data_5779 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5779 _Entry.Title ; The Solution structure of HI1450 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-04-19 _Entry.Accession_date 2003-04-22 _Entry.Last_release_date 2004-03-07 _Entry.Original_release_date 2004-03-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _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 . M. . 5779 2 Deok Yeh . Cheon . 5779 3 J. Orban . . . 5779 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5779 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 769 5779 '13C chemical shifts' 431 5779 '15N chemical shifts' 110 5779 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 . . 2004-03-07 2003-04-19 original author . 5779 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5779 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14747986 _Citation.Full_citation . _Citation.Title ; Solution Structure of the highly acidic protein HI1450 from Haemophilus influenzae: a putative double-stranded DNA mimic ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 54 _Citation.Journal_issue 3 _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 375 _Citation.Page_last 383 _Citation.Year 2004 _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 . M. . 5779 1 2 Deok Yeh . Cheon . 5779 1 3 J. Orban . . . 5779 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'putative dsDNA mimic' 5779 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_HI1450 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_HI1450 _Assembly.Entry_ID 5779 _Assembly.ID 1 _Assembly.Name 'HYPOTHETICAL PROTEIN HI1450' _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 5779 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 HI1450 1 $HI1450 . . . native . . . . . 5779 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'HYPOTHETICAL PROTEIN HI1450' system 5779 1 HI1450 abbreviation 5779 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'putative dsDNA mimic' 5779 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HI1450 _Entity.Sf_category entity _Entity.Sf_framecode HI1450 _Entity.Entry_ID 5779 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'HYPOTHETICAL PROTEIN HI1450' _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 ; GSHMTTEIKKLDPDTAIDIA YDIFLEMAGENLDPADILLF NLQFEERGGVEFVETADDWE EEIGVLIDPEEYAEVWVGLV NEQDEMDDVFAKFLISHREE DREFHVIWKK ; _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Not included in the sequence of the structure is the N-terminal GSH left after thrombin cleavage. ; _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 1NNV . "The Solution Structure Of Hi1450" . . . . . 100.00 110 100.00 100.00 3.47e-71 . . . . 5779 1 2 no EMBL CBW29844 . "predicted protein [Haemophilus influenzae 10810]" . . . . . 97.27 107 99.07 100.00 6.99e-68 . . . . 5779 1 3 no EMBL CBY80947 . "conserved hypothetical protein [Haemophilus influenzae F3031]" . . . . . 97.27 107 100.00 100.00 2.59e-68 . . . . 5779 1 4 no EMBL CBY87103 . "conserved hypothetical protein [Haemophilus influenzae F3047]" . . . . . 97.27 107 100.00 100.00 2.59e-68 . . . . 5779 1 5 no GB AAC23100 . "conserved hypothetical protein [Haemophilus influenzae Rd KW20]" . . . . . 97.27 107 100.00 100.00 2.59e-68 . . . . 5779 1 6 no GB AAX88470 . "conserved hypothetical protein [Haemophilus influenzae 86-028NP]" . . . . . 97.27 107 98.13 99.07 8.40e-67 . . . . 5779 1 7 no GB ABQ98363 . "hypothetical protein CGSHiEE_04850 [Haemophilus influenzae PittEE]" . . . . . 76.36 84 97.62 98.81 1.72e-49 . . . . 5779 1 8 no GB ABQ99322 . "hypothetical protein CGSHiGG_01135 [Haemophilus influenzae PittGG]" . . . . . 97.27 107 99.07 99.07 3.55e-67 . . . . 5779 1 9 no GB ADO80886 . "dsDNA mimic protein [Haemophilus influenzae R2866]" . . . . . 97.27 107 99.07 100.00 6.99e-68 . . . . 5779 1 10 no REF NP_439602 . "dsDNA-mimic protein [Haemophilus influenzae Rd KW20]" . . . . . 97.27 107 100.00 100.00 2.59e-68 . . . . 5779 1 11 no REF WP_005628170 . "MULTISPECIES: hypothetical protein [Haemophilus]" . . . . . 97.27 107 100.00 100.00 2.59e-68 . . . . 5779 1 12 no REF WP_005636034 . "hypothetical protein [Haemophilus haemolyticus]" . . . . . 97.27 107 99.07 100.00 1.26e-67 . . . . 5779 1 13 no REF WP_005638589 . "hypothetical protein [Haemophilus haemolyticus]" . . . . . 97.27 107 97.20 98.13 1.82e-65 . . . . 5779 1 14 no REF WP_005641855 . "MULTISPECIES: hypothetical protein [Haemophilus]" . . . . . 97.27 107 99.07 100.00 6.99e-68 . . . . 5779 1 15 no SP A5UEW7 . "RecName: Full=UPF0263 protein CGSHiGG_01135 [Haemophilus influenzae PittGG]" . . . . . 97.27 107 99.07 99.07 3.55e-67 . . . . 5779 1 16 no SP P44199 . "RecName: Full=UPF0263 protein HI_1450 [Haemophilus influenzae Rd KW20]" . . . . . 97.27 107 100.00 100.00 2.59e-68 . . . . 5779 1 17 no SP Q4QKH7 . "RecName: Full=UPF0263 protein NTHI1680 [Haemophilus influenzae 86-028NP]" . . . . . 97.27 107 98.13 99.07 8.40e-67 . . . . 5779 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'HYPOTHETICAL PROTEIN HI1450' common 5779 1 HI1450 abbreviation 5779 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 -3 GLY . 5779 1 2 -2 SER . 5779 1 3 -1 HIS . 5779 1 4 1 MET . 5779 1 5 2 THR . 5779 1 6 3 THR . 5779 1 7 4 GLU . 5779 1 8 5 ILE . 5779 1 9 6 LYS . 5779 1 10 7 LYS . 5779 1 11 8 LEU . 5779 1 12 9 ASP . 5779 1 13 10 PRO . 5779 1 14 11 ASP . 5779 1 15 12 THR . 5779 1 16 13 ALA . 5779 1 17 14 ILE . 5779 1 18 15 ASP . 5779 1 19 16 ILE . 5779 1 20 17 ALA . 5779 1 21 18 TYR . 5779 1 22 19 ASP . 5779 1 23 20 ILE . 5779 1 24 21 PHE . 5779 1 25 22 LEU . 5779 1 26 23 GLU . 5779 1 27 24 MET . 5779 1 28 25 ALA . 5779 1 29 26 GLY . 5779 1 30 27 GLU . 5779 1 31 28 ASN . 5779 1 32 29 LEU . 5779 1 33 30 ASP . 5779 1 34 31 PRO . 5779 1 35 32 ALA . 5779 1 36 33 ASP . 5779 1 37 34 ILE . 5779 1 38 35 LEU . 5779 1 39 36 LEU . 5779 1 40 37 PHE . 5779 1 41 38 ASN . 5779 1 42 39 LEU . 5779 1 43 40 GLN . 5779 1 44 41 PHE . 5779 1 45 42 GLU . 5779 1 46 43 GLU . 5779 1 47 44 ARG . 5779 1 48 45 GLY . 5779 1 49 46 GLY . 5779 1 50 47 VAL . 5779 1 51 48 GLU . 5779 1 52 49 PHE . 5779 1 53 50 VAL . 5779 1 54 51 GLU . 5779 1 55 52 THR . 5779 1 56 53 ALA . 5779 1 57 54 ASP . 5779 1 58 55 ASP . 5779 1 59 56 TRP . 5779 1 60 57 GLU . 5779 1 61 58 GLU . 5779 1 62 59 GLU . 5779 1 63 60 ILE . 5779 1 64 61 GLY . 5779 1 65 62 VAL . 5779 1 66 63 LEU . 5779 1 67 64 ILE . 5779 1 68 65 ASP . 5779 1 69 66 PRO . 5779 1 70 67 GLU . 5779 1 71 68 GLU . 5779 1 72 69 TYR . 5779 1 73 70 ALA . 5779 1 74 71 GLU . 5779 1 75 72 VAL . 5779 1 76 73 TRP . 5779 1 77 74 VAL . 5779 1 78 75 GLY . 5779 1 79 76 LEU . 5779 1 80 77 VAL . 5779 1 81 78 ASN . 5779 1 82 79 GLU . 5779 1 83 80 GLN . 5779 1 84 81 ASP . 5779 1 85 82 GLU . 5779 1 86 83 MET . 5779 1 87 84 ASP . 5779 1 88 85 ASP . 5779 1 89 86 VAL . 5779 1 90 87 PHE . 5779 1 91 88 ALA . 5779 1 92 89 LYS . 5779 1 93 90 PHE . 5779 1 94 91 LEU . 5779 1 95 92 ILE . 5779 1 96 93 SER . 5779 1 97 94 HIS . 5779 1 98 95 ARG . 5779 1 99 96 GLU . 5779 1 100 97 GLU . 5779 1 101 98 ASP . 5779 1 102 99 ARG . 5779 1 103 100 GLU . 5779 1 104 101 PHE . 5779 1 105 102 HIS . 5779 1 106 103 VAL . 5779 1 107 104 ILE . 5779 1 108 105 TRP . 5779 1 109 106 LYS . 5779 1 110 107 LYS . 5779 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 5779 1 . SER 2 2 5779 1 . HIS 3 3 5779 1 . MET 4 4 5779 1 . THR 5 5 5779 1 . THR 6 6 5779 1 . GLU 7 7 5779 1 . ILE 8 8 5779 1 . LYS 9 9 5779 1 . LYS 10 10 5779 1 . LEU 11 11 5779 1 . ASP 12 12 5779 1 . PRO 13 13 5779 1 . ASP 14 14 5779 1 . THR 15 15 5779 1 . ALA 16 16 5779 1 . ILE 17 17 5779 1 . ASP 18 18 5779 1 . ILE 19 19 5779 1 . ALA 20 20 5779 1 . TYR 21 21 5779 1 . ASP 22 22 5779 1 . ILE 23 23 5779 1 . PHE 24 24 5779 1 . LEU 25 25 5779 1 . GLU 26 26 5779 1 . MET 27 27 5779 1 . ALA 28 28 5779 1 . GLY 29 29 5779 1 . GLU 30 30 5779 1 . ASN 31 31 5779 1 . LEU 32 32 5779 1 . ASP 33 33 5779 1 . PRO 34 34 5779 1 . ALA 35 35 5779 1 . ASP 36 36 5779 1 . ILE 37 37 5779 1 . LEU 38 38 5779 1 . LEU 39 39 5779 1 . PHE 40 40 5779 1 . ASN 41 41 5779 1 . LEU 42 42 5779 1 . GLN 43 43 5779 1 . PHE 44 44 5779 1 . GLU 45 45 5779 1 . GLU 46 46 5779 1 . ARG 47 47 5779 1 . GLY 48 48 5779 1 . GLY 49 49 5779 1 . VAL 50 50 5779 1 . GLU 51 51 5779 1 . PHE 52 52 5779 1 . VAL 53 53 5779 1 . GLU 54 54 5779 1 . THR 55 55 5779 1 . ALA 56 56 5779 1 . ASP 57 57 5779 1 . ASP 58 58 5779 1 . TRP 59 59 5779 1 . GLU 60 60 5779 1 . GLU 61 61 5779 1 . GLU 62 62 5779 1 . ILE 63 63 5779 1 . GLY 64 64 5779 1 . VAL 65 65 5779 1 . LEU 66 66 5779 1 . ILE 67 67 5779 1 . ASP 68 68 5779 1 . PRO 69 69 5779 1 . GLU 70 70 5779 1 . GLU 71 71 5779 1 . TYR 72 72 5779 1 . ALA 73 73 5779 1 . GLU 74 74 5779 1 . VAL 75 75 5779 1 . TRP 76 76 5779 1 . VAL 77 77 5779 1 . GLY 78 78 5779 1 . LEU 79 79 5779 1 . VAL 80 80 5779 1 . ASN 81 81 5779 1 . GLU 82 82 5779 1 . GLN 83 83 5779 1 . ASP 84 84 5779 1 . GLU 85 85 5779 1 . MET 86 86 5779 1 . ASP 87 87 5779 1 . ASP 88 88 5779 1 . VAL 89 89 5779 1 . PHE 90 90 5779 1 . ALA 91 91 5779 1 . LYS 92 92 5779 1 . PHE 93 93 5779 1 . LEU 94 94 5779 1 . ILE 95 95 5779 1 . SER 96 96 5779 1 . HIS 97 97 5779 1 . ARG 98 98 5779 1 . GLU 99 99 5779 1 . GLU 100 100 5779 1 . ASP 101 101 5779 1 . ARG 102 102 5779 1 . GLU 103 103 5779 1 . PHE 104 104 5779 1 . HIS 105 105 5779 1 . VAL 106 106 5779 1 . ILE 107 107 5779 1 . TRP 108 108 5779 1 . LYS 109 109 5779 1 . LYS 110 110 5779 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 5779 _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 $HI1450 . 727 . . 'Haemophilus influenzae' 'Haemophilus influenzae' . . Eubacteria . Haemophilus influenzae . . . . . . . . . . . . . . . . . . . . . 5779 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 5779 _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 $HI1450 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . BL21(DE3) . . . . . . plasmid . . 'pet 15b' . . . 'Plasmid unstable. Used carbenicillin.' . . 5779 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5779 _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 'HYPOTHETICAL PROTEIN HI1450' '[U-13C; U-15N]' . . 1 $HI1450 . . 1.0 1.0 2.0 mM . . . . 5779 1 2 phosphate . . . . . . . 50 . . mM . . . . 5779 1 3 NaCl . . . . . . . 100 . . mM . . . . 5779 1 4 EDTA . . . . . . . 0.5 . . mM . . . . 5779 1 5 H20 . . . . . . . 90 . . % . . . . 5779 1 6 D20 . . . . . . . 10 . . % . . . . 5779 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 5779 _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 6.75 0.1 na 5779 1 temperature 298 1 K 5779 1 'ionic strength' 150 . mM 5779 1 pressure 1 . atm 5779 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5779 _Software.ID 1 _Software.Name CNS _Software.Version 1.1 _Software.Details 'Brunger et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5779 1 refinement 5779 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5779 _Software.ID 2 _Software.Name NMRPipe _Software.Version 5.0.3 _Software.Details 'Bruce A. Johnson' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5779 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 5779 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.106 _Software.Details 'T. D. Goddard and D. G. Kneller' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5779 3 stop_ save_ save_NOEID _Software.Sf_category software _Software.Sf_framecode NOEID _Software.Entry_ID 5779 _Software.ID 4 _Software.Name NOEID _Software.Version 1.0 _Software.Details 'L. Parsons & J. Orban' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5779 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5779 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5779 _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 Bruker DRX . 600 . . . 5779 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 5779 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5779 1 2 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5779 1 3 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5779 1 4 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5779 1 5 CCONH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5779 1 6 HCCONH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5779 1 7 HBHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5779 1 8 CBCACONH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5779 1 9 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5779 1 10 CBHD . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5779 1 11 CBHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5779 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 5779 _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 5779 _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 5779 _NMR_spec_expt.ID 3 _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_ 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 5779 _NMR_spec_expt.ID 4 _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_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5779 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name CCONH _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 5779 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HCCONH _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 5779 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HBHA _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 5779 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name 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_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5779 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name 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_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5779 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name CBHD _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 5779 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name CBHE _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 5779 _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 4.78 internal direct 1.000000000 . . . . . . . . . 5779 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5779 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5779 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 5779 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 13C-separated NOESY' 1 $sample_1 . 5779 1 2 '3D 15N-separated NOESY' 1 $sample_1 . 5779 1 3 '2D NOESY' 1 $sample_1 . 5779 1 4 '2D TOCSY' 1 $sample_1 . 5779 1 5 CCONH 1 $sample_1 . 5779 1 6 HCCONH 1 $sample_1 . 5779 1 7 HBHA 1 $sample_1 . 5779 1 8 CBCACONH 1 $sample_1 . 5779 1 9 HNCACB 1 $sample_1 . 5779 1 10 CBHD 1 $sample_1 . 5779 1 11 CBHE 1 $sample_1 . 5779 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 13 175.807 0 . 1 . . . . . . . . 5779 1 2 . 1 1 4 4 MET CA C 13 55.899 0.306 . 1 . . . . . . . . 5779 1 3 . 1 1 4 4 MET CB C 13 33.29 0.259 . 1 . . . . . . . . 5779 1 4 . 1 1 4 4 MET CE C 13 17.031 0 . 1 . . . . . . . . 5779 1 5 . 1 1 4 4 MET CG C 13 31.91 0 . 1 . . . . . . . . 5779 1 6 . 1 1 4 4 MET HA H 1 4.53 0.004 . 1 . . . . . . . . 5779 1 7 . 1 1 4 4 MET HB2 H 1 1.999 0.012 . 1 . . . . . . . . 5779 1 8 . 1 1 4 4 MET HB3 H 1 1.999 0.012 . 1 . . . . . . . . 5779 1 9 . 1 1 4 4 MET HE1 H 1 2.095 0.002 . 1 . . . . . . . . 5779 1 10 . 1 1 4 4 MET HE2 H 1 2.095 0.002 . 1 . . . . . . . . 5779 1 11 . 1 1 4 4 MET HE3 H 1 2.095 0.002 . 1 . . . . . . . . 5779 1 12 . 1 1 4 4 MET HG2 H 1 2.502 0.008 . 1 . . . . . . . . 5779 1 13 . 1 1 4 4 MET HG3 H 1 2.502 0.008 . 1 . . . . . . . . 5779 1 14 . 1 1 5 5 THR C C 13 174.112 0 . 1 . . . . . . . . 5779 1 15 . 1 1 5 5 THR CA C 13 62.343 0.216 . 1 . . . . . . . . 5779 1 16 . 1 1 5 5 THR CB C 13 70.013 0.209 . 1 . . . . . . . . 5779 1 17 . 1 1 5 5 THR CG2 C 13 21.449 0 . 1 . . . . . . . . 5779 1 18 . 1 1 5 5 THR HA H 1 4.41 0.006 . 1 . . . . . . . . 5779 1 19 . 1 1 5 5 THR HB H 1 4.263 0.012 . 1 . . . . . . . . 5779 1 20 . 1 1 5 5 THR HG21 H 1 1.212 0.008 . 1 . . . . . . . . 5779 1 21 . 1 1 5 5 THR HG22 H 1 1.212 0.008 . 1 . . . . . . . . 5779 1 22 . 1 1 5 5 THR HG23 H 1 1.212 0.008 . 1 . . . . . . . . 5779 1 23 . 1 1 5 5 THR H H 1 8.264 0.017 . 1 . . . . . . . . 5779 1 24 . 1 1 5 5 THR N N 15 115.78 0.135 . 1 . . . . . . . . 5779 1 25 . 1 1 6 6 THR C C 13 173.771 0 . 1 . . . . . . . . 5779 1 26 . 1 1 6 6 THR CA C 13 62.276 0.233 . 1 . . . . . . . . 5779 1 27 . 1 1 6 6 THR CB C 13 70.069 0.208 . 1 . . . . . . . . 5779 1 28 . 1 1 6 6 THR CG2 C 13 21.476 0 . 1 . . . . . . . . 5779 1 29 . 1 1 6 6 THR HA H 1 4.345 0.012 . 1 . . . . . . . . 5779 1 30 . 1 1 6 6 THR HB H 1 4.214 0.011 . 1 . . . . . . . . 5779 1 31 . 1 1 6 6 THR HG21 H 1 1.191 0.004 . 1 . . . . . . . . 5779 1 32 . 1 1 6 6 THR HG22 H 1 1.191 0.004 . 1 . . . . . . . . 5779 1 33 . 1 1 6 6 THR HG23 H 1 1.191 0.004 . 1 . . . . . . . . 5779 1 34 . 1 1 6 6 THR H H 1 8.112 0.012 . 1 . . . . . . . . 5779 1 35 . 1 1 6 6 THR N N 15 116.258 0.09 . 1 . . . . . . . . 5779 1 36 . 1 1 7 7 GLU C C 13 175.511 0 . 1 . . . . . . . . 5779 1 37 . 1 1 7 7 GLU CA C 13 56.767 0.197 . 1 . . . . . . . . 5779 1 38 . 1 1 7 7 GLU CB C 13 30.901 0.172 . 1 . . . . . . . . 5779 1 39 . 1 1 7 7 GLU CG C 13 36.107 0 . 1 . . . . . . . . 5779 1 40 . 1 1 7 7 GLU HA H 1 4.311 0.008 . 1 . . . . . . . . 5779 1 41 . 1 1 7 7 GLU HB2 H 1 1.935 0.021 . 1 . . . . . . . . 5779 1 42 . 1 1 7 7 GLU HB3 H 1 1.935 0.021 . 1 . . . . . . . . 5779 1 43 . 1 1 7 7 GLU HG2 H 1 2.2 0.003 . 1 . . . . . . . . 5779 1 44 . 1 1 7 7 GLU HG3 H 1 2.2 0.003 . 1 . . . . . . . . 5779 1 45 . 1 1 7 7 GLU H H 1 8.34 0.036 . 1 . . . . . . . . 5779 1 46 . 1 1 7 7 GLU N N 15 123.734 0.049 . 1 . . . . . . . . 5779 1 47 . 1 1 8 8 ILE C C 13 175.138 0 . 1 . . . . . . . . 5779 1 48 . 1 1 8 8 ILE CA C 13 61.017 0.171 . 1 . . . . . . . . 5779 1 49 . 1 1 8 8 ILE CB C 13 39.091 0.119 . 1 . . . . . . . . 5779 1 50 . 1 1 8 8 ILE CD1 C 13 13.098 0.109 . 1 . . . . . . . . 5779 1 51 . 1 1 8 8 ILE CG1 C 13 27.24 0 . 1 . . . . . . . . 5779 1 52 . 1 1 8 8 ILE CG2 C 13 17.516 0.135 . 1 . . . . . . . . 5779 1 53 . 1 1 8 8 ILE HA H 1 4.086 0.006 . 1 . . . . . . . . 5779 1 54 . 1 1 8 8 ILE HB H 1 1.763 0.007 . 1 . . . . . . . . 5779 1 55 . 1 1 8 8 ILE HD11 H 1 0.829 0.013 . 1 . . . . . . . . 5779 1 56 . 1 1 8 8 ILE HD12 H 1 0.829 0.013 . 1 . . . . . . . . 5779 1 57 . 1 1 8 8 ILE HD13 H 1 0.829 0.013 . 1 . . . . . . . . 5779 1 58 . 1 1 8 8 ILE HG12 H 1 1.463 0 . 2 . . . . . . . . 5779 1 59 . 1 1 8 8 ILE HG13 H 1 1.151 0.002 . 2 . . . . . . . . 5779 1 60 . 1 1 8 8 ILE HG21 H 1 0.804 0.009 . 1 . . . . . . . . 5779 1 61 . 1 1 8 8 ILE HG22 H 1 0.804 0.009 . 1 . . . . . . . . 5779 1 62 . 1 1 8 8 ILE HG23 H 1 0.804 0.009 . 1 . . . . . . . . 5779 1 63 . 1 1 8 8 ILE H H 1 8.183 0.017 . 1 . . . . . . . . 5779 1 64 . 1 1 8 8 ILE N N 15 123.635 0.135 . 1 . . . . . . . . 5779 1 65 . 1 1 9 9 LYS C C 13 175.194 0 . 1 . . . . . . . . 5779 1 66 . 1 1 9 9 LYS CA C 13 55.883 0.171 . 1 . . . . . . . . 5779 1 67 . 1 1 9 9 LYS CB C 13 32.87 0.162 . 1 . . . . . . . . 5779 1 68 . 1 1 9 9 LYS CD C 13 29.307 0.212 . 1 . . . . . . . . 5779 1 69 . 1 1 9 9 LYS CE C 13 42.234 0.188 . 1 . . . . . . . . 5779 1 70 . 1 1 9 9 LYS CG C 13 24.706 0.194 . 1 . . . . . . . . 5779 1 71 . 1 1 9 9 LYS HA H 1 4.281 0.01 . 1 . . . . . . . . 5779 1 72 . 1 1 9 9 LYS HB2 H 1 1.692 0.012 . 1 . . . . . . . . 5779 1 73 . 1 1 9 9 LYS HB3 H 1 1.692 0.012 . 1 . . . . . . . . 5779 1 74 . 1 1 9 9 LYS HD2 H 1 1.659 0.002 . 1 . . . . . . . . 5779 1 75 . 1 1 9 9 LYS HD3 H 1 1.659 0.002 . 1 . . . . . . . . 5779 1 76 . 1 1 9 9 LYS HE2 H 1 2.992 0.006 . 1 . . . . . . . . 5779 1 77 . 1 1 9 9 LYS HE3 H 1 2.992 0.006 . 1 . . . . . . . . 5779 1 78 . 1 1 9 9 LYS HG2 H 1 1.367 0.009 . 1 . . . . . . . . 5779 1 79 . 1 1 9 9 LYS HG3 H 1 1.367 0.009 . 1 . . . . . . . . 5779 1 80 . 1 1 9 9 LYS H H 1 8.352 0.012 . 1 . . . . . . . . 5779 1 81 . 1 1 9 9 LYS N N 15 128.26 0.102 . 1 . . . . . . . . 5779 1 82 . 1 1 10 10 LYS C C 13 177.108 0 . 1 . . . . . . . . 5779 1 83 . 1 1 10 10 LYS CA C 13 55.851 0.169 . 1 . . . . . . . . 5779 1 84 . 1 1 10 10 LYS CB C 13 33.855 0.103 . 1 . . . . . . . . 5779 1 85 . 1 1 10 10 LYS CD C 13 29.288 0.215 . 1 . . . . . . . . 5779 1 86 . 1 1 10 10 LYS CE C 13 42.161 0 . 1 . . . . . . . . 5779 1 87 . 1 1 10 10 LYS CG C 13 25.532 0.148 . 1 . . . . . . . . 5779 1 88 . 1 1 10 10 LYS HA H 1 3.616 0.012 . 1 . . . . . . . . 5779 1 89 . 1 1 10 10 LYS HB2 H 1 1.352 0.013 . 1 . . . . . . . . 5779 1 90 . 1 1 10 10 LYS HB3 H 1 1.352 0.013 . 1 . . . . . . . . 5779 1 91 . 1 1 10 10 LYS HD2 H 1 1.307 0.006 . 1 . . . . . . . . 5779 1 92 . 1 1 10 10 LYS HD3 H 1 1.307 0.006 . 1 . . . . . . . . 5779 1 93 . 1 1 10 10 LYS HE2 H 1 2.909 0.003 . 1 . . . . . . . . 5779 1 94 . 1 1 10 10 LYS HE3 H 1 2.909 0.003 . 1 . . . . . . . . 5779 1 95 . 1 1 10 10 LYS HG2 H 1 1.237 0.014 . 2 . . . . . . . . 5779 1 96 . 1 1 10 10 LYS HG3 H 1 0.528 0.011 . 2 . . . . . . . . 5779 1 97 . 1 1 10 10 LYS H H 1 8.145 0.018 . 1 . . . . . . . . 5779 1 98 . 1 1 10 10 LYS N N 15 123.966 0.079 . 1 . . . . . . . . 5779 1 99 . 1 1 11 11 LEU C C 13 175.802 0 . 1 . . . . . . . . 5779 1 100 . 1 1 11 11 LEU CA C 13 56.136 0.193 . 1 . . . . . . . . 5779 1 101 . 1 1 11 11 LEU CB C 13 43.477 0.058 . 1 . . . . . . . . 5779 1 102 . 1 1 11 11 LEU CD1 C 13 25.564 0.093 . 1 . . . . . . . . 5779 1 103 . 1 1 11 11 LEU CD2 C 13 24.833 0.031 . 1 . . . . . . . . 5779 1 104 . 1 1 11 11 LEU CG C 13 27.279 0.159 . 1 . . . . . . . . 5779 1 105 . 1 1 11 11 LEU HA H 1 4.177 0.01 . 1 . . . . . . . . 5779 1 106 . 1 1 11 11 LEU HB2 H 1 1.87 0.014 . 2 . . . . . . . . 5779 1 107 . 1 1 11 11 LEU HB3 H 1 1.426 0.01 . 2 . . . . . . . . 5779 1 108 . 1 1 11 11 LEU HD11 H 1 0.741 0.008 . 2 . . . . . . . . 5779 1 109 . 1 1 11 11 LEU HD12 H 1 0.741 0.008 . 2 . . . . . . . . 5779 1 110 . 1 1 11 11 LEU HD13 H 1 0.741 0.008 . 2 . . . . . . . . 5779 1 111 . 1 1 11 11 LEU HD21 H 1 0.861 0.01 . 2 . . . . . . . . 5779 1 112 . 1 1 11 11 LEU HD22 H 1 0.861 0.01 . 2 . . . . . . . . 5779 1 113 . 1 1 11 11 LEU HD23 H 1 0.861 0.01 . 2 . . . . . . . . 5779 1 114 . 1 1 11 11 LEU HG H 1 1.943 0.021 . 1 . . . . . . . . 5779 1 115 . 1 1 11 11 LEU H H 1 10.376 0.01 . 1 . . . . . . . . 5779 1 116 . 1 1 11 11 LEU N N 15 127.211 0.1 . 1 . . . . . . . . 5779 1 117 . 1 1 12 12 ASP CA C 13 52.357 0.039 . 1 . . . . . . . . 5779 1 118 . 1 1 12 12 ASP CB C 13 40.66 0.142 . 1 . . . . . . . . 5779 1 119 . 1 1 12 12 ASP HA H 1 4.657 0.006 . 1 . . . . . . . . 5779 1 120 . 1 1 12 12 ASP HB2 H 1 2.675 0.018 . 1 . . . . . . . . 5779 1 121 . 1 1 12 12 ASP HB3 H 1 2.675 0.018 . 1 . . . . . . . . 5779 1 122 . 1 1 12 12 ASP H H 1 8.034 0.008 . 1 . . . . . . . . 5779 1 123 . 1 1 12 12 ASP N N 15 122.548 0.042 . 1 . . . . . . . . 5779 1 124 . 1 1 13 13 PRO C C 13 176.967 0 . 1 . . . . . . . . 5779 1 125 . 1 1 13 13 PRO CA C 13 66.061 0.158 . 1 . . . . . . . . 5779 1 126 . 1 1 13 13 PRO CB C 13 32.051 0.054 . 1 . . . . . . . . 5779 1 127 . 1 1 13 13 PRO CD C 13 50.285 0.162 . 1 . . . . . . . . 5779 1 128 . 1 1 13 13 PRO CG C 13 27.301 0.153 . 1 . . . . . . . . 5779 1 129 . 1 1 13 13 PRO HA H 1 3.372 0.008 . 1 . . . . . . . . 5779 1 130 . 1 1 13 13 PRO HB2 H 1 1.426 0.01 . 2 . . . . . . . . 5779 1 131 . 1 1 13 13 PRO HB3 H 1 1.629 0.011 . 2 . . . . . . . . 5779 1 132 . 1 1 13 13 PRO HD2 H 1 3.553 0.009 . 1 . . . . . . . . 5779 1 133 . 1 1 13 13 PRO HD3 H 1 3.553 0.009 . 1 . . . . . . . . 5779 1 134 . 1 1 13 13 PRO HG2 H 1 1.784 0.006 . 2 . . . . . . . . 5779 1 135 . 1 1 13 13 PRO HG3 H 1 0.959 0.011 . 2 . . . . . . . . 5779 1 136 . 1 1 14 14 ASP C C 13 174.115 0 . 1 . . . . . . . . 5779 1 137 . 1 1 14 14 ASP CA C 13 57.857 0.243 . 1 . . . . . . . . 5779 1 138 . 1 1 14 14 ASP CB C 13 40.107 0.377 . 1 . . . . . . . . 5779 1 139 . 1 1 14 14 ASP HA H 1 4.28 0.007 . 1 . . . . . . . . 5779 1 140 . 1 1 14 14 ASP HB2 H 1 2.588 0.001 . 1 . . . . . . . . 5779 1 141 . 1 1 14 14 ASP HB3 H 1 2.588 0.001 . 1 . . . . . . . . 5779 1 142 . 1 1 14 14 ASP H H 1 7.935 0.01 . 1 . . . . . . . . 5779 1 143 . 1 1 14 14 ASP N N 15 113.66 0.09 . 1 . . . . . . . . 5779 1 144 . 1 1 15 15 THR C C 13 175.597 0 . 1 . . . . . . . . 5779 1 145 . 1 1 15 15 THR CA C 13 66.62 0.281 . 1 . . . . . . . . 5779 1 146 . 1 1 15 15 THR CB C 13 68.304 0.264 . 1 . . . . . . . . 5779 1 147 . 1 1 15 15 THR CG2 C 13 22.62 0.208 . 1 . . . . . . . . 5779 1 148 . 1 1 15 15 THR HA H 1 4.01 0.007 . 1 . . . . . . . . 5779 1 149 . 1 1 15 15 THR HB H 1 4.113 0.007 . 1 . . . . . . . . 5779 1 150 . 1 1 15 15 THR HG21 H 1 1.28 0.011 . 1 . . . . . . . . 5779 1 151 . 1 1 15 15 THR HG22 H 1 1.28 0.011 . 1 . . . . . . . . 5779 1 152 . 1 1 15 15 THR HG23 H 1 1.28 0.011 . 1 . . . . . . . . 5779 1 153 . 1 1 15 15 THR H H 1 7.641 0.021 . 1 . . . . . . . . 5779 1 154 . 1 1 15 15 THR N N 15 117.813 0.073 . 1 . . . . . . . . 5779 1 155 . 1 1 16 16 ALA C C 13 177.833 0 . 1 . . . . . . . . 5779 1 156 . 1 1 16 16 ALA CA C 13 55.877 0.3 . 1 . . . . . . . . 5779 1 157 . 1 1 16 16 ALA CB C 13 18.262 0.158 . 1 . . . . . . . . 5779 1 158 . 1 1 16 16 ALA HA H 1 3.816 0.005 . 1 . . . . . . . . 5779 1 159 . 1 1 16 16 ALA HB1 H 1 1.395 0.008 . 1 . . . . . . . . 5779 1 160 . 1 1 16 16 ALA HB2 H 1 1.395 0.008 . 1 . . . . . . . . 5779 1 161 . 1 1 16 16 ALA HB3 H 1 1.395 0.008 . 1 . . . . . . . . 5779 1 162 . 1 1 16 16 ALA H H 1 8.086 0.013 . 1 . . . . . . . . 5779 1 163 . 1 1 16 16 ALA N N 15 122.855 0.055 . 1 . . . . . . . . 5779 1 164 . 1 1 17 17 ILE C C 13 176.265 0 . 1 . . . . . . . . 5779 1 165 . 1 1 17 17 ILE CA C 13 66.201 0.174 . 1 . . . . . . . . 5779 1 166 . 1 1 17 17 ILE CB C 13 38.464 0.11 . 1 . . . . . . . . 5779 1 167 . 1 1 17 17 ILE CD1 C 13 14.301 0.095 . 1 . . . . . . . . 5779 1 168 . 1 1 17 17 ILE CG1 C 13 30.687 0.105 . 1 . . . . . . . . 5779 1 169 . 1 1 17 17 ILE CG2 C 13 16.374 0.113 . 1 . . . . . . . . 5779 1 170 . 1 1 17 17 ILE HA H 1 3.526 0.005 . 1 . . . . . . . . 5779 1 171 . 1 1 17 17 ILE HB H 1 1.94 0.009 . 1 . . . . . . . . 5779 1 172 . 1 1 17 17 ILE HD11 H 1 0.919 0.011 . 1 . . . . . . . . 5779 1 173 . 1 1 17 17 ILE HD12 H 1 0.919 0.011 . 1 . . . . . . . . 5779 1 174 . 1 1 17 17 ILE HD13 H 1 0.919 0.011 . 1 . . . . . . . . 5779 1 175 . 1 1 17 17 ILE HG12 H 1 1.828 0.012 . 2 . . . . . . . . 5779 1 176 . 1 1 17 17 ILE HG13 H 1 0.928 0.003 . 2 . . . . . . . . 5779 1 177 . 1 1 17 17 ILE HG21 H 1 0.886 0.009 . 1 . . . . . . . . 5779 1 178 . 1 1 17 17 ILE HG22 H 1 0.886 0.009 . 1 . . . . . . . . 5779 1 179 . 1 1 17 17 ILE HG23 H 1 0.886 0.009 . 1 . . . . . . . . 5779 1 180 . 1 1 17 17 ILE H H 1 8.303 0.009 . 1 . . . . . . . . 5779 1 181 . 1 1 17 17 ILE N N 15 117.144 0.117 . 1 . . . . . . . . 5779 1 182 . 1 1 18 18 ASP C C 13 178.73 0 . 1 . . . . . . . . 5779 1 183 . 1 1 18 18 ASP CA C 13 57.802 0.216 . 1 . . . . . . . . 5779 1 184 . 1 1 18 18 ASP CB C 13 40.675 0.258 . 1 . . . . . . . . 5779 1 185 . 1 1 18 18 ASP HA H 1 4.423 0.005 . 1 . . . . . . . . 5779 1 186 . 1 1 18 18 ASP HB2 H 1 2.839 0.018 . 2 . . . . . . . . 5779 1 187 . 1 1 18 18 ASP HB3 H 1 2.761 0.005 . 2 . . . . . . . . 5779 1 188 . 1 1 18 18 ASP H H 1 7.495 0.016 . 1 . . . . . . . . 5779 1 189 . 1 1 18 18 ASP N N 15 120.092 0.078 . 1 . . . . . . . . 5779 1 190 . 1 1 19 19 ILE C C 13 177.665 0 . 1 . . . . . . . . 5779 1 191 . 1 1 19 19 ILE CA C 13 65.082 0.283 . 1 . . . . . . . . 5779 1 192 . 1 1 19 19 ILE CB C 13 39.031 0.144 . 1 . . . . . . . . 5779 1 193 . 1 1 19 19 ILE CD1 C 13 15.194 0.101 . 1 . . . . . . . . 5779 1 194 . 1 1 19 19 ILE CG1 C 13 28.742 0.067 . 1 . . . . . . . . 5779 1 195 . 1 1 19 19 ILE CG2 C 13 17.341 0.195 . 1 . . . . . . . . 5779 1 196 . 1 1 19 19 ILE HA H 1 3.686 0.006 . 1 . . . . . . . . 5779 1 197 . 1 1 19 19 ILE HB H 1 1.723 0.007 . 1 . . . . . . . . 5779 1 198 . 1 1 19 19 ILE HD11 H 1 0.792 0.009 . 1 . . . . . . . . 5779 1 199 . 1 1 19 19 ILE HD12 H 1 0.792 0.009 . 1 . . . . . . . . 5779 1 200 . 1 1 19 19 ILE HD13 H 1 0.792 0.009 . 1 . . . . . . . . 5779 1 201 . 1 1 19 19 ILE HG12 H 1 1.006 0.011 . 2 . . . . . . . . 5779 1 202 . 1 1 19 19 ILE HG13 H 1 1.938 0.006 . 2 . . . . . . . . 5779 1 203 . 1 1 19 19 ILE HG21 H 1 0.809 0.017 . 1 . . . . . . . . 5779 1 204 . 1 1 19 19 ILE HG22 H 1 0.809 0.017 . 1 . . . . . . . . 5779 1 205 . 1 1 19 19 ILE HG23 H 1 0.809 0.017 . 1 . . . . . . . . 5779 1 206 . 1 1 19 19 ILE H H 1 8.092 0.011 . 1 . . . . . . . . 5779 1 207 . 1 1 19 19 ILE N N 15 119.452 0.082 . 1 . . . . . . . . 5779 1 208 . 1 1 20 20 ALA C C 13 177.877 0 . 1 . . . . . . . . 5779 1 209 . 1 1 20 20 ALA CA C 13 54.964 0.197 . 1 . . . . . . . . 5779 1 210 . 1 1 20 20 ALA CB C 13 18.624 0.118 . 1 . . . . . . . . 5779 1 211 . 1 1 20 20 ALA HA H 1 3.02 0.005 . 1 . . . . . . . . 5779 1 212 . 1 1 20 20 ALA HB1 H 1 0.894 0.01 . 1 . . . . . . . . 5779 1 213 . 1 1 20 20 ALA HB2 H 1 0.894 0.01 . 1 . . . . . . . . 5779 1 214 . 1 1 20 20 ALA HB3 H 1 0.894 0.01 . 1 . . . . . . . . 5779 1 215 . 1 1 20 20 ALA H H 1 8.095 0.008 . 1 . . . . . . . . 5779 1 216 . 1 1 20 20 ALA N N 15 120.154 0.133 . 1 . . . . . . . . 5779 1 217 . 1 1 21 21 TYR C C 13 176.094 0 . 1 . . . . . . . . 5779 1 218 . 1 1 21 21 TYR CA C 13 61.591 0.16 . 1 . . . . . . . . 5779 1 219 . 1 1 21 21 TYR CB C 13 38.453 0.228 . 1 . . . . . . . . 5779 1 220 . 1 1 21 21 TYR HA H 1 4.081 0.011 . 1 . . . . . . . . 5779 1 221 . 1 1 21 21 TYR HB2 H 1 3.108 0.011 . 1 . . . . . . . . 5779 1 222 . 1 1 21 21 TYR HB3 H 1 3.108 0.011 . 1 . . . . . . . . 5779 1 223 . 1 1 21 21 TYR HD1 H 1 7.02 0.007 . 1 . . . . . . . . 5779 1 224 . 1 1 21 21 TYR HD2 H 1 7.02 0.007 . 1 . . . . . . . . 5779 1 225 . 1 1 21 21 TYR HE1 H 1 6.649 0.009 . 1 . . . . . . . . 5779 1 226 . 1 1 21 21 TYR HE2 H 1 6.649 0.009 . 1 . . . . . . . . 5779 1 227 . 1 1 21 21 TYR H H 1 8.563 0.006 . 1 . . . . . . . . 5779 1 228 . 1 1 21 21 TYR N N 15 116.691 0.117 . 1 . . . . . . . . 5779 1 229 . 1 1 22 22 ASP C C 13 179.214 0 . 1 . . . . . . . . 5779 1 230 . 1 1 22 22 ASP CA C 13 57.714 0.207 . 1 . . . . . . . . 5779 1 231 . 1 1 22 22 ASP CB C 13 40.914 0.172 . 1 . . . . . . . . 5779 1 232 . 1 1 22 22 ASP HA H 1 4.3 0.007 . 1 . . . . . . . . 5779 1 233 . 1 1 22 22 ASP HB2 H 1 2.601 0.009 . 2 . . . . . . . . 5779 1 234 . 1 1 22 22 ASP HB3 H 1 2.787 0.007 . 2 . . . . . . . . 5779 1 235 . 1 1 22 22 ASP H H 1 7.549 0.015 . 1 . . . . . . . . 5779 1 236 . 1 1 22 22 ASP N N 15 117.52 0.066 . 1 . . . . . . . . 5779 1 237 . 1 1 23 23 ILE C C 13 177.672 0 . 1 . . . . . . . . 5779 1 238 . 1 1 23 23 ILE CA C 13 65.612 0.161 . 1 . . . . . . . . 5779 1 239 . 1 1 23 23 ILE CB C 13 37.479 0.148 . 1 . . . . . . . . 5779 1 240 . 1 1 23 23 ILE CD1 C 13 13.07 0.093 . 1 . . . . . . . . 5779 1 241 . 1 1 23 23 ILE CG1 C 13 28.059 0.092 . 1 . . . . . . . . 5779 1 242 . 1 1 23 23 ILE CG2 C 13 19.551 0.143 . 1 . . . . . . . . 5779 1 243 . 1 1 23 23 ILE HA H 1 3.617 0.006 . 1 . . . . . . . . 5779 1 244 . 1 1 23 23 ILE HB H 1 1.414 0.01 . 1 . . . . . . . . 5779 1 245 . 1 1 23 23 ILE HD11 H 1 0.013 0.007 . 1 . . . . . . . . 5779 1 246 . 1 1 23 23 ILE HD12 H 1 0.013 0.007 . 1 . . . . . . . . 5779 1 247 . 1 1 23 23 ILE HD13 H 1 0.013 0.007 . 1 . . . . . . . . 5779 1 248 . 1 1 23 23 ILE HG12 H 1 1.522 0.009 . 2 . . . . . . . . 5779 1 249 . 1 1 23 23 ILE HG13 H 1 0.579 0.01 . 2 . . . . . . . . 5779 1 250 . 1 1 23 23 ILE HG21 H 1 0.727 0.007 . 1 . . . . . . . . 5779 1 251 . 1 1 23 23 ILE HG22 H 1 0.727 0.007 . 1 . . . . . . . . 5779 1 252 . 1 1 23 23 ILE HG23 H 1 0.727 0.007 . 1 . . . . . . . . 5779 1 253 . 1 1 23 23 ILE H H 1 7.584 0.022 . 1 . . . . . . . . 5779 1 254 . 1 1 23 23 ILE N N 15 120.121 0.145 . 1 . . . . . . . . 5779 1 255 . 1 1 24 24 PHE C C 13 176.104 0 . 1 . . . . . . . . 5779 1 256 . 1 1 24 24 PHE CA C 13 63.594 0.195 . 1 . . . . . . . . 5779 1 257 . 1 1 24 24 PHE CB C 13 39.473 0.172 . 1 . . . . . . . . 5779 1 258 . 1 1 24 24 PHE HA H 1 4.066 0.009 . 1 . . . . . . . . 5779 1 259 . 1 1 24 24 PHE HB2 H 1 3.409 0.005 . 2 . . . . . . . . 5779 1 260 . 1 1 24 24 PHE HB3 H 1 3.231 0.008 . 2 . . . . . . . . 5779 1 261 . 1 1 24 24 PHE HD1 H 1 6.953 0.009 . 1 . . . . . . . . 5779 1 262 . 1 1 24 24 PHE HD2 H 1 6.953 0.009 . 1 . . . . . . . . 5779 1 263 . 1 1 24 24 PHE HE1 H 1 6.716 0.022 . 1 . . . . . . . . 5779 1 264 . 1 1 24 24 PHE HE2 H 1 6.716 0.022 . 1 . . . . . . . . 5779 1 265 . 1 1 24 24 PHE H H 1 8.707 0.012 . 1 . . . . . . . . 5779 1 266 . 1 1 24 24 PHE HZ H 1 6.35 0.005 . 1 . . . . . . . . 5779 1 267 . 1 1 24 24 PHE N N 15 121.503 0.066 . 1 . . . . . . . . 5779 1 268 . 1 1 25 25 LEU C C 13 179.687 0 . 1 . . . . . . . . 5779 1 269 . 1 1 25 25 LEU CA C 13 57.671 0.201 . 1 . . . . . . . . 5779 1 270 . 1 1 25 25 LEU CB C 13 41.877 0.104 . 1 . . . . . . . . 5779 1 271 . 1 1 25 25 LEU CD1 C 13 22.281 0.128 . 1 . . . . . . . . 5779 1 272 . 1 1 25 25 LEU CD2 C 13 25.49 0.171 . 1 . . . . . . . . 5779 1 273 . 1 1 25 25 LEU CG C 13 26.106 0.091 . 1 . . . . . . . . 5779 1 274 . 1 1 25 25 LEU HA H 1 3.678 0.006 . 1 . . . . . . . . 5779 1 275 . 1 1 25 25 LEU HB2 H 1 1.736 0.006 . 2 . . . . . . . . 5779 1 276 . 1 1 25 25 LEU HB3 H 1 1.273 0.011 . 2 . . . . . . . . 5779 1 277 . 1 1 25 25 LEU HD11 H 1 0.786 0.003 . 2 . . . . . . . . 5779 1 278 . 1 1 25 25 LEU HD12 H 1 0.786 0.003 . 2 . . . . . . . . 5779 1 279 . 1 1 25 25 LEU HD13 H 1 0.786 0.003 . 2 . . . . . . . . 5779 1 280 . 1 1 25 25 LEU HD21 H 1 0.73 0.022 . 2 . . . . . . . . 5779 1 281 . 1 1 25 25 LEU HD22 H 1 0.73 0.022 . 2 . . . . . . . . 5779 1 282 . 1 1 25 25 LEU HD23 H 1 0.73 0.022 . 2 . . . . . . . . 5779 1 283 . 1 1 25 25 LEU HG H 1 1.318 0.013 . 1 . . . . . . . . 5779 1 284 . 1 1 25 25 LEU H H 1 8.343 0.01 . 1 . . . . . . . . 5779 1 285 . 1 1 25 25 LEU N N 15 116.876 0.088 . 1 . . . . . . . . 5779 1 286 . 1 1 26 26 GLU C C 13 178.027 0 . 1 . . . . . . . . 5779 1 287 . 1 1 26 26 GLU CA C 13 59.022 0.194 . 1 . . . . . . . . 5779 1 288 . 1 1 26 26 GLU CB C 13 30.135 0.312 . 1 . . . . . . . . 5779 1 289 . 1 1 26 26 GLU CG C 13 35.869 0 . 1 . . . . . . . . 5779 1 290 . 1 1 26 26 GLU HA H 1 4.078 0.005 . 1 . . . . . . . . 5779 1 291 . 1 1 26 26 GLU HB2 H 1 2.118 0.008 . 1 . . . . . . . . 5779 1 292 . 1 1 26 26 GLU HB3 H 1 2.118 0.008 . 1 . . . . . . . . 5779 1 293 . 1 1 26 26 GLU HG2 H 1 2.26 0.011 . 1 . . . . . . . . 5779 1 294 . 1 1 26 26 GLU HG3 H 1 2.26 0.011 . 1 . . . . . . . . 5779 1 295 . 1 1 26 26 GLU H H 1 7.494 0.016 . 1 . . . . . . . . 5779 1 296 . 1 1 26 26 GLU N N 15 118.422 0.085 . 1 . . . . . . . . 5779 1 297 . 1 1 27 27 MET C C 13 177.867 0 . 1 . . . . . . . . 5779 1 298 . 1 1 27 27 MET CA C 13 57.199 0.194 . 1 . . . . . . . . 5779 1 299 . 1 1 27 27 MET CB C 13 36.397 0.19 . 1 . . . . . . . . 5779 1 300 . 1 1 27 27 MET CE C 13 17.572 0.052 . 1 . . . . . . . . 5779 1 301 . 1 1 27 27 MET CG C 13 32.937 0.121 . 1 . . . . . . . . 5779 1 302 . 1 1 27 27 MET HA H 1 4.507 0.01 . 1 . . . . . . . . 5779 1 303 . 1 1 27 27 MET HB2 H 1 2.174 0.013 . 1 . . . . . . . . 5779 1 304 . 1 1 27 27 MET HB3 H 1 2.174 0.013 . 1 . . . . . . . . 5779 1 305 . 1 1 27 27 MET HE1 H 1 2.284 0.009 . 1 . . . . . . . . 5779 1 306 . 1 1 27 27 MET HE2 H 1 2.284 0.009 . 1 . . . . . . . . 5779 1 307 . 1 1 27 27 MET HE3 H 1 2.284 0.009 . 1 . . . . . . . . 5779 1 308 . 1 1 27 27 MET HG2 H 1 2.845 0.007 . 2 . . . . . . . . 5779 1 309 . 1 1 27 27 MET HG3 H 1 2.579 0.005 . 2 . . . . . . . . 5779 1 310 . 1 1 27 27 MET H H 1 8.185 0.014 . 1 . . . . . . . . 5779 1 311 . 1 1 27 27 MET N N 15 114.04 0.104 . 1 . . . . . . . . 5779 1 312 . 1 1 28 28 ALA C C 13 178.745 0 . 1 . . . . . . . . 5779 1 313 . 1 1 28 28 ALA CA C 13 56.633 0.255 . 1 . . . . . . . . 5779 1 314 . 1 1 28 28 ALA CB C 13 17.348 0.156 . 1 . . . . . . . . 5779 1 315 . 1 1 28 28 ALA HA H 1 3.121 0.008 . 1 . . . . . . . . 5779 1 316 . 1 1 28 28 ALA HB1 H 1 0.348 0.01 . 1 . . . . . . . . 5779 1 317 . 1 1 28 28 ALA HB2 H 1 0.348 0.01 . 1 . . . . . . . . 5779 1 318 . 1 1 28 28 ALA HB3 H 1 0.348 0.01 . 1 . . . . . . . . 5779 1 319 . 1 1 28 28 ALA H H 1 8.775 0.01 . 1 . . . . . . . . 5779 1 320 . 1 1 28 28 ALA N N 15 125.56 0.095 . 1 . . . . . . . . 5779 1 321 . 1 1 29 29 GLY C C 13 174.814 0 . 1 . . . . . . . . 5779 1 322 . 1 1 29 29 GLY CA C 13 46.585 0.202 . 1 . . . . . . . . 5779 1 323 . 1 1 29 29 GLY HA2 H 1 3.631 0.01 . 2 . . . . . . . . 5779 1 324 . 1 1 29 29 GLY HA3 H 1 3.519 0.006 . 2 . . . . . . . . 5779 1 325 . 1 1 29 29 GLY H H 1 8.553 0.019 . 1 . . . . . . . . 5779 1 326 . 1 1 29 29 GLY N N 15 101.762 3.123 . 1 . . . . . . . . 5779 1 327 . 1 1 30 30 GLU C C 13 175.773 0 . 1 . . . . . . . . 5779 1 328 . 1 1 30 30 GLU CA C 13 55.918 0.323 . 1 . . . . . . . . 5779 1 329 . 1 1 30 30 GLU CB C 13 31.308 0.033 . 1 . . . . . . . . 5779 1 330 . 1 1 30 30 GLU CG C 13 36.438 0.1 . 1 . . . . . . . . 5779 1 331 . 1 1 30 30 GLU HA H 1 4.308 0.013 . 1 . . . . . . . . 5779 1 332 . 1 1 30 30 GLU HB2 H 1 1.983 0.009 . 2 . . . . . . . . 5779 1 333 . 1 1 30 30 GLU HB3 H 1 1.683 0.005 . 2 . . . . . . . . 5779 1 334 . 1 1 30 30 GLU HG2 H 1 2.138 0.004 . 1 . . . . . . . . 5779 1 335 . 1 1 30 30 GLU HG3 H 1 2.138 0.004 . 1 . . . . . . . . 5779 1 336 . 1 1 30 30 GLU H H 1 7.061 0.028 . 1 . . . . . . . . 5779 1 337 . 1 1 30 30 GLU N N 15 116.158 0.072 . 1 . . . . . . . . 5779 1 338 . 1 1 31 31 ASN C C 13 172.859 0 . 1 . . . . . . . . 5779 1 339 . 1 1 31 31 ASN CA C 13 54.953 0.211 . 1 . . . . . . . . 5779 1 340 . 1 1 31 31 ASN CB C 13 41.273 0.108 . 1 . . . . . . . . 5779 1 341 . 1 1 31 31 ASN HA H 1 4.366 0.007 . 1 . . . . . . . . 5779 1 342 . 1 1 31 31 ASN HB2 H 1 0.604 0.008 . 2 . . . . . . . . 5779 1 343 . 1 1 31 31 ASN HB3 H 1 0.143 0.012 . 2 . . . . . . . . 5779 1 344 . 1 1 31 31 ASN H H 1 6.932 0.015 . 1 . . . . . . . . 5779 1 345 . 1 1 31 31 ASN N N 15 115.967 0.05 . 1 . . . . . . . . 5779 1 346 . 1 1 32 32 LEU C C 13 175.588 0 . 1 . . . . . . . . 5779 1 347 . 1 1 32 32 LEU CA C 13 53.665 0.197 . 1 . . . . . . . . 5779 1 348 . 1 1 32 32 LEU CB C 13 43.749 0.156 . 1 . . . . . . . . 5779 1 349 . 1 1 32 32 LEU CD1 C 13 26.991 0.169 . 1 . . . . . . . . 5779 1 350 . 1 1 32 32 LEU CG C 13 24.778 0.092 . 1 . . . . . . . . 5779 1 351 . 1 1 32 32 LEU HA H 1 4.585 0.006 . 1 . . . . . . . . 5779 1 352 . 1 1 32 32 LEU HB2 H 1 1.493 0.006 . 2 . . . . . . . . 5779 1 353 . 1 1 32 32 LEU HB3 H 1 1.383 0.01 . 2 . . . . . . . . 5779 1 354 . 1 1 32 32 LEU HD11 H 1 0.742 0.01 . 2 . . . . . . . . 5779 1 355 . 1 1 32 32 LEU HD12 H 1 0.742 0.01 . 2 . . . . . . . . 5779 1 356 . 1 1 32 32 LEU HD13 H 1 0.742 0.01 . 2 . . . . . . . . 5779 1 357 . 1 1 32 32 LEU HG H 1 1.402 0.007 . 1 . . . . . . . . 5779 1 358 . 1 1 32 32 LEU H H 1 7.49 0.016 . 1 . . . . . . . . 5779 1 359 . 1 1 32 32 LEU N N 15 119.248 0.088 . 1 . . . . . . . . 5779 1 360 . 1 1 33 33 ASP CA C 13 53.587 0.096 . 1 . . . . . . . . 5779 1 361 . 1 1 33 33 ASP CB C 13 42.599 0.295 . 1 . . . . . . . . 5779 1 362 . 1 1 33 33 ASP HA H 1 4.698 0.022 . 1 . . . . . . . . 5779 1 363 . 1 1 33 33 ASP HB2 H 1 2.818 0.016 . 2 . . . . . . . . 5779 1 364 . 1 1 33 33 ASP HB3 H 1 2.683 0.007 . 2 . . . . . . . . 5779 1 365 . 1 1 33 33 ASP H H 1 9.686 0.019 . 1 . . . . . . . . 5779 1 366 . 1 1 33 33 ASP N N 15 123.977 0.053 . 1 . . . . . . . . 5779 1 367 . 1 1 34 34 PRO C C 13 178.135 0 . 1 . . . . . . . . 5779 1 368 . 1 1 34 34 PRO CA C 13 66.154 0.13 . 1 . . . . . . . . 5779 1 369 . 1 1 34 34 PRO CB C 13 32.283 0.113 . 1 . . . . . . . . 5779 1 370 . 1 1 34 34 PRO CD C 13 51.052 0.062 . 1 . . . . . . . . 5779 1 371 . 1 1 34 34 PRO CG C 13 27.497 0 . 1 . . . . . . . . 5779 1 372 . 1 1 34 34 PRO HA H 1 4.148 0.003 . 1 . . . . . . . . 5779 1 373 . 1 1 34 34 PRO HB2 H 1 2.4 0.01 . 2 . . . . . . . . 5779 1 374 . 1 1 34 34 PRO HB3 H 1 1.959 0.007 . 2 . . . . . . . . 5779 1 375 . 1 1 34 34 PRO HD2 H 1 3.84 0.015 . 2 . . . . . . . . 5779 1 376 . 1 1 34 34 PRO HD3 H 1 3.757 0.007 . 2 . . . . . . . . 5779 1 377 . 1 1 34 34 PRO HG2 H 1 2.114 0 . 1 . . . . . . . . 5779 1 378 . 1 1 34 34 PRO HG3 H 1 2.114 0 . 1 . . . . . . . . 5779 1 379 . 1 1 35 35 ALA C C 13 180.492 0 . 1 . . . . . . . . 5779 1 380 . 1 1 35 35 ALA CA C 13 55.613 0.251 . 1 . . . . . . . . 5779 1 381 . 1 1 35 35 ALA CB C 13 18.813 0.212 . 1 . . . . . . . . 5779 1 382 . 1 1 35 35 ALA HA H 1 4.192 0.009 . 1 . . . . . . . . 5779 1 383 . 1 1 35 35 ALA HB1 H 1 1.46 0.007 . 1 . . . . . . . . 5779 1 384 . 1 1 35 35 ALA HB2 H 1 1.46 0.007 . 1 . . . . . . . . 5779 1 385 . 1 1 35 35 ALA HB3 H 1 1.46 0.007 . 1 . . . . . . . . 5779 1 386 . 1 1 35 35 ALA H H 1 9.251 0.009 . 1 . . . . . . . . 5779 1 387 . 1 1 35 35 ALA N N 15 120.662 0.093 . 1 . . . . . . . . 5779 1 388 . 1 1 36 36 ASP C C 13 177.576 0 . 1 . . . . . . . . 5779 1 389 . 1 1 36 36 ASP CA C 13 57.64 0.188 . 1 . . . . . . . . 5779 1 390 . 1 1 36 36 ASP CB C 13 42.069 0.138 . 1 . . . . . . . . 5779 1 391 . 1 1 36 36 ASP HA H 1 4.977 0.006 . 1 . . . . . . . . 5779 1 392 . 1 1 36 36 ASP HB2 H 1 2.851 0.011 . 2 . . . . . . . . 5779 1 393 . 1 1 36 36 ASP HB3 H 1 2.567 0.016 . 2 . . . . . . . . 5779 1 394 . 1 1 36 36 ASP H H 1 7.71 0.013 . 1 . . . . . . . . 5779 1 395 . 1 1 36 36 ASP N N 15 118.84 0.085 . 1 . . . . . . . . 5779 1 396 . 1 1 37 37 ILE C C 13 177.272 0 . 1 . . . . . . . . 5779 1 397 . 1 1 37 37 ILE CA C 13 64.205 0.149 . 1 . . . . . . . . 5779 1 398 . 1 1 37 37 ILE CB C 13 37.431 0.16 . 1 . . . . . . . . 5779 1 399 . 1 1 37 37 ILE CD1 C 13 12.327 0.107 . 1 . . . . . . . . 5779 1 400 . 1 1 37 37 ILE CG1 C 13 28.8 0.041 . 1 . . . . . . . . 5779 1 401 . 1 1 37 37 ILE CG2 C 13 17.566 0.16 . 1 . . . . . . . . 5779 1 402 . 1 1 37 37 ILE HA H 1 3.668 0.015 . 1 . . . . . . . . 5779 1 403 . 1 1 37 37 ILE HB H 1 1.889 0.007 . 1 . . . . . . . . 5779 1 404 . 1 1 37 37 ILE HD11 H 1 0.641 0.01 . 1 . . . . . . . . 5779 1 405 . 1 1 37 37 ILE HD12 H 1 0.641 0.01 . 1 . . . . . . . . 5779 1 406 . 1 1 37 37 ILE HD13 H 1 0.641 0.01 . 1 . . . . . . . . 5779 1 407 . 1 1 37 37 ILE HG12 H 1 0.913 0.007 . 2 . . . . . . . . 5779 1 408 . 1 1 37 37 ILE HG13 H 1 1.455 0.008 . 2 . . . . . . . . 5779 1 409 . 1 1 37 37 ILE HG21 H 1 0.903 0.01 . 1 . . . . . . . . 5779 1 410 . 1 1 37 37 ILE HG22 H 1 0.903 0.01 . 1 . . . . . . . . 5779 1 411 . 1 1 37 37 ILE HG23 H 1 0.903 0.01 . 1 . . . . . . . . 5779 1 412 . 1 1 37 37 ILE H H 1 7.766 0.018 . 1 . . . . . . . . 5779 1 413 . 1 1 37 37 ILE N N 15 121.879 0.059 . 1 . . . . . . . . 5779 1 414 . 1 1 38 38 LEU C C 13 178.295 0 . 1 . . . . . . . . 5779 1 415 . 1 1 38 38 LEU CA C 13 58.788 0.259 . 1 . . . . . . . . 5779 1 416 . 1 1 38 38 LEU CB C 13 41.812 0.08 . 1 . . . . . . . . 5779 1 417 . 1 1 38 38 LEU CD1 C 13 24.741 0.204 . 1 . . . . . . . . 5779 1 418 . 1 1 38 38 LEU CG C 13 26.777 0.081 . 1 . . . . . . . . 5779 1 419 . 1 1 38 38 LEU HA H 1 4.199 0.008 . 1 . . . . . . . . 5779 1 420 . 1 1 38 38 LEU HB2 H 1 1.771 0.002 . 2 . . . . . . . . 5779 1 421 . 1 1 38 38 LEU HB3 H 1 1.724 0 . 2 . . . . . . . . 5779 1 422 . 1 1 38 38 LEU HD11 H 1 0.989 0.014 . 2 . . . . . . . . 5779 1 423 . 1 1 38 38 LEU HD12 H 1 0.989 0.014 . 2 . . . . . . . . 5779 1 424 . 1 1 38 38 LEU HD13 H 1 0.989 0.014 . 2 . . . . . . . . 5779 1 425 . 1 1 38 38 LEU HG H 1 1.708 0.009 . 1 . . . . . . . . 5779 1 426 . 1 1 38 38 LEU H H 1 7.726 0.018 . 1 . . . . . . . . 5779 1 427 . 1 1 38 38 LEU N N 15 120.367 0.156 . 1 . . . . . . . . 5779 1 428 . 1 1 39 39 LEU C C 13 178.621 0 . 1 . . . . . . . . 5779 1 429 . 1 1 39 39 LEU CA C 13 58.819 0.183 . 1 . . . . . . . . 5779 1 430 . 1 1 39 39 LEU CB C 13 42.462 0.133 . 1 . . . . . . . . 5779 1 431 . 1 1 39 39 LEU CD1 C 13 24.723 0.125 . 1 . . . . . . . . 5779 1 432 . 1 1 39 39 LEU CD2 C 13 24.046 0 . 1 . . . . . . . . 5779 1 433 . 1 1 39 39 LEU CG C 13 27.332 0.134 . 1 . . . . . . . . 5779 1 434 . 1 1 39 39 LEU HA H 1 4.183 0.007 . 1 . . . . . . . . 5779 1 435 . 1 1 39 39 LEU HB2 H 1 2.068 0.005 . 1 . . . . . . . . 5779 1 436 . 1 1 39 39 LEU HB3 H 1 2.068 0.005 . 1 . . . . . . . . 5779 1 437 . 1 1 39 39 LEU HD11 H 1 1.062 0.009 . 2 . . . . . . . . 5779 1 438 . 1 1 39 39 LEU HD12 H 1 1.062 0.009 . 2 . . . . . . . . 5779 1 439 . 1 1 39 39 LEU HD13 H 1 1.062 0.009 . 2 . . . . . . . . 5779 1 440 . 1 1 39 39 LEU HD21 H 1 1.046 0.006 . 2 . . . . . . . . 5779 1 441 . 1 1 39 39 LEU HD22 H 1 1.046 0.006 . 2 . . . . . . . . 5779 1 442 . 1 1 39 39 LEU HD23 H 1 1.046 0.006 . 2 . . . . . . . . 5779 1 443 . 1 1 39 39 LEU HG H 1 1.889 0.008 . 1 . . . . . . . . 5779 1 444 . 1 1 39 39 LEU H H 1 7.55 0.013 . 1 . . . . . . . . 5779 1 445 . 1 1 39 39 LEU N N 15 119.089 0.027 . 1 . . . . . . . . 5779 1 446 . 1 1 40 40 PHE C C 13 177.015 0 . 1 . . . . . . . . 5779 1 447 . 1 1 40 40 PHE CA C 13 62.29 0.284 . 1 . . . . . . . . 5779 1 448 . 1 1 40 40 PHE CB C 13 38.983 0.141 . 1 . . . . . . . . 5779 1 449 . 1 1 40 40 PHE HA H 1 4.013 0.006 . 1 . . . . . . . . 5779 1 450 . 1 1 40 40 PHE HB2 H 1 3.244 0.006 . 2 . . . . . . . . 5779 1 451 . 1 1 40 40 PHE HB3 H 1 2.741 0.016 . 2 . . . . . . . . 5779 1 452 . 1 1 40 40 PHE HD1 H 1 6.807 0.004 . 1 . . . . . . . . 5779 1 453 . 1 1 40 40 PHE HD2 H 1 6.807 0.004 . 1 . . . . . . . . 5779 1 454 . 1 1 40 40 PHE HE1 H 1 6.693 0.004 . 1 . . . . . . . . 5779 1 455 . 1 1 40 40 PHE HE2 H 1 6.693 0.004 . 1 . . . . . . . . 5779 1 456 . 1 1 40 40 PHE H H 1 8.672 0.005 . 1 . . . . . . . . 5779 1 457 . 1 1 40 40 PHE HZ H 1 6.872 0.005 . 1 . . . . . . . . 5779 1 458 . 1 1 40 40 PHE N N 15 120.172 0.07 . 1 . . . . . . . . 5779 1 459 . 1 1 41 41 ASN C C 13 177.898 0 . 1 . . . . . . . . 5779 1 460 . 1 1 41 41 ASN CA C 13 56.417 0.221 . 1 . . . . . . . . 5779 1 461 . 1 1 41 41 ASN CB C 13 38.35 0.141 . 1 . . . . . . . . 5779 1 462 . 1 1 41 41 ASN HA H 1 4.392 0.018 . 1 . . . . . . . . 5779 1 463 . 1 1 41 41 ASN HB2 H 1 3.081 0.013 . 2 . . . . . . . . 5779 1 464 . 1 1 41 41 ASN HB3 H 1 2.844 0.01 . 2 . . . . . . . . 5779 1 465 . 1 1 41 41 ASN HD21 H 1 7.42 0.012 . 2 . . . . . . . . 5779 1 466 . 1 1 41 41 ASN HD22 H 1 6.947 0.03 . 2 . . . . . . . . 5779 1 467 . 1 1 41 41 ASN H H 1 8.846 0.011 . 1 . . . . . . . . 5779 1 468 . 1 1 41 41 ASN N N 15 118.67 0.078 . 1 . . . . . . . . 5779 1 469 . 1 1 41 41 ASN ND2 N 15 110.635 0.061 . 1 . . . . . . . . 5779 1 470 . 1 1 42 42 LEU C C 13 177.366 0 . 1 . . . . . . . . 5779 1 471 . 1 1 42 42 LEU CA C 13 57.298 0.238 . 1 . . . . . . . . 5779 1 472 . 1 1 42 42 LEU CB C 13 43.652 0.145 . 1 . . . . . . . . 5779 1 473 . 1 1 42 42 LEU CD1 C 13 22.951 0.184 . 1 . . . . . . . . 5779 1 474 . 1 1 42 42 LEU CD2 C 13 24.857 0.027 . 1 . . . . . . . . 5779 1 475 . 1 1 42 42 LEU CG C 13 26.764 0.155 . 1 . . . . . . . . 5779 1 476 . 1 1 42 42 LEU HA H 1 4.37 0.047 . 1 . . . . . . . . 5779 1 477 . 1 1 42 42 LEU HB2 H 1 1.995 0.014 . 2 . . . . . . . . 5779 1 478 . 1 1 42 42 LEU HB3 H 1 1.662 0.007 . 2 . . . . . . . . 5779 1 479 . 1 1 42 42 LEU HD11 H 1 0.938 0.006 . 2 . . . . . . . . 5779 1 480 . 1 1 42 42 LEU HD12 H 1 0.938 0.006 . 2 . . . . . . . . 5779 1 481 . 1 1 42 42 LEU HD13 H 1 0.938 0.006 . 2 . . . . . . . . 5779 1 482 . 1 1 42 42 LEU HD21 H 1 0.944 0.008 . 2 . . . . . . . . 5779 1 483 . 1 1 42 42 LEU HD22 H 1 0.944 0.008 . 2 . . . . . . . . 5779 1 484 . 1 1 42 42 LEU HD23 H 1 0.944 0.008 . 2 . . . . . . . . 5779 1 485 . 1 1 42 42 LEU HG H 1 1.91 0.005 . 1 . . . . . . . . 5779 1 486 . 1 1 42 42 LEU H H 1 8.497 0.015 . 1 . . . . . . . . 5779 1 487 . 1 1 42 42 LEU N N 15 118.974 0.08 . 1 . . . . . . . . 5779 1 488 . 1 1 43 43 GLN CA C 13 57.174 0.072 . 1 . . . . . . . . 5779 1 489 . 1 1 43 43 GLN CB C 13 34.348 0.578 . 1 . . . . . . . . 5779 1 490 . 1 1 43 43 GLN CG C 13 32.03 0.02 . 1 . . . . . . . . 5779 1 491 . 1 1 43 43 GLN HA H 1 4.729 0.015 . 1 . . . . . . . . 5779 1 492 . 1 1 43 43 GLN HB2 H 1 2.426 0.018 . 2 . . . . . . . . 5779 1 493 . 1 1 43 43 GLN HB3 H 1 2.346 0.01 . 2 . . . . . . . . 5779 1 494 . 1 1 43 43 GLN HE21 H 1 7.162 0.005 . 2 . . . . . . . . 5779 1 495 . 1 1 43 43 GLN HE22 H 1 7.002 0.014 . 2 . . . . . . . . 5779 1 496 . 1 1 43 43 GLN HG2 H 1 2.291 0.007 . 2 . . . . . . . . 5779 1 497 . 1 1 43 43 GLN HG3 H 1 2.025 0.009 . 2 . . . . . . . . 5779 1 498 . 1 1 43 43 GLN H H 1 8.27 0.014 . 1 . . . . . . . . 5779 1 499 . 1 1 43 43 GLN N N 15 114.468 0.147 . 1 . . . . . . . . 5779 1 500 . 1 1 43 43 GLN NE2 N 15 111.899 0.037 . 1 . . . . . . . . 5779 1 501 . 1 1 44 44 PHE C C 13 177.298 0 . 1 . . . . . . . . 5779 1 502 . 1 1 44 44 PHE CA C 13 62.82 0.114 . 1 . . . . . . . . 5779 1 503 . 1 1 44 44 PHE CB C 13 39.385 0.093 . 1 . . . . . . . . 5779 1 504 . 1 1 44 44 PHE HA H 1 3.673 0.007 . 1 . . . . . . . . 5779 1 505 . 1 1 44 44 PHE HB2 H 1 2.511 0.025 . 2 . . . . . . . . 5779 1 506 . 1 1 44 44 PHE HB3 H 1 2.765 0.015 . 2 . . . . . . . . 5779 1 507 . 1 1 44 44 PHE HD1 H 1 7.009 0.01 . 1 . . . . . . . . 5779 1 508 . 1 1 44 44 PHE HD2 H 1 7.009 0.01 . 1 . . . . . . . . 5779 1 509 . 1 1 44 44 PHE HE1 H 1 7.334 0.009 . 1 . . . . . . . . 5779 1 510 . 1 1 44 44 PHE HE2 H 1 7.334 0.009 . 1 . . . . . . . . 5779 1 511 . 1 1 44 44 PHE H H 1 8.666 0.024 . 1 . . . . . . . . 5779 1 512 . 1 1 44 44 PHE HZ H 1 6.965 0.004 . 1 . . . . . . . . 5779 1 513 . 1 1 44 44 PHE N N 15 123.388 0.175 . 1 . . . . . . . . 5779 1 514 . 1 1 45 45 GLU CA C 13 59.691 0.159 . 1 . . . . . . . . 5779 1 515 . 1 1 45 45 GLU CB C 13 29.156 0.226 . 1 . . . . . . . . 5779 1 516 . 1 1 45 45 GLU CG C 13 36.499 0.095 . 1 . . . . . . . . 5779 1 517 . 1 1 45 45 GLU HA H 1 3.941 0.038 . 1 . . . . . . . . 5779 1 518 . 1 1 45 45 GLU HB2 H 1 2.015 0.011 . 1 . . . . . . . . 5779 1 519 . 1 1 45 45 GLU HB3 H 1 2.015 0.011 . 1 . . . . . . . . 5779 1 520 . 1 1 45 45 GLU HG3 H 1 2.278 0.007 . 1 . . . . . . . . 5779 1 521 . 1 1 45 45 GLU HG2 H 1 2.321 0.022 . 2 . . . . . . . . 5779 1 522 . 1 1 45 45 GLU H H 1 8.666 0.012 . 1 . . . . . . . . 5779 1 523 . 1 1 45 45 GLU N N 15 118.12 0.108 . 1 . . . . . . . . 5779 1 524 . 1 1 46 46 GLU C C 13 179.372 0 . 1 . . . . . . . . 5779 1 525 . 1 1 46 46 GLU CA C 13 57.978 0.281 . 1 . . . . . . . . 5779 1 526 . 1 1 46 46 GLU CB C 13 30.276 0.962 . 1 . . . . . . . . 5779 1 527 . 1 1 46 46 GLU CG C 13 36.598 0.203 . 1 . . . . . . . . 5779 1 528 . 1 1 46 46 GLU HA H 1 4.261 0.007 . 1 . . . . . . . . 5779 1 529 . 1 1 46 46 GLU HB2 H 1 2.04 0.013 . 1 . . . . . . . . 5779 1 530 . 1 1 46 46 GLU HB3 H 1 2.04 0.013 . 1 . . . . . . . . 5779 1 531 . 1 1 46 46 GLU HG2 H 1 2.479 0.016 . 2 . . . . . . . . 5779 1 532 . 1 1 46 46 GLU HG3 H 1 2.321 0.013 . 2 . . . . . . . . 5779 1 533 . 1 1 46 46 GLU H H 1 7.609 0.018 . 1 . . . . . . . . 5779 1 534 . 1 1 46 46 GLU N N 15 116.419 0.138 . 1 . . . . . . . . 5779 1 535 . 1 1 47 47 ARG C C 13 173.931 0 . 1 . . . . . . . . 5779 1 536 . 1 1 47 47 ARG CA C 13 55.418 0.281 . 1 . . . . . . . . 5779 1 537 . 1 1 47 47 ARG CB C 13 31.356 0.156 . 1 . . . . . . . . 5779 1 538 . 1 1 47 47 ARG CD C 13 43.717 0.086 . 1 . . . . . . . . 5779 1 539 . 1 1 47 47 ARG CG C 13 27.258 0.183 . 1 . . . . . . . . 5779 1 540 . 1 1 47 47 ARG HA H 1 4.744 0.008 . 1 . . . . . . . . 5779 1 541 . 1 1 47 47 ARG HB2 H 1 2.024 0.004 . 2 . . . . . . . . 5779 1 542 . 1 1 47 47 ARG HB3 H 1 1.917 0.007 . 2 . . . . . . . . 5779 1 543 . 1 1 47 47 ARG HD2 H 1 3.278 0.016 . 1 . . . . . . . . 5779 1 544 . 1 1 47 47 ARG HD3 H 1 3.278 0.016 . 1 . . . . . . . . 5779 1 545 . 1 1 47 47 ARG HE H 1 7.22 0.002 . 1 . . . . . . . . 5779 1 546 . 1 1 47 47 ARG HG2 H 1 1.649 0.014 . 1 . . . . . . . . 5779 1 547 . 1 1 47 47 ARG HG3 H 1 1.649 0.014 . 1 . . . . . . . . 5779 1 548 . 1 1 47 47 ARG H H 1 8.316 0.017 . 1 . . . . . . . . 5779 1 549 . 1 1 47 47 ARG N N 15 114.485 0.061 . 1 . . . . . . . . 5779 1 550 . 1 1 48 48 GLY C C 13 173.189 0 . 1 . . . . . . . . 5779 1 551 . 1 1 48 48 GLY CA C 13 45.356 0.22 . 1 . . . . . . . . 5779 1 552 . 1 1 48 48 GLY HA2 H 1 2.626 0.017 . 2 . . . . . . . . 5779 1 553 . 1 1 48 48 GLY HA3 H 1 4.185 0.02 . 2 . . . . . . . . 5779 1 554 . 1 1 48 48 GLY H H 1 7.896 0.019 . 1 . . . . . . . . 5779 1 555 . 1 1 48 48 GLY N N 15 109.926 0.074 . 1 . . . . . . . . 5779 1 556 . 1 1 49 49 GLY CA C 13 45.295 0.249 . 1 . . . . . . . . 5779 1 557 . 1 1 49 49 GLY HA2 H 1 4.311 0.011 . 2 . . . . . . . . 5779 1 558 . 1 1 49 49 GLY HA3 H 1 3.573 0.011 . 2 . . . . . . . . 5779 1 559 . 1 1 49 49 GLY H H 1 8.75 0.013 . 1 . . . . . . . . 5779 1 560 . 1 1 49 49 GLY N N 15 109.043 0.08 . 1 . . . . . . . . 5779 1 561 . 1 1 50 50 VAL C C 13 174.65 0 . 1 . . . . . . . . 5779 1 562 . 1 1 50 50 VAL CA C 13 61.733 0.248 . 1 . . . . . . . . 5779 1 563 . 1 1 50 50 VAL CB C 13 33.582 0.197 . 1 . . . . . . . . 5779 1 564 . 1 1 50 50 VAL CG1 C 13 21.626 0.125 . 1 . . . . . . . . 5779 1 565 . 1 1 50 50 VAL HA H 1 5.151 0.01 . 1 . . . . . . . . 5779 1 566 . 1 1 50 50 VAL HB H 1 2.003 0.011 . 1 . . . . . . . . 5779 1 567 . 1 1 50 50 VAL HG11 H 1 0.954 0.014 . 2 . . . . . . . . 5779 1 568 . 1 1 50 50 VAL HG12 H 1 0.954 0.014 . 2 . . . . . . . . 5779 1 569 . 1 1 50 50 VAL HG13 H 1 0.954 0.014 . 2 . . . . . . . . 5779 1 570 . 1 1 50 50 VAL H H 1 7.896 0.023 . 1 . . . . . . . . 5779 1 571 . 1 1 50 50 VAL N N 15 120.962 0.149 . 1 . . . . . . . . 5779 1 572 . 1 1 51 51 GLU C C 13 173.53 0 . 1 . . . . . . . . 5779 1 573 . 1 1 51 51 GLU CA C 13 54.986 0.124 . 1 . . . . . . . . 5779 1 574 . 1 1 51 51 GLU CB C 13 33.897 0.041 . 1 . . . . . . . . 5779 1 575 . 1 1 51 51 GLU CG C 13 35.245 0.061 . 1 . . . . . . . . 5779 1 576 . 1 1 51 51 GLU HA H 1 4.837 0.025 . 1 . . . . . . . . 5779 1 577 . 1 1 51 51 GLU HB2 H 1 1.883 0.009 . 2 . . . . . . . . 5779 1 578 . 1 1 51 51 GLU HB3 H 1 1.666 0.011 . 2 . . . . . . . . 5779 1 579 . 1 1 51 51 GLU HG2 H 1 2.101 0.03 . 2 . . . . . . . . 5779 1 580 . 1 1 51 51 GLU HG3 H 1 2.033 0.018 . 2 . . . . . . . . 5779 1 581 . 1 1 51 51 GLU H H 1 9.274 0.012 . 1 . . . . . . . . 5779 1 582 . 1 1 51 51 GLU N N 15 125.271 0.178 . 1 . . . . . . . . 5779 1 583 . 1 1 52 52 PHE C C 13 174.015 0 . 1 . . . . . . . . 5779 1 584 . 1 1 52 52 PHE CA C 13 57.758 0.193 . 1 . . . . . . . . 5779 1 585 . 1 1 52 52 PHE CB C 13 40.691 0.176 . 1 . . . . . . . . 5779 1 586 . 1 1 52 52 PHE HA H 1 4.901 0.009 . 1 . . . . . . . . 5779 1 587 . 1 1 52 52 PHE HB2 H 1 3.156 0.008 . 2 . . . . . . . . 5779 1 588 . 1 1 52 52 PHE HB3 H 1 2.852 0.011 . 2 . . . . . . . . 5779 1 589 . 1 1 52 52 PHE HD1 H 1 7.077 0.006 . 1 . . . . . . . . 5779 1 590 . 1 1 52 52 PHE HD2 H 1 7.077 0.006 . 1 . . . . . . . . 5779 1 591 . 1 1 52 52 PHE HE1 H 1 7.224 0.003 . 1 . . . . . . . . 5779 1 592 . 1 1 52 52 PHE HE2 H 1 7.224 0.003 . 1 . . . . . . . . 5779 1 593 . 1 1 52 52 PHE H H 1 8.763 0.008 . 1 . . . . . . . . 5779 1 594 . 1 1 52 52 PHE HZ H 1 7.405 0.009 . 1 . . . . . . . . 5779 1 595 . 1 1 52 52 PHE N N 15 127.409 0.098 . 1 . . . . . . . . 5779 1 596 . 1 1 53 53 VAL C C 13 173.439 0 . 1 . . . . . . . . 5779 1 597 . 1 1 53 53 VAL CA C 13 59.007 0.235 . 1 . . . . . . . . 5779 1 598 . 1 1 53 53 VAL CB C 13 35.082 0.116 . 1 . . . . . . . . 5779 1 599 . 1 1 53 53 VAL CG1 C 13 20.736 0.135 . 1 . . . . . . . . 5779 1 600 . 1 1 53 53 VAL CG2 C 13 18.03 0.103 . 1 . . . . . . . . 5779 1 601 . 1 1 53 53 VAL HA H 1 4.324 0.005 . 1 . . . . . . . . 5779 1 602 . 1 1 53 53 VAL HB H 1 1.556 0.007 . 1 . . . . . . . . 5779 1 603 . 1 1 53 53 VAL HG11 H 1 -0.075 0.009 . 2 . . . . . . . . 5779 1 604 . 1 1 53 53 VAL HG12 H 1 -0.075 0.009 . 2 . . . . . . . . 5779 1 605 . 1 1 53 53 VAL HG13 H 1 -0.075 0.009 . 2 . . . . . . . . 5779 1 606 . 1 1 53 53 VAL HG21 H 1 -0.108 0.01 . 2 . . . . . . . . 5779 1 607 . 1 1 53 53 VAL HG22 H 1 -0.108 0.01 . 2 . . . . . . . . 5779 1 608 . 1 1 53 53 VAL HG23 H 1 -0.108 0.01 . 2 . . . . . . . . 5779 1 609 . 1 1 53 53 VAL H H 1 7.956 0.018 . 1 . . . . . . . . 5779 1 610 . 1 1 53 53 VAL N N 15 124.572 0.102 . 1 . . . . . . . . 5779 1 611 . 1 1 54 54 GLU C C 13 175.749 0 . 1 . . . . . . . . 5779 1 612 . 1 1 54 54 GLU CA C 13 56.998 0.152 . 1 . . . . . . . . 5779 1 613 . 1 1 54 54 GLU CB C 13 29.818 0.105 . 1 . . . . . . . . 5779 1 614 . 1 1 54 54 GLU CG C 13 36.299 0 . 1 . . . . . . . . 5779 1 615 . 1 1 54 54 GLU HA H 1 4.048 0.005 . 1 . . . . . . . . 5779 1 616 . 1 1 54 54 GLU HB2 H 1 1.924 0.006 . 2 . . . . . . . . 5779 1 617 . 1 1 54 54 GLU HB3 H 1 1.822 0.008 . 2 . . . . . . . . 5779 1 618 . 1 1 54 54 GLU HG2 H 1 2.289 0.007 . 1 . . . . . . . . 5779 1 619 . 1 1 54 54 GLU HG3 H 1 2.289 0.007 . 1 . . . . . . . . 5779 1 620 . 1 1 54 54 GLU H H 1 7.887 0.005 . 1 . . . . . . . . 5779 1 621 . 1 1 54 54 GLU N N 15 120.15 0.087 . 1 . . . . . . . . 5779 1 622 . 1 1 55 55 THR C C 13 174.548 0 . 1 . . . . . . . . 5779 1 623 . 1 1 55 55 THR CA C 13 63.067 0.293 . 1 . . . . . . . . 5779 1 624 . 1 1 55 55 THR CB C 13 69.018 0.306 . 1 . . . . . . . . 5779 1 625 . 1 1 55 55 THR CG2 C 13 22.875 0.104 . 1 . . . . . . . . 5779 1 626 . 1 1 55 55 THR HA H 1 4.575 0.012 . 1 . . . . . . . . 5779 1 627 . 1 1 55 55 THR HB H 1 4.186 0.009 . 1 . . . . . . . . 5779 1 628 . 1 1 55 55 THR HG21 H 1 1.548 0.01 . 1 . . . . . . . . 5779 1 629 . 1 1 55 55 THR HG22 H 1 1.548 0.01 . 1 . . . . . . . . 5779 1 630 . 1 1 55 55 THR HG23 H 1 1.548 0.01 . 1 . . . . . . . . 5779 1 631 . 1 1 55 55 THR H H 1 8.366 0.02 . 1 . . . . . . . . 5779 1 632 . 1 1 55 55 THR N N 15 122.406 0.086 . 1 . . . . . . . . 5779 1 633 . 1 1 56 56 ALA C C 13 177.179 0 . 1 . . . . . . . . 5779 1 634 . 1 1 56 56 ALA CA C 13 52.943 0.216 . 1 . . . . . . . . 5779 1 635 . 1 1 56 56 ALA CB C 13 20.786 0.141 . 1 . . . . . . . . 5779 1 636 . 1 1 56 56 ALA HA H 1 4.352 0.004 . 1 . . . . . . . . 5779 1 637 . 1 1 56 56 ALA HB1 H 1 1.681 0.007 . 1 . . . . . . . . 5779 1 638 . 1 1 56 56 ALA HB2 H 1 1.681 0.007 . 1 . . . . . . . . 5779 1 639 . 1 1 56 56 ALA HB3 H 1 1.681 0.007 . 1 . . . . . . . . 5779 1 640 . 1 1 56 56 ALA H H 1 9.581 0.012 . 1 . . . . . . . . 5779 1 641 . 1 1 56 56 ALA N N 15 133.582 2.943 . 1 . . . . . . . . 5779 1 642 . 1 1 57 57 ASP C C 13 177.329 0 . 1 . . . . . . . . 5779 1 643 . 1 1 57 57 ASP CA C 13 54.529 0.253 . 1 . . . . . . . . 5779 1 644 . 1 1 57 57 ASP CB C 13 42.034 0.133 . 1 . . . . . . . . 5779 1 645 . 1 1 57 57 ASP HA H 1 4.765 0.012 . 1 . . . . . . . . 5779 1 646 . 1 1 57 57 ASP HB2 H 1 2.93 0.004 . 2 . . . . . . . . 5779 1 647 . 1 1 57 57 ASP HB3 H 1 2.739 0.006 . 2 . . . . . . . . 5779 1 648 . 1 1 57 57 ASP H H 1 8.174 0.013 . 1 . . . . . . . . 5779 1 649 . 1 1 57 57 ASP N N 15 115.954 0.097 . 1 . . . . . . . . 5779 1 650 . 1 1 58 58 ASP C C 13 177.275 0 . 1 . . . . . . . . 5779 1 651 . 1 1 58 58 ASP CA C 13 53.41 0.373 . 1 . . . . . . . . 5779 1 652 . 1 1 58 58 ASP CB C 13 40.206 0.382 . 1 . . . . . . . . 5779 1 653 . 1 1 58 58 ASP HA H 1 4.892 0.004 . 1 . . . . . . . . 5779 1 654 . 1 1 58 58 ASP HB2 H 1 2.905 0.003 . 2 . . . . . . . . 5779 1 655 . 1 1 58 58 ASP HB3 H 1 2.445 0.006 . 2 . . . . . . . . 5779 1 656 . 1 1 58 58 ASP H H 1 8.028 0.012 . 1 . . . . . . . . 5779 1 657 . 1 1 58 58 ASP N N 15 118.522 0.043 . 1 . . . . . . . . 5779 1 658 . 1 1 59 59 TRP C C 13 177.986 0 . 1 . . . . . . . . 5779 1 659 . 1 1 59 59 TRP CA C 13 61.741 0.266 . 1 . . . . . . . . 5779 1 660 . 1 1 59 59 TRP CB C 13 28.823 0.18 . 1 . . . . . . . . 5779 1 661 . 1 1 59 59 TRP HA H 1 4.056 0.015 . 1 . . . . . . . . 5779 1 662 . 1 1 59 59 TRP HB2 H 1 3.145 0.01 . 2 . . . . . . . . 5779 1 663 . 1 1 59 59 TRP HB3 H 1 2.925 0.008 . 2 . . . . . . . . 5779 1 664 . 1 1 59 59 TRP HD1 H 1 7.295 0.017 . 1 . . . . . . . . 5779 1 665 . 1 1 59 59 TRP HE1 H 1 10.91 0.01 . 1 . . . . . . . . 5779 1 666 . 1 1 59 59 TRP HE3 H 1 7.338 0.006 . 1 . . . . . . . . 5779 1 667 . 1 1 59 59 TRP HH2 H 1 6.799 0.008 . 1 . . . . . . . . 5779 1 668 . 1 1 59 59 TRP H H 1 8.389 0.026 . 1 . . . . . . . . 5779 1 669 . 1 1 59 59 TRP HZ2 H 1 7.202 0.007 . 1 . . . . . . . . 5779 1 670 . 1 1 59 59 TRP HZ3 H 1 6.715 0.009 . 1 . . . . . . . . 5779 1 671 . 1 1 59 59 TRP N N 15 120.143 0.071 . 1 . . . . . . . . 5779 1 672 . 1 1 59 59 TRP NE1 N 15 133.513 0.029 . 1 . . . . . . . . 5779 1 673 . 1 1 60 60 GLU C C 13 178.61 0 . 1 . . . . . . . . 5779 1 674 . 1 1 60 60 GLU CA C 13 59.859 0.241 . 1 . . . . . . . . 5779 1 675 . 1 1 60 60 GLU CB C 13 29.627 0.076 . 1 . . . . . . . . 5779 1 676 . 1 1 60 60 GLU CG C 13 35.725 0.108 . 1 . . . . . . . . 5779 1 677 . 1 1 60 60 GLU HA H 1 4.025 0.007 . 1 . . . . . . . . 5779 1 678 . 1 1 60 60 GLU HB2 H 1 1.923 0.005 . 1 . . . . . . . . 5779 1 679 . 1 1 60 60 GLU HB3 H 1 1.923 0.005 . 1 . . . . . . . . 5779 1 680 . 1 1 60 60 GLU HG2 H 1 2.045 0.017 . 2 . . . . . . . . 5779 1 681 . 1 1 60 60 GLU HG3 H 1 1.925 0.01 . 2 . . . . . . . . 5779 1 682 . 1 1 60 60 GLU H H 1 8.952 0.008 . 1 . . . . . . . . 5779 1 683 . 1 1 60 60 GLU N N 15 121.488 0.047 . 1 . . . . . . . . 5779 1 684 . 1 1 61 61 GLU C C 13 177.015 0 . 1 . . . . . . . . 5779 1 685 . 1 1 61 61 GLU CA C 13 58.75 0.221 . 1 . . . . . . . . 5779 1 686 . 1 1 61 61 GLU CB C 13 29.739 0.186 . 1 . . . . . . . . 5779 1 687 . 1 1 61 61 GLU CG C 13 36.24 0 . 1 . . . . . . . . 5779 1 688 . 1 1 61 61 GLU HA H 1 3.973 0.012 . 1 . . . . . . . . 5779 1 689 . 1 1 61 61 GLU HB2 H 1 2.019 0.011 . 1 . . . . . . . . 5779 1 690 . 1 1 61 61 GLU HB3 H 1 2.019 0.011 . 1 . . . . . . . . 5779 1 691 . 1 1 61 61 GLU HG2 H 1 2.269 0 . 1 . . . . . . . . 5779 1 692 . 1 1 61 61 GLU HG3 H 1 2.269 0 . 1 . . . . . . . . 5779 1 693 . 1 1 61 61 GLU H H 1 7.86 0.006 . 1 . . . . . . . . 5779 1 694 . 1 1 61 61 GLU N N 15 118.072 0.053 . 1 . . . . . . . . 5779 1 695 . 1 1 62 62 GLU C C 13 177.698 0 . 1 . . . . . . . . 5779 1 696 . 1 1 62 62 GLU CA C 13 58.14 0.23 . 1 . . . . . . . . 5779 1 697 . 1 1 62 62 GLU CB C 13 31.262 0.069 . 1 . . . . . . . . 5779 1 698 . 1 1 62 62 GLU CG C 13 35.248 0.214 . 1 . . . . . . . . 5779 1 699 . 1 1 62 62 GLU HA H 1 4.34 0.005 . 1 . . . . . . . . 5779 1 700 . 1 1 62 62 GLU HB2 H 1 1.888 0.002 . 1 . . . . . . . . 5779 1 701 . 1 1 62 62 GLU HB3 H 1 1.888 0.002 . 1 . . . . . . . . 5779 1 702 . 1 1 62 62 GLU HG2 H 1 2.091 0.012 . 2 . . . . . . . . 5779 1 703 . 1 1 62 62 GLU HG3 H 1 2.015 0.023 . 2 . . . . . . . . 5779 1 704 . 1 1 62 62 GLU H H 1 7.567 0.02 . 1 . . . . . . . . 5779 1 705 . 1 1 62 62 GLU N N 15 116.634 0.15 . 1 . . . . . . . . 5779 1 706 . 1 1 63 63 ILE C C 13 177.029 0 . 1 . . . . . . . . 5779 1 707 . 1 1 63 63 ILE CA C 13 61.608 0.175 . 1 . . . . . . . . 5779 1 708 . 1 1 63 63 ILE CB C 13 39.929 0.118 . 1 . . . . . . . . 5779 1 709 . 1 1 63 63 ILE CD1 C 13 13.092 0.184 . 1 . . . . . . . . 5779 1 710 . 1 1 63 63 ILE CG1 C 13 26.675 0.123 . 1 . . . . . . . . 5779 1 711 . 1 1 63 63 ILE CG2 C 13 17.99 0.094 . 1 . . . . . . . . 5779 1 712 . 1 1 63 63 ILE HA H 1 4.596 0.006 . 1 . . . . . . . . 5779 1 713 . 1 1 63 63 ILE HB H 1 2.06 0.013 . 1 . . . . . . . . 5779 1 714 . 1 1 63 63 ILE HD11 H 1 0.268 0.01 . 1 . . . . . . . . 5779 1 715 . 1 1 63 63 ILE HD12 H 1 0.268 0.01 . 1 . . . . . . . . 5779 1 716 . 1 1 63 63 ILE HD13 H 1 0.268 0.01 . 1 . . . . . . . . 5779 1 717 . 1 1 63 63 ILE HG12 H 1 1.106 0.01 . 2 . . . . . . . . 5779 1 718 . 1 1 63 63 ILE HG13 H 1 1.443 0.003 . 2 . . . . . . . . 5779 1 719 . 1 1 63 63 ILE HG21 H 1 0.9 0.003 . 1 . . . . . . . . 5779 1 720 . 1 1 63 63 ILE HG22 H 1 0.9 0.003 . 1 . . . . . . . . 5779 1 721 . 1 1 63 63 ILE HG23 H 1 0.9 0.003 . 1 . . . . . . . . 5779 1 722 . 1 1 63 63 ILE H H 1 8.236 0.011 . 1 . . . . . . . . 5779 1 723 . 1 1 63 63 ILE N N 15 110.206 0.181 . 1 . . . . . . . . 5779 1 724 . 1 1 64 64 GLY C C 13 173.001 0 . 1 . . . . . . . . 5779 1 725 . 1 1 64 64 GLY CA C 13 46.601 0.22 . 1 . . . . . . . . 5779 1 726 . 1 1 64 64 GLY HA2 H 1 4.074 0.01 . 2 . . . . . . . . 5779 1 727 . 1 1 64 64 GLY HA3 H 1 3.878 0.012 . 2 . . . . . . . . 5779 1 728 . 1 1 64 64 GLY H H 1 8.2 0.011 . 1 . . . . . . . . 5779 1 729 . 1 1 64 64 GLY N N 15 110.553 0.092 . 1 . . . . . . . . 5779 1 730 . 1 1 65 65 VAL C C 13 172.685 0 . 1 . . . . . . . . 5779 1 731 . 1 1 65 65 VAL CA C 13 59.824 0.237 . 1 . . . . . . . . 5779 1 732 . 1 1 65 65 VAL CB C 13 35.232 0.109 . 1 . . . . . . . . 5779 1 733 . 1 1 65 65 VAL CG1 C 13 19.575 0.087 . 1 . . . . . . . . 5779 1 734 . 1 1 65 65 VAL CG2 C 13 21.4 0.183 . 1 . . . . . . . . 5779 1 735 . 1 1 65 65 VAL HA H 1 4.275 0.007 . 1 . . . . . . . . 5779 1 736 . 1 1 65 65 VAL HB H 1 1.678 0.006 . 1 . . . . . . . . 5779 1 737 . 1 1 65 65 VAL HG11 H 1 0.616 0.005 . 2 . . . . . . . . 5779 1 738 . 1 1 65 65 VAL HG12 H 1 0.616 0.005 . 2 . . . . . . . . 5779 1 739 . 1 1 65 65 VAL HG13 H 1 0.616 0.005 . 2 . . . . . . . . 5779 1 740 . 1 1 65 65 VAL HG21 H 1 0.713 0.023 . 2 . . . . . . . . 5779 1 741 . 1 1 65 65 VAL HG22 H 1 0.713 0.023 . 2 . . . . . . . . 5779 1 742 . 1 1 65 65 VAL HG23 H 1 0.713 0.023 . 2 . . . . . . . . 5779 1 743 . 1 1 65 65 VAL H H 1 6.826 0.013 . 1 . . . . . . . . 5779 1 744 . 1 1 65 65 VAL N N 15 116.011 0.075 . 1 . . . . . . . . 5779 1 745 . 1 1 66 66 LEU C C 13 175.771 0 . 1 . . . . . . . . 5779 1 746 . 1 1 66 66 LEU CA C 13 55.79 0.206 . 1 . . . . . . . . 5779 1 747 . 1 1 66 66 LEU CB C 13 41.655 0.063 . 1 . . . . . . . . 5779 1 748 . 1 1 66 66 LEU CD1 C 13 24.512 0.053 . 1 . . . . . . . . 5779 1 749 . 1 1 66 66 LEU CG C 13 27.131 0 . 1 . . . . . . . . 5779 1 750 . 1 1 66 66 LEU HA H 1 4.112 0.006 . 1 . . . . . . . . 5779 1 751 . 1 1 66 66 LEU HB2 H 1 1.584 0.014 . 1 . . . . . . . . 5779 1 752 . 1 1 66 66 LEU HB3 H 1 1.509 0.006 . 1 . . . . . . . . 5779 1 753 . 1 1 66 66 LEU HD11 H 1 0.862 0.013 . 1 . . . . . . . . 5779 1 754 . 1 1 66 66 LEU HD12 H 1 0.862 0.013 . 1 . . . . . . . . 5779 1 755 . 1 1 66 66 LEU HD13 H 1 0.862 0.013 . 1 . . . . . . . . 5779 1 756 . 1 1 66 66 LEU H H 1 8.02 0.009 . 1 . . . . . . . . 5779 1 757 . 1 1 66 66 LEU N N 15 124.123 0.055 . 1 . . . . . . . . 5779 1 758 . 1 1 67 67 ILE C C 13 174.698 0 . 1 . . . . . . . . 5779 1 759 . 1 1 67 67 ILE CA C 13 57.767 0.275 . 1 . . . . . . . . 5779 1 760 . 1 1 67 67 ILE CB C 13 39.664 0.105 . 1 . . . . . . . . 5779 1 761 . 1 1 67 67 ILE CD1 C 13 10.797 0.199 . 1 . . . . . . . . 5779 1 762 . 1 1 67 67 ILE CG1 C 13 25.046 0.134 . 1 . . . . . . . . 5779 1 763 . 1 1 67 67 ILE CG2 C 13 17.59 0.181 . 1 . . . . . . . . 5779 1 764 . 1 1 67 67 ILE HA H 1 4.24 0.005 . 1 . . . . . . . . 5779 1 765 . 1 1 67 67 ILE HB H 1 1.832 0.004 . 1 . . . . . . . . 5779 1 766 . 1 1 67 67 ILE HD11 H 1 -0.077 0.008 . 1 . . . . . . . . 5779 1 767 . 1 1 67 67 ILE HD12 H 1 -0.077 0.008 . 1 . . . . . . . . 5779 1 768 . 1 1 67 67 ILE HD13 H 1 -0.077 0.008 . 1 . . . . . . . . 5779 1 769 . 1 1 67 67 ILE HG12 H 1 1.071 0.008 . 2 . . . . . . . . 5779 1 770 . 1 1 67 67 ILE HG13 H 1 0.723 0.01 . 2 . . . . . . . . 5779 1 771 . 1 1 67 67 ILE HG21 H 1 0.309 0.008 . 1 . . . . . . . . 5779 1 772 . 1 1 67 67 ILE HG22 H 1 0.309 0.008 . 1 . . . . . . . . 5779 1 773 . 1 1 67 67 ILE HG23 H 1 0.309 0.008 . 1 . . . . . . . . 5779 1 774 . 1 1 67 67 ILE H H 1 7.932 0.017 . 1 . . . . . . . . 5779 1 775 . 1 1 67 67 ILE N N 15 125.621 0.09 . 1 . . . . . . . . 5779 1 776 . 1 1 68 68 ASP CA C 13 50.6 0.323 . 1 . . . . . . . . 5779 1 777 . 1 1 68 68 ASP CB C 13 41.941 0 . 1 . . . . . . . . 5779 1 778 . 1 1 68 68 ASP HA H 1 5.08 0.004 . 1 . . . . . . . . 5779 1 779 . 1 1 68 68 ASP HB2 H 1 3.006 0.009 . 2 . . . . . . . . 5779 1 780 . 1 1 68 68 ASP HB3 H 1 2.645 0.008 . 2 . . . . . . . . 5779 1 781 . 1 1 68 68 ASP H H 1 8.784 0.015 . 1 . . . . . . . . 5779 1 782 . 1 1 68 68 ASP N N 15 129.042 0.083 . 1 . . . . . . . . 5779 1 783 . 1 1 69 69 PRO C C 13 177.505 0 . 1 . . . . . . . . 5779 1 784 . 1 1 69 69 PRO CA C 13 64.965 0.185 . 1 . . . . . . . . 5779 1 785 . 1 1 69 69 PRO CB C 13 32.725 0.151 . 1 . . . . . . . . 5779 1 786 . 1 1 69 69 PRO CD C 13 51.714 0.076 . 1 . . . . . . . . 5779 1 787 . 1 1 69 69 PRO CG C 13 27.465 0.068 . 1 . . . . . . . . 5779 1 788 . 1 1 69 69 PRO HA H 1 4.271 0.009 . 1 . . . . . . . . 5779 1 789 . 1 1 69 69 PRO HB2 H 1 2.096 0.008 . 2 . . . . . . . . 5779 1 790 . 1 1 69 69 PRO HB3 H 1 2.323 0.016 . 2 . . . . . . . . 5779 1 791 . 1 1 69 69 PRO HD2 H 1 4.253 0.016 . 2 . . . . . . . . 5779 1 792 . 1 1 69 69 PRO HD3 H 1 4.125 0.005 . 2 . . . . . . . . 5779 1 793 . 1 1 69 69 PRO HG2 H 1 2.212 0.009 . 2 . . . . . . . . 5779 1 794 . 1 1 69 69 PRO HG3 H 1 2.08 0.004 . 2 . . . . . . . . 5779 1 795 . 1 1 70 70 GLU C C 13 177.431 0 . 1 . . . . . . . . 5779 1 796 . 1 1 70 70 GLU CA C 13 57.676 0.314 . 1 . . . . . . . . 5779 1 797 . 1 1 70 70 GLU CB C 13 30.2 0.09 . 1 . . . . . . . . 5779 1 798 . 1 1 70 70 GLU CG C 13 36.561 0.113 . 1 . . . . . . . . 5779 1 799 . 1 1 70 70 GLU HA H 1 4.253 0.013 . 1 . . . . . . . . 5779 1 800 . 1 1 70 70 GLU HB2 H 1 2.158 0.014 . 2 . . . . . . . . 5779 1 801 . 1 1 70 70 GLU HB3 H 1 2.051 0.014 . 2 . . . . . . . . 5779 1 802 . 1 1 70 70 GLU HG2 H 1 2.461 0.012 . 1 . . . . . . . . 5779 1 803 . 1 1 70 70 GLU HG3 H 1 2.461 0.012 . 1 . . . . . . . . 5779 1 804 . 1 1 70 70 GLU H H 1 8.354 0.02 . 1 . . . . . . . . 5779 1 805 . 1 1 70 70 GLU N N 15 114.32 0.128 . 1 . . . . . . . . 5779 1 806 . 1 1 71 71 GLU C C 13 175.831 0 . 1 . . . . . . . . 5779 1 807 . 1 1 71 71 GLU CA C 13 57.227 0.339 . 1 . . . . . . . . 5779 1 808 . 1 1 71 71 GLU CB C 13 31.455 0.151 . 1 . . . . . . . . 5779 1 809 . 1 1 71 71 GLU CG C 13 37.338 0.059 . 1 . . . . . . . . 5779 1 810 . 1 1 71 71 GLU HA H 1 4.357 0.026 . 1 . . . . . . . . 5779 1 811 . 1 1 71 71 GLU HB2 H 1 2.002 0.008 . 2 . . . . . . . . 5779 1 812 . 1 1 71 71 GLU HB3 H 1 2.225 0.005 . 2 . . . . . . . . 5779 1 813 . 1 1 71 71 GLU HG2 H 1 2.353 0.013 . 2 . . . . . . . . 5779 1 814 . 1 1 71 71 GLU HG3 H 1 2.101 0.008 . 2 . . . . . . . . 5779 1 815 . 1 1 71 71 GLU H H 1 8.297 0.013 . 1 . . . . . . . . 5779 1 816 . 1 1 71 71 GLU N N 15 114.615 0.09 . 1 . . . . . . . . 5779 1 817 . 1 1 72 72 TYR C C 13 172.892 0 . 1 . . . . . . . . 5779 1 818 . 1 1 72 72 TYR CA C 13 57.26 0.372 . 1 . . . . . . . . 5779 1 819 . 1 1 72 72 TYR CB C 13 44.088 0.122 . 1 . . . . . . . . 5779 1 820 . 1 1 72 72 TYR HA H 1 4.518 0.012 . 1 . . . . . . . . 5779 1 821 . 1 1 72 72 TYR HB2 H 1 2.592 0.005 . 2 . . . . . . . . 5779 1 822 . 1 1 72 72 TYR HB3 H 1 2.233 0.008 . 2 . . . . . . . . 5779 1 823 . 1 1 72 72 TYR HD1 H 1 6.845 0.013 . 1 . . . . . . . . 5779 1 824 . 1 1 72 72 TYR HD2 H 1 6.845 0.013 . 1 . . . . . . . . 5779 1 825 . 1 1 72 72 TYR HE1 H 1 6.782 0.012 . 1 . . . . . . . . 5779 1 826 . 1 1 72 72 TYR HE2 H 1 6.782 0.012 . 1 . . . . . . . . 5779 1 827 . 1 1 72 72 TYR H H 1 7.44 0.018 . 1 . . . . . . . . 5779 1 828 . 1 1 72 72 TYR N N 15 118.151 0.062 . 1 . . . . . . . . 5779 1 829 . 1 1 73 73 ALA C C 13 174.457 0 . 1 . . . . . . . . 5779 1 830 . 1 1 73 73 ALA CA C 13 50.025 0.215 . 1 . . . . . . . . 5779 1 831 . 1 1 73 73 ALA CB C 13 21.984 0.233 . 1 . . . . . . . . 5779 1 832 . 1 1 73 73 ALA HA H 1 4.749 0.01 . 1 . . . . . . . . 5779 1 833 . 1 1 73 73 ALA HB1 H 1 1.296 0.005 . 1 . . . . . . . . 5779 1 834 . 1 1 73 73 ALA HB2 H 1 1.296 0.005 . 1 . . . . . . . . 5779 1 835 . 1 1 73 73 ALA HB3 H 1 1.296 0.005 . 1 . . . . . . . . 5779 1 836 . 1 1 73 73 ALA H H 1 8.862 0.016 . 1 . . . . . . . . 5779 1 837 . 1 1 73 73 ALA N N 15 124.562 0.07 . 1 . . . . . . . . 5779 1 838 . 1 1 74 74 GLU C C 13 173.779 0 . 1 . . . . . . . . 5779 1 839 . 1 1 74 74 GLU CA C 13 55.07 0.197 . 1 . . . . . . . . 5779 1 840 . 1 1 74 74 GLU CB C 13 32.528 0.145 . 1 . . . . . . . . 5779 1 841 . 1 1 74 74 GLU CG C 13 37.596 0.065 . 1 . . . . . . . . 5779 1 842 . 1 1 74 74 GLU HA H 1 5.732 0.006 . 1 . . . . . . . . 5779 1 843 . 1 1 74 74 GLU HB2 H 1 2.08 0.009 . 2 . . . . . . . . 5779 1 844 . 1 1 74 74 GLU HB3 H 1 1.756 0.008 . 2 . . . . . . . . 5779 1 845 . 1 1 74 74 GLU HG2 H 1 2.578 0.006 . 2 . . . . . . . . 5779 1 846 . 1 1 74 74 GLU HG3 H 1 2.197 0.007 . 2 . . . . . . . . 5779 1 847 . 1 1 74 74 GLU H H 1 8.311 0.008 . 1 . . . . . . . . 5779 1 848 . 1 1 74 74 GLU N N 15 125.518 0.087 . 1 . . . . . . . . 5779 1 849 . 1 1 75 75 VAL C C 13 174.829 0 . 1 . . . . . . . . 5779 1 850 . 1 1 75 75 VAL CA C 13 59.801 0.328 . 1 . . . . . . . . 5779 1 851 . 1 1 75 75 VAL CB C 13 37.397 0.124 . 1 . . . . . . . . 5779 1 852 . 1 1 75 75 VAL CG1 C 13 21.546 0.108 . 1 . . . . . . . . 5779 1 853 . 1 1 75 75 VAL CG2 C 13 24.066 0.124 . 1 . . . . . . . . 5779 1 854 . 1 1 75 75 VAL HA H 1 5.163 0.008 . 1 . . . . . . . . 5779 1 855 . 1 1 75 75 VAL HB H 1 1.657 0.014 . 1 . . . . . . . . 5779 1 856 . 1 1 75 75 VAL HG11 H 1 0.821 0.008 . 2 . . . . . . . . 5779 1 857 . 1 1 75 75 VAL HG12 H 1 0.821 0.008 . 2 . . . . . . . . 5779 1 858 . 1 1 75 75 VAL HG13 H 1 0.821 0.008 . 2 . . . . . . . . 5779 1 859 . 1 1 75 75 VAL HG21 H 1 0.85 0.007 . 2 . . . . . . . . 5779 1 860 . 1 1 75 75 VAL HG22 H 1 0.85 0.007 . 2 . . . . . . . . 5779 1 861 . 1 1 75 75 VAL HG23 H 1 0.85 0.007 . 2 . . . . . . . . 5779 1 862 . 1 1 75 75 VAL H H 1 8.811 0.017 . 1 . . . . . . . . 5779 1 863 . 1 1 75 75 VAL N N 15 123.044 0.046 . 1 . . . . . . . . 5779 1 864 . 1 1 76 76 TRP C C 13 174.856 0 . 1 . . . . . . . . 5779 1 865 . 1 1 76 76 TRP CA C 13 54.392 0.207 . 1 . . . . . . . . 5779 1 866 . 1 1 76 76 TRP CB C 13 33.679 0.25 . 1 . . . . . . . . 5779 1 867 . 1 1 76 76 TRP HA H 1 5.997 0.006 . 1 . . . . . . . . 5779 1 868 . 1 1 76 76 TRP HB2 H 1 3.314 0.006 . 1 . . . . . . . . 5779 1 869 . 1 1 76 76 TRP HB3 H 1 3.314 0.006 . 1 . . . . . . . . 5779 1 870 . 1 1 76 76 TRP HD1 H 1 7.104 0.011 . 1 . . . . . . . . 5779 1 871 . 1 1 76 76 TRP HE1 H 1 10.124 0 . 1 . . . . . . . . 5779 1 872 . 1 1 76 76 TRP HE3 H 1 7.654 0.005 . 1 . . . . . . . . 5779 1 873 . 1 1 76 76 TRP HH2 H 1 7.207 0.011 . 1 . . . . . . . . 5779 1 874 . 1 1 76 76 TRP H H 1 9.63 0.014 . 1 . . . . . . . . 5779 1 875 . 1 1 76 76 TRP HZ2 H 1 7.494 0.004 . 1 . . . . . . . . 5779 1 876 . 1 1 76 76 TRP HZ3 H 1 7.122 0.004 . 1 . . . . . . . . 5779 1 877 . 1 1 76 76 TRP N N 15 128.749 0.079 . 1 . . . . . . . . 5779 1 878 . 1 1 76 76 TRP NE1 N 15 129.702 0 . 1 . . . . . . . . 5779 1 879 . 1 1 77 77 VAL C C 13 175.818 0 . 1 . . . . . . . . 5779 1 880 . 1 1 77 77 VAL CA C 13 61.147 0.336 . 1 . . . . . . . . 5779 1 881 . 1 1 77 77 VAL CB C 13 34.712 0.089 . 1 . . . . . . . . 5779 1 882 . 1 1 77 77 VAL CG1 C 13 20.756 0.155 . 1 . . . . . . . . 5779 1 883 . 1 1 77 77 VAL CG2 C 13 21.05 0.094 . 1 . . . . . . . . 5779 1 884 . 1 1 77 77 VAL HA H 1 5.042 0.01 . 1 . . . . . . . . 5779 1 885 . 1 1 77 77 VAL HB H 1 1.845 0.008 . 1 . . . . . . . . 5779 1 886 . 1 1 77 77 VAL HG11 H 1 0.288 0.02 . 2 . . . . . . . . 5779 1 887 . 1 1 77 77 VAL HG12 H 1 0.288 0.02 . 2 . . . . . . . . 5779 1 888 . 1 1 77 77 VAL HG13 H 1 0.288 0.02 . 2 . . . . . . . . 5779 1 889 . 1 1 77 77 VAL HG21 H 1 0.968 0.009 . 2 . . . . . . . . 5779 1 890 . 1 1 77 77 VAL HG22 H 1 0.968 0.009 . 2 . . . . . . . . 5779 1 891 . 1 1 77 77 VAL HG23 H 1 0.968 0.009 . 2 . . . . . . . . 5779 1 892 . 1 1 77 77 VAL H H 1 9.063 0.009 . 1 . . . . . . . . 5779 1 893 . 1 1 77 77 VAL N N 15 121.561 0.052 . 1 . . . . . . . . 5779 1 894 . 1 1 78 78 GLY C C 13 169.705 0 . 1 . . . . . . . . 5779 1 895 . 1 1 78 78 GLY CA C 13 48.005 0.152 . 1 . . . . . . . . 5779 1 896 . 1 1 78 78 GLY HA2 H 1 4.755 0.006 . 2 . . . . . . . . 5779 1 897 . 1 1 78 78 GLY HA3 H 1 4.314 0.014 . 2 . . . . . . . . 5779 1 898 . 1 1 78 78 GLY H H 1 9.104 0.011 . 1 . . . . . . . . 5779 1 899 . 1 1 78 78 GLY N N 15 115.46 0.098 . 1 . . . . . . . . 5779 1 900 . 1 1 79 79 LEU C C 13 175.482 0 . 1 . . . . . . . . 5779 1 901 . 1 1 79 79 LEU CA C 13 53.175 0.323 . 1 . . . . . . . . 5779 1 902 . 1 1 79 79 LEU CB C 13 43.974 0.112 . 1 . . . . . . . . 5779 1 903 . 1 1 79 79 LEU CD1 C 13 23.519 0.095 . 1 . . . . . . . . 5779 1 904 . 1 1 79 79 LEU CD2 C 13 26.763 0.038 . 1 . . . . . . . . 5779 1 905 . 1 1 79 79 LEU CG C 13 26.756 0.031 . 1 . . . . . . . . 5779 1 906 . 1 1 79 79 LEU HA H 1 5.114 0.01 . 1 . . . . . . . . 5779 1 907 . 1 1 79 79 LEU HB2 H 1 1.846 0.016 . 2 . . . . . . . . 5779 1 908 . 1 1 79 79 LEU HB3 H 1 1.357 0.008 . 2 . . . . . . . . 5779 1 909 . 1 1 79 79 LEU HD11 H 1 0.818 0.007 . 2 . . . . . . . . 5779 1 910 . 1 1 79 79 LEU HD12 H 1 0.818 0.007 . 2 . . . . . . . . 5779 1 911 . 1 1 79 79 LEU HD13 H 1 0.818 0.007 . 2 . . . . . . . . 5779 1 912 . 1 1 79 79 LEU HD21 H 1 1.02 0.008 . 2 . . . . . . . . 5779 1 913 . 1 1 79 79 LEU HD22 H 1 1.02 0.008 . 2 . . . . . . . . 5779 1 914 . 1 1 79 79 LEU HD23 H 1 1.02 0.008 . 2 . . . . . . . . 5779 1 915 . 1 1 79 79 LEU HG H 1 1.711 0.004 . 1 . . . . . . . . 5779 1 916 . 1 1 79 79 LEU H H 1 8.697 0.009 . 1 . . . . . . . . 5779 1 917 . 1 1 79 79 LEU N N 15 118.87 0.11 . 1 . . . . . . . . 5779 1 918 . 1 1 80 80 VAL C C 13 176.429 0 . 1 . . . . . . . . 5779 1 919 . 1 1 80 80 VAL CA C 13 60.669 0.185 . 1 . . . . . . . . 5779 1 920 . 1 1 80 80 VAL CB C 13 34.028 0.098 . 1 . . . . . . . . 5779 1 921 . 1 1 80 80 VAL CG1 C 13 20.873 0.1 . 1 . . . . . . . . 5779 1 922 . 1 1 80 80 VAL CG2 C 13 19.666 0.054 . 1 . . . . . . . . 5779 1 923 . 1 1 80 80 VAL HA H 1 4.791 0.015 . 1 . . . . . . . . 5779 1 924 . 1 1 80 80 VAL HB H 1 1.848 0.003 . 1 . . . . . . . . 5779 1 925 . 1 1 80 80 VAL HG11 H 1 0.785 0.006 . 2 . . . . . . . . 5779 1 926 . 1 1 80 80 VAL HG12 H 1 0.785 0.006 . 2 . . . . . . . . 5779 1 927 . 1 1 80 80 VAL HG13 H 1 0.785 0.006 . 2 . . . . . . . . 5779 1 928 . 1 1 80 80 VAL HG21 H 1 0.797 0.01 . 2 . . . . . . . . 5779 1 929 . 1 1 80 80 VAL HG22 H 1 0.797 0.01 . 2 . . . . . . . . 5779 1 930 . 1 1 80 80 VAL HG23 H 1 0.797 0.01 . 2 . . . . . . . . 5779 1 931 . 1 1 80 80 VAL H H 1 8.801 0.017 . 1 . . . . . . . . 5779 1 932 . 1 1 80 80 VAL N N 15 117.673 0.075 . 1 . . . . . . . . 5779 1 933 . 1 1 81 81 ASN C C 13 177.144 0 . 1 . . . . . . . . 5779 1 934 . 1 1 81 81 ASN CA C 13 51.376 0.287 . 1 . . . . . . . . 5779 1 935 . 1 1 81 81 ASN CB C 13 39.214 0.211 . 1 . . . . . . . . 5779 1 936 . 1 1 81 81 ASN HA H 1 4.853 0.007 . 1 . . . . . . . . 5779 1 937 . 1 1 81 81 ASN HB2 H 1 3.488 0.005 . 2 . . . . . . . . 5779 1 938 . 1 1 81 81 ASN HB3 H 1 3.163 0.007 . 2 . . . . . . . . 5779 1 939 . 1 1 81 81 ASN HD21 H 1 7.594 0.008 . 2 . . . . . . . . 5779 1 940 . 1 1 81 81 ASN HD22 H 1 7.475 0.007 . 2 . . . . . . . . 5779 1 941 . 1 1 81 81 ASN H H 1 8.686 0.012 . 1 . . . . . . . . 5779 1 942 . 1 1 81 81 ASN N N 15 124.431 0.24 . 1 . . . . . . . . 5779 1 943 . 1 1 81 81 ASN ND2 N 15 112.665 0 . 1 . . . . . . . . 5779 1 944 . 1 1 82 82 GLU C C 13 176.518 0 . 1 . . . . . . . . 5779 1 945 . 1 1 82 82 GLU CA C 13 59.231 0.224 . 1 . . . . . . . . 5779 1 946 . 1 1 82 82 GLU CB C 13 29.325 0.122 . 1 . . . . . . . . 5779 1 947 . 1 1 82 82 GLU CG C 13 36.563 0.052 . 1 . . . . . . . . 5779 1 948 . 1 1 82 82 GLU HA H 1 4.155 0.012 . 1 . . . . . . . . 5779 1 949 . 1 1 82 82 GLU HB2 H 1 2.111 0.028 . 2 . . . . . . . . 5779 1 950 . 1 1 82 82 GLU HB3 H 1 2.039 0.003 . 2 . . . . . . . . 5779 1 951 . 1 1 82 82 GLU HG2 H 1 2.356 0.008 . 1 . . . . . . . . 5779 1 952 . 1 1 82 82 GLU HG3 H 1 2.356 0.008 . 1 . . . . . . . . 5779 1 953 . 1 1 82 82 GLU H H 1 8.838 0.012 . 1 . . . . . . . . 5779 1 954 . 1 1 82 82 GLU N N 15 117.236 0.076 . 1 . . . . . . . . 5779 1 955 . 1 1 83 83 GLN C C 13 174.26 0 . 1 . . . . . . . . 5779 1 956 . 1 1 83 83 GLN CA C 13 55.791 0.159 . 1 . . . . . . . . 5779 1 957 . 1 1 83 83 GLN CB C 13 28.104 0.237 . 1 . . . . . . . . 5779 1 958 . 1 1 83 83 GLN CG C 13 34.651 0.033 . 1 . . . . . . . . 5779 1 959 . 1 1 83 83 GLN HA H 1 4.443 0.005 . 1 . . . . . . . . 5779 1 960 . 1 1 83 83 GLN HB2 H 1 2.321 0.016 . 2 . . . . . . . . 5779 1 961 . 1 1 83 83 GLN HB3 H 1 1.932 0.01 . 2 . . . . . . . . 5779 1 962 . 1 1 83 83 GLN HE21 H 1 7.513 0.002 . 2 . . . . . . . . 5779 1 963 . 1 1 83 83 GLN HE22 H 1 6.78 0 . 2 . . . . . . . . 5779 1 964 . 1 1 83 83 GLN HG2 H 1 2.336 0.013 . 2 . . . . . . . . 5779 1 965 . 1 1 83 83 GLN HG3 H 1 2.263 0.005 . 2 . . . . . . . . 5779 1 966 . 1 1 83 83 GLN H H 1 7.881 0.016 . 1 . . . . . . . . 5779 1 967 . 1 1 83 83 GLN N N 15 118.387 0.079 . 1 . . . . . . . . 5779 1 968 . 1 1 83 83 GLN NE2 N 15 112.211 0.013 . 1 . . . . . . . . 5779 1 969 . 1 1 84 84 ASP C C 13 177.964 0 . 1 . . . . . . . . 5779 1 970 . 1 1 84 84 ASP CA C 13 56.387 0.18 . 1 . . . . . . . . 5779 1 971 . 1 1 84 84 ASP CB C 13 39.567 0.045 . 1 . . . . . . . . 5779 1 972 . 1 1 84 84 ASP HA H 1 4.149 0.008 . 1 . . . . . . . . 5779 1 973 . 1 1 84 84 ASP HB2 H 1 2.99 0.006 . 2 . . . . . . . . 5779 1 974 . 1 1 84 84 ASP HB3 H 1 2.768 0.011 . 2 . . . . . . . . 5779 1 975 . 1 1 84 84 ASP H H 1 8.192 0.015 . 1 . . . . . . . . 5779 1 976 . 1 1 84 84 ASP N N 15 114.833 0.11 . 1 . . . . . . . . 5779 1 977 . 1 1 85 85 GLU C C 13 175.36 0 . 1 . . . . . . . . 5779 1 978 . 1 1 85 85 GLU CA C 13 54.445 0.188 . 1 . . . . . . . . 5779 1 979 . 1 1 85 85 GLU CB C 13 31.443 0.16 . 1 . . . . . . . . 5779 1 980 . 1 1 85 85 GLU CG C 13 35.73 0.1 . 1 . . . . . . . . 5779 1 981 . 1 1 85 85 GLU HA H 1 4.478 0.008 . 1 . . . . . . . . 5779 1 982 . 1 1 85 85 GLU HB2 H 1 1.886 0.012 . 1 . . . . . . . . 5779 1 983 . 1 1 85 85 GLU HB3 H 1 1.886 0.012 . 1 . . . . . . . . 5779 1 984 . 1 1 85 85 GLU HG2 H 1 2.186 0.01 . 2 . . . . . . . . 5779 1 985 . 1 1 85 85 GLU HG3 H 1 2.069 0.002 . 2 . . . . . . . . 5779 1 986 . 1 1 85 85 GLU H H 1 7.645 0.009 . 1 . . . . . . . . 5779 1 987 . 1 1 85 85 GLU N N 15 117.784 0.122 . 1 . . . . . . . . 5779 1 988 . 1 1 86 86 MET C C 13 174.187 0 . 1 . . . . . . . . 5779 1 989 . 1 1 86 86 MET CA C 13 56.277 0.227 . 1 . . . . . . . . 5779 1 990 . 1 1 86 86 MET CB C 13 32.129 0.143 . 1 . . . . . . . . 5779 1 991 . 1 1 86 86 MET CE C 13 17.451 0.016 . 1 . . . . . . . . 5779 1 992 . 1 1 86 86 MET CG C 13 32.693 0 . 1 . . . . . . . . 5779 1 993 . 1 1 86 86 MET HA H 1 4.71 0.015 . 1 . . . . . . . . 5779 1 994 . 1 1 86 86 MET HB2 H 1 1.995 0.008 . 1 . . . . . . . . 5779 1 995 . 1 1 86 86 MET HB3 H 1 1.995 0.008 . 1 . . . . . . . . 5779 1 996 . 1 1 86 86 MET HE1 H 1 1.919 0.006 . 1 . . . . . . . . 5779 1 997 . 1 1 86 86 MET HE2 H 1 1.919 0.006 . 1 . . . . . . . . 5779 1 998 . 1 1 86 86 MET HE3 H 1 1.919 0.006 . 1 . . . . . . . . 5779 1 999 . 1 1 86 86 MET HG2 H 1 2.272 0.024 . 1 . . . . . . . . 5779 1 1000 . 1 1 86 86 MET HG3 H 1 2.272 0.024 . 1 . . . . . . . . 5779 1 1001 . 1 1 86 86 MET H H 1 9.118 0.014 . 1 . . . . . . . . 5779 1 1002 . 1 1 86 86 MET N N 15 125.552 0.075 . 1 . . . . . . . . 5779 1 1003 . 1 1 87 87 ASP C C 13 175.31 0 . 1 . . . . . . . . 5779 1 1004 . 1 1 87 87 ASP CA C 13 54.176 0.209 . 1 . . . . . . . . 5779 1 1005 . 1 1 87 87 ASP CB C 13 42.034 0.097 . 1 . . . . . . . . 5779 1 1006 . 1 1 87 87 ASP HA H 1 4.643 0.002 . 1 . . . . . . . . 5779 1 1007 . 1 1 87 87 ASP HB2 H 1 2.799 0.005 . 2 . . . . . . . . 5779 1 1008 . 1 1 87 87 ASP HB3 H 1 2.44 0.01 . 2 . . . . . . . . 5779 1 1009 . 1 1 87 87 ASP H H 1 8.562 0.016 . 1 . . . . . . . . 5779 1 1010 . 1 1 87 87 ASP N N 15 127.608 0.043 . 1 . . . . . . . . 5779 1 1011 . 1 1 88 88 ASP C C 13 173.863 0 . 1 . . . . . . . . 5779 1 1012 . 1 1 88 88 ASP CA C 13 53.701 0.255 . 1 . . . . . . . . 5779 1 1013 . 1 1 88 88 ASP CB C 13 42.028 0.171 . 1 . . . . . . . . 5779 1 1014 . 1 1 88 88 ASP HA H 1 4.742 0.009 . 1 . . . . . . . . 5779 1 1015 . 1 1 88 88 ASP HB2 H 1 2.289 0.012 . 2 . . . . . . . . 5779 1 1016 . 1 1 88 88 ASP HB3 H 1 2.608 0.014 . 2 . . . . . . . . 5779 1 1017 . 1 1 88 88 ASP H H 1 7.423 0.021 . 1 . . . . . . . . 5779 1 1018 . 1 1 88 88 ASP N N 15 121.308 0.049 . 1 . . . . . . . . 5779 1 1019 . 1 1 89 89 VAL C C 13 175.849 0 . 1 . . . . . . . . 5779 1 1020 . 1 1 89 89 VAL CA C 13 62.955 0.287 . 1 . . . . . . . . 5779 1 1021 . 1 1 89 89 VAL CB C 13 32.695 0.06 . 1 . . . . . . . . 5779 1 1022 . 1 1 89 89 VAL CG1 C 13 22.015 0.097 . 1 . . . . . . . . 5779 1 1023 . 1 1 89 89 VAL CG2 C 13 22.002 0.116 . 1 . . . . . . . . 5779 1 1024 . 1 1 89 89 VAL HA H 1 3.989 0.008 . 1 . . . . . . . . 5779 1 1025 . 1 1 89 89 VAL HB H 1 1.703 0.008 . 1 . . . . . . . . 5779 1 1026 . 1 1 89 89 VAL HG11 H 1 0.638 0.011 . 2 . . . . . . . . 5779 1 1027 . 1 1 89 89 VAL HG12 H 1 0.638 0.011 . 2 . . . . . . . . 5779 1 1028 . 1 1 89 89 VAL HG13 H 1 0.638 0.011 . 2 . . . . . . . . 5779 1 1029 . 1 1 89 89 VAL HG21 H 1 0.453 0.014 . 2 . . . . . . . . 5779 1 1030 . 1 1 89 89 VAL HG22 H 1 0.453 0.014 . 2 . . . . . . . . 5779 1 1031 . 1 1 89 89 VAL HG23 H 1 0.453 0.014 . 2 . . . . . . . . 5779 1 1032 . 1 1 89 89 VAL H H 1 8.18 0.01 . 1 . . . . . . . . 5779 1 1033 . 1 1 89 89 VAL N N 15 124.684 0.124 . 1 . . . . . . . . 5779 1 1034 . 1 1 90 90 PHE C C 13 174.876 0 . 1 . . . . . . . . 5779 1 1035 . 1 1 90 90 PHE CA C 13 59.636 0.219 . 1 . . . . . . . . 5779 1 1036 . 1 1 90 90 PHE CB C 13 40.721 0.246 . 1 . . . . . . . . 5779 1 1037 . 1 1 90 90 PHE HA H 1 4.711 0.011 . 1 . . . . . . . . 5779 1 1038 . 1 1 90 90 PHE HB2 H 1 3.458 0.01 . 2 . . . . . . . . 5779 1 1039 . 1 1 90 90 PHE HB3 H 1 3.035 0.011 . 2 . . . . . . . . 5779 1 1040 . 1 1 90 90 PHE HD1 H 1 7.297 0.014 . 1 . . . . . . . . 5779 1 1041 . 1 1 90 90 PHE HD2 H 1 7.297 0.014 . 1 . . . . . . . . 5779 1 1042 . 1 1 90 90 PHE HE1 H 1 7.607 0.008 . 1 . . . . . . . . 5779 1 1043 . 1 1 90 90 PHE HE2 H 1 7.607 0.008 . 1 . . . . . . . . 5779 1 1044 . 1 1 90 90 PHE H H 1 9.523 0.011 . 1 . . . . . . . . 5779 1 1045 . 1 1 90 90 PHE HZ H 1 7.353 0.009 . 1 . . . . . . . . 5779 1 1046 . 1 1 90 90 PHE N N 15 127.789 0.079 . 1 . . . . . . . . 5779 1 1047 . 1 1 91 91 ALA C C 13 174.06 0 . 1 . . . . . . . . 5779 1 1048 . 1 1 91 91 ALA CA C 13 52.081 0.252 . 1 . . . . . . . . 5779 1 1049 . 1 1 91 91 ALA CB C 13 24.059 0.126 . 1 . . . . . . . . 5779 1 1050 . 1 1 91 91 ALA HA H 1 4.816 0.005 . 1 . . . . . . . . 5779 1 1051 . 1 1 91 91 ALA HB1 H 1 0.902 0.009 . 1 . . . . . . . . 5779 1 1052 . 1 1 91 91 ALA HB2 H 1 0.902 0.009 . 1 . . . . . . . . 5779 1 1053 . 1 1 91 91 ALA HB3 H 1 0.902 0.009 . 1 . . . . . . . . 5779 1 1054 . 1 1 91 91 ALA H H 1 8.025 0.012 . 1 . . . . . . . . 5779 1 1055 . 1 1 91 91 ALA N N 15 117.806 0.052 . 1 . . . . . . . . 5779 1 1056 . 1 1 92 92 LYS C C 13 173.446 0 . 1 . . . . . . . . 5779 1 1057 . 1 1 92 92 LYS CA C 13 55.22 0.228 . 1 . . . . . . . . 5779 1 1058 . 1 1 92 92 LYS CB C 13 36.398 0.082 . 1 . . . . . . . . 5779 1 1059 . 1 1 92 92 LYS CD C 13 30.572 0.079 . 1 . . . . . . . . 5779 1 1060 . 1 1 92 92 LYS CE C 13 41.749 0.267 . 1 . . . . . . . . 5779 1 1061 . 1 1 92 92 LYS CG C 13 24.819 0 . 1 . . . . . . . . 5779 1 1062 . 1 1 92 92 LYS HA H 1 5.132 0.009 . 1 . . . . . . . . 5779 1 1063 . 1 1 92 92 LYS HB2 H 1 1.571 0.009 . 1 . . . . . . . . 5779 1 1064 . 1 1 92 92 LYS HB3 H 1 1.571 0.009 . 1 . . . . . . . . 5779 1 1065 . 1 1 92 92 LYS HD2 H 1 1.278 0.009 . 2 . . . . . . . . 5779 1 1066 . 1 1 92 92 LYS HD3 H 1 1.152 0.031 . 2 . . . . . . . . 5779 1 1067 . 1 1 92 92 LYS HE2 H 1 2.053 0.008 . 2 . . . . . . . . 5779 1 1068 . 1 1 92 92 LYS HE3 H 1 1.028 0.037 . 2 . . . . . . . . 5779 1 1069 . 1 1 92 92 LYS HG2 H 1 1.047 0.01 . 1 . . . . . . . . 5779 1 1070 . 1 1 92 92 LYS HG3 H 1 1.047 0.01 . 1 . . . . . . . . 5779 1 1071 . 1 1 92 92 LYS H H 1 7.973 0.021 . 1 . . . . . . . . 5779 1 1072 . 1 1 92 92 LYS N N 15 118.684 0.341 . 1 . . . . . . . . 5779 1 1073 . 1 1 93 93 PHE C C 13 174.38 0 . 1 . . . . . . . . 5779 1 1074 . 1 1 93 93 PHE CA C 13 57.391 0.28 . 1 . . . . . . . . 5779 1 1075 . 1 1 93 93 PHE CB C 13 43.203 0.232 . 1 . . . . . . . . 5779 1 1076 . 1 1 93 93 PHE HA H 1 5.21 0.013 . 1 . . . . . . . . 5779 1 1077 . 1 1 93 93 PHE HB2 H 1 3.059 0.01 . 2 . . . . . . . . 5779 1 1078 . 1 1 93 93 PHE HB3 H 1 2.75 0.013 . 2 . . . . . . . . 5779 1 1079 . 1 1 93 93 PHE HD1 H 1 7.027 0.011 . 1 . . . . . . . . 5779 1 1080 . 1 1 93 93 PHE HD2 H 1 7.027 0.011 . 1 . . . . . . . . 5779 1 1081 . 1 1 93 93 PHE HE1 H 1 6.865 0.003 . 1 . . . . . . . . 5779 1 1082 . 1 1 93 93 PHE HE2 H 1 6.865 0.003 . 1 . . . . . . . . 5779 1 1083 . 1 1 93 93 PHE H H 1 9.858 0.012 . 1 . . . . . . . . 5779 1 1084 . 1 1 93 93 PHE HZ H 1 7 0.011 . 1 . . . . . . . . 5779 1 1085 . 1 1 93 93 PHE N N 15 119.801 0.083 . 1 . . . . . . . . 5779 1 1086 . 1 1 94 94 LEU C C 13 176.532 0 . 1 . . . . . . . . 5779 1 1087 . 1 1 94 94 LEU CA C 13 53.333 0.194 . 1 . . . . . . . . 5779 1 1088 . 1 1 94 94 LEU CB C 13 44.445 0.094 . 1 . . . . . . . . 5779 1 1089 . 1 1 94 94 LEU CD1 C 13 24.816 0.026 . 1 . . . . . . . . 5779 1 1090 . 1 1 94 94 LEU CD2 C 13 23.454 0.025 . 1 . . . . . . . . 5779 1 1091 . 1 1 94 94 LEU CG C 13 25.359 0.182 . 1 . . . . . . . . 5779 1 1092 . 1 1 94 94 LEU HA H 1 5.333 0.01 . 1 . . . . . . . . 5779 1 1093 . 1 1 94 94 LEU HB2 H 1 0.781 0.019 . 2 . . . . . . . . 5779 1 1094 . 1 1 94 94 LEU HB3 H 1 0.691 0.021 . 2 . . . . . . . . 5779 1 1095 . 1 1 94 94 LEU HD11 H 1 -0.698 0.008 . 2 . . . . . . . . 5779 1 1096 . 1 1 94 94 LEU HD12 H 1 -0.698 0.008 . 2 . . . . . . . . 5779 1 1097 . 1 1 94 94 LEU HD13 H 1 -0.698 0.008 . 2 . . . . . . . . 5779 1 1098 . 1 1 94 94 LEU HD21 H 1 -0.054 0.012 . 2 . . . . . . . . 5779 1 1099 . 1 1 94 94 LEU HD22 H 1 -0.054 0.012 . 2 . . . . . . . . 5779 1 1100 . 1 1 94 94 LEU HD23 H 1 -0.054 0.012 . 2 . . . . . . . . 5779 1 1101 . 1 1 94 94 LEU HG H 1 0.146 0.008 . 1 . . . . . . . . 5779 1 1102 . 1 1 94 94 LEU H H 1 8.811 0.013 . 1 . . . . . . . . 5779 1 1103 . 1 1 94 94 LEU N N 15 120.456 0.11 . 1 . . . . . . . . 5779 1 1104 . 1 1 95 95 ILE C C 13 175.652 0 . 1 . . . . . . . . 5779 1 1105 . 1 1 95 95 ILE CA C 13 59.748 0.286 . 1 . . . . . . . . 5779 1 1106 . 1 1 95 95 ILE CB C 13 42.275 0.135 . 1 . . . . . . . . 5779 1 1107 . 1 1 95 95 ILE CD1 C 13 14.238 0.142 . 1 . . . . . . . . 5779 1 1108 . 1 1 95 95 ILE CG1 C 13 27.384 0.124 . 1 . . . . . . . . 5779 1 1109 . 1 1 95 95 ILE CG2 C 13 17.93 0.104 . 1 . . . . . . . . 5779 1 1110 . 1 1 95 95 ILE HA H 1 4.761 0.01 . 1 . . . . . . . . 5779 1 1111 . 1 1 95 95 ILE HB H 1 1.543 0.011 . 1 . . . . . . . . 5779 1 1112 . 1 1 95 95 ILE HD11 H 1 0.765 0.009 . 1 . . . . . . . . 5779 1 1113 . 1 1 95 95 ILE HD12 H 1 0.765 0.009 . 1 . . . . . . . . 5779 1 1114 . 1 1 95 95 ILE HD13 H 1 0.765 0.009 . 1 . . . . . . . . 5779 1 1115 . 1 1 95 95 ILE HG12 H 1 1.586 0.004 . 2 . . . . . . . . 5779 1 1116 . 1 1 95 95 ILE HG13 H 1 1.068 0.011 . 2 . . . . . . . . 5779 1 1117 . 1 1 95 95 ILE HG21 H 1 0.817 0.01 . 1 . . . . . . . . 5779 1 1118 . 1 1 95 95 ILE HG22 H 1 0.817 0.01 . 1 . . . . . . . . 5779 1 1119 . 1 1 95 95 ILE HG23 H 1 0.817 0.01 . 1 . . . . . . . . 5779 1 1120 . 1 1 95 95 ILE H H 1 9.31 0.011 . 1 . . . . . . . . 5779 1 1121 . 1 1 95 95 ILE N N 15 122.536 0.122 . 1 . . . . . . . . 5779 1 1122 . 1 1 96 96 SER C C 13 173.908 0 . 1 . . . . . . . . 5779 1 1123 . 1 1 96 96 SER CA C 13 59.154 0.343 . 1 . . . . . . . . 5779 1 1124 . 1 1 96 96 SER CB C 13 63.514 0.257 . 1 . . . . . . . . 5779 1 1125 . 1 1 96 96 SER HA H 1 3.812 0.009 . 1 . . . . . . . . 5779 1 1126 . 1 1 96 96 SER HB2 H 1 4.038 0.011 . 2 . . . . . . . . 5779 1 1127 . 1 1 96 96 SER HB3 H 1 3.768 0.002 . 2 . . . . . . . . 5779 1 1128 . 1 1 96 96 SER H H 1 9.046 0.009 . 1 . . . . . . . . 5779 1 1129 . 1 1 96 96 SER N N 15 123.85 0.118 . 1 . . . . . . . . 5779 1 1130 . 1 1 97 97 HIS C C 13 178.211 0 . 1 . . . . . . . . 5779 1 1131 . 1 1 97 97 HIS CA C 13 59.76 0.231 . 1 . . . . . . . . 5779 1 1132 . 1 1 97 97 HIS CB C 13 31.444 0.12 . 1 . . . . . . . . 5779 1 1133 . 1 1 97 97 HIS HA H 1 4.36 0.006 . 1 . . . . . . . . 5779 1 1134 . 1 1 97 97 HIS HB2 H 1 2.732 0.021 . 2 . . . . . . . . 5779 1 1135 . 1 1 97 97 HIS HB3 H 1 3.213 0.007 . 2 . . . . . . . . 5779 1 1136 . 1 1 97 97 HIS HD2 H 1 6.997 0.013 . 1 . . . . . . . . 5779 1 1137 . 1 1 97 97 HIS HE1 H 1 7.873 0.004 . 1 . . . . . . . . 5779 1 1138 . 1 1 97 97 HIS H H 1 7.77 0.017 . 1 . . . . . . . . 5779 1 1139 . 1 1 97 97 HIS N N 15 122.872 0.069 . 1 . . . . . . . . 5779 1 1140 . 1 1 98 98 ARG CA C 13 56.96 0.341 . 1 . . . . . . . . 5779 1 1141 . 1 1 98 98 ARG CB C 13 30.156 0.128 . 1 . . . . . . . . 5779 1 1142 . 1 1 98 98 ARG CD C 13 43.744 0 . 1 . . . . . . . . 5779 1 1143 . 1 1 98 98 ARG CG C 13 27.552 0.108 . 1 . . . . . . . . 5779 1 1144 . 1 1 98 98 ARG HA H 1 4.066 0.013 . 1 . . . . . . . . 5779 1 1145 . 1 1 98 98 ARG HB2 H 1 1.799 0.006 . 2 . . . . . . . . 5779 1 1146 . 1 1 98 98 ARG HB3 H 1 1.651 0.004 . 2 . . . . . . . . 5779 1 1147 . 1 1 98 98 ARG HD2 H 1 3.221 0.004 . 1 . . . . . . . . 5779 1 1148 . 1 1 98 98 ARG HE H 1 6.936 0.005 . 1 . . . . . . . . 5779 1 1149 . 1 1 98 98 ARG HG2 H 1 1.647 0.006 . 1 . . . . . . . . 5779 1 1150 . 1 1 98 98 ARG HG3 H 1 1.647 0.006 . 1 . . . . . . . . 5779 1 1151 . 1 1 98 98 ARG H H 1 8.488 0.011 . 1 . . . . . . . . 5779 1 1152 . 1 1 98 98 ARG N N 15 118.735 0.098 . 1 . . . . . . . . 5779 1 1153 . 1 1 99 99 GLU C C 13 177.024 0 . 1 . . . . . . . . 5779 1 1154 . 1 1 99 99 GLU CA C 13 58.264 0.101 . 1 . . . . . . . . 5779 1 1155 . 1 1 99 99 GLU CB C 13 31.688 0.218 . 1 . . . . . . . . 5779 1 1156 . 1 1 99 99 GLU CG C 13 36.646 0 . 1 . . . . . . . . 5779 1 1157 . 1 1 99 99 GLU HA H 1 3.94 0.011 . 1 . . . . . . . . 5779 1 1158 . 1 1 99 99 GLU HB2 H 1 1.991 0.016 . 1 . . . . . . . . 5779 1 1159 . 1 1 99 99 GLU HB3 H 1 1.991 0.016 . 1 . . . . . . . . 5779 1 1160 . 1 1 99 99 GLU HG2 H 1 2.235 0.013 . 1 . . . . . . . . 5779 1 1161 . 1 1 99 99 GLU HG3 H 1 2.235 0.013 . 1 . . . . . . . . 5779 1 1162 . 1 1 99 99 GLU H H 1 8.34 0.006 . 1 . . . . . . . . 5779 1 1163 . 1 1 99 99 GLU N N 15 124.887 0.222 . 1 . . . . . . . . 5779 1 1164 . 1 1 100 100 GLU C C 13 175.653 0 . 1 . . . . . . . . 5779 1 1165 . 1 1 100 100 GLU CA C 13 57.399 0.281 . 1 . . . . . . . . 5779 1 1166 . 1 1 100 100 GLU CB C 13 29.294 0.036 . 1 . . . . . . . . 5779 1 1167 . 1 1 100 100 GLU CG C 13 36.01 0 . 1 . . . . . . . . 5779 1 1168 . 1 1 100 100 GLU HA H 1 4.069 0.01 . 1 . . . . . . . . 5779 1 1169 . 1 1 100 100 GLU HB2 H 1 1.899 0.004 . 2 . . . . . . . . 5779 1 1170 . 1 1 100 100 GLU HB3 H 1 1.781 0.021 . 2 . . . . . . . . 5779 1 1171 . 1 1 100 100 GLU HG2 H 1 2.242 0.009 . 1 . . . . . . . . 5779 1 1172 . 1 1 100 100 GLU HG3 H 1 2.242 0.009 . 1 . . . . . . . . 5779 1 1173 . 1 1 100 100 GLU H H 1 8.272 0.007 . 1 . . . . . . . . 5779 1 1174 . 1 1 100 100 GLU N N 15 121.461 0.063 . 1 . . . . . . . . 5779 1 1175 . 1 1 101 101 ASP C C 13 175.128 0 . 1 . . . . . . . . 5779 1 1176 . 1 1 101 101 ASP CA C 13 55.031 0.279 . 1 . . . . . . . . 5779 1 1177 . 1 1 101 101 ASP CB C 13 40.114 0.058 . 1 . . . . . . . . 5779 1 1178 . 1 1 101 101 ASP HA H 1 4.284 0.007 . 1 . . . . . . . . 5779 1 1179 . 1 1 101 101 ASP HB2 H 1 2.751 0.014 . 2 . . . . . . . . 5779 1 1180 . 1 1 101 101 ASP HB3 H 1 2.609 0.002 . 2 . . . . . . . . 5779 1 1181 . 1 1 101 101 ASP H H 1 8.877 0.023 . 1 . . . . . . . . 5779 1 1182 . 1 1 101 101 ASP N N 15 123.192 0.093 . 1 . . . . . . . . 5779 1 1183 . 1 1 102 102 ARG C C 13 175.28 0 . 1 . . . . . . . . 5779 1 1184 . 1 1 102 102 ARG CA C 13 57.653 0.172 . 1 . . . . . . . . 5779 1 1185 . 1 1 102 102 ARG CB C 13 30.105 0.237 . 1 . . . . . . . . 5779 1 1186 . 1 1 102 102 ARG CD C 13 43.736 0.179 . 1 . . . . . . . . 5779 1 1187 . 1 1 102 102 ARG CG C 13 26.181 0.327 . 1 . . . . . . . . 5779 1 1188 . 1 1 102 102 ARG HA H 1 3.747 0.012 . 1 . . . . . . . . 5779 1 1189 . 1 1 102 102 ARG HB2 H 1 2.201 0.032 . 2 . . . . . . . . 5779 1 1190 . 1 1 102 102 ARG HB3 H 1 1.583 0.03 . 2 . . . . . . . . 5779 1 1191 . 1 1 102 102 ARG HD2 H 1 3.172 0.013 . 2 . . . . . . . . 5779 1 1192 . 1 1 102 102 ARG HD3 H 1 3.048 0.009 . 2 . . . . . . . . 5779 1 1193 . 1 1 102 102 ARG HE H 1 6.644 0.002 . 1 . . . . . . . . 5779 1 1194 . 1 1 102 102 ARG HG2 H 1 1.739 0.017 . 2 . . . . . . . . 5779 1 1195 . 1 1 102 102 ARG HG3 H 1 1.243 0.04 . 2 . . . . . . . . 5779 1 1196 . 1 1 102 102 ARG H H 1 7.21 0.02 . 1 . . . . . . . . 5779 1 1197 . 1 1 102 102 ARG N N 15 119.779 0.177 . 1 . . . . . . . . 5779 1 1198 . 1 1 103 103 GLU C C 13 173.296 0 . 1 . . . . . . . . 5779 1 1199 . 1 1 103 103 GLU CA C 13 54.395 0.293 . 1 . . . . . . . . 5779 1 1200 . 1 1 103 103 GLU CB C 13 33.909 0.13 . 1 . . . . . . . . 5779 1 1201 . 1 1 103 103 GLU CG C 13 36.437 0.094 . 1 . . . . . . . . 5779 1 1202 . 1 1 103 103 GLU HA H 1 4.669 0.014 . 1 . . . . . . . . 5779 1 1203 . 1 1 103 103 GLU HB2 H 1 1.919 0.022 . 1 . . . . . . . . 5779 1 1204 . 1 1 103 103 GLU HB3 H 1 1.919 0.022 . 1 . . . . . . . . 5779 1 1205 . 1 1 103 103 GLU HG2 H 1 2.202 0.024 . 1 . . . . . . . . 5779 1 1206 . 1 1 103 103 GLU HG3 H 1 2.202 0.024 . 1 . . . . . . . . 5779 1 1207 . 1 1 103 103 GLU H H 1 8.15 0.008 . 1 . . . . . . . . 5779 1 1208 . 1 1 103 103 GLU N N 15 125.962 0.042 . 1 . . . . . . . . 5779 1 1209 . 1 1 104 104 PHE C C 13 173.153 0 . 1 . . . . . . . . 5779 1 1210 . 1 1 104 104 PHE CA C 13 55.32 0.293 . 1 . . . . . . . . 5779 1 1211 . 1 1 104 104 PHE CB C 13 43.157 0.26 . 1 . . . . . . . . 5779 1 1212 . 1 1 104 104 PHE HA H 1 5.748 0.006 . 1 . . . . . . . . 5779 1 1213 . 1 1 104 104 PHE HB2 H 1 3.127 0.011 . 2 . . . . . . . . 5779 1 1214 . 1 1 104 104 PHE HB3 H 1 2.818 0.007 . 2 . . . . . . . . 5779 1 1215 . 1 1 104 104 PHE HD1 H 1 7.046 0.009 . 1 . . . . . . . . 5779 1 1216 . 1 1 104 104 PHE HD2 H 1 7.046 0.009 . 1 . . . . . . . . 5779 1 1217 . 1 1 104 104 PHE HE1 H 1 7.26 0.012 . 1 . . . . . . . . 5779 1 1218 . 1 1 104 104 PHE HE2 H 1 7.26 0.012 . 1 . . . . . . . . 5779 1 1219 . 1 1 104 104 PHE H H 1 7.999 0.011 . 1 . . . . . . . . 5779 1 1220 . 1 1 104 104 PHE HZ H 1 7.311 0.018 . 1 . . . . . . . . 5779 1 1221 . 1 1 104 104 PHE N N 15 117.881 0.12 . 1 . . . . . . . . 5779 1 1222 . 1 1 105 105 HIS C C 13 172.975 0 . 1 . . . . . . . . 5779 1 1223 . 1 1 105 105 HIS CA C 13 54.837 0.406 . 1 . . . . . . . . 5779 1 1224 . 1 1 105 105 HIS CB C 13 33.926 0.33 . 1 . . . . . . . . 5779 1 1225 . 1 1 105 105 HIS HA H 1 4.72 0.009 . 1 . . . . . . . . 5779 1 1226 . 1 1 105 105 HIS HB2 H 1 2.87 0.013 . 2 . . . . . . . . 5779 1 1227 . 1 1 105 105 HIS HB3 H 1 2.384 0.024 . 2 . . . . . . . . 5779 1 1228 . 1 1 105 105 HIS HD2 H 1 6.125 0.01 . 1 . . . . . . . . 5779 1 1229 . 1 1 105 105 HIS HE1 H 1 7.806 0.005 . 1 . . . . . . . . 5779 1 1230 . 1 1 105 105 HIS H H 1 9.12 0.013 . 1 . . . . . . . . 5779 1 1231 . 1 1 105 105 HIS N N 15 119.601 0.089 . 1 . . . . . . . . 5779 1 1232 . 1 1 106 106 VAL C C 13 173.201 0 . 1 . . . . . . . . 5779 1 1233 . 1 1 106 106 VAL CA C 13 59.643 0.291 . 1 . . . . . . . . 5779 1 1234 . 1 1 106 106 VAL CB C 13 34.807 0.107 . 1 . . . . . . . . 5779 1 1235 . 1 1 106 106 VAL CG1 C 13 19.365 0.173 . 1 . . . . . . . . 5779 1 1236 . 1 1 106 106 VAL CG2 C 13 20.548 0.096 . 1 . . . . . . . . 5779 1 1237 . 1 1 106 106 VAL HA H 1 4.99 0.006 . 1 . . . . . . . . 5779 1 1238 . 1 1 106 106 VAL HB H 1 1.567 0.011 . 1 . . . . . . . . 5779 1 1239 . 1 1 106 106 VAL HG11 H 1 0.176 0.015 . 2 . . . . . . . . 5779 1 1240 . 1 1 106 106 VAL HG12 H 1 0.176 0.015 . 2 . . . . . . . . 5779 1 1241 . 1 1 106 106 VAL HG13 H 1 0.176 0.015 . 2 . . . . . . . . 5779 1 1242 . 1 1 106 106 VAL HG21 H 1 -0.35 0.01 . 2 . . . . . . . . 5779 1 1243 . 1 1 106 106 VAL HG22 H 1 -0.35 0.01 . 2 . . . . . . . . 5779 1 1244 . 1 1 106 106 VAL HG23 H 1 -0.35 0.01 . 2 . . . . . . . . 5779 1 1245 . 1 1 106 106 VAL H H 1 8.677 0.009 . 1 . . . . . . . . 5779 1 1246 . 1 1 106 106 VAL N N 15 120.73 0.101 . 1 . . . . . . . . 5779 1 1247 . 1 1 107 107 ILE C C 13 174.834 0 . 1 . . . . . . . . 5779 1 1248 . 1 1 107 107 ILE CA C 13 60.266 0.201 . 1 . . . . . . . . 5779 1 1249 . 1 1 107 107 ILE CB C 13 40.413 0.099 . 1 . . . . . . . . 5779 1 1250 . 1 1 107 107 ILE CD1 C 13 13.698 0.083 . 1 . . . . . . . . 5779 1 1251 . 1 1 107 107 ILE CG1 C 13 28.058 0.399 . 1 . . . . . . . . 5779 1 1252 . 1 1 107 107 ILE CG2 C 13 18.725 0.125 . 1 . . . . . . . . 5779 1 1253 . 1 1 107 107 ILE HA H 1 4.224 0.005 . 1 . . . . . . . . 5779 1 1254 . 1 1 107 107 ILE HB H 1 1.44 0.01 . 1 . . . . . . . . 5779 1 1255 . 1 1 107 107 ILE HD11 H 1 0.173 0.011 . 1 . . . . . . . . 5779 1 1256 . 1 1 107 107 ILE HD12 H 1 0.173 0.011 . 1 . . . . . . . . 5779 1 1257 . 1 1 107 107 ILE HD13 H 1 0.173 0.011 . 1 . . . . . . . . 5779 1 1258 . 1 1 107 107 ILE HG12 H 1 1.283 0.012 . 2 . . . . . . . . 5779 1 1259 . 1 1 107 107 ILE HG13 H 1 0.962 0.052 . 2 . . . . . . . . 5779 1 1260 . 1 1 107 107 ILE HG21 H 1 0.76 0.007 . 1 . . . . . . . . 5779 1 1261 . 1 1 107 107 ILE HG22 H 1 0.76 0.007 . 1 . . . . . . . . 5779 1 1262 . 1 1 107 107 ILE HG23 H 1 0.76 0.007 . 1 . . . . . . . . 5779 1 1263 . 1 1 107 107 ILE H H 1 8.431 0.013 . 1 . . . . . . . . 5779 1 1264 . 1 1 107 107 ILE N N 15 126.067 0.071 . 1 . . . . . . . . 5779 1 1265 . 1 1 108 108 TRP C C 13 175.923 0 . 1 . . . . . . . . 5779 1 1266 . 1 1 108 108 TRP CA C 13 56.427 0.239 . 1 . . . . . . . . 5779 1 1267 . 1 1 108 108 TRP CB C 13 31.629 0.18 . 1 . . . . . . . . 5779 1 1268 . 1 1 108 108 TRP HA H 1 4.825 0.009 . 1 . . . . . . . . 5779 1 1269 . 1 1 108 108 TRP HB2 H 1 3.345 0.008 . 2 . . . . . . . . 5779 1 1270 . 1 1 108 108 TRP HB3 H 1 2.984 0.011 . 2 . . . . . . . . 5779 1 1271 . 1 1 108 108 TRP HD1 H 1 7.213 0.013 . 1 . . . . . . . . 5779 1 1272 . 1 1 108 108 TRP HE1 H 1 9.966 0.008 . 1 . . . . . . . . 5779 1 1273 . 1 1 108 108 TRP HE3 H 1 7.707 0.007 . 1 . . . . . . . . 5779 1 1274 . 1 1 108 108 TRP HH2 H 1 6.748 0.009 . 1 . . . . . . . . 5779 1 1275 . 1 1 108 108 TRP H H 1 8.447 0.015 . 1 . . . . . . . . 5779 1 1276 . 1 1 108 108 TRP HZ2 H 1 7.196 0.005 . 1 . . . . . . . . 5779 1 1277 . 1 1 108 108 TRP HZ3 H 1 6.745 0.008 . 1 . . . . . . . . 5779 1 1278 . 1 1 108 108 TRP N N 15 128.531 0.074 . 1 . . . . . . . . 5779 1 1279 . 1 1 108 108 TRP NE1 N 15 131.239 0.053 . 1 . . . . . . . . 5779 1 1280 . 1 1 109 109 LYS C C 13 174.844 0 . 1 . . . . . . . . 5779 1 1281 . 1 1 109 109 LYS CA C 13 58.212 0.333 . 1 . . . . . . . . 5779 1 1282 . 1 1 109 109 LYS CB C 13 33.669 0.297 . 1 . . . . . . . . 5779 1 1283 . 1 1 109 109 LYS CD C 13 30.01 0.319 . 1 . . . . . . . . 5779 1 1284 . 1 1 109 109 LYS CE C 13 42.034 0.177 . 1 . . . . . . . . 5779 1 1285 . 1 1 109 109 LYS CG C 13 24.957 0 . 1 . . . . . . . . 5779 1 1286 . 1 1 109 109 LYS HA H 1 4.08 0.007 . 1 . . . . . . . . 5779 1 1287 . 1 1 109 109 LYS HB2 H 1 2.447 0.023 . 2 . . . . . . . . 5779 1 1288 . 1 1 109 109 LYS HB3 H 1 1.831 0.024 . 2 . . . . . . . . 5779 1 1289 . 1 1 109 109 LYS HD2 H 1 1.533 0.083 . 2 . . . . . . . . 5779 1 1290 . 1 1 109 109 LYS HD3 H 1 1.38 0.033 . 2 . . . . . . . . 5779 1 1291 . 1 1 109 109 LYS HE2 H 1 2.85 0.016 . 1 . . . . . . . . 5779 1 1292 . 1 1 109 109 LYS HE3 H 1 2.85 0.016 . 1 . . . . . . . . 5779 1 1293 . 1 1 109 109 LYS H H 1 8.151 0.015 . 1 . . . . . . . . 5779 1 1294 . 1 1 109 109 LYS N N 15 123.995 0.111 . 1 . . . . . . . . 5779 1 1295 . 1 1 110 110 LYS CA C 13 57.617 0.274 . 1 . . . . . . . . 5779 1 1296 . 1 1 110 110 LYS CB C 13 34.485 0.13 . 1 . . . . . . . . 5779 1 1297 . 1 1 110 110 LYS CD C 13 29.432 0.154 . 1 . . . . . . . . 5779 1 1298 . 1 1 110 110 LYS CE C 13 42.439 0 . 1 . . . . . . . . 5779 1 1299 . 1 1 110 110 LYS CG C 13 24.818 0 . 1 . . . . . . . . 5779 1 1300 . 1 1 110 110 LYS HA H 1 4.36 0.013 . 1 . . . . . . . . 5779 1 1301 . 1 1 110 110 LYS HB2 H 1 1.9 0.042 . 2 . . . . . . . . 5779 1 1302 . 1 1 110 110 LYS HB3 H 1 1.742 0.009 . 2 . . . . . . . . 5779 1 1303 . 1 1 110 110 LYS HD2 H 1 1.719 0.005 . 1 . . . . . . . . 5779 1 1304 . 1 1 110 110 LYS HD3 H 1 1.719 0.005 . 1 . . . . . . . . 5779 1 1305 . 1 1 110 110 LYS HE2 H 1 3.027 0.012 . 1 . . . . . . . . 5779 1 1306 . 1 1 110 110 LYS HE3 H 1 3.027 0.012 . 1 . . . . . . . . 5779 1 1307 . 1 1 110 110 LYS HG2 H 1 1.464 0.013 . 1 . . . . . . . . 5779 1 1308 . 1 1 110 110 LYS HG3 H 1 1.464 0.013 . 1 . . . . . . . . 5779 1 1309 . 1 1 110 110 LYS H H 1 7.95 0.016 . 1 . . . . . . . . 5779 1 1310 . 1 1 110 110 LYS N N 15 133.46 2.906 . 1 . . . . . . . . 5779 1 stop_ save_