657 0.003 . 2 . . . . 42 . . . 5055 1 499 . 1 1 45 45 ASN H H 1 9.156 0.010 . 1 . . . . 42 . . . 5055 1 500 . 1 1 45 45 ASN N N 15 121.102 0.061 . 1 . . . . 42 . . . 5055 1 501 . 1 1 45 45 ASN ND2 N 15 113.354 0.029 . 1 . . . . 42 . . . 5055 1 502 . 1 1 46 46 LYS C C 13 175.553 0.000 . 1 . . . . 43 . . . 5055 1 503 . 1 1 46 46 LYS CA C 13 56.455 0.041 . 1 . . . . 43 . . . 5055 1 504 . 1 1 46 46 LYS CB C 13 33.881 0.028 . 1 . . . . 43 . . . 5055 1 505 . 1 1 46 46 LYS CE C 13 42.464 0.073 . 1 . . . . 43 . . . 5055 1 506 . 1 1 46 46 LYS CG C 13 24.952 0.029 . 1 . . . . 43 . . . 5055 1 507 . 1 1 46 46 LYS HA H 1 4.537 0.026 . 1 . . . . 43 . . . 5055 1 508 . 1 1 46 46 LYS HB2 H 1 1.856 0.013 . 2 . . . . 43 . . . 5055 1 509 . 1 1 46 46 LYS HB3 H 1 1.606 0.014 . 2 . . . . 43 . . . 5055 1 510 . 1 1 46 46 LYS HD2 H 1 1.554 0.000 . 2 . . . . 43 . . . 5055 1 511 . 1 1 46 46 LYS HE2 H 1 2.876 0.005 . 2 . . . . 43 . . . 5055 1 512 . 1 1 46 46 LYS HG2 H 1 1.277 0.011 . 2 . . . . 43 . . . 5055 1 513 . 1 1 46 46 LYS HG3 H 1 1.180 0.021 . 2 . . . . 43 . . . 5055 1 514 . 1 1 46 46 LYS H H 1 8.326 0.006 . 1 . . . . 43 . . . 5055 1 515 . 1 1 46 46 LYS N N 15 124.497 0.124 . 1 . . . . 43 . . . 5055 1 516 . 1 1 47 47 VAL CA C 13 59.443 0.000 . 1 . . . . 44 . . . 5055 1 517 . 1 1 47 47 VAL CB C 13 32.369 0.000 . 1 . . . . 44 . . . 5055 1 518 . 1 1 47 47 VAL CG1 C 13 22.970 0.013 . 1 . . . . 44 . . . 5055 1 519 . 1 1 47 47 VAL CG2 C 13 19.283 0.018 . 1 . . . . 44 . . . 5055 1 520 . 1 1 47 47 VAL HA H 1 4.754 0.021 . 1 . . . . 44 . . . 5055 1 521 . 1 1 47 47 VAL HB H 1 2.348 0.016 . 1 . . . . 44 . . . 5055 1 522 . 1 1 47 47 VAL HG11 H 1 0.782 0.018 . 2 . . . . 44 . . . 5055 1 523 . 1 1 47 47 VAL HG12 H 1 0.782 0.018 . 2 . . . . 44 . . . 5055 1 524 . 1 1 47 47 VAL HG13 H 1 0.782 0.018 . 2 . . . . 44 . . . 5055 1 525 . 1 1 47 47 VAL HG21 H 1 0.408 0.022 . 2 . . . . 44 . . . 5055 1 526 . 1 1 47 47 VAL HG22 H 1 0.408 0.022 . 2 . . . . 44 . . . 5055 1 527 . 1 1 47 47 VAL HG23 H 1 0.408 0.022 . 2 . . . . 44 . . . 5055 1 528 . 1 1 47 47 VAL H H 1 7.946 0.006 . 1 . . . . 44 . . . 5055 1 529 . 1 1 47 47 VAL N N 15 121.356 0.076 . 1 . . . . 44 . . . 5055 1 530 . 1 1 48 48 PRO C C 13 177.657 0.000 . 1 . . . . 45 . . . 5055 1 531 . 1 1 48 48 PRO CA C 13 66.749 0.006 . 1 . . . . 45 . . . 5055 1 532 . 1 1 48 48 PRO CB C 13 31.924 0.029 . 1 . . . . 45 . . . 5055 1 533 . 1 1 48 48 PRO CD C 13 51.137 0.023 . 1 . . . . 45 . . . 5055 1 534 . 1 1 48 48 PRO CG C 13 28.609 0.035 . 1 . . . . 45 . . . 5055 1 535 . 1 1 48 48 PRO HA H 1 4.127 0.023 . 1 . . . . 45 . . . 5055 1 536 . 1 1 48 48 PRO HB2 H 1 2.302 0.046 . 2 . . . . 45 . . . 5055 1 537 . 1 1 48 48 PRO HB3 H 1 1.744 0.018 . 2 . . . . 45 . . . 5055 1 538 . 1 1 48 48 PRO HD2 H 1 3.728 0.021 . 2 . . . . 45 . . . 5055 1 539 . 1 1 48 48 PRO HD3 H 1 3.595 0.010 . 2 . . . . 45 . . . 5055 1 540 . 1 1 48 48 PRO HG2 H 1 2.057 0.057 . 2 . . . . 45 . . . 5055 1 541 . 1 1 48 48 PRO HG3 H 1 1.881 0.064 . 2 . . . . 45 . . . 5055 1 542 . 1 1 49 49 ASN C C 13 174.565 0.000 . 1 . . . . 46 . . . 5055 1 543 . 1 1 49 49 ASN CA C 13 53.753 0.000 . 1 . . . . 46 . . . 5055 1 544 . 1 1 49 49 ASN CB C 13 38.270 0.039 . 1 . . . . 46 . . . 5055 1 545 . 1 1 49 49 ASN HA H 1 4.619 0.022 . 1 . . . . 46 . . . 5055 1 546 . 1 1 49 49 ASN HB2 H 1 2.857 0.007 . 2 . . . . 46 . . . 5055 1 547 . 1 1 49 49 ASN HB3 H 1 2.789 0.007 . 2 . . . . 46 . . . 5055 1 548 . 1 1 49 49 ASN H H 1 8.313 0.007 . 1 . . . . 46 . . . 5055 1 549 . 1 1 49 49 ASN N N 15 112.842 0.117 . 1 . . . . 46 . . . 5055 1 550 . 1 1 50 50 GLY C C 13 171.194 0.000 . 1 . . . . 47 . . . 5055 1 551 . 1 1 50 50 GLY CA C 13 47.145 0.091 . 1 . . . . 47 . . . 5055 1 552 . 1 1 50 50 GLY HA2 H 1 4.390 0.014 . 2 . . . . 47 . . . 5055 1 553 . 1 1 50 50 GLY HA3 H 1 3.462 0.013 . 2 . . . . 47 . . . 5055 1 554 . 1 1 50 50 GLY H H 1 7.606 0.005 . 1 . . . . 47 . . . 5055 1 555 . 1 1 50 50 GLY N N 15 107.533 0.126 . 1 . . . . 47 . . . 5055 1 556 . 1 1 51 51 PHE C C 13 173.931 0.000 . 1 . . . . 48 . . . 5055 1 557 . 1 1 51 51 PHE CA C 13 57.358 0.047 . 1 . . . . 48 . . . 5055 1 558 . 1 1 51 51 PHE CB C 13 44.260 0.025 . 1 . . . . 48 . . . 5055 1 559 . 1 1 51 51 PHE HA H 1 5.215 0.013 . 1 . . . . 48 . . . 5055 1 560 . 1 1 51 51 PHE HB2 H 1 2.944 0.019 . 2 . . . . 48 . . . 5055 1 561 . 1 1 51 51 PHE HB3 H 1 2.504 0.021 . 2 . . . . 48 . . . 5055 1 562 . 1 1 51 51 PHE HD1 H 1 7.021 0.013 . 3 . . . . 48 . . . 5055 1 563 . 1 1 51 51 PHE HE1 H 1 7.444 0.029 . 3 . . . . 48 . . . 5055 1 564 . 1 1 51 51 PHE H H 1 9.082 0.007 . 1 . . . . 48 . . . 5055 1 565 . 1 1 51 51 PHE HZ H 1 7.364 0.000 . 1 . . . . 48 . . . 5055 1 566 . 1 1 51 51 PHE N N 15 123.454 0.016 . 1 . . . . 48 . . . 5055 1 567 . 1 1 52 52 SER C C 13 173.500 0.000 . 1 . . . . 49 . . . 5055 1 568 . 1 1 52 52 SER CA C 13 56.763 0.031 . 1 . . . . 49 . . . 5055 1 569 . 1 1 52 52 SER CB C 13 65.974 0.044 . 1 . . . . 49 . . . 5055 1 570 . 1 1 52 52 SER HA H 1 5.533 0.027 . 1 . . . . 49 . . . 5055 1 571 . 1 1 52 52 SER HB2 H 1 3.758 0.022 . 2 . . . . 49 . . . 5055 1 572 . 1 1 52 52 SER HB3 H 1 3.673 0.016 . 2 . . . . 49 . . . 5055 1 573 . 1 1 52 52 SER H H 1 9.298 0.010 . 1 . . . . 49 . . . 5055 1 574 . 1 1 52 52 SER N N 15 117.367 0.064 . 1 . . . . 49 . . . 5055 1 575 . 1 1 53 53 VAL C C 13 173.931 0.000 . 1 . . . . 50 . . . 5055 1 576 . 1 1 53 53 VAL CA C 13 60.760 0.017 . 1 . . . . 50 . . . 5055 1 577 . 1 1 53 53 VAL CB C 13 35.550 0.025 . 1 . . . . 50 . . . 5055 1 578 . 1 1 53 53 VAL CG1 C 13 22.021 0.054 . 1 . . . . 50 . . . 5055 1 579 . 1 1 53 53 VAL CG2 C 13 22.327 0.041 . 1 . . . . 50 . . . 5055 1 580 . 1 1 53 53 VAL HA H 1 5.187 0.012 . 1 . . . . 50 . . . 5055 1 581 . 1 1 53 53 VAL HB H 1 1.863 0.008 . 1 . . . . 50 . . . 5055 1 582 . 1 1 53 53 VAL HG11 H 1 0.958 0.012 . 2 . . . . 50 . . . 5055 1 583 . 1 1 53 53 VAL HG12 H 1 0.958 0.012 . 2 . . . . 50 . . . 5055 1 584 . 1 1 53 53 VAL HG13 H 1 0.958 0.012 . 2 . . . . 50 . . . 5055 1 585 . 1 1 53 53 VAL HG21 H 1 0.989 0.021 . 2 . . . . 50 . . . 5055 1 586 . 1 1 53 53 VAL HG22 H 1 0.989 0.021 . 2 . . . . 50 . . . 5055 1 587 . 1 1 53 53 VAL HG23 H 1 0.989 0.021 . 2 . . . . 50 . . . 5055 1 588 . 1 1 53 53 VAL H H 1 9.014 0.016 . 1 . . . . 50 . . . 5055 1 589 . 1 1 53 53 VAL N N 15 125.472 0.029 . 1 . . . . 50 . . . 5055 1 590 . 1 1 54 54 GLU C C 13 174.717 0.000 . 1 . . . . 51 . . . 5055 1 591 . 1 1 54 54 GLU CA C 13 54.890 0.007 . 1 . . . . 51 . . . 5055 1 592 . 1 1 54 54 GLU CB C 13 33.862 0.070 . 1 . . . . 51 . . . 5055 1 593 . 1 1 54 54 GLU CG C 13 37.376 0.009 . 1 . . . . 51 . . . 5055 1 594 . 1 1 54 54 GLU HA H 1 5.061 0.025 . 1 . . . . 51 . . . 5055 1 595 . 1 1 54 54 GLU HB2 H 1 1.978 0.027 . 2 . . . . 51 . . . 5055 1 596 . 1 1 54 54 GLU HB3 H 1 1.864 0.020 . 2 . . . . 51 . . . 5055 1 597 . 1 1 54 54 GLU HG2 H 1 2.045 0.009 . 2 . . . . 51 . . . 5055 1 598 . 1 1 54 54 GLU H H 1 8.913 0.008 . 1 . . . . 51 . . . 5055 1 599 . 1 1 54 54 GLU N N 15 125.952 0.040 . 1 . . . . 51 . . . 5055 1 600 . 1 1 55 55 ALA C C 13 175.579 0.000 . 1 . . . . 52 . . . 5055 1 601 . 1 1 55 55 ALA CA C 13 50.651 0.046 . 1 . . . . 52 . . . 5055 1 602 . 1 1 55 55 ALA CB C 13 24.160 0.000 . 1 . . . . 52 . . . 5055 1 603 . 1 1 55 55 ALA HA H 1 5.063 0.024 . 1 . . . . 52 . . . 5055 1 604 . 1 1 55 55 ALA HB1 H 1 0.661 0.015 . 1 . . . . 52 . . . 5055 1 605 . 1 1 55 55 ALA HB2 H 1 0.661 0.015 . 1 . . . . 52 . . . 5055 1 606 . 1 1 55 55 ALA HB3 H 1 0.661 0.015 . 1 . . . . 52 . . . 5055 1 607 . 1 1 55 55 ALA H H 1 9.172 0.013 . 1 . . . . 52 . . . 5055 1 608 . 1 1 55 55 ALA N N 15 126.111 0.010 . 1 . . . . 52 . . . 5055 1 609 . 1 1 56 56 SER C C 13 173.995 0.000 . 1 . . . . 53 . . . 5055 1 610 . 1 1 56 56 SER CA C 13 56.759 0.022 . 1 . . . . 53 . . . 5055 1 611 . 1 1 56 56 SER CB C 13 65.257 0.020 . 1 . . . . 53 . . . 5055 1 612 . 1 1 56 56 SER HA H 1 5.266 0.024 . 1 . . . . 53 . . . 5055 1 613 . 1 1 56 56 SER HB2 H 1 3.711 0.027 . 2 . . . . 53 . . . 5055 1 614 . 1 1 56 56 SER H H 1 8.401 0.010 . 1 . . . . 53 . . . 5055 1 615 . 1 1 56 56 SER N N 15 116.007 0.126 . 1 . . . . 53 . . . 5055 1 616 . 1 1 57 57 ILE C C 13 174.539 0.000 . 1 . . . . 54 . . . 5055 1 617 . 1 1 57 57 ILE CA C 13 61.760 0.003 . 1 . . . . 54 . . . 5055 1 618 . 1 1 57 57 ILE CB C 13 42.924 0.000 . 1 . . . . 54 . . . 5055 1 619 . 1 1 57 57 ILE CD1 C 13 15.627 0.047 . 1 . . . . 54 . . . 5055 1 620 . 1 1 57 57 ILE CG2 C 13 19.292 0.031 . 1 . . . . 54 . . . 5055 1 621 . 1 1 57 57 ILE HA H 1 4.214 0.023 . 1 . . . . 54 . . . 5055 1 622 . 1 1 57 57 ILE HB H 1 1.692 0.027 . 1 . . . . 54 . . . 5055 1 623 . 1 1 57 57 ILE HD11 H 1 0.743 0.017 . 1 . . . . 54 . . . 5055 1 624 . 1 1 57 57 ILE HD12 H 1 0.743 0.017 . 1 . . . . 54 . . . 5055 1 625 . 1 1 57 57 ILE HD13 H 1 0.743 0.017 . 1 . . . . 54 . . . 5055 1 626 . 1 1 57 57 ILE HG21 H 1 0.993 0.030 . 1 . . . . 54 . . . 5055 1 627 . 1 1 57 57 ILE HG22 H 1 0.993 0.030 . 1 . . . . 54 . . . 5055 1 628 . 1 1 57 57 ILE HG23 H 1 0.993 0.030 . 1 . . . . 54 . . . 5055 1 629 . 1 1 57 57 ILE HG12 H 1 1.354 0.020 . 2 . . . . 54 . . . 5055 1 630 . 1 1 57 57 ILE H H 1 8.738 0.008 . 1 . . . . 54 . . . 5055 1 631 . 1 1 57 57 ILE N N 15 124.718 0.068 . 1 . . . . 54 . . . 5055 1 632 . 1 1 58 58 GLY C C 13 172.981 0.000 . 1 . . . . 55 . . . 5055 1 633 . 1 1 58 58 GLY CA C 13 45.850 0.030 . 1 . . . . 55 . . . 5055 1 634 . 1 1 58 58 GLY HA2 H 1 4.703 0.012 . 2 . . . . 55 . . . 5055 1 635 . 1 1 58 58 GLY HA3 H 1 3.688 0.022 . 2 . . . . 55 . . . 5055 1 636 . 1 1 58 58 GLY H H 1 8.672 0.009 . 1 . . . . 55 . . . 5055 1 637 . 1 1 58 58 GLY N N 15 116.329 0.055 . 1 . . . . 55 . . . 5055 1 638 . 1 1 59 59 THR CA C 13 60.797 0.009 . 1 . . . . 56 . . . 5055 1 639 . 1 1 59 59 THR CB C 13 71.926 0.000 . 1 . . . . 56 . . . 5055 1 640 . 1 1 59 59 THR CG2 C 13 21.684 0.062 . 1 . . . . 56 . . . 5055 1 641 . 1 1 59 59 THR HA H 1 5.485 0.024 . 1 . . . . 56 . . . 5055 1 642 . 1 1 59 59 THR HB H 1 4.438 0.021 . 1 . . . . 56 . . . 5055 1 643 . 1 1 59 59 THR HG1 H 1 5.841 0.016 . 1 . . . . 56 . . . 5055 1 644 . 1 1 59 59 THR HG21 H 1 1.242 0.011 . 1 . . . . 56 . . . 5055 1 645 . 1 1 59 59 THR HG22 H 1 1.242 0.011 . 1 . . . . 56 . . . 5055 1 646 . 1 1 59 59 THR HG23 H 1 1.242 0.011 . 1 . . . . 56 . . . 5055 1 647 . 1 1 59 59 THR H H 1 7.562 0.006 . 1 . . . . 56 . . . 5055 1 648 . 1 1 59 59 THR N N 15 112.469 0.027 . 1 . . . . 56 . . . 5055 1 649 . 1 1 60 60 PRO C C 13 176.681 0.000 . 1 . . . . 57 . . . 5055 1 650 . 1 1 60 60 PRO CA C 13 64.884 0.000 . 1 . . . . 57 . . . 5055 1 651 . 1 1 60 60 PRO CB C 13 33.122 0.063 . 1 . . . . 57 . . . 5055 1 652 . 1 1 60 60 PRO CD C 13 51.971 0.000 . 1 . . . . 57 . . . 5055 1 653 . 1 1 60 60 PRO CG C 13 28.537 0.074 . 1 . . . . 57 . . . 5055 1 654 . 1 1 60 60 PRO HA H 1 4.482 0.007 . 1 . . . . 57 . . . 5055 1 655 . 1 1 60 60 PRO HB2 H 1 2.545 0.013 . 2 . . . . 57 . . . 5055 1 656 . 1 1 60 60 PRO HB3 H 1 1.901 0.025 . 2 . . . . 57 . . . 5055 1 657 . 1 1 60 60 PRO HD2 H 1 4.192 0.014 . 2 . . . . 57 . . . 5055 1 658 . 1 1 60 60 PRO HD3 H 1 3.824 0.015 . 2 . . . . 57 . . . 5055 1 659 . 1 1 60 60 PRO HG2 H 1 2.229 0.023 . 2 . . . . 57 . . . 5055 1 660 . 1 1 60 60 PRO HG3 H 1 1.994 0.025 . 2 . . . . 57 . . . 5055 1 661 . 1 1 61 61 LEU C C 13 176.187 0.000 . 1 . . . . 58 . . . 5055 1 662 . 1 1 61 61 LEU CA C 13 54.378 0.000 . 1 . . . . 58 . . . 5055 1 663 . 1 1 61 61 LEU CB C 13 44.235 0.008 . 1 . . . . 58 . . . 5055 1 664 . 1 1 61 61 LEU CD1 C 13 22.630 0.000 . 1 . . . . 58 . . . 5055 1 665 . 1 1 61 61 LEU HA H 1 4.441 0.025 . 1 . . . . 58 . . . 5055 1 666 . 1 1 61 61 LEU HB2 H 1 1.621 0.004 . 2 . . . . 58 . . . 5055 1 667 . 1 1 61 61 LEU HB3 H 1 1.548 0.001 . 2 . . . . 58 . . . 5055 1 668 . 1 1 61 61 LEU HD11 H 1 0.844 0.009 . 2 . . . . 58 . . . 5055 1 669 . 1 1 61 61 LEU HD12 H 1 0.844 0.009 . 2 . . . . 58 . . . 5055 1 670 . 1 1 61 61 LEU HD13 H 1 0.844 0.009 . 2 . . . . 58 . . . 5055 1 671 . 1 1 61 61 LEU H H 1 7.925 0.008 . 1 . . . . 58 . . . 5055 1 672 . 1 1 61 61 LEU N N 15 114.988 0.056 . 1 . . . . 58 . . . 5055 1 673 . 1 1 62 62 GLY C C 13 173.069 0.000 . 1 . . . . 59 . . . 5055 1 674 . 1 1 62 62 GLY CA C 13 44.394 0.047 . 1 . . . . 59 . . . 5055 1 675 . 1 1 62 62 GLY HA2 H 1 4.457 0.021 . 2 . . . . 59 . . . 5055 1 676 . 1 1 62 62 GLY HA3 H 1 3.771 0.010 . 2 . . . . 59 . . . 5055 1 677 . 1 1 62 62 GLY H H 1 7.252 0.008 . 1 . . . . 59 . . . 5055 1 678 . 1 1 62 62 GLY N N 15 107.770 0.237 . 1 . . . . 59 . . . 5055 1 679 . 1 1 63 63 ASN C C 13 174.945 0.000 . 1 . . . . 60 . . . 5055 1 680 . 1 1 63 63 ASN CA C 13 54.108 0.064 . 1 . . . . 60 . . . 5055 1 681 . 1 1 63 63 ASN CB C 13 39.892 0.027 . 1 . . . . 60 . . . 5055 1 682 . 1 1 63 63 ASN HA H 1 5.098 0.009 . 1 . . . . 60 . . . 5055 1 683 . 1 1 63 63 ASN HB2 H 1 2.727 0.019 . 2 . . . . 60 . . . 5055 1 684 . 1 1 63 63 ASN HB3 H 1 2.646 0.017 . 2 . . . . 60 . . . 5055 1 685 . 1 1 63 63 ASN HD21 H 1 7.453 0.002 . 2 . . . . 60 . . . 5055 1 686 . 1 1 63 63 ASN HD22 H 1 6.850 0.004 . 2 . . . . 60 . . . 5055 1 687 . 1 1 63 63 ASN H H 1 8.618 0.006 . 1 . . . . 60 . . . 5055 1 688 . 1 1 63 63 ASN N N 15 119.062 0.043 . 1 . . . . 60 . . . 5055 1 689 . 1 1 63 63 ASN ND2 N 15 112.876 0.032 . 1 . . . . 60 . . . 5055 1 690 . 1 1 64 64 LEU C C 13 176.060 0.000 . 1 . . . . 61 . . . 5055 1 691 . 1 1 64 64 LEU CA C 13 53.647 0.000 . 1 . . . . 61 . . . 5055 1 692 . 1 1 64 64 LEU CB C 13 43.883 0.073 . 1 . . . . 61 . . . 5055 1 693 . 1 1 64 64 LEU CD1 C 13 26.701 0.053 . 1 . . . . 61 . . . 5055 1 694 . 1 1 64 64 LEU CD2 C 13 24.139 0.000 . 1 . . . . 61 . . . 5055 1 695 . 1 1 64 64 LEU HA H 1 4.659 0.023 . 1 . . . . 61 . . . 5055 1 696 . 1 1 64 64 LEU HB2 H 1 1.771 0.018 . 2 . . . . 61 . . . 5055 1 697 . 1 1 64 64 LEU HB3 H 1 1.307 0.024 . 2 . . . . 61 . . . 5055 1 698 . 1 1 64 64 LEU HD11 H 1 0.710 0.020 . 2 . . . . 61 . . . 5055 1 699 . 1 1 64 64 LEU HD12 H 1 0.710 0.020 . 2 . . . . 61 . . . 5055 1 700 . 1 1 64 64 LEU HD13 H 1 0.710 0.020 . 2 . . . . 61 . . . 5055 1 701 . 1 1 64 64 LEU HD21 H 1 0.662 0.015 . 2 . . . . 61 . . . 5055 1 702 . 1 1 64 64 LEU HD22 H 1 0.662 0.015 . 2 . . . . 61 . . . 5055 1 703 . 1 1 64 64 LEU HD23 H 1 0.662 0.015 . 2 . . . . 61 . . . 5055 1 704 . 1 1 64 64 LEU HG H 1 1.490 0.020 . 1 . . . . 61 . . . 5055 1 705 . 1 1 64 64 LEU H H 1 9.273 0.008 . 1 . . . . 61 . . . 5055 1 706 . 1 1 64 64 LEU N N 15 122.010 0.049 . 1 . . . . 61 . . . 5055 1 707 . 1 1 65 65 LEU C C 13 176.010 0.000 . 1 . . . . 62 . . . 5055 1 708 . 1 1 65 65 LEU CA C 13 54.959 0.000 . 1 . . . . 62 . . . 5055 1 709 . 1 1 65 65 LEU CB C 13 46.012 0.000 . 1 . . . . 62 . . . 5055 1 710 . 1 1 65 65 LEU CD1 C 13 24.879 0.023 . 1 . . . . 62 . . . 5055 1 711 . 1 1 65 65 LEU CG C 13 28.040 0.010 . 1 . . . . 62 . . . 5055 1 712 . 1 1 65 65 LEU HA H 1 5.299 0.009 . 1 . . . . 62 . . . 5055 1 713 . 1 1 65 65 LEU HB2 H 1 1.610 0.019 . 2 . . . . 62 . . . 5055 1 714 . 1 1 65 65 LEU HB3 H 1 1.500 0.021 . 2 . . . . 62 . . . 5055 1 715 . 1 1 65 65 LEU HD11 H 1 0.872 0.024 . 2 . . . . 62 . . . 5055 1 716 . 1 1 65 65 LEU HD12 H 1 0.872 0.024 . 2 . . . . 62 . . . 5055 1 717 . 1 1 65 65 LEU HD13 H 1 0.872 0.024 . 2 . . . . 62 . . . 5055 1 718 . 1 1 65 65 LEU HG H 1 1.459 0.024 . 1 . . . . 62 . . . 5055 1 719 . 1 1 65 65 LEU H H 1 8.443 0.008 . 1 . . . . 62 . . . 5055 1 720 . 1 1 65 65 LEU N N 15 125.117 0.079 . 1 . . . . 62 . . . 5055 1 721 . 1 1 66 66 ALA C C 13 174.438 0.000 . 1 . . . . 63 . . . 5055 1 722 . 1 1 66 66 ALA CA C 13 51.878 0.000 . 1 . . . . 63 . . . 5055 1 723 . 1 1 66 66 ALA CB C 13 25.823 0.014 . 1 . . . . 63 . . . 5055 1 724 . 1 1 66 66 ALA HA H 1 4.860 0.020 . 1 . . . . 63 . . . 5055 1 725 . 1 1 66 66 ALA HB1 H 1 1.346 0.011 . 1 . . . . 63 . . . 5055 1 726 . 1 1 66 66 ALA HB2 H 1 1.346 0.011 . 1 . . . . 63 . . . 5055 1 727 . 1 1 66 66 ALA HB3 H 1 1.346 0.011 . 1 . . . . 63 . . . 5055 1 728 . 1 1 66 66 ALA H H 1 8.693 0.006 . 1 . . . . 63 . . . 5055 1 729 . 1 1 66 66 ALA N N 15 126.757 0.026 . 1 . . . . 63 . . . 5055 1 730 . 1 1 67 67 SER C C 13 172.765 0.000 . 1 . . . . 64 . . . 5055 1 731 . 1 1 67 67 SER CA C 13 57.362 0.028 . 1 . . . . 64 . . . 5055 1 732 . 1 1 67 67 SER CB C 13 67.357 0.019 . 1 . . . . 64 . . . 5055 1 733 . 1 1 67 67 SER HA H 1 5.655 0.026 . 1 . . . . 64 . . . 5055 1 734 . 1 1 67 67 SER HB2 H 1 3.839 0.020 . 2 . . . . 64 . . . 5055 1 735 . 1 1 67 67 SER H H 1 8.386 0.009 . 1 . . . . 64 . . . 5055 1 736 . 1 1 67 67 SER N N 15 113.719 0.219 . 1 . . . . 64 . . . 5055 1 737 . 1 1 68 68 ALA C C 13 175.731 0.000 . 1 . . . . 65 . . . 5055 1 738 . 1 1 68 68 ALA CA C 13 53.444 0.000 . 1 . . . . 65 . . . 5055 1 739 . 1 1 68 68 ALA CB C 13 24.857 0.010 . 1 . . . . 65 . . . 5055 1 740 . 1 1 68 68 ALA HA H 1 4.669 0.019 . 1 . . . . 65 . . . 5055 1 741 . 1 1 68 68 ALA HB1 H 1 1.505 0.024 . 1 . . . . 65 . . . 5055 1 742 . 1 1 68 68 ALA HB2 H 1 1.505 0.024 . 1 . . . . 65 . . . 5055 1 743 . 1 1 68 68 ALA HB3 H 1 1.505 0.024 . 1 . . . . 65 . . . 5055 1 744 . 1 1 68 68 ALA H H 1 8.746 0.007 . 1 . . . . 65 . . . 5055 1 745 . 1 1 68 68 ALA N N 15 121.861 0.066 . 1 . . . . 65 . . . 5055 1 746 . 1 1 69 69 THR C C 13 174.096 0.000 . 1 . . . . 66 . . . 5055 1 747 . 1 1 69 69 THR CA C 13 61.146 0.015 . 1 . . . . 66 . . . 5055 1 748 . 1 1 69 69 THR CB C 13 72.350 0.017 . 1 . . . . 66 . . . 5055 1 749 . 1 1 69 69 THR CG2 C 13 21.267 0.064 . 1 . . . . 66 . . . 5055 1 750 . 1 1 69 69 THR HA H 1 5.573 0.020 . 1 . . . . 66 . . . 5055 1 751 . 1 1 69 69 THR HB H 1 3.901 0.008 . 1 . . . . 66 . . . 5055 1 752 . 1 1 69 69 THR HG21 H 1 1.036 0.016 . 1 . . . . 66 . . . 5055 1 753 . 1 1 69 69 THR HG22 H 1 1.036 0.016 . 1 . . . . 66 . . . 5055 1 754 . 1 1 69 69 THR HG23 H 1 1.036 0.016 . 1 . . . . 66 . . . 5055 1 755 . 1 1 69 69 THR H H 1 8.518 0.010 . 1 . . . . 66 . . . 5055 1 756 . 1 1 69 69 THR N N 15 115.364 0.180 . 1 . . . . 66 . . . 5055 1 757 . 1 1 70 70 SER C C 13 173.703 0.000 . 1 . . . . 67 . . . 5055 1 758 . 1 1 70 70 SER CA C 13 58.019 0.000 . 1 . . . . 67 . . . 5055 1 759 . 1 1 70 70 SER CB C 13 64.300 0.023 . 1 . . . . 67 . . . 5055 1 760 . 1 1 70 70 SER HA H 1 4.747 0.024 . 1 . . . . 67 . . . 5055 1 761 . 1 1 70 70 SER HB2 H 1 3.919 0.025 . 1 . . . . 67 . . . 5055 1 762 . 1 1 70 70 SER HB3 H 1 3.657 0.015 . 1 . . . . 67 . . . 5055 1 763 . 1 1 70 70 SER H H 1 8.757 0.007 . 1 . . . . 67 . . . 5055 1 764 . 1 1 70 70 SER N N 15 117.950 0.119 . 1 . . . . 67 . . . 5055 1 765 . 1 1 71 71 ASP C C 13 175.376 0.000 . 1 . . . . 68 . . . 5055 1 766 . 1 1 71 71 ASP CA C 13 56.364 0.000 . 1 . . . . 68 . . . 5055 1 767 . 1 1 71 71 ASP CB C 13 40.587 0.000 . 1 . . . . 68 . . . 5055 1 768 . 1 1 71 71 ASP HA H 1 4.787 0.012 . 1 . . . . 68 . . . 5055 1 769 . 1 1 71 71 ASP HB2 H 1 2.889 0.015 . 1 . . . . 68 . . . 5055 1 770 . 1 1 71 71 ASP HB3 H 1 2.790 0.021 . 1 . . . . 68 . . . 5055 1 771 . 1 1 71 71 ASP H H 1 8.718 0.010 . 1 . . . . 68 . . . 5055 1 772 . 1 1 71 71 ASP N N 15 122.062 0.078 . 1 . . . . 68 . . . 5055 1 773 . 1 1 72 72 ASP C C 13 175.832 0.000 . 1 . . . . 69 . . . 5055 1 774 . 1 1 72 72 ASP CA C 13 53.090 0.000 . 1 . . . . 69 . . . 5055 1 775 . 1 1 72 72 ASP CB C 13 45.443 0.049 . 1 . . . . 69 . . . 5055 1 776 . 1 1 72 72 ASP HA H 1 4.975 0.014 . 1 . . . . 69 . . . 5055 1 777 . 1 1 72 72 ASP HB2 H 1 2.625 0.017 . 2 . . . . 69 . . . 5055 1 778 . 1 1 72 72 ASP H H 1 7.905 0.010 . 1 . . . . 69 . . . 5055 1 779 . 1 1 72 72 ASP N N 15 119.669 0.021 . 1 . . . . 69 . . . 5055 1 780 . 1 1 73 73 MET C C 13 177.163 0.000 . 1 . . . . 70 . . . 5055 1 781 . 1 1 73 73 MET CA C 13 59.787 0.046 . 1 . . . . 70 . . . 5055 1 782 . 1 1 73 73 MET CB C 13 33.041 0.050 . 1 . . . . 70 . . . 5055 1 783 . 1 1 73 73 MET CE C 13 17.964 0.000 . 1 . . . . 70 . . . 5055 1 784 . 1 1 73 73 MET CG C 13 31.704 0.000 . 1 . . . . 70 . . . 5055 1 785 . 1 1 73 73 MET HA H 1 3.384 0.012 . 1 . . . . 70 . . . 5055 1 786 . 1 1 73 73 MET HB2 H 1 1.046 0.012 . 2 . . . . 70 . . . 5055 1 787 . 1 1 73 73 MET HB3 H 1 0.577 0.036 . 2 . . . . 70 . . . 5055 1 788 . 1 1 73 73 MET HE1 H 1 1.476 0.018 . 1 . . . . 70 . . . 5055 1 789 . 1 1 73 73 MET HE2 H 1 1.476 0.018 . 1 . . . . 70 . . . 5055 1 790 . 1 1 73 73 MET HE3 H 1 1.476 0.018 . 1 . . . . 70 . . . 5055 1 791 . 1 1 73 73 MET HG2 H 1 1.723 0.015 . 2 . . . . 70 . . . 5055 1 792 . 1 1 73 73 MET HG3 H 1 1.639 0.015 . 2 . . . . 70 . . . 5055 1 793 . 1 1 73 73 MET H H 1 8.565 0.008 . 1 . . . . 70 . . . 5055 1 794 . 1 1 73 73 MET N N 15 126.955 0.069 . 1 . . . . 70 . . . 5055 1 795 . 1 1 74 74 TYR C C 13 176.200 0.000 . 1 . . . . 71 . . . 5055 1 796 . 1 1 74 74 TYR CA C 13 63.009 0.000 . 1 . . . . 71 . . . 5055 1 797 . 1 1 74 74 TYR CB C 13 36.970 0.016 . 1 . . . . 71 . . . 5055 1 798 . 1 1 74 74 TYR HA H 1 3.794 0.009 . 1 . . . . 71 . . . 5055 1 799 . 1 1 74 74 TYR HB2 H 1 2.968 0.015 . 2 . . . . 71 . . . 5055 1 800 . 1 1 74 74 TYR HB3 H 1 2.765 0.028 . 2 . . . . 71 . . . 5055 1 801 . 1 1 74 74 TYR HD1 H 1 6.707 0.022 . 3 . . . . 71 . . . 5055 1 802 . 1 1 74 74 TYR HE1 H 1 6.324 0.008 . 3 . . . . 71 . . . 5055 1 803 . 1 1 74 74 TYR H H 1 7.829 0.007 . 1 . . . . 71 . . . 5055 1 804 . 1 1 74 74 TYR N N 15 117.565 0.058 . 1 . . . . 71 . . . 5055 1 805 . 1 1 75 75 LYS C C 13 179.786 0.000 . 1 . . . . 72 . . . 5055 1 806 . 1 1 75 75 LYS CA C 13 60.498 0.000 . 1 . . . . 72 . . . 5055 1 807 . 1 1 75 75 LYS CB C 13 32.998 0.023 . 1 . . . . 72 . . . 5055 1 808 . 1 1 75 75 LYS HA H 1 4.083 0.018 . 1 . . . . 72 . . . 5055 1 809 . 1 1 75 75 LYS HB2 H 1 2.112 0.008 . 2 . . . . 72 . . . 5055 1 810 . 1 1 75 75 LYS HB3 H 1 2.058 0.032 . 2 . . . . 72 . . . 5055 1 811 . 1 1 75 75 LYS HE2 H 1 2.666 0.000 . 2 . . . . 72 . . . 5055 1 812 . 1 1 75 75 LYS H H 1 8.090 0.005 . 1 . . . . 72 . . . 5055 1 813 . 1 1 75 75 LYS N N 15 121.665 0.009 . 1 . . . . 72 . . . 5055 1 814 . 1 1 76 76 ALA C C 13 179.203 0.000 . 1 . . . . 73 . . . 5055 1 815 . 1 1 76 76 ALA CA C 13 55.520 0.000 . 1 . . . . 73 . . . 5055 1 816 . 1 1 76 76 ALA CB C 13 18.007 0.023 . 1 . . . . 73 . . . 5055 1 817 . 1 1 76 76 ALA HA H 1 4.068 0.014 . 1 . . . . 73 . . . 5055 1 818 . 1 1 76 76 ALA HB1 H 1 1.403 0.025 . 1 . . . . 73 . . . 5055 1 819 . 1 1 76 76 ALA HB2 H 1 1.403 0.025 . 1 . . . . 73 . . . 5055 1 820 . 1 1 76 76 ALA HB3 H 1 1.403 0.025 . 1 . . . . 73 . . . 5055 1 821 . 1 1 76 76 ALA H H 1 7.815 0.007 . 1 . . . . 73 . . . 5055 1 822 . 1 1 76 76 ALA N N 15 121.751 0.027 . 1 . . . . 73 . . . 5055 1 823 . 1 1 77 77 ILE C C 13 178.671 0.000 . 1 . . . . 74 . . . 5055 1 824 . 1 1 77 77 ILE CA C 13 66.788 0.011 . 1 . . . . 74 . . . 5055 1 825 . 1 1 77 77 ILE CB C 13 38.658 0.000 . 1 . . . . 74 . . . 5055 1 826 . 1 1 77 77 ILE CD1 C 13 14.800 0.062 . 1 . . . . 74 . . . 5055 1 827 . 1 1 77 77 ILE CG1 C 13 31.230 0.087 . 1 . . . . 74 . . . 5055 1 828 . 1 1 77 77 ILE CG2 C 13 18.611 0.082 . 1 . . . . 74 . . . 5055 1 829 . 1 1 77 77 ILE HA H 1 3.468 0.017 . 1 . . . . 74 . . . 5055 1 830 . 1 1 77 77 ILE HB H 1 1.948 0.016 . 1 . . . . 74 . . . 5055 1 831 . 1 1 77 77 ILE HD11 H 1 0.651 0.016 . 1 . . . . 74 . . . 5055 1 832 . 1 1 77 77 ILE HD12 H 1 0.651 0.016 . 1 . . . . 74 . . . 5055 1 833 . 1 1 77 77 ILE HD13 H 1 0.651 0.016 . 1 . . . . 74 . . . 5055 1 834 . 1 1 77 77 ILE HG12 H 1 2.029 0.017 . 2 . . . . 74 . . . 5055 1 835 . 1 1 77 77 ILE HG13 H 1 0.711 0.023 . 2 . . . . 74 . . . 5055 1 836 . 1 1 77 77 ILE HG21 H 1 0.854 0.018 . 1 . . . . 74 . . . 5055 1 837 . 1 1 77 77 ILE HG22 H 1 0.854 0.018 . 1 . . . . 74 . . . 5055 1 838 . 1 1 77 77 ILE HG23 H 1 0.854 0.018 . 1 . . . . 74 . . . 5055 1 839 . 1 1 77 77 ILE H H 1 8.011 0.006 . 1 . . . . 74 . . . 5055 1 840 . 1 1 77 77 ILE N N 15 117.564 0.059 . 1 . . . . 74 . . . 5055 1 841 . 1 1 78 78 ASN C C 13 176.567 0.000 . 1 . . . . 75 . . . 5055 1 842 . 1 1 78 78 ASN CA C 13 56.717 0.059 . 1 . . . . 75 . . . 5055 1 843 . 1 1 78 78 ASN CB C 13 38.699 0.026 . 1 . . . . 75 . . . 5055 1 844 . 1 1 78 78 ASN HA H 1 4.435 0.032 . 1 . . . . 75 . . . 5055 1 845 . 1 1 78 78 ASN HB2 H 1 3.038 0.027 . 2 . . . . 75 . . . 5055 1 846 . 1 1 78 78 ASN HB3 H 1 2.949 0.016 . 2 . . . . 75 . . . 5055 1 847 . 1 1 78 78 ASN HD21 H 1 7.671 0.003 . 2 . . . . 75 . . . 5055 1 848 . 1 1 78 78 ASN HD22 H 1 6.894 0.003 . 2 . . . . 75 . . . 5055 1 849 . 1 1 78 78 ASN H H 1 8.357 0.009 . 1 . . . . 75 . . . 5055 1 850 . 1 1 78 78 ASN N N 15 119.829 0.044 . 1 . . . . 75 . . . 5055 1 851 . 1 1 78 78 ASN ND2 N 15 111.660 0.033 . 1 . . . . 75 . . . 5055 1 852 . 1 1 79 79 GLU C C 13 179.533 0.000 . 1 . . . . 76 . . . 5055 1 853 . 1 1 79 79 GLU CA C 13 59.867 0.065 . 1 . . . . 76 . . . 5055 1 854 . 1 1 79 79 GLU CB C 13 29.714 0.000 . 1 . . . . 76 . . . 5055 1 855 . 1 1 79 79 GLU CG C 13 38.050 0.071 . 1 . . . . 76 . . . 5055 1 856 . 1 1 79 79 GLU HA H 1 4.134 0.021 . 1 . . . . 76 . . . 5055 1 857 . 1 1 79 79 GLU HB2 H 1 2.150 0.021 . 2 . . . . 76 . . . 5055 1 858 . 1 1 79 79 GLU HB3 H 1 2.017 0.029 . 2 . . . . 76 . . . 5055 1 859 . 1 1 79 79 GLU HG2 H 1 2.570 0.003 . 2 . . . . 76 . . . 5055 1 860 . 1 1 79 79 GLU HG3 H 1 2.155 0.008 . 2 . . . . 76 . . . 5055 1 861 . 1 1 79 79 GLU H H 1 8.288 0.004 . 1 . . . . 76 . . . 5055 1 862 . 1 1 79 79 GLU N N 15 121.306 0.095 . 1 . . . . 76 . . . 5055 1 863 . 1 1 80 80 VAL C C 13 177.137 0.000 . 1 . . . . 77 . . . 5055 1 864 . 1 1 80 80 VAL CA C 13 67.964 0.000 . 1 . . . . 77 . . . 5055 1 865 . 1 1 80 80 VAL CB C 13 31.802 0.000 . 1 . . . . 77 . . . 5055 1 866 . 1 1 80 80 VAL CG1 C 13 26.370 0.005 . 1 . . . . 77 . . . 5055 1 867 . 1 1 80 80 VAL CG2 C 13 22.630 0.000 . 1 . . . . 77 . . . 5055 1 868 . 1 1 80 80 VAL HA H 1 3.506 0.022 . 1 . . . . 77 . . . 5055 1 869 . 1 1 80 80 VAL HB H 1 2.266 0.014 . 1 . . . . 77 . . . 5055 1 870 . 1 1 80 80 VAL HG11 H 1 0.893 0.018 . 2 . . . . 77 . . . 5055 1 871 . 1 1 80 80 VAL HG12 H 1 0.893 0.018 . 2 . . . . 77 . . . 5055 1 872 . 1 1 80 80 VAL HG13 H 1 0.893 0.018 . 2 . . . . 77 . . . 5055 1 873 . 1 1 80 80 VAL HG21 H 1 0.954 0.018 . 2 . . . . 77 . . . 5055 1 874 . 1 1 80 80 VAL HG22 H 1 0.954 0.018 . 2 . . . . 77 . . . 5055 1 875 . 1 1 80 80 VAL HG23 H 1 0.954 0.018 . 2 . . . . 77 . . . 5055 1 876 . 1 1 80 80 VAL H H 1 8.152 0.009 . 1 . . . . 77 . . . 5055 1 877 . 1 1 80 80 VAL N N 15 120.422 0.010 . 1 . . . . 77 . . . 5055 1 878 . 1 1 81 81 GLU C C 13 177.898 0.000 . 1 . . . . 78 . . . 5055 1 879 . 1 1 81 81 GLU CA C 13 61.269 0.000 . 1 . . . . 78 . . . 5055 1 880 . 1 1 81 81 GLU CB C 13 29.807 0.023 . 1 . . . . 78 . . . 5055 1 881 . 1 1 81 81 GLU HA H 1 3.849 0.020 . 1 . . . . 78 . . . 5055 1 882 . 1 1 81 81 GLU HB2 H 1 2.426 0.020 . 2 . . . . 78 . . . 5055 1 883 . 1 1 81 81 GLU HB3 H 1 1.954 0.037 . 2 . . . . 78 . . . 5055 1 884 . 1 1 81 81 GLU HG2 H 1 2.249 0.008 . 2 . . . . 78 . . . 5055 1 885 . 1 1 81 81 GLU H H 1 8.576 0.011 . 1 . . . . 78 . . . 5055 1 886 . 1 1 81 81 GLU N N 15 121.676 0.015 . 1 . . . . 78 . . . 5055 1 887 . 1 1 82 82 GLU C C 13 179.913 0.000 . 1 . . . . 79 . . . 5055 1 888 . 1 1 82 82 GLU CA C 13 60.318 0.000 . 1 . . . . 79 . . . 5055 1 889 . 1 1 82 82 GLU CB C 13 30.091 0.025 . 1 . . . . 79 . . . 5055 1 890 . 1 1 82 82 GLU HA H 1 4.022 0.034 . 1 . . . . 79 . . . 5055 1 891 . 1 1 82 82 GLU HB2 H 1 2.231 0.011 . 2 . . . . 79 . . . 5055 1 892 . 1 1 82 82 GLU HB3 H 1 2.157 0.012 . 2 . . . . 79 . . . 5055 1 893 . 1 1 82 82 GLU HG2 H 1 2.455 0.000 . 2 . . . . 79 . . . 5055 1 894 . 1 1 82 82 GLU H H 1 7.959 0.006 . 1 . . . . 79 . . . 5055 1 895 . 1 1 82 82 GLU N N 15 119.327 0.109 . 1 . . . . 79 . . . 5055 1 896 . 1 1 83 83 LYS C C 13 180.268 0.000 . 1 . . . . 80 . . . 5055 1 897 . 1 1 83 83 LYS CA C 13 61.120 0.032 . 1 . . . . 80 . . . 5055 1 898 . 1 1 83 83 LYS CB C 13 34.126 0.059 . 1 . . . . 80 . . . 5055 1 899 . 1 1 83 83 LYS HA H 1 3.997 0.018 . 1 . . . . 80 . . . 5055 1 900 . 1 1 83 83 LYS HB2 H 1 1.985 0.011 . 2 . . . . 80 . . . 5055 1 901 . 1 1 83 83 LYS HB3 H 1 1.915 0.016 . 2 . . . . 80 . . . 5055 1 902 . 1 1 83 83 LYS HE2 H 1 3.104 0.003 . 2 . . . . 80 . . . 5055 1 903 . 1 1 83 83 LYS HG2 H 1 1.605 0.000 . 2 . . . . 80 . . . 5055 1 904 . 1 1 83 83 LYS HG3 H 1 1.503 0.000 . 2 . . . . 80 . . . 5055 1 905 . 1 1 83 83 LYS H H 1 8.040 0.008 . 1 . . . . 80 . . . 5055 1 906 . 1 1 83 83 LYS N N 15 119.833 0.135 . 1 . . . . 80 . . . 5055 1 907 . 1 1 84 84 LEU C C 13 177.074 0.000 . 1 . . . . 81 . . . 5055 1 908 . 1 1 84 84 LEU CA C 13 58.596 0.052 . 1 . . . . 81 . . . 5055 1 909 . 1 1 84 84 LEU CB C 13 42.919 0.006 . 1 . . . . 81 . . . 5055 1 910 . 1 1 84 84 LEU CD1 C 13 26.473 0.008 . 1 . . . . 81 . . . 5055 1 911 . 1 1 84 84 LEU CD2 C 13 24.192 0.025 . 1 . . . . 81 . . . 5055 1 912 . 1 1 84 84 LEU CG C 13 26.131 0.000 . 1 . . . . 81 . . . 5055 1 913 . 1 1 84 84 LEU HA H 1 3.863 0.014 . 1 . . . . 81 . . . 5055 1 914 . 1 1 84 84 LEU HB2 H 1 2.206 0.017 . 1 . . . . 81 . . . 5055 1 915 . 1 1 84 84 LEU HB3 H 1 1.143 0.013 . 1 . . . . 81 . . . 5055 1 916 . 1 1 84 84 LEU HD11 H 1 0.654 0.030 . 2 . . . . 81 . . . 5055 1 917 . 1 1 84 84 LEU HD12 H 1 0.654 0.030 . 2 . . . . 81 . . . 5055 1 918 . 1 1 84 84 LEU HD13 H 1 0.654 0.030 . 2 . . . . 81 . . . 5055 1 919 . 1 1 84 84 LEU HD21 H 1 0.598 0.019 . 2 . . . . 81 . . . 5055 1 920 . 1 1 84 84 LEU HD22 H 1 0.598 0.019 . 2 . . . . 81 . . . 5055 1 921 . 1 1 84 84 LEU HD23 H 1 0.598 0.019 . 2 . . . . 81 . . . 5055 1 922 . 1 1 84 84 LEU HG H 1 1.957 0.009 . 1 . . . . 81 . . . 5055 1 923 . 1 1 84 84 LEU H H 1 8.577 0.009 . 1 . . . . 81 . . . 5055 1 924 . 1 1 84 84 LEU N N 15 120.959 0.020 . 1 . . . . 81 . . . 5055 1 925 . 1 1 85 85 GLU C C 13 178.633 0.000 . 1 . . . . 82 . . . 5055 1 926 . 1 1 85 85 GLU CA C 13 61.103 0.024 . 1 . . . . 82 . . . 5055 1 927 . 1 1 85 85 GLU CB C 13 29.885 0.000 . 1 . . . . 82 . . . 5055 1 928 . 1 1 85 85 GLU CG C 13 37.236 0.059 . 1 . . . . 82 . . . 5055 1 929 . 1 1 85 85 GLU HA H 1 3.465 0.024 . 1 . . . . 82 . . . 5055 1 930 . 1 1 85 85 GLU HB2 H 1 2.221 0.039 . 2 . . . . 82 . . . 5055 1 931 . 1 1 85 85 GLU HB3 H 1 2.086 0.034 . 2 . . . . 82 . . . 5055 1 932 . 1 1 85 85 GLU HG2 H 1 2.456 0.023 . 2 . . . . 82 . . . 5055 1 933 . 1 1 85 85 GLU HG3 H 1 2.097 0.013 . 2 . . . . 82 . . . 5055 1 934 . 1 1 85 85 GLU H H 1 8.353 0.010 . 1 . . . . 82 . . . 5055 1 935 . 1 1 85 85 GLU N N 15 119.691 0.201 . 1 . . . . 82 . . . 5055 1 936 . 1 1 86 86 ARG C C 13 180.116 0.000 . 1 . . . . 83 . . . 5055 1 937 . 1 1 86 86 ARG CB C 13 30.908 0.000 . 1 . . . . 83 . . . 5055 1 938 . 1 1 86 86 ARG CD C 13 44.291 0.019 . 1 . . . . 83 . . . 5055 1 939 . 1 1 86 86 ARG CG C 13 28.653 0.000 . 1 . . . . 83 . . . 5055 1 940 . 1 1 86 86 ARG HA H 1 4.060 0.032 . 1 . . . . 83 . . . 5055 1 941 . 1 1 86 86 ARG HB2 H 1 1.958 0.013 . 2 . . . . 83 . . . 5055 1 942 . 1 1 86 86 ARG HD2 H 1 3.297 0.004 . 2 . . . . 83 . . . 5055 1 943 . 1 1 86 86 ARG HD3 H 1 3.231 0.023 . 2 . . . . 83 . . . 5055 1 944 . 1 1 86 86 ARG HG2 H 1 1.915 0.000 . 2 . . . . 83 . . . 5055 1 945 . 1 1 86 86 ARG HG3 H 1 1.722 0.004 . 2 . . . . 83 . . . 5055 1 946 . 1 1 86 86 ARG H H 1 7.851 0.006 . 1 . . . . 83 . . . 5055 1 947 . 1 1 86 86 ARG N N 15 118.569 0.142 . 1 . . . . 83 . . . 5055 1 948 . 1 1 87 87 GLN C C 13 178.975 0.000 . 1 . . . . 84 . . . 5055 1 949 . 1 1 87 87 GLN CA C 13 59.331 0.000 . 1 . . . . 84 . . . 5055 1 950 . 1 1 87 87 GLN CB C 13 29.964 0.000 . 1 . . . . 84 . . . 5055 1 951 . 1 1 87 87 GLN CG C 13 35.417 0.037 . 1 . . . . 84 . . . 5055 1 952 . 1 1 87 87 GLN HA H 1 3.996 0.043 . 1 . . . . 84 . . . 5055 1 953 . 1 1 87 87 GLN HB2 H 1 2.147 0.021 . 2 . . . . 84 . . . 5055 1 954 . 1 1 87 87 GLN HE21 H 1 7.259 0.009 . 2 . . . . 84 . . . 5055 1 955 . 1 1 87 87 GLN HE22 H 1 6.997 0.004 . 2 . . . . 84 . . . 5055 1 956 . 1 1 87 87 GLN HG2 H 1 2.680 0.006 . 2 . . . . 84 . . . 5055 1 957 . 1 1 87 87 GLN HG3 H 1 2.414 0.019 . 2 . . . . 84 . . . 5055 1 958 . 1 1 87 87 GLN H H 1 7.863 0.009 . 1 . . . . 84 . . . 5055 1 959 . 1 1 87 87 GLN N N 15 119.471 0.095 . 1 . . . . 84 . . . 5055 1 960 . 1 1 87 87 GLN NE2 N 15 109.650 0.024 . 1 . . . . 84 . . . 5055 1 961 . 1 1 88 88 LEU C C 13 178.696 0.000 . 1 . . . . 85 . . . 5055 1 962 . 1 1 88 88 LEU CA C 13 58.394 0.045 . 1 . . . . 85 . . . 5055 1 963 . 1 1 88 88 LEU CB C 13 41.625 0.068 . 1 . . . . 85 . . . 5055 1 964 . 1 1 88 88 LEU CD1 C 13 24.954 0.030 . 1 . . . . 85 . . . 5055 1 965 . 1 1 88 88 LEU CD2 C 13 26.132 0.051 . 1 . . . . 85 . . . 5055 1 966 . 1 1 88 88 LEU HA H 1 3.786 0.007 . 1 . . . . 85 . . . 5055 1 967 . 1 1 88 88 LEU HB2 H 1 1.262 0.034 . 2 . . . . 85 . . . 5055 1 968 . 1 1 88 88 LEU HB3 H 1 1.184 0.039 . 2 . . . . 85 . . . 5055 1 969 . 1 1 88 88 LEU HD11 H 1 0.756 0.014 . 2 . . . . 85 . . . 5055 1 970 . 1 1 88 88 LEU HD12 H 1 0.756 0.014 . 2 . . . . 85 . . . 5055 1 971 . 1 1 88 88 LEU HD13 H 1 0.756 0.014 . 2 . . . . 85 . . . 5055 1 972 . 1 1 88 88 LEU HD21 H 1 0.729 0.013 . 2 . . . . 85 . . . 5055 1 973 . 1 1 88 88 LEU HD22 H 1 0.729 0.013 . 2 . . . . 85 . . . 5055 1 974 . 1 1 88 88 LEU HD23 H 1 0.729 0.013 . 2 . . . . 85 . . . 5055 1 975 . 1 1 88 88 LEU HG H 1 1.339 0.009 . 2 . . . . 85 . . . 5055 1 976 . 1 1 88 88 LEU H H 1 8.405 0.006 . 1 . . . . 85 . . . 5055 1 977 . 1 1 88 88 LEU N N 15 122.614 0.093 . 1 . . . . 85 . . . 5055 1 978 . 1 1 89 89 ASN C C 13 177.999 0.000 . 1 . . . . 86 . . . 5055 1 979 . 1 1 89 89 ASN CA C 13 56.820 0.038 . 1 . . . . 86 . . . 5055 1 980 . 1 1 89 89 ASN CB C 13 39.320 0.006 . 1 . . . . 86 . . . 5055 1 981 . 1 1 89 89 ASN HA H 1 4.259 0.011 . 1 . . . . 86 . . . 5055 1 982 . 1 1 89 89 ASN HB2 H 1 2.767 0.011 . 2 . . . . 86 . . . 5055 1 983 . 1 1 89 89 ASN HD21 H 1 7.494 0.002 . 2 . . . . 86 . . . 5055 1 984 . 1 1 89 89 ASN HD22 H 1 6.752 0.003 . 2 . . . . 86 . . . 5055 1 985 . 1 1 89 89 ASN H H 1 8.134 0.009 . 1 . . . . 86 . . . 5055 1 986 . 1 1 89 89 ASN N N 15 117.622 0.044 . 1 . . . . 86 . . . 5055 1 987 . 1 1 89 89 ASN ND2 N 15 112.490 0.002 . 1 . . . . 86 . . . 5055 1 988 . 1 1 90 90 LYS C C 13 179.393 0.000 . 1 . . . . 87 . . . 5055 1 989 . 1 1 90 90 LYS CA C 13 59.226 0.054 . 1 . . . . 87 . . . 5055 1 990 . 1 1 90 90 LYS CB C 13 32.727 0.000 . 1 . . . . 87 . . . 5055 1 991 . 1 1 90 90 LYS CG C 13 26.298 0.000 . 1 . . . . 87 . . . 5055 1 992 . 1 1 90 90 LYS HA H 1 4.088 0.011 . 1 . . . . 87 . . . 5055 1 993 . 1 1 90 90 LYS HB2 H 1 1.963 0.039 . 2 . . . . 87 . . . 5055 1 994 . 1 1 90 90 LYS HE2 H 1 3.010 0.000 . 2 . . . . 87 . . . 5055 1 995 . 1 1 90 90 LYS HG2 H 1 1.615 0.014 . 2 . . . . 87 . . . 5055 1 996 . 1 1 90 90 LYS HG3 H 1 1.473 0.013 . 2 . . . . 87 . . . 5055 1 997 . 1 1 90 90 LYS H H 1 7.570 0.008 . 1 . . . . 87 . . . 5055 1 998 . 1 1 90 90 LYS N N 15 119.327 0.109 . 1 . . . . 87 . . . 5055 1 999 . 1 1 91 91 LEU C C 13 179.203 0.000 . 1 . . . . 88 . . . 5055 1 1000 . 1 1 91 91 LEU CA C 13 57.495 0.017 . 1 . . . . 88 . . . 5055 1 1001 . 1 1 91 91 LEU CB C 13 42.726 0.000 . 1 . . . . 88 . . . 5055 1 1002 . 1 1 91 91 LEU CD1 C 13 22.630 0.000 . 1 . . . . 88 . . . 5055 1 1003 . 1 1 91 91 LEU CD2 C 13 25.889 0.046 . 1 . . . . 88 . . . 5055 1 1004 . 1 1 91 91 LEU HA H 1 4.090 0.013 . 1 . . . . 88 . . . 5055 1 1005 . 1 1 91 91 LEU HB2 H 1 1.860 0.012 . 2 . . . . 88 . . . 5055 1 1006 . 1 1 91 91 LEU HB3 H 1 1.422 0.022 . 2 . . . . 88 . . . 5055 1 1007 . 1 1 91 91 LEU HD11 H 1 0.815 0.025 . 2 . . . . 88 . . . 5055 1 1008 . 1 1 91 91 LEU HD12 H 1 0.815 0.025 . 2 . . . . 88 . . . 5055 1 1009 . 1 1 91 91 LEU HD13 H 1 0.815 0.025 . 2 . . . . 88 . . . 5055 1 1010 . 1 1 91 91 LEU HD21 H 1 0.625 0.016 . 2 . . . . 88 . . . 5055 1 1011 . 1 1 91 91 LEU HD22 H 1 0.625 0.016 . 2 . . . . 88 . . . 5055 1 1012 . 1 1 91 91 LEU HD23 H 1 0.625 0.016 . 2 . . . . 88 . . . 5055 1 1013 . 1 1 91 91 LEU HG H 1 1.820 0.020 . 1 . . . . 88 . . . 5055 1 1014 . 1 1 91 91 LEU H H 1 7.857 0.017 . 1 . . . . 88 . . . 5055 1 1015 . 1 1 91 91 LEU N N 15 119.493 0.081 . 1 . . . . 88 . . . 5055 1 1016 . 1 1 92 92 GLN C C 13 177.239 0.000 . 1 . . . . 89 . . . 5055 1 1017 . 1 1 92 92 GLN CA C 13 58.065 0.000 . 1 . . . . 89 . . . 5055 1 1018 . 1 1 92 92 GLN CB C 13 29.490 0.000 . 1 . . . . 89 . . . 5055 1 1019 . 1 1 92 92 GLN HA H 1 4.046 0.027 . 1 . . . . 89 . . . 5055 1 1020 . 1 1 92 92 GLN HB2 H 1 2.070 0.016 . 2 . . . . 89 . . . 5055 1 1021 . 1 1 92 92 GLN HE21 H 1 7.273 0.002 . 2 . . . . 89 . . . 5055 1 1022 . 1 1 92 92 GLN HE22 H 1 6.779 0.003 . 2 . . . . 89 . . . 5055 1 1023 . 1 1 92 92 GLN HG2 H 1 2.421 0.007 . 2 . . . . 89 . . . 5055 1 1024 . 1 1 92 92 GLN HG3 H 1 2.324 0.023 . 2 . . . . 89 . . . 5055 1 1025 . 1 1 92 92 GLN H H 1 7.996 0.016 . 1 . . . . 89 . . . 5055 1 1026 . 1 1 92 92 GLN N N 15 117.377 0.122 . 1 . . . . 89 . . . 5055 1 1027 . 1 1 92 92 GLN NE2 N 15 111.062 0.038 . 1 . . . . 89 . . . 5055 1 1028 . 1 1 93 93 HIS C C 13 178.937 0.000 . 1 . . . . 90 . . . 5055 1 1029 . 1 1 93 93 HIS CA C 13 58.014 0.010 . 1 . . . . 90 . . . 5055 1 1030 . 1 1 93 93 HIS CB C 13 30.518 0.013 . 1 . . . . 90 . . . 5055 1 1031 . 1 1 93 93 HIS HA H 1 4.549 0.022 . 1 . . . . 90 . . . 5055 1 1032 . 1 1 93 93 HIS HB2 H 1 3.270 0.015 . 2 . . . . 90 . . . 5055 1 1033 . 1 1 93 93 HIS HB3 H 1 3.175 0.013 . 2 . . . . 90 . . . 5055 1 1034 . 1 1 93 93 HIS HD2 H 1 7.126 0.003 . 1 . . . . 90 . . . 5055 1 1035 . 1 1 93 93 HIS HE1 H 1 7.980 0.020 . 1 . . . . 90 . . . 5055 1 1036 . 1 1 93 93 HIS H H 1 7.938 0.014 . 1 . . . . 90 . . . 5055 1 1037 . 1 1 93 93 HIS N N 15 118.459 0.257 . 1 . . . . 90 . . . 5055 1 1038 . 1 1 94 94 LYS C C 13 177.328 0.000 . 1 . . . . 91 . . . 5055 1 1039 . 1 1 94 94 LYS CA C 13 57.321 0.000 . 1 . . . . 91 . . . 5055 1 1040 . 1 1 94 94 LYS CB C 13 33.076 0.000 . 1 . . . . 91 . . . 5055 1 1041 . 1 1 94 94 LYS HA H 1 4.272 0.014 . 1 . . . . 91 . . . 5055 1 1042 . 1 1 94 94 LYS HB2 H 1 1.893 0.028 . 2 . . . . 91 . . . 5055 1 1043 . 1 1 94 94 LYS HG2 H 1 1.459 0.000 . 2 . . . . 91 . . . 5055 1 1044 . 1 1 94 94 LYS HD2 H 1 1.69 0.020 . 2 . . . . 91 . . . 5055 1 1045 . 1 1 94 94 LYS HE2 H 1 2.99 0.020 . 2 . . . . 91 . . . 5055 1 1046 . 1 1 94 94 LYS H H 1 8.080 0.011 . 1 . . . . 91 . . . 5055 1 1047 . 1 1 94 94 LYS N N 15 121.671 0.011 . 1 . . . . 91 . . . 5055 1 1048 . 1 1 95 95 SER C C 13 175.351 0.000 . 1 . . . . 92 . . . 5055 1 1049 . 1 1 95 95 SER CA C 13 59.768 0.010 . 1 . . . . 92 . . . 5055 1 1050 . 1 1 95 95 SER CB C 13 64.330 0.010 . 1 . . . . 92 . . . 5055 1 1051 . 1 1 95 95 SER HA H 1 4.399 0.000 . 1 . . . . 92 . . . 5055 1 1052 . 1 1 95 95 SER HB2 H 1 3.967 0.020 . 2 . . . . 92 . . . 5055 1 1053 . 1 1 95 95 SER H H 1 8.217 0.000 . 1 . . . . 92 . . . 5055 1 1054 . 1 1 95 95 SER N N 15 117.136 0.000 . 1 . . . . 92 . . . 5055 1 1055 . 1 1 96 96 GLU C C 13 177.175 0.000 . 1 . . . . 93 . . . 5055 1 1056 . 1 1 96 96 GLU CA C 13 57.800 0.000 . 1 . . . . 93 . . . 5055 1 1057 . 1 1 96 96 GLU CB C 13 31.175 0.013 . 1 . . . . 93 . . . 5055 1 1058 . 1 1 96 96 GLU HA H 1 4.323 0.025 . 1 . . . . 93 . . . 5055 1 1059 . 1 1 96 96 GLU HB2 H 1 2.047 0.046 . 2 . . . . 93 . . . 5055 1 1060 . 1 1 96 96 GLU HB3 H 1 1.874 0.005 . 2 . . . . 93 . . . 5055 1 1061 . 1 1 96 96 GLU H H 1 8.358 0.011 . 1 . . . . 93 . . . 5055 1 1062 . 1 1 96 96 GLU N N 15 122.693 0.115 . 1 . . . . 93 . . . 5055 1 1063 . 1 1 97 97 SER C C 13 174.920 0.000 . 1 . . . . 94 . . . 5055 1 1064 . 1 1 97 97 SER CA C 13 59.615 0.000 . 1 . . . . 94 . . . 5055 1 1065 . 1 1 97 97 SER CB C 13 64.242 0.000 . 1 . . . . 94 . . . 5055 1 1066 . 1 1 97 97 SER HA H 1 4.393 0.008 . 1 . . . . 94 . . . 5055 1 1067 . 1 1 97 97 SER HB2 H 1 3.950 0.010 . 2 . . . . 94 . . . 5055 1 1068 . 1 1 97 97 SER HB3 H 1 3.870 0.020 . 2 . . . . 94 . . . 5055 1 1069 . 1 1 97 97 SER H H 1 8.231 0.016 . 1 . . . . 94 . . . 5055 1 1070 . 1 1 97 97 SER N N 15 116.646 0.200 . 1 . . . . 94 . . . 5055 1 1071 . 1 1 98 98 ARG C C 13 176.745 0.000 . 1 . . . . 95 . . . 5055 1 1072 . 1 1 98 98 ARG CA C 13 56.793 0.000 . 1 . . . . 95 . . . 5055 1 1073 . 1 1 98 98 ARG CB C 13 31.046 0.000 . 1 . . . . 95 . . . 5055 1 1074 . 1 1 98 98 ARG HA H 1 4.385 0.011 . 1 . . . . 95 . . . 5055 1 1075 . 1 1 98 98 ARG HB2 H 1 1.864 0.045 . 2 . . . . 95 . . . 5055 1 1076 . 1 1 98 98 ARG HB3 H 1 1.764 0.049 . 2 . . . . 95 . . . 5055 1 1077 . 1 1 98 98 ARG H H 1 8.213 0.005 . 1 . . . . 95 . . . 5055 1 1078 . 1 1 98 98 ARG N N 15 123.473 0.068 . 1 . . . . 95 . . . 5055 1 1079 . 1 1 99 99 ARG C C 13 176.897 0.000 . 1 . . . . 96 . . . 5055 1 1080 . 1 1 99 99 ARG CA C 13 57.268 0.000 . 1 . . . . 96 . . . 5055 1 1081 . 1 1 99 99 ARG CB C 13 31.545 0.000 . 1 . . . . 96 . . . 5055 1 1082 . 1 1 99 99 ARG HA H 1 4.321 0.012 . 1 . . . . 96 . . . 5055 1 1083 . 1 1 99 99 ARG HB2 H 1 1.881 0.022 . 2 . . . . 96 . . . 5055 1 1084 . 1 1 99 99 ARG HB3 H 1 1.745 0.043 . 2 . . . . 96 . . . 5055 1 1085 . 1 1 99 99 ARG H H 1 8.363 0.009 . 1 . . . . 96 . . . 5055 1 1086 . 1 1 99 99 ARG N N 15 122.702 0.144 . 1 . . . . 96 . . . 5055 1 1087 . 1 1 100 100 ALA C C 13 178.037 0.000 . 1 . . . . 97 . . . 5055 1 1088 . 1 1 100 100 ALA CA C 13 53.753 0.000 . 1 . . . . 97 . . . 5055 1 1089 . 1 1 100 100 ALA CB C 13 19.475 0.008 . 1 . . . . 97 . . . 5055 1 1090 . 1 1 100 100 ALA HA H 1 4.235 0.026 . 1 . . . . 97 . . . 5055 1 1091 . 1 1 100 100 ALA HB1 H 1 1.411 0.022 . 1 . . . . 97 . . . 5055 1 1092 . 1 1 100 100 ALA HB2 H 1 1.411 0.022 . 1 . . . . 97 . . . 5055 1 1093 . 1 1 100 100 ALA HB3 H 1 1.411 0.022 . 1 . . . . 97 . . . 5055 1 1094 . 1 1 100 100 ALA H H 1 8.393 0.012 . 1 . . . . 97 . . . 5055 1 1095 . 1 1 100 100 ALA N N 15 125.050 0.186 . 1 . . . . 97 . . . 5055 1 1096 . 1 1 101 101 ASP C C 13 174.235 0.000 . 1 . . . . 98 . . . 5055 1 1097 . 1 1 101 101 ASP CA C 13 54.863 0.031 . 1 . . . . 98 . . . 5055 1 1098 . 1 1 101 101 ASP CB C 13 41.746 0.000 . 1 . . . . 98 . . . 5055 1 1099 . 1 1 101 101 ASP HA H 1 4.558 0.024 . 1 . . . . 98 . . . 5055 1 1100 . 1 1 101 101 ASP HB2 H 1 2.683 0.018 . 2 . . . . 98 . . . 5055 1 1101 . 1 1 101 101 ASP H H 1 8.243 0.004 . 1 . . . . 98 . . . 5055 1 1102 . 1 1 101 101 ASP N N 15 118.404 0.191 . 1 . . . . 98 . . . 5055 1 1103 . 1 1 102 102 GLU C C 13 176.947 0.000 . 1 . . . . 99 . . . 5055 1 1104 . 1 1 102 102 GLU CA C 13 57.756 0.000 . 1 . . . . 99 . . . 5055 1 1105 . 1 1 102 102 GLU CB C 13 30.756 0.000 . 1 . . . . 99 . . . 5055 1 1106 . 1 1 102 102 GLU HA H 1 4.231 0.022 . 1 . . . . 99 . . . 5055 1 1107 . 1 1 102 102 GLU HB2 H 1 2.021 0.017 . 2 . . . . 99 . . . 5055 1 1108 . 1 1 102 102 GLU H H 1 8.219 0.019 . 1 . . . . 99 . . . 5055 1 1109 . 1 1 102 102 GLU N N 15 121.972 0.075 . 1 . . . . 99 . . . 5055 1 1110 . 1 1 103 103 ARG C C 13 176.757 0.000 . 1 . . . . 100 . . . 5055 1 1111 . 1 1 103 103 ARG CA C 13 57.268 0.000 . 1 . . . . 100 . . . 5055 1 1112 . 1 1 103 103 ARG CB C 13 31.444 0.000 . 1 . . . . 100 . . . 5055 1 1113 . 1 1 103 103 ARG HA H 1 4.291 0.052 . 1 . . . . 100 . . . 5055 1 1114 . 1 1 103 103 ARG HB2 H 1 1.818 0.025 . 2 . . . . 100 . . . 5055 1 1115 . 1 1 103 103 ARG HB3 H 1 1.609 0.015 . 2 . . . . 100 . . . 5055 1 1116 . 1 1 103 103 ARG H H 1 8.218 0.008 . 1 . . . . 100 . . . 5055 1 1117 . 1 1 103 103 ARG N N 15 121.479 0.093 . 1 . . . . 100 . . . 5055 1 1118 . 1 1 104 104 LEU C C 13 177.682 0.000 . 1 . . . . 101 . . . 5055 1 1119 . 1 1 104 104 LEU CA C 13 55.476 0.056 . 1 . . . . 101 . . . 5055 1 1120 . 1 1 104 104 LEU CB C 13 42.820 0.000 . 1 . . . . 101 . . . 5055 1 1121 . 1 1 104 104 LEU CD1 C 13 25.631 0.000 . 1 . . . . 101 . . . 5055 1 1122 . 1 1 104 104 LEU HA H 1 4.296 0.019 . 1 . . . . 101 . . . 5055 1 1123 . 1 1 104 104 LEU HB2 H 1 1.628 0.025 . 2 . . . . 101 . . . 5055 1 1124 . 1 1 104 104 LEU HD11 H 1 0.919 0.011 . 2 . . . . 101 . . . 5055 1 1125 . 1 1 104 104 LEU HD12 H 1 0.919 0.011 . 2 . . . . 101 . . . 5055 1 1126 . 1 1 104 104 LEU HD13 H 1 0.919 0.011 . 2 . . . . 101 . . . 5055 1 1127 . 1 1 104 104 LEU HD21 H 1 0.863 0.000 . 2 . . . . 101 . . . 5055 1 1128 . 1 1 104 104 LEU HD22 H 1 0.863 0.000 . 2 . . . . 101 . . . 5055 1 1129 . 1 1 104 104 LEU HD23 H 1 0.863 0.000 . 2 . . . . 101 . . . 5055 1 1130 . 1 1 104 104 LEU H H 1 8.121 0.011 . 1 . . . . 101 . . . 5055 1 1131 . 1 1 104 104 LEU N N 15 122.896 0.052 . 1 . . . . 101 . . . 5055 1 1132 . 1 1 105 105 LYS C C 13 177.949 0.000 . 1 . . . . 102 . . . 5055 1 1133 . 1 1 105 105 LYS CA C 13 57.224 0.000 . 1 . . . . 102 . . . 5055 1 1134 . 1 1 105 105 LYS CB C 13 33.274 0.000 . 1 . . . . 102 . . . 5055 1 1135 . 1 1 105 105 LYS HA H 1 4.305 0.031 . 1 . . . . 102 . . . 5055 1 1136 . 1 1 105 105 LYS HB2 H 1 1.810 0.024 . 2 . . . . 102 . . . 5055 1 1137 . 1 1 105 105 LYS H H 1 8.132 0.007 . 1 . . . . 102 . . . 5055 1 1138 . 1 1 105 105 LYS N N 15 122.075 0.151 . 1 . . . . 102 . . . 5055 1 1139 . 1 1 106 106 ASP C C 13 176.314 0.000 . 1 . . . . 103 . . . 5055 1 1140 . 1 1 106 106 ASP CA C 13 55.161 0.000 . 1 . . . . 103 . . . 5055 1 1141 . 1 1 106 106 ASP CB C 13 41.394 0.000 . 1 . . . . 103 . . . 5055 1 1142 . 1 1 106 106 ASP HA H 1 4.543 0.002 . 1 . . . . 103 . . . 5055 1 1143 . 1 1 106 106 ASP HB2 H 1 2.585 0.013 . 1 . . . . 103 . . . 5055 1 1144 . 1 1 106 106 ASP H H 1 8.295 0.012 . 1 . . . . 103 . . . 5055 1 1145 . 1 1 106 106 ASP N N 15 121.481 0.204 . 1 . . . . 103 . . . 5055 1 1146 . 1 1 107 107 SER C C 13 174.311 0.000 . 1 . . . . 104 . . . 5055 1 1147 . 1 1 107 107 SER CA C 13 58.781 0.008 . 1 . . . . 104 . . . 5055 1 1148 . 1 1 107 107 SER CB C 13 64.244 0.000 . 1 . . . . 104 . . . 5055 1 1149 . 1 1 107 107 SER HA H 1 4.376 0.013 . 1 . . . . 104 . . . 5055 1 1150 . 1 1 107 107 SER HB2 H 1 3.820 0.025 . 1 . . . . 104 . . . 5055 1 1151 . 1 1 107 107 SER H H 1 8.065 0.000 . 1 . . . . 104 . . . 5055 1 1152 . 1 1 107 107 SER N N 15 115.836 0.000 . 1 . . . . 104 . . . 5055 1 1153 . 1 1 108 108 PHE C C 13 175.693 0.000 . 1 . . . . 105 . . . 5055 1 1154 . 1 1 108 108 PHE CA C 13 58.110 0.000 . 1 . . . . 105 . . . 5055 1 1155 . 1 1 108 108 PHE CB C 13 39.892 0.083 . 1 . . . . 105 . . . 5055 1 1156 . 1 1 108 108 PHE HA H 1 4.677 0.021 . 1 . . . . 105 . . . 5055 1 1157 . 1 1 108 108 PHE HB2 H 1 3.199 0.021 . 2 . . . . 105 . . . 5055 1 1158 . 1 1 108 108 PHE HB3 H 1 3.053 0.025 . 2 . . . . 105 . . . 5055 1 1159 . 1 1 108 108 PHE H H 1 8.214 0.000 . 1 . . . . 105 . . . 5055 1 1160 . 1 1 108 108 PHE N N 15 122.336 0.000 . 1 . . . . 105 . . . 5055 1 1161 . 1 1 109 109 GLU C C 13 175.275 0.000 . 1 . . . . 106 . . . 5055 1 1162 . 1 1 109 109 GLU CA C 13 56.768 0.000 . 1 . . . . 106 . . . 5055 1 1163 . 1 1 109 109 GLU CB C 13 30.734 0.000 . 1 . . . . 106 . . . 5055 1 1164 . 1 1 109 109 GLU HA H 1 4.290 0.002 . 1 . . . . 106 . . . 5055 1 1165 . 1 1 109 109 GLU HB2 H 1 1.895 0.013 . 2 . . . . 106 . . . 5055 1 1166 . 1 1 109 109 GLU H H 1 8.233 0.000 . 1 . . . . 106 . . . 5055 1 1167 . 1 1 109 109 GLU N N 15 122.986 0.000 . 1 . . . . 106 . . . 5055 1 1168 . 1 1 110 110 ASN HB2 H 1 2.811 0.011 . 2 . . . . 107 . . . 5055 1 1169 . 1 1 110 110 ASN HD21 H 1 7.492 0.003 . 2 . . . . 107 . . . 5055 1 1170 . 1 1 110 110 ASN HD22 H 1 6.804 0.007 . 2 . . . . 107 . . . 5055 1 1171 . 1 1 110 110 ASN H H 1 7.980 0.006 . 1 . . . . 107 . . . 5055 1 1172 . 1 1 110 110 ASN N N 15 125.507 0.083 . 1 . . . . 107 . . . 5055 1 1173 . 1 1 110 110 ASN ND2 N 15 113.250 0.049 . 1 . . . . 107 . . . 5055 1 stop_ save_