data_16231 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16231 _Entry.Title ; Solution Structure of a Pathogen Recognition Domain from a Lepidopteran Insect, Plodia interpunctella ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-03-29 _Entry.Accession_date 2009-03-29 _Entry.Last_release_date 2012-08-06 _Entry.Original_release_date 2012-08-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Huaien Dai . . . 16231 2 Yasuaki Hiromasa . . . 16231 3 Jeffrey Fabrick . . . 16231 4 David VanderVelde . . . 16231 5 Michael Kanost . . . 16231 6 Ramaswamy Krishnamoorthi . . . 16231 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16231 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN . 16231 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16231 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 415 16231 '15N chemical shifts' 110 16231 '1H chemical shifts' 700 16231 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 . . 2012-08-06 2009-03-29 original author . 16231 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KHA 'BMRB Entry Tracking System' 16231 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16231 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution Structure of a Pathogen Recognition Domain from a Lepidopteran Insect, Plodia interpunctella' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Huaien Dai . . . 16231 1 2 Yasuaki Hiromasa . . . 16231 1 3 Chunju An . . . 16231 1 4 Jeffrey Fabrick . . . 16231 1 5 David VanderVelde . . . 16231 1 6 Michael Kanost . . . 16231 1 7 Ramaswamy Krishnamoorthi . . . 16231 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16231 _Assembly.ID 1 _Assembly.Name 'Pathogen Recognition Domain from Plodia interpunctella' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Pathogen Recognition Domain' 1 $entity_2 A . yes native no no . . . 16231 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 16231 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Pathogen Recognition Domain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; QYVVPSAKLEAIYPRGLRVS IPDDGFSLFAFHGKLNEEMD GLEAGHWARDITKPKEGRWT FRDRNAKLKLGDKIYFWTYV IKDGLGYRQDNGEWTVTEFV NEDGTPADTSLEP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 113 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2KHA . "Solution Structure Of A Pathogen Recognition Domain From A Lepidopteran Insect, Plodia Interpunctella" . . . . . 100.00 130 100.00 100.00 1.09e-76 . . . . 16231 1 2 no PDB 3AQY . "Crystal Structure Of Plodia Interpunctella Beta-grp/gnbp3 N-terminal Domain" . . . . . 92.92 106 97.14 98.10 2.31e-68 . . . . 16231 1 3 no PDB 3AQZ . "Crystal Structure Of Plodia Interpunctella Beta-grp/gnbp3 N-terminal Domain With Laminarihexaoses" . . . . . 92.92 106 97.14 98.10 2.31e-68 . . . . 16231 1 4 no GB AAM95970 . "beta-1,3-glucan recognition protein [Plodia interpunctella]" . . . . . 100.00 488 98.23 99.12 1.37e-71 . . . . 16231 1 5 no SP Q8MU95 . "RecName: Full=Beta-1,3-glucan-binding protein; Short=BGBP; AltName: Full=Beta-1,3-glucan recognition protein; Short=BetaGRP; Fl" . . . . . 100.00 488 98.23 99.12 1.37e-71 . . . . 16231 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 6 GLN . 16231 1 2 7 TYR . 16231 1 3 8 VAL . 16231 1 4 9 VAL . 16231 1 5 10 PRO . 16231 1 6 11 SER . 16231 1 7 12 ALA . 16231 1 8 13 LYS . 16231 1 9 14 LEU . 16231 1 10 15 GLU . 16231 1 11 16 ALA . 16231 1 12 17 ILE . 16231 1 13 18 TYR . 16231 1 14 19 PRO . 16231 1 15 20 ARG . 16231 1 16 21 GLY . 16231 1 17 22 LEU . 16231 1 18 23 ARG . 16231 1 19 24 VAL . 16231 1 20 25 SER . 16231 1 21 26 ILE . 16231 1 22 27 PRO . 16231 1 23 28 ASP . 16231 1 24 29 ASP . 16231 1 25 30 GLY . 16231 1 26 31 PHE . 16231 1 27 32 SER . 16231 1 28 33 LEU . 16231 1 29 34 PHE . 16231 1 30 35 ALA . 16231 1 31 36 PHE . 16231 1 32 37 HIS . 16231 1 33 38 GLY . 16231 1 34 39 LYS . 16231 1 35 40 LEU . 16231 1 36 41 ASN . 16231 1 37 42 GLU . 16231 1 38 43 GLU . 16231 1 39 44 MET . 16231 1 40 45 ASP . 16231 1 41 46 GLY . 16231 1 42 47 LEU . 16231 1 43 48 GLU . 16231 1 44 49 ALA . 16231 1 45 50 GLY . 16231 1 46 51 HIS . 16231 1 47 52 TRP . 16231 1 48 53 ALA . 16231 1 49 54 ARG . 16231 1 50 55 ASP . 16231 1 51 56 ILE . 16231 1 52 57 THR . 16231 1 53 58 LYS . 16231 1 54 59 PRO . 16231 1 55 60 LYS . 16231 1 56 61 GLU . 16231 1 57 62 GLY . 16231 1 58 63 ARG . 16231 1 59 64 TRP . 16231 1 60 65 THR . 16231 1 61 66 PHE . 16231 1 62 67 ARG . 16231 1 63 68 ASP . 16231 1 64 69 ARG . 16231 1 65 70 ASN . 16231 1 66 71 ALA . 16231 1 67 72 LYS . 16231 1 68 73 LEU . 16231 1 69 74 LYS . 16231 1 70 75 LEU . 16231 1 71 76 GLY . 16231 1 72 77 ASP . 16231 1 73 78 LYS . 16231 1 74 79 ILE . 16231 1 75 80 TYR . 16231 1 76 81 PHE . 16231 1 77 82 TRP . 16231 1 78 83 THR . 16231 1 79 84 TYR . 16231 1 80 85 VAL . 16231 1 81 86 ILE . 16231 1 82 87 LYS . 16231 1 83 88 ASP . 16231 1 84 89 GLY . 16231 1 85 90 LEU . 16231 1 86 91 GLY . 16231 1 87 92 TYR . 16231 1 88 93 ARG . 16231 1 89 94 GLN . 16231 1 90 95 ASP . 16231 1 91 96 ASN . 16231 1 92 97 GLY . 16231 1 93 98 GLU . 16231 1 94 99 TRP . 16231 1 95 100 THR . 16231 1 96 101 VAL . 16231 1 97 102 THR . 16231 1 98 103 GLU . 16231 1 99 104 PHE . 16231 1 100 105 VAL . 16231 1 101 106 ASN . 16231 1 102 107 GLU . 16231 1 103 108 ASP . 16231 1 104 109 GLY . 16231 1 105 110 THR . 16231 1 106 111 PRO . 16231 1 107 112 ALA . 16231 1 108 113 ASP . 16231 1 109 114 THR . 16231 1 110 115 SER . 16231 1 111 116 LEU . 16231 1 112 117 GLU . 16231 1 113 118 PRO . 16231 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 . GLN 1 1 16231 1 . TYR 2 2 16231 1 . VAL 3 3 16231 1 . VAL 4 4 16231 1 . PRO 5 5 16231 1 . SER 6 6 16231 1 . ALA 7 7 16231 1 . LYS 8 8 16231 1 . LEU 9 9 16231 1 . GLU 10 10 16231 1 . ALA 11 11 16231 1 . ILE 12 12 16231 1 . TYR 13 13 16231 1 . PRO 14 14 16231 1 . ARG 15 15 16231 1 . GLY 16 16 16231 1 . LEU 17 17 16231 1 . ARG 18 18 16231 1 . VAL 19 19 16231 1 . SER 20 20 16231 1 . ILE 21 21 16231 1 . PRO 22 22 16231 1 . ASP 23 23 16231 1 . ASP 24 24 16231 1 . GLY 25 25 16231 1 . PHE 26 26 16231 1 . SER 27 27 16231 1 . LEU 28 28 16231 1 . PHE 29 29 16231 1 . ALA 30 30 16231 1 . PHE 31 31 16231 1 . HIS 32 32 16231 1 . GLY 33 33 16231 1 . LYS 34 34 16231 1 . LEU 35 35 16231 1 . ASN 36 36 16231 1 . GLU 37 37 16231 1 . GLU 38 38 16231 1 . MET 39 39 16231 1 . ASP 40 40 16231 1 . GLY 41 41 16231 1 . LEU 42 42 16231 1 . GLU 43 43 16231 1 . ALA 44 44 16231 1 . GLY 45 45 16231 1 . HIS 46 46 16231 1 . TRP 47 47 16231 1 . ALA 48 48 16231 1 . ARG 49 49 16231 1 . ASP 50 50 16231 1 . ILE 51 51 16231 1 . THR 52 52 16231 1 . LYS 53 53 16231 1 . PRO 54 54 16231 1 . LYS 55 55 16231 1 . GLU 56 56 16231 1 . GLY 57 57 16231 1 . ARG 58 58 16231 1 . TRP 59 59 16231 1 . THR 60 60 16231 1 . PHE 61 61 16231 1 . ARG 62 62 16231 1 . ASP 63 63 16231 1 . ARG 64 64 16231 1 . ASN 65 65 16231 1 . ALA 66 66 16231 1 . LYS 67 67 16231 1 . LEU 68 68 16231 1 . LYS 69 69 16231 1 . LEU 70 70 16231 1 . GLY 71 71 16231 1 . ASP 72 72 16231 1 . LYS 73 73 16231 1 . ILE 74 74 16231 1 . TYR 75 75 16231 1 . PHE 76 76 16231 1 . TRP 77 77 16231 1 . THR 78 78 16231 1 . TYR 79 79 16231 1 . VAL 80 80 16231 1 . ILE 81 81 16231 1 . LYS 82 82 16231 1 . ASP 83 83 16231 1 . GLY 84 84 16231 1 . LEU 85 85 16231 1 . GLY 86 86 16231 1 . TYR 87 87 16231 1 . ARG 88 88 16231 1 . GLN 89 89 16231 1 . ASP 90 90 16231 1 . ASN 91 91 16231 1 . GLY 92 92 16231 1 . GLU 93 93 16231 1 . TRP 94 94 16231 1 . THR 95 95 16231 1 . VAL 96 96 16231 1 . THR 97 97 16231 1 . GLU 98 98 16231 1 . PHE 99 99 16231 1 . VAL 100 100 16231 1 . ASN 101 101 16231 1 . GLU 102 102 16231 1 . ASP 103 103 16231 1 . GLY 104 104 16231 1 . THR 105 105 16231 1 . PRO 106 106 16231 1 . ALA 107 107 16231 1 . ASP 108 108 16231 1 . THR 109 109 16231 1 . SER 110 110 16231 1 . LEU 111 111 16231 1 . GLU 112 112 16231 1 . PRO 113 113 16231 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 16231 _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 $entity_2 . 58824 organism . 'Plodia interpunctella' 'Indianmeal moth' . . Eukaryota Metazoa Plodia interpunctella . . . . . . . . . . . . . . . . . . . . . 16231 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 16231 _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 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pPROEX-HTb . . . . . . 16231 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16231 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_2 '[U-100% 13C; U-100% 15N]' . . 1 $entity_2 . . 1.5-2.0 . . mM . . . . 16231 1 2 'sodium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 16231 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16231 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 16231 1 pH 6.5 . pH 16231 1 pressure 1 . atm 16231 1 temperature 298 . K 16231 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16231 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 16231 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16231 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16231 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16231 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 16231 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 16231 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16231 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16231 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16231 1 4 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16231 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16231 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16231 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16231 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16231 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16231 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16231 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 16231 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16231 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16231 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16231 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-15N HSQC' . . . 16231 1 2 '3D CBCA(CO)NH' . . . 16231 1 3 '3D HNCACB' . . . 16231 1 4 '3D H(CCO)NH' . . . 16231 1 6 '3D HNCO' . . . 16231 1 7 '3D 1H-15N NOESY' . . . 16231 1 8 '3D 1H-13C NOESY' . . . 16231 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLN HA H 1 4.455 0.005 . 1 . . . . 6 GLN HA . 16231 1 2 . 1 1 1 1 GLN HB2 H 1 2.120 0.006 . 2 . . . . 6 GLN HB2 . 16231 1 3 . 1 1 1 1 GLN HB3 H 1 2.120 0.006 . 2 . . . . 6 GLN HB3 . 16231 1 4 . 1 1 1 1 GLN HG2 H 1 2.418 0.026 . 2 . . . . 6 GLN HG2 . 16231 1 5 . 1 1 1 1 GLN HG3 H 1 2.418 0.026 . 2 . . . . 6 GLN HG3 . 16231 1 6 . 1 1 1 1 GLN C C 13 175.068 0.010 . 1 . . . . 6 GLN C . 16231 1 7 . 1 1 1 1 GLN CA C 13 55.894 0.057 . 1 . . . . 6 GLN CA . 16231 1 8 . 1 1 1 1 GLN CB C 13 29.831 0.236 . 1 . . . . 6 GLN CB . 16231 1 9 . 1 1 1 1 GLN CG C 13 33.777 0.010 . 1 . . . . 6 GLN CG . 16231 1 10 . 1 1 2 2 TYR H H 1 8.034 0.003 . 1 . . . . 7 TYR H . 16231 1 11 . 1 1 2 2 TYR HA H 1 4.123 0.006 . 1 . . . . 7 TYR HA . 16231 1 12 . 1 1 2 2 TYR HB2 H 1 1.796 0.018 . 2 . . . . 7 TYR HB2 . 16231 1 13 . 1 1 2 2 TYR HB3 H 1 2.632 0.005 . 2 . . . . 7 TYR HB3 . 16231 1 14 . 1 1 2 2 TYR HD1 H 1 6.396 0.014 . 3 . . . . 7 TYR HD1 . 16231 1 15 . 1 1 2 2 TYR HD2 H 1 6.396 0.014 . 3 . . . . 7 TYR HD2 . 16231 1 16 . 1 1 2 2 TYR HE1 H 1 6.536 0.018 . 3 . . . . 7 TYR HE1 . 16231 1 17 . 1 1 2 2 TYR HE2 H 1 6.536 0.018 . 3 . . . . 7 TYR HE2 . 16231 1 18 . 1 1 2 2 TYR C C 13 173.318 0.008 . 1 . . . . 7 TYR C . 16231 1 19 . 1 1 2 2 TYR CA C 13 59.456 0.086 . 1 . . . . 7 TYR CA . 16231 1 20 . 1 1 2 2 TYR CB C 13 38.787 0.073 . 1 . . . . 7 TYR CB . 16231 1 21 . 1 1 2 2 TYR N N 15 124.383 0.125 . 1 . . . . 7 TYR N . 16231 1 22 . 1 1 3 3 VAL H H 1 6.995 0.007 . 1 . . . . 8 VAL H . 16231 1 23 . 1 1 3 3 VAL HA H 1 3.829 0.009 . 1 . . . . 8 VAL HA . 16231 1 24 . 1 1 3 3 VAL HB H 1 1.593 0.004 . 1 . . . . 8 VAL HB . 16231 1 25 . 1 1 3 3 VAL HG11 H 1 0.774 0.001 . 2 . . . . 8 VAL HG1 . 16231 1 26 . 1 1 3 3 VAL HG12 H 1 0.774 0.001 . 2 . . . . 8 VAL HG1 . 16231 1 27 . 1 1 3 3 VAL HG13 H 1 0.774 0.001 . 2 . . . . 8 VAL HG1 . 16231 1 28 . 1 1 3 3 VAL HG21 H 1 0.774 0.001 . 2 . . . . 8 VAL HG2 . 16231 1 29 . 1 1 3 3 VAL HG22 H 1 0.774 0.001 . 2 . . . . 8 VAL HG2 . 16231 1 30 . 1 1 3 3 VAL HG23 H 1 0.774 0.001 . 2 . . . . 8 VAL HG2 . 16231 1 31 . 1 1 3 3 VAL C C 13 174.014 0.010 . 1 . . . . 8 VAL C . 16231 1 32 . 1 1 3 3 VAL CA C 13 60.851 0.136 . 1 . . . . 8 VAL CA . 16231 1 33 . 1 1 3 3 VAL CB C 13 33.172 0.112 . 1 . . . . 8 VAL CB . 16231 1 34 . 1 1 3 3 VAL CG1 C 13 20.844 0.057 . 2 . . . . 8 VAL CG1 . 16231 1 35 . 1 1 3 3 VAL CG2 C 13 20.844 0.057 . 2 . . . . 8 VAL CG2 . 16231 1 36 . 1 1 3 3 VAL N N 15 127.390 0.102 . 1 . . . . 8 VAL N . 16231 1 37 . 1 1 4 4 VAL H H 1 8.067 0.003 . 1 . . . . 9 VAL H . 16231 1 38 . 1 1 4 4 VAL HA H 1 4.522 0.002 . 1 . . . . 9 VAL HA . 16231 1 39 . 1 1 4 4 VAL HB H 1 1.767 0.009 . 1 . . . . 9 VAL HB . 16231 1 40 . 1 1 4 4 VAL HG11 H 1 0.959 0.007 . 2 . . . . 9 VAL HG1 . 16231 1 41 . 1 1 4 4 VAL HG12 H 1 0.959 0.007 . 2 . . . . 9 VAL HG1 . 16231 1 42 . 1 1 4 4 VAL HG13 H 1 0.959 0.007 . 2 . . . . 9 VAL HG1 . 16231 1 43 . 1 1 4 4 VAL HG21 H 1 0.834 0.006 . 2 . . . . 9 VAL HG2 . 16231 1 44 . 1 1 4 4 VAL HG22 H 1 0.834 0.006 . 2 . . . . 9 VAL HG2 . 16231 1 45 . 1 1 4 4 VAL HG23 H 1 0.834 0.006 . 2 . . . . 9 VAL HG2 . 16231 1 46 . 1 1 4 4 VAL CB C 13 32.687 0.037 . 1 . . . . 9 VAL CB . 16231 1 47 . 1 1 4 4 VAL CG1 C 13 21.244 0.085 . 2 . . . . 9 VAL CG1 . 16231 1 48 . 1 1 4 4 VAL CG2 C 13 23.587 0.057 . 2 . . . . 9 VAL CG2 . 16231 1 49 . 1 1 4 4 VAL N N 15 126.277 0.108 . 1 . . . . 9 VAL N . 16231 1 50 . 1 1 5 5 PRO HA H 1 4.327 0.007 . 1 . . . . 10 PRO HA . 16231 1 51 . 1 1 5 5 PRO HB2 H 1 2.402 0.005 . 1 . . . . 10 PRO HB2 . 16231 1 52 . 1 1 5 5 PRO HB3 H 1 1.830 0.004 . 1 . . . . 10 PRO HB3 . 16231 1 53 . 1 1 5 5 PRO HD2 H 1 3.884 0.004 . 2 . . . . 10 PRO HD2 . 16231 1 54 . 1 1 5 5 PRO HD3 H 1 3.592 0.003 . 2 . . . . 10 PRO HD3 . 16231 1 55 . 1 1 5 5 PRO HG2 H 1 2.239 0.008 . 2 . . . . 10 PRO HG2 . 16231 1 56 . 1 1 5 5 PRO HG3 H 1 2.239 0.008 . 2 . . . . 10 PRO HG3 . 16231 1 57 . 1 1 5 5 PRO C C 13 175.074 0.003 . 1 . . . . 10 PRO C . 16231 1 58 . 1 1 5 5 PRO CA C 13 62.826 0.100 . 1 . . . . 10 PRO CA . 16231 1 59 . 1 1 5 5 PRO CB C 13 32.293 0.065 . 1 . . . . 10 PRO CB . 16231 1 60 . 1 1 5 5 PRO CD C 13 50.550 0.310 . 1 . . . . 10 PRO CD . 16231 1 61 . 1 1 5 5 PRO CG C 13 27.574 0.073 . 1 . . . . 10 PRO CG . 16231 1 62 . 1 1 6 6 SER H H 1 8.123 0.004 . 1 . . . . 11 SER H . 16231 1 63 . 1 1 6 6 SER HA H 1 4.174 0.002 . 1 . . . . 11 SER HA . 16231 1 64 . 1 1 6 6 SER HB2 H 1 3.792 0.004 . 2 . . . . 11 SER HB2 . 16231 1 65 . 1 1 6 6 SER HB3 H 1 4.043 0.011 . 2 . . . . 11 SER HB3 . 16231 1 66 . 1 1 6 6 SER C C 13 174.662 0.010 . 1 . . . . 11 SER C . 16231 1 67 . 1 1 6 6 SER CA C 13 58.729 0.080 . 1 . . . . 11 SER CA . 16231 1 68 . 1 1 6 6 SER CB C 13 63.467 0.040 . 1 . . . . 11 SER CB . 16231 1 69 . 1 1 6 6 SER N N 15 115.867 0.127 . 1 . . . . 11 SER N . 16231 1 70 . 1 1 7 7 ALA H H 1 8.823 0.003 . 1 . . . . 12 ALA H . 16231 1 71 . 1 1 7 7 ALA HA H 1 4.200 0.008 . 1 . . . . 12 ALA HA . 16231 1 72 . 1 1 7 7 ALA HB1 H 1 1.162 0.004 . 1 . . . . 12 ALA HB . 16231 1 73 . 1 1 7 7 ALA HB2 H 1 1.162 0.004 . 1 . . . . 12 ALA HB . 16231 1 74 . 1 1 7 7 ALA HB3 H 1 1.162 0.004 . 1 . . . . 12 ALA HB . 16231 1 75 . 1 1 7 7 ALA C C 13 176.680 0.010 . 1 . . . . 12 ALA C . 16231 1 76 . 1 1 7 7 ALA CA C 13 52.856 0.114 . 1 . . . . 12 ALA CA . 16231 1 77 . 1 1 7 7 ALA CB C 13 18.275 0.134 . 1 . . . . 12 ALA CB . 16231 1 78 . 1 1 7 7 ALA N N 15 127.434 0.057 . 1 . . . . 12 ALA N . 16231 1 79 . 1 1 8 8 LYS H H 1 8.959 0.003 . 1 . . . . 13 LYS H . 16231 1 80 . 1 1 8 8 LYS HA H 1 4.391 0.008 . 1 . . . . 13 LYS HA . 16231 1 81 . 1 1 8 8 LYS HB2 H 1 1.628 0.007 . 2 . . . . 13 LYS HB2 . 16231 1 82 . 1 1 8 8 LYS HB3 H 1 1.662 0.001 . 2 . . . . 13 LYS HB3 . 16231 1 83 . 1 1 8 8 LYS C C 13 175.079 0.010 . 1 . . . . 13 LYS C . 16231 1 84 . 1 1 8 8 LYS CA C 13 54.944 0.123 . 1 . . . . 13 LYS CA . 16231 1 85 . 1 1 8 8 LYS CB C 13 33.511 0.185 . 1 . . . . 13 LYS CB . 16231 1 86 . 1 1 8 8 LYS CD C 13 29.447 0.010 . 1 . . . . 13 LYS CD . 16231 1 87 . 1 1 8 8 LYS CE C 13 41.852 0.010 . 1 . . . . 13 LYS CE . 16231 1 88 . 1 1 8 8 LYS CG C 13 25.269 0.010 . 1 . . . . 13 LYS CG . 16231 1 89 . 1 1 8 8 LYS N N 15 123.228 0.145 . 1 . . . . 13 LYS N . 16231 1 90 . 1 1 9 9 LEU H H 1 8.315 0.005 . 1 . . . . 14 LEU H . 16231 1 91 . 1 1 9 9 LEU HA H 1 4.495 0.008 . 1 . . . . 14 LEU HA . 16231 1 92 . 1 1 9 9 LEU HB2 H 1 -0.833 0.008 . 1 . . . . 14 LEU HB2 . 16231 1 93 . 1 1 9 9 LEU HB3 H 1 -1.182 0.013 . 1 . . . . 14 LEU HB3 . 16231 1 94 . 1 1 9 9 LEU HD11 H 1 0.020 0.016 . 1 . . . . 14 LEU HD1 . 16231 1 95 . 1 1 9 9 LEU HD12 H 1 0.020 0.016 . 1 . . . . 14 LEU HD1 . 16231 1 96 . 1 1 9 9 LEU HD13 H 1 0.020 0.016 . 1 . . . . 14 LEU HD1 . 16231 1 97 . 1 1 9 9 LEU HD21 H 1 -0.108 0.010 . 1 . . . . 14 LEU HD2 . 16231 1 98 . 1 1 9 9 LEU HD22 H 1 -0.108 0.010 . 1 . . . . 14 LEU HD2 . 16231 1 99 . 1 1 9 9 LEU HD23 H 1 -0.108 0.010 . 1 . . . . 14 LEU HD2 . 16231 1 100 . 1 1 9 9 LEU HG H 1 0.646 0.006 . 1 . . . . 14 LEU HG . 16231 1 101 . 1 1 9 9 LEU C C 13 174.127 0.010 . 1 . . . . 14 LEU C . 16231 1 102 . 1 1 9 9 LEU CA C 13 56.384 0.054 . 1 . . . . 14 LEU CA . 16231 1 103 . 1 1 9 9 LEU CB C 13 39.021 0.154 . 1 . . . . 14 LEU CB . 16231 1 104 . 1 1 9 9 LEU CD1 C 13 25.396 0.041 . 1 . . . . 14 LEU CD1 . 16231 1 105 . 1 1 9 9 LEU CD2 C 13 26.527 0.090 . 1 . . . . 14 LEU CD2 . 16231 1 106 . 1 1 9 9 LEU CG C 13 30.325 0.100 . 1 . . . . 14 LEU CG . 16231 1 107 . 1 1 9 9 LEU N N 15 132.849 0.137 . 1 . . . . 14 LEU N . 16231 1 108 . 1 1 10 10 GLU H H 1 8.411 0.006 . 1 . . . . 15 GLU H . 16231 1 109 . 1 1 10 10 GLU HA H 1 4.379 0.008 . 1 . . . . 15 GLU HA . 16231 1 110 . 1 1 10 10 GLU HB2 H 1 1.639 0.010 . 2 . . . . 15 GLU HB2 . 16231 1 111 . 1 1 10 10 GLU HB3 H 1 1.710 0.010 . 2 . . . . 15 GLU HB3 . 16231 1 112 . 1 1 10 10 GLU C C 13 173.193 0.010 . 1 . . . . 15 GLU C . 16231 1 113 . 1 1 10 10 GLU CA C 13 54.925 0.139 . 1 . . . . 15 GLU CA . 16231 1 114 . 1 1 10 10 GLU CB C 13 35.969 0.082 . 1 . . . . 15 GLU CB . 16231 1 115 . 1 1 10 10 GLU N N 15 117.118 0.065 . 1 . . . . 15 GLU N . 16231 1 116 . 1 1 11 11 ALA H H 1 9.500 0.006 . 1 . . . . 16 ALA H . 16231 1 117 . 1 1 11 11 ALA HA H 1 4.815 0.010 . 1 . . . . 16 ALA HA . 16231 1 118 . 1 1 11 11 ALA HB1 H 1 1.409 0.003 . 1 . . . . 16 ALA HB . 16231 1 119 . 1 1 11 11 ALA HB2 H 1 1.409 0.003 . 1 . . . . 16 ALA HB . 16231 1 120 . 1 1 11 11 ALA HB3 H 1 1.409 0.003 . 1 . . . . 16 ALA HB . 16231 1 121 . 1 1 11 11 ALA C C 13 174.798 0.005 . 1 . . . . 16 ALA C . 16231 1 122 . 1 1 11 11 ALA CA C 13 50.493 0.076 . 1 . . . . 16 ALA CA . 16231 1 123 . 1 1 11 11 ALA CB C 13 20.036 0.041 . 1 . . . . 16 ALA CB . 16231 1 124 . 1 1 11 11 ALA N N 15 127.968 0.090 . 1 . . . . 16 ALA N . 16231 1 125 . 1 1 12 12 ILE H H 1 7.725 0.004 . 1 . . . . 17 ILE H . 16231 1 126 . 1 1 12 12 ILE HA H 1 4.621 0.005 . 1 . . . . 17 ILE HA . 16231 1 127 . 1 1 12 12 ILE HB H 1 1.573 0.008 . 1 . . . . 17 ILE HB . 16231 1 128 . 1 1 12 12 ILE HD11 H 1 0.344 0.006 . 1 . . . . 17 ILE HD1 . 16231 1 129 . 1 1 12 12 ILE HD12 H 1 0.344 0.006 . 1 . . . . 17 ILE HD1 . 16231 1 130 . 1 1 12 12 ILE HD13 H 1 0.344 0.006 . 1 . . . . 17 ILE HD1 . 16231 1 131 . 1 1 12 12 ILE HG12 H 1 1.065 0.020 . 1 . . . . 17 ILE HG12 . 16231 1 132 . 1 1 12 12 ILE HG13 H 1 1.065 0.020 . 1 . . . . 17 ILE HG13 . 16231 1 133 . 1 1 12 12 ILE HG21 H 1 0.778 0.007 . 1 . . . . 17 ILE HG2 . 16231 1 134 . 1 1 12 12 ILE HG22 H 1 0.778 0.007 . 1 . . . . 17 ILE HG2 . 16231 1 135 . 1 1 12 12 ILE HG23 H 1 0.778 0.007 . 1 . . . . 17 ILE HG2 . 16231 1 136 . 1 1 12 12 ILE C C 13 175.229 0.010 . 1 . . . . 17 ILE C . 16231 1 137 . 1 1 12 12 ILE CA C 13 58.392 0.095 . 1 . . . . 17 ILE CA . 16231 1 138 . 1 1 12 12 ILE CB C 13 36.821 0.085 . 1 . . . . 17 ILE CB . 16231 1 139 . 1 1 12 12 ILE CD1 C 13 10.613 0.110 . 1 . . . . 17 ILE CD1 . 16231 1 140 . 1 1 12 12 ILE CG1 C 13 27.261 0.010 . 1 . . . . 17 ILE CG1 . 16231 1 141 . 1 1 12 12 ILE CG2 C 13 17.744 0.130 . 1 . . . . 17 ILE CG2 . 16231 1 142 . 1 1 12 12 ILE N N 15 124.641 0.065 . 1 . . . . 17 ILE N . 16231 1 143 . 1 1 13 13 TYR H H 1 8.855 0.004 . 1 . . . . 18 TYR H . 16231 1 144 . 1 1 13 13 TYR HA H 1 4.597 0.006 . 1 . . . . 18 TYR HA . 16231 1 145 . 1 1 13 13 TYR HB2 H 1 2.541 0.013 . 2 . . . . 18 TYR HB2 . 16231 1 146 . 1 1 13 13 TYR HB3 H 1 2.614 0.004 . 2 . . . . 18 TYR HB3 . 16231 1 147 . 1 1 13 13 TYR HD1 H 1 6.705 0.002 . 3 . . . . 18 TYR HD1 . 16231 1 148 . 1 1 13 13 TYR HD2 H 1 6.705 0.002 . 3 . . . . 18 TYR HD2 . 16231 1 149 . 1 1 13 13 TYR CA C 13 54.292 0.100 . 1 . . . . 18 TYR CA . 16231 1 150 . 1 1 13 13 TYR CB C 13 41.131 0.047 . 1 . . . . 18 TYR CB . 16231 1 151 . 1 1 13 13 TYR N N 15 126.868 0.119 . 1 . . . . 18 TYR N . 16231 1 152 . 1 1 14 14 PRO HA H 1 3.315 0.004 . 1 . . . . 19 PRO HA . 16231 1 153 . 1 1 14 14 PRO HB2 H 1 1.315 0.009 . 2 . . . . 19 PRO HB2 . 16231 1 154 . 1 1 14 14 PRO HB3 H 1 1.697 0.006 . 2 . . . . 19 PRO HB3 . 16231 1 155 . 1 1 14 14 PRO HD2 H 1 3.200 0.007 . 2 . . . . 19 PRO HD2 . 16231 1 156 . 1 1 14 14 PRO HD3 H 1 3.599 0.004 . 2 . . . . 19 PRO HD3 . 16231 1 157 . 1 1 14 14 PRO HG2 H 1 1.642 0.008 . 2 . . . . 19 PRO HG2 . 16231 1 158 . 1 1 14 14 PRO HG3 H 1 1.642 0.008 . 2 . . . . 19 PRO HG3 . 16231 1 159 . 1 1 14 14 PRO C C 13 175.439 0.010 . 1 . . . . 19 PRO C . 16231 1 160 . 1 1 14 14 PRO CA C 13 63.775 0.071 . 1 . . . . 19 PRO CA . 16231 1 161 . 1 1 14 14 PRO CB C 13 33.854 0.175 . 1 . . . . 19 PRO CB . 16231 1 162 . 1 1 14 14 PRO CD C 13 49.703 0.077 . 1 . . . . 19 PRO CD . 16231 1 163 . 1 1 14 14 PRO CG C 13 24.355 0.087 . 1 . . . . 19 PRO CG . 16231 1 164 . 1 1 15 15 ARG H H 1 7.113 0.004 . 1 . . . . 20 ARG H . 16231 1 165 . 1 1 15 15 ARG HA H 1 4.814 0.009 . 1 . . . . 20 ARG HA . 16231 1 166 . 1 1 15 15 ARG HB2 H 1 1.551 0.001 . 2 . . . . 20 ARG HB2 . 16231 1 167 . 1 1 15 15 ARG HB3 H 1 1.715 0.008 . 2 . . . . 20 ARG HB3 . 16231 1 168 . 1 1 15 15 ARG HD2 H 1 3.165 0.005 . 2 . . . . 20 ARG HD2 . 16231 1 169 . 1 1 15 15 ARG HD3 H 1 3.165 0.005 . 2 . . . . 20 ARG HD3 . 16231 1 170 . 1 1 15 15 ARG HG2 H 1 1.396 0.003 . 2 . . . . 20 ARG HG2 . 16231 1 171 . 1 1 15 15 ARG HG3 H 1 1.476 0.002 . 2 . . . . 20 ARG HG3 . 16231 1 172 . 1 1 15 15 ARG CA C 13 55.528 0.067 . 1 . . . . 20 ARG CA . 16231 1 173 . 1 1 15 15 ARG CB C 13 33.643 0.108 . 1 . . . . 20 ARG CB . 16231 1 174 . 1 1 15 15 ARG CD C 13 43.544 0.010 . 1 . . . . 20 ARG CD . 16231 1 175 . 1 1 15 15 ARG CG C 13 26.176 0.148 . 1 . . . . 20 ARG CG . 16231 1 176 . 1 1 15 15 ARG N N 15 119.212 0.131 . 1 . . . . 20 ARG N . 16231 1 177 . 1 1 16 16 GLY H H 1 8.542 0.007 . 1 . . . . 21 GLY H . 16231 1 178 . 1 1 16 16 GLY HA2 H 1 4.470 0.014 . 1 . . . . 21 GLY HA2 . 16231 1 179 . 1 1 16 16 GLY HA3 H 1 4.034 0.008 . 1 . . . . 21 GLY HA3 . 16231 1 180 . 1 1 16 16 GLY C C 13 172.725 0.009 . 1 . . . . 21 GLY C . 16231 1 181 . 1 1 16 16 GLY CA C 13 44.654 0.068 . 1 . . . . 21 GLY CA . 16231 1 182 . 1 1 16 16 GLY N N 15 107.747 0.151 . 1 . . . . 21 GLY N . 16231 1 183 . 1 1 17 17 LEU H H 1 8.306 0.003 . 1 . . . . 22 LEU H . 16231 1 184 . 1 1 17 17 LEU HA H 1 5.113 0.009 . 1 . . . . 22 LEU HA . 16231 1 185 . 1 1 17 17 LEU HB2 H 1 1.229 0.006 . 1 . . . . 22 LEU HB2 . 16231 1 186 . 1 1 17 17 LEU HB3 H 1 1.113 0.005 . 1 . . . . 22 LEU HB3 . 16231 1 187 . 1 1 17 17 LEU HD11 H 1 0.387 0.011 . 1 . . . . 22 LEU HD1 . 16231 1 188 . 1 1 17 17 LEU HD12 H 1 0.387 0.011 . 1 . . . . 22 LEU HD1 . 16231 1 189 . 1 1 17 17 LEU HD13 H 1 0.387 0.011 . 1 . . . . 22 LEU HD1 . 16231 1 190 . 1 1 17 17 LEU HD21 H 1 -0.428 0.009 . 1 . . . . 22 LEU HD2 . 16231 1 191 . 1 1 17 17 LEU HD22 H 1 -0.428 0.009 . 1 . . . . 22 LEU HD2 . 16231 1 192 . 1 1 17 17 LEU HD23 H 1 -0.428 0.009 . 1 . . . . 22 LEU HD2 . 16231 1 193 . 1 1 17 17 LEU HG H 1 0.722 0.011 . 1 . . . . 22 LEU HG . 16231 1 194 . 1 1 17 17 LEU C C 13 174.516 0.010 . 1 . . . . 22 LEU C . 16231 1 195 . 1 1 17 17 LEU CA C 13 53.380 0.125 . 1 . . . . 22 LEU CA . 16231 1 196 . 1 1 17 17 LEU CB C 13 46.453 0.081 . 1 . . . . 22 LEU CB . 16231 1 197 . 1 1 17 17 LEU CD1 C 13 21.938 0.030 . 1 . . . . 22 LEU CD1 . 16231 1 198 . 1 1 17 17 LEU CD2 C 13 24.699 0.057 . 1 . . . . 22 LEU CD2 . 16231 1 199 . 1 1 17 17 LEU CG C 13 27.697 0.127 . 1 . . . . 22 LEU CG . 16231 1 200 . 1 1 17 17 LEU N N 15 121.971 0.071 . 1 . . . . 22 LEU N . 16231 1 201 . 1 1 18 18 ARG H H 1 8.903 0.007 . 1 . . . . 23 ARG H . 16231 1 202 . 1 1 18 18 ARG HA H 1 4.997 0.013 . 1 . . . . 23 ARG HA . 16231 1 203 . 1 1 18 18 ARG HB2 H 1 1.715 0.010 . 2 . . . . 23 ARG HB2 . 16231 1 204 . 1 1 18 18 ARG HB3 H 1 1.715 0.010 . 2 . . . . 23 ARG HB3 . 16231 1 205 . 1 1 18 18 ARG C C 13 172.507 0.011 . 1 . . . . 23 ARG C . 16231 1 206 . 1 1 18 18 ARG CA C 13 55.022 0.068 . 1 . . . . 23 ARG CA . 16231 1 207 . 1 1 18 18 ARG CB C 13 35.399 0.043 . 1 . . . . 23 ARG CB . 16231 1 208 . 1 1 18 18 ARG CD C 13 44.150 0.010 . 1 . . . . 23 ARG CD . 16231 1 209 . 1 1 18 18 ARG CG C 13 25.896 0.010 . 1 . . . . 23 ARG CG . 16231 1 210 . 1 1 18 18 ARG N N 15 130.606 0.148 . 1 . . . . 23 ARG N . 16231 1 211 . 1 1 19 19 VAL H H 1 8.983 0.008 . 1 . . . . 24 VAL H . 16231 1 212 . 1 1 19 19 VAL HA H 1 4.827 0.007 . 1 . . . . 24 VAL HA . 16231 1 213 . 1 1 19 19 VAL HB H 1 1.195 0.006 . 1 . . . . 24 VAL HB . 16231 1 214 . 1 1 19 19 VAL HG11 H 1 0.287 0.008 . 1 . . . . 24 VAL HG1 . 16231 1 215 . 1 1 19 19 VAL HG12 H 1 0.287 0.008 . 1 . . . . 24 VAL HG1 . 16231 1 216 . 1 1 19 19 VAL HG13 H 1 0.287 0.008 . 1 . . . . 24 VAL HG1 . 16231 1 217 . 1 1 19 19 VAL HG21 H 1 -0.382 0.007 . 1 . . . . 24 VAL HG2 . 16231 1 218 . 1 1 19 19 VAL HG22 H 1 -0.382 0.007 . 1 . . . . 24 VAL HG2 . 16231 1 219 . 1 1 19 19 VAL HG23 H 1 -0.382 0.007 . 1 . . . . 24 VAL HG2 . 16231 1 220 . 1 1 19 19 VAL C C 13 174.434 0.010 . 1 . . . . 24 VAL C . 16231 1 221 . 1 1 19 19 VAL CA C 13 60.309 0.112 . 1 . . . . 24 VAL CA . 16231 1 222 . 1 1 19 19 VAL CB C 13 35.078 0.128 . 1 . . . . 24 VAL CB . 16231 1 223 . 1 1 19 19 VAL CG1 C 13 20.272 0.119 . 1 . . . . 24 VAL CG1 . 16231 1 224 . 1 1 19 19 VAL CG2 C 13 18.782 0.060 . 1 . . . . 24 VAL CG2 . 16231 1 225 . 1 1 19 19 VAL N N 15 125.641 0.088 . 1 . . . . 24 VAL N . 16231 1 226 . 1 1 20 20 SER H H 1 8.921 0.006 . 1 . . . . 25 SER H . 16231 1 227 . 1 1 20 20 SER HA H 1 5.872 0.007 . 1 . . . . 25 SER HA . 16231 1 228 . 1 1 20 20 SER HB2 H 1 3.823 0.010 . 1 . . . . 25 SER HB2 . 16231 1 229 . 1 1 20 20 SER HB3 H 1 3.600 0.010 . 1 . . . . 25 SER HB3 . 16231 1 230 . 1 1 20 20 SER C C 13 172.862 0.010 . 1 . . . . 25 SER C . 16231 1 231 . 1 1 20 20 SER CA C 13 56.996 0.072 . 1 . . . . 25 SER CA . 16231 1 232 . 1 1 20 20 SER CB C 13 69.091 0.092 . 1 . . . . 25 SER CB . 16231 1 233 . 1 1 20 20 SER N N 15 118.386 0.127 . 1 . . . . 25 SER N . 16231 1 234 . 1 1 21 21 ILE H H 1 7.966 0.004 . 1 . . . . 26 ILE H . 16231 1 235 . 1 1 21 21 ILE HA H 1 4.770 0.004 . 1 . . . . 26 ILE HA . 16231 1 236 . 1 1 21 21 ILE HB H 1 1.616 0.006 . 1 . . . . 26 ILE HB . 16231 1 237 . 1 1 21 21 ILE HD11 H 1 0.399 0.004 . 1 . . . . 26 ILE HD1 . 16231 1 238 . 1 1 21 21 ILE HD12 H 1 0.399 0.004 . 1 . . . . 26 ILE HD1 . 16231 1 239 . 1 1 21 21 ILE HD13 H 1 0.399 0.004 . 1 . . . . 26 ILE HD1 . 16231 1 240 . 1 1 21 21 ILE HG12 H 1 1.217 0.007 . 1 . . . . 26 ILE HG12 . 16231 1 241 . 1 1 21 21 ILE HG13 H 1 -0.257 0.006 . 1 . . . . 26 ILE HG13 . 16231 1 242 . 1 1 21 21 ILE HG21 H 1 0.673 0.006 . 1 . . . . 26 ILE HG2 . 16231 1 243 . 1 1 21 21 ILE HG22 H 1 0.673 0.006 . 1 . . . . 26 ILE HG2 . 16231 1 244 . 1 1 21 21 ILE HG23 H 1 0.673 0.006 . 1 . . . . 26 ILE HG2 . 16231 1 245 . 1 1 21 21 ILE CA C 13 58.127 0.035 . 1 . . . . 26 ILE CA . 16231 1 246 . 1 1 21 21 ILE CB C 13 41.558 0.160 . 1 . . . . 26 ILE CB . 16231 1 247 . 1 1 21 21 ILE CD1 C 13 16.698 0.091 . 1 . . . . 26 ILE CD1 . 16231 1 248 . 1 1 21 21 ILE CG1 C 13 24.022 0.113 . 1 . . . . 26 ILE CG1 . 16231 1 249 . 1 1 21 21 ILE CG2 C 13 18.956 0.094 . 1 . . . . 26 ILE CG2 . 16231 1 250 . 1 1 21 21 ILE N N 15 109.563 0.058 . 1 . . . . 26 ILE N . 16231 1 251 . 1 1 22 22 PRO HA H 1 4.723 0.004 . 1 . . . . 27 PRO HA . 16231 1 252 . 1 1 22 22 PRO HB2 H 1 1.398 0.010 . 2 . . . . 27 PRO HB2 . 16231 1 253 . 1 1 22 22 PRO HB3 H 1 1.398 0.010 . 2 . . . . 27 PRO HB3 . 16231 1 254 . 1 1 22 22 PRO HD2 H 1 3.724 0.006 . 2 . . . . 27 PRO HD2 . 16231 1 255 . 1 1 22 22 PRO HD3 H 1 3.601 0.015 . 2 . . . . 27 PRO HD3 . 16231 1 256 . 1 1 22 22 PRO HG2 H 1 2.200 0.010 . 2 . . . . 27 PRO HG2 . 16231 1 257 . 1 1 22 22 PRO HG3 H 1 2.200 0.010 . 2 . . . . 27 PRO HG3 . 16231 1 258 . 1 1 22 22 PRO C C 13 175.389 0.010 . 1 . . . . 27 PRO C . 16231 1 259 . 1 1 22 22 PRO CA C 13 61.999 0.157 . 1 . . . . 27 PRO CA . 16231 1 260 . 1 1 22 22 PRO CB C 13 31.625 0.074 . 1 . . . . 27 PRO CB . 16231 1 261 . 1 1 22 22 PRO CD C 13 50.392 0.067 . 1 . . . . 27 PRO CD . 16231 1 262 . 1 1 22 22 PRO CG C 13 26.531 0.010 . 1 . . . . 27 PRO CG . 16231 1 263 . 1 1 23 23 ASP H H 1 8.197 0.003 . 1 . . . . 28 ASP H . 16231 1 264 . 1 1 23 23 ASP HA H 1 4.630 0.007 . 1 . . . . 28 ASP HA . 16231 1 265 . 1 1 23 23 ASP HB2 H 1 2.263 0.013 . 2 . . . . 28 ASP HB2 . 16231 1 266 . 1 1 23 23 ASP HB3 H 1 2.521 0.005 . 2 . . . . 28 ASP HB3 . 16231 1 267 . 1 1 23 23 ASP CA C 13 55.383 0.106 . 1 . . . . 28 ASP CA . 16231 1 268 . 1 1 23 23 ASP CB C 13 41.786 0.180 . 1 . . . . 28 ASP CB . 16231 1 269 . 1 1 23 23 ASP N N 15 114.288 0.169 . 1 . . . . 28 ASP N . 16231 1 270 . 1 1 24 24 ASP H H 1 5.360 0.008 . 1 . . . . 29 ASP H . 16231 1 271 . 1 1 24 24 ASP HA H 1 4.618 0.007 . 1 . . . . 29 ASP HA . 16231 1 272 . 1 1 24 24 ASP HB2 H 1 2.103 0.014 . 2 . . . . 29 ASP HB2 . 16231 1 273 . 1 1 24 24 ASP HB3 H 1 2.381 0.012 . 2 . . . . 29 ASP HB3 . 16231 1 274 . 1 1 24 24 ASP C C 13 173.613 0.010 . 1 . . . . 29 ASP C . 16231 1 275 . 1 1 24 24 ASP CA C 13 52.729 0.122 . 1 . . . . 29 ASP CA . 16231 1 276 . 1 1 24 24 ASP CB C 13 39.930 0.075 . 1 . . . . 29 ASP CB . 16231 1 277 . 1 1 25 25 GLY H H 1 7.817 0.003 . 1 . . . . 30 GLY H . 16231 1 278 . 1 1 25 25 GLY HA2 H 1 3.754 0.005 . 1 . . . . 30 GLY HA2 . 16231 1 279 . 1 1 25 25 GLY HA3 H 1 3.849 0.016 . 1 . . . . 30 GLY HA3 . 16231 1 280 . 1 1 25 25 GLY C C 13 176.275 0.003 . 1 . . . . 30 GLY C . 16231 1 281 . 1 1 25 25 GLY CA C 13 46.518 0.147 . 1 . . . . 30 GLY CA . 16231 1 282 . 1 1 25 25 GLY N N 15 105.789 0.075 . 1 . . . . 30 GLY N . 16231 1 283 . 1 1 26 26 PHE H H 1 8.363 0.005 . 1 . . . . 31 PHE H . 16231 1 284 . 1 1 26 26 PHE HA H 1 5.465 0.006 . 1 . . . . 31 PHE HA . 16231 1 285 . 1 1 26 26 PHE HB2 H 1 2.628 0.011 . 1 . . . . 31 PHE HB2 . 16231 1 286 . 1 1 26 26 PHE HB3 H 1 3.022 0.006 . 1 . . . . 31 PHE HB3 . 16231 1 287 . 1 1 26 26 PHE HD1 H 1 6.793 0.003 . 3 . . . . 31 PHE HD1 . 16231 1 288 . 1 1 26 26 PHE HD2 H 1 6.793 0.003 . 3 . . . . 31 PHE HD2 . 16231 1 289 . 1 1 26 26 PHE HE1 H 1 7.565 0.013 . 3 . . . . 31 PHE HE1 . 16231 1 290 . 1 1 26 26 PHE HE2 H 1 7.565 0.013 . 3 . . . . 31 PHE HE2 . 16231 1 291 . 1 1 26 26 PHE C C 13 176.529 0.010 . 1 . . . . 31 PHE C . 16231 1 292 . 1 1 26 26 PHE CA C 13 55.187 0.068 . 1 . . . . 31 PHE CA . 16231 1 293 . 1 1 26 26 PHE CB C 13 39.078 0.133 . 1 . . . . 31 PHE CB . 16231 1 294 . 1 1 26 26 PHE N N 15 118.957 0.083 . 1 . . . . 31 PHE N . 16231 1 295 . 1 1 27 27 SER H H 1 8.960 0.004 . 1 . . . . 32 SER H . 16231 1 296 . 1 1 27 27 SER HA H 1 5.041 0.004 . 1 . . . . 32 SER HA . 16231 1 297 . 1 1 27 27 SER HB2 H 1 3.912 0.007 . 2 . . . . 32 SER HB2 . 16231 1 298 . 1 1 27 27 SER HB3 H 1 3.912 0.007 . 2 . . . . 32 SER HB3 . 16231 1 299 . 1 1 27 27 SER C C 13 172.910 0.010 . 1 . . . . 32 SER C . 16231 1 300 . 1 1 27 27 SER CA C 13 58.218 0.057 . 1 . . . . 32 SER CA . 16231 1 301 . 1 1 27 27 SER CB C 13 64.661 0.049 . 1 . . . . 32 SER CB . 16231 1 302 . 1 1 27 27 SER N N 15 108.686 0.066 . 1 . . . . 32 SER N . 16231 1 303 . 1 1 28 28 LEU H H 1 6.796 0.004 . 1 . . . . 33 LEU H . 16231 1 304 . 1 1 28 28 LEU HA H 1 4.279 0.004 . 1 . . . . 33 LEU HA . 16231 1 305 . 1 1 28 28 LEU HB2 H 1 1.084 0.006 . 1 . . . . 33 LEU HB2 . 16231 1 306 . 1 1 28 28 LEU HB3 H 1 1.833 0.004 . 1 . . . . 33 LEU HB3 . 16231 1 307 . 1 1 28 28 LEU HD11 H 1 0.941 0.003 . 1 . . . . 33 LEU HD1 . 16231 1 308 . 1 1 28 28 LEU HD12 H 1 0.941 0.003 . 1 . . . . 33 LEU HD1 . 16231 1 309 . 1 1 28 28 LEU HD13 H 1 0.941 0.003 . 1 . . . . 33 LEU HD1 . 16231 1 310 . 1 1 28 28 LEU HD21 H 1 0.832 0.008 . 1 . . . . 33 LEU HD2 . 16231 1 311 . 1 1 28 28 LEU HD22 H 1 0.832 0.008 . 1 . . . . 33 LEU HD2 . 16231 1 312 . 1 1 28 28 LEU HD23 H 1 0.832 0.008 . 1 . . . . 33 LEU HD2 . 16231 1 313 . 1 1 28 28 LEU HG H 1 1.509 0.016 . 1 . . . . 33 LEU HG . 16231 1 314 . 1 1 28 28 LEU C C 13 172.917 0.010 . 1 . . . . 33 LEU C . 16231 1 315 . 1 1 28 28 LEU CA C 13 56.221 0.101 . 1 . . . . 33 LEU CA . 16231 1 316 . 1 1 28 28 LEU CB C 13 45.835 0.059 . 1 . . . . 33 LEU CB . 16231 1 317 . 1 1 28 28 LEU CD1 C 13 24.704 0.171 . 1 . . . . 33 LEU CD1 . 16231 1 318 . 1 1 28 28 LEU CD2 C 13 26.043 0.106 . 1 . . . . 33 LEU CD2 . 16231 1 319 . 1 1 28 28 LEU CG C 13 27.468 0.216 . 1 . . . . 33 LEU CG . 16231 1 320 . 1 1 28 28 LEU N N 15 123.139 0.074 . 1 . . . . 33 LEU N . 16231 1 321 . 1 1 29 29 PHE H H 1 7.917 0.006 . 1 . . . . 34 PHE H . 16231 1 322 . 1 1 29 29 PHE HA H 1 5.327 0.007 . 1 . . . . 34 PHE HA . 16231 1 323 . 1 1 29 29 PHE HB2 H 1 2.716 0.009 . 1 . . . . 34 PHE HB2 . 16231 1 324 . 1 1 29 29 PHE HB3 H 1 2.425 0.006 . 1 . . . . 34 PHE HB3 . 16231 1 325 . 1 1 29 29 PHE HD1 H 1 6.982 0.007 . 3 . . . . 34 PHE HD1 . 16231 1 326 . 1 1 29 29 PHE HD2 H 1 6.982 0.007 . 3 . . . . 34 PHE HD2 . 16231 1 327 . 1 1 29 29 PHE HE1 H 1 6.970 0.007 . 3 . . . . 34 PHE HE1 . 16231 1 328 . 1 1 29 29 PHE HE2 H 1 6.970 0.007 . 3 . . . . 34 PHE HE2 . 16231 1 329 . 1 1 29 29 PHE HZ H 1 6.718 0.010 . 1 . . . . 34 PHE HZ . 16231 1 330 . 1 1 29 29 PHE C C 13 171.518 0.006 . 1 . . . . 34 PHE C . 16231 1 331 . 1 1 29 29 PHE CA C 13 55.317 0.042 . 1 . . . . 34 PHE CA . 16231 1 332 . 1 1 29 29 PHE CB C 13 43.507 0.097 . 1 . . . . 34 PHE CB . 16231 1 333 . 1 1 29 29 PHE N N 15 123.033 0.156 . 1 . . . . 34 PHE N . 16231 1 334 . 1 1 30 30 ALA H H 1 9.484 0.003 . 1 . . . . 35 ALA H . 16231 1 335 . 1 1 30 30 ALA HA H 1 5.107 0.007 . 1 . . . . 35 ALA HA . 16231 1 336 . 1 1 30 30 ALA HB1 H 1 1.225 0.006 . 1 . . . . 35 ALA HB . 16231 1 337 . 1 1 30 30 ALA HB2 H 1 1.225 0.006 . 1 . . . . 35 ALA HB . 16231 1 338 . 1 1 30 30 ALA HB3 H 1 1.225 0.006 . 1 . . . . 35 ALA HB . 16231 1 339 . 1 1 30 30 ALA C C 13 174.531 0.010 . 1 . . . . 35 ALA C . 16231 1 340 . 1 1 30 30 ALA CA C 13 50.003 0.091 . 1 . . . . 35 ALA CA . 16231 1 341 . 1 1 30 30 ALA CB C 13 23.121 0.104 . 1 . . . . 35 ALA CB . 16231 1 342 . 1 1 30 30 ALA N N 15 130.864 0.045 . 1 . . . . 35 ALA N . 16231 1 343 . 1 1 31 31 PHE H H 1 7.243 0.005 . 1 . . . . 36 PHE H . 16231 1 344 . 1 1 31 31 PHE HA H 1 4.167 0.010 . 1 . . . . 36 PHE HA . 16231 1 345 . 1 1 31 31 PHE HB2 H 1 1.681 0.008 . 1 . . . . 36 PHE HB2 . 16231 1 346 . 1 1 31 31 PHE HB3 H 1 2.162 0.009 . 1 . . . . 36 PHE HB3 . 16231 1 347 . 1 1 31 31 PHE HD1 H 1 6.684 0.013 . 3 . . . . 36 PHE HD1 . 16231 1 348 . 1 1 31 31 PHE HD2 H 1 6.684 0.013 . 3 . . . . 36 PHE HD2 . 16231 1 349 . 1 1 31 31 PHE HE1 H 1 6.439 0.020 . 3 . . . . 36 PHE HE1 . 16231 1 350 . 1 1 31 31 PHE HE2 H 1 6.439 0.020 . 3 . . . . 36 PHE HE2 . 16231 1 351 . 1 1 31 31 PHE C C 13 171.513 0.003 . 1 . . . . 36 PHE C . 16231 1 352 . 1 1 31 31 PHE CA C 13 55.687 0.100 . 1 . . . . 36 PHE CA . 16231 1 353 . 1 1 31 31 PHE CB C 13 42.334 0.083 . 1 . . . . 36 PHE CB . 16231 1 354 . 1 1 31 31 PHE N N 15 117.139 0.099 . 1 . . . . 36 PHE N . 16231 1 355 . 1 1 32 32 HIS H H 1 6.681 0.005 . 1 . . . . 37 HIS H . 16231 1 356 . 1 1 32 32 HIS HA H 1 4.865 0.010 . 1 . . . . 37 HIS HA . 16231 1 357 . 1 1 32 32 HIS HB2 H 1 2.095 0.018 . 1 . . . . 37 HIS HB2 . 16231 1 358 . 1 1 32 32 HIS HB3 H 1 1.117 0.009 . 1 . . . . 37 HIS HB3 . 16231 1 359 . 1 1 32 32 HIS C C 13 173.226 0.010 . 1 . . . . 37 HIS C . 16231 1 360 . 1 1 32 32 HIS CA C 13 52.936 0.121 . 1 . . . . 37 HIS CA . 16231 1 361 . 1 1 32 32 HIS CB C 13 28.327 0.156 . 1 . . . . 37 HIS CB . 16231 1 362 . 1 1 32 32 HIS N N 15 122.772 0.070 . 1 . . . . 37 HIS N . 16231 1 363 . 1 1 33 33 GLY H H 1 9.009 0.007 . 1 . . . . 38 GLY H . 16231 1 364 . 1 1 33 33 GLY HA2 H 1 3.481 0.010 . 1 . . . . 38 GLY HA2 . 16231 1 365 . 1 1 33 33 GLY HA3 H 1 5.494 0.009 . 1 . . . . 38 GLY HA3 . 16231 1 366 . 1 1 33 33 GLY C C 13 172.809 0.009 . 1 . . . . 38 GLY C . 16231 1 367 . 1 1 33 33 GLY CA C 13 44.961 0.104 . 1 . . . . 38 GLY CA . 16231 1 368 . 1 1 33 33 GLY N N 15 103.788 0.063 . 1 . . . . 38 GLY N . 16231 1 369 . 1 1 34 34 LYS H H 1 9.902 0.008 . 1 . . . . 39 LYS H . 16231 1 370 . 1 1 34 34 LYS HA H 1 4.499 0.007 . 1 . . . . 39 LYS HA . 16231 1 371 . 1 1 34 34 LYS HB2 H 1 1.730 0.012 . 2 . . . . 39 LYS HB2 . 16231 1 372 . 1 1 34 34 LYS HB3 H 1 1.951 0.014 . 2 . . . . 39 LYS HB3 . 16231 1 373 . 1 1 34 34 LYS C C 13 173.882 0.010 . 1 . . . . 39 LYS C . 16231 1 374 . 1 1 34 34 LYS CA C 13 56.083 0.194 . 1 . . . . 39 LYS CA . 16231 1 375 . 1 1 34 34 LYS CB C 13 38.420 0.107 . 1 . . . . 39 LYS CB . 16231 1 376 . 1 1 34 34 LYS CD C 13 30.019 0.010 . 1 . . . . 39 LYS CD . 16231 1 377 . 1 1 34 34 LYS CG C 13 26.764 0.010 . 1 . . . . 39 LYS CG . 16231 1 378 . 1 1 34 34 LYS N N 15 122.616 0.047 . 1 . . . . 39 LYS N . 16231 1 379 . 1 1 35 35 LEU H H 1 9.736 0.010 . 1 . . . . 40 LEU H . 16231 1 380 . 1 1 35 35 LEU HA H 1 5.157 0.004 . 1 . . . . 40 LEU HA . 16231 1 381 . 1 1 35 35 LEU HB2 H 1 2.079 0.008 . 2 . . . . 40 LEU HB2 . 16231 1 382 . 1 1 35 35 LEU HB3 H 1 1.631 0.007 . 2 . . . . 40 LEU HB3 . 16231 1 383 . 1 1 35 35 LEU HD11 H 1 1.135 0.004 . 1 . . . . 40 LEU HD1 . 16231 1 384 . 1 1 35 35 LEU HD12 H 1 1.135 0.004 . 1 . . . . 40 LEU HD1 . 16231 1 385 . 1 1 35 35 LEU HD13 H 1 1.135 0.004 . 1 . . . . 40 LEU HD1 . 16231 1 386 . 1 1 35 35 LEU HD21 H 1 1.058 0.007 . 1 . . . . 40 LEU HD2 . 16231 1 387 . 1 1 35 35 LEU HD22 H 1 1.058 0.007 . 1 . . . . 40 LEU HD2 . 16231 1 388 . 1 1 35 35 LEU HD23 H 1 1.058 0.007 . 1 . . . . 40 LEU HD2 . 16231 1 389 . 1 1 35 35 LEU HG H 1 1.651 0.002 . 1 . . . . 40 LEU HG . 16231 1 390 . 1 1 35 35 LEU C C 13 176.641 0.010 . 1 . . . . 40 LEU C . 16231 1 391 . 1 1 35 35 LEU CA C 13 54.303 0.122 . 1 . . . . 40 LEU CA . 16231 1 392 . 1 1 35 35 LEU CB C 13 43.508 0.076 . 1 . . . . 40 LEU CB . 16231 1 393 . 1 1 35 35 LEU CD1 C 13 23.775 0.084 . 1 . . . . 40 LEU CD1 . 16231 1 394 . 1 1 35 35 LEU CD2 C 13 26.245 0.146 . 1 . . . . 40 LEU CD2 . 16231 1 395 . 1 1 35 35 LEU CG C 13 27.253 0.010 . 1 . . . . 40 LEU CG . 16231 1 396 . 1 1 35 35 LEU N N 15 126.614 0.092 . 1 . . . . 40 LEU N . 16231 1 397 . 1 1 36 36 ASN H H 1 10.387 0.004 . 1 . . . . 41 ASN H . 16231 1 398 . 1 1 36 36 ASN HA H 1 4.723 0.006 . 1 . . . . 41 ASN HA . 16231 1 399 . 1 1 36 36 ASN HB2 H 1 3.081 0.006 . 2 . . . . 41 ASN HB2 . 16231 1 400 . 1 1 36 36 ASN HB3 H 1 3.293 0.006 . 2 . . . . 41 ASN HB3 . 16231 1 401 . 1 1 36 36 ASN HD21 H 1 7.549 0.005 . 2 . . . . 41 ASN HD21 . 16231 1 402 . 1 1 36 36 ASN C C 13 172.937 0.008 . 1 . . . . 41 ASN C . 16231 1 403 . 1 1 36 36 ASN CA C 13 55.868 0.086 . 1 . . . . 41 ASN CA . 16231 1 404 . 1 1 36 36 ASN CB C 13 37.328 0.115 . 1 . . . . 41 ASN CB . 16231 1 405 . 1 1 36 36 ASN N N 15 120.854 0.139 . 1 . . . . 41 ASN N . 16231 1 406 . 1 1 37 37 GLU H H 1 6.985 0.006 . 1 . . . . 42 GLU H . 16231 1 407 . 1 1 37 37 GLU HA H 1 4.357 0.004 . 1 . . . . 42 GLU HA . 16231 1 408 . 1 1 37 37 GLU HB2 H 1 2.017 0.004 . 2 . . . . 42 GLU HB2 . 16231 1 409 . 1 1 37 37 GLU HB3 H 1 1.690 0.005 . 2 . . . . 42 GLU HB3 . 16231 1 410 . 1 1 37 37 GLU HG2 H 1 2.166 0.007 . 2 . . . . 42 GLU HG2 . 16231 1 411 . 1 1 37 37 GLU HG3 H 1 2.371 0.002 . 2 . . . . 42 GLU HG3 . 16231 1 412 . 1 1 37 37 GLU C C 13 172.495 0.009 . 1 . . . . 42 GLU C . 16231 1 413 . 1 1 37 37 GLU CA C 13 55.886 0.087 . 1 . . . . 42 GLU CA . 16231 1 414 . 1 1 37 37 GLU CB C 13 33.555 0.053 . 1 . . . . 42 GLU CB . 16231 1 415 . 1 1 37 37 GLU CG C 13 36.902 0.051 . 1 . . . . 42 GLU CG . 16231 1 416 . 1 1 37 37 GLU N N 15 116.098 0.056 . 1 . . . . 42 GLU N . 16231 1 417 . 1 1 38 38 GLU H H 1 8.173 0.003 . 1 . . . . 43 GLU H . 16231 1 418 . 1 1 38 38 GLU HA H 1 2.909 0.006 . 1 . . . . 43 GLU HA . 16231 1 419 . 1 1 38 38 GLU HB2 H 1 1.465 0.003 . 2 . . . . 43 GLU HB2 . 16231 1 420 . 1 1 38 38 GLU HB3 H 1 1.465 0.003 . 2 . . . . 43 GLU HB3 . 16231 1 421 . 1 1 38 38 GLU HG2 H 1 1.735 0.002 . 1 . . . . 43 GLU HG2 . 16231 1 422 . 1 1 38 38 GLU HG3 H 1 1.604 0.004 . 1 . . . . 43 GLU HG3 . 16231 1 423 . 1 1 38 38 GLU C C 13 178.148 0.006 . 1 . . . . 43 GLU C . 16231 1 424 . 1 1 38 38 GLU CA C 13 56.993 0.106 . 1 . . . . 43 GLU CA . 16231 1 425 . 1 1 38 38 GLU CB C 13 29.949 0.053 . 1 . . . . 43 GLU CB . 16231 1 426 . 1 1 38 38 GLU CG C 13 36.582 0.068 . 1 . . . . 43 GLU CG . 16231 1 427 . 1 1 38 38 GLU N N 15 121.095 0.079 . 1 . . . . 43 GLU N . 16231 1 428 . 1 1 39 39 MET H H 1 8.448 0.004 . 1 . . . . 44 MET H . 16231 1 429 . 1 1 39 39 MET HA H 1 4.216 0.004 . 1 . . . . 44 MET HA . 16231 1 430 . 1 1 39 39 MET HB2 H 1 2.227 0.012 . 2 . . . . 44 MET HB2 . 16231 1 431 . 1 1 39 39 MET HB3 H 1 2.227 0.012 . 2 . . . . 44 MET HB3 . 16231 1 432 . 1 1 39 39 MET HE1 H 1 1.987 0.005 . 1 . . . . 44 MET HE . 16231 1 433 . 1 1 39 39 MET HE2 H 1 1.987 0.005 . 1 . . . . 44 MET HE . 16231 1 434 . 1 1 39 39 MET HE3 H 1 1.987 0.005 . 1 . . . . 44 MET HE . 16231 1 435 . 1 1 39 39 MET HG2 H 1 2.434 0.009 . 2 . . . . 44 MET HG2 . 16231 1 436 . 1 1 39 39 MET HG3 H 1 2.785 0.005 . 2 . . . . 44 MET HG3 . 16231 1 437 . 1 1 39 39 MET C C 13 175.521 0.010 . 1 . . . . 44 MET C . 16231 1 438 . 1 1 39 39 MET CA C 13 55.348 0.042 . 1 . . . . 44 MET CA . 16231 1 439 . 1 1 39 39 MET CB C 13 33.760 0.156 . 1 . . . . 44 MET CB . 16231 1 440 . 1 1 39 39 MET CE C 13 18.772 0.068 . 1 . . . . 44 MET CE . 16231 1 441 . 1 1 39 39 MET CG C 13 33.486 0.205 . 1 . . . . 44 MET CG . 16231 1 442 . 1 1 39 39 MET N N 15 120.852 0.149 . 1 . . . . 44 MET N . 16231 1 443 . 1 1 40 40 ASP H H 1 9.772 0.006 . 1 . . . . 45 ASP H . 16231 1 444 . 1 1 40 40 ASP HA H 1 4.696 0.015 . 1 . . . . 45 ASP HA . 16231 1 445 . 1 1 40 40 ASP HB2 H 1 2.339 0.011 . 1 . . . . 45 ASP HB2 . 16231 1 446 . 1 1 40 40 ASP HB3 H 1 2.679 0.010 . 1 . . . . 45 ASP HB3 . 16231 1 447 . 1 1 40 40 ASP C C 13 175.250 0.013 . 1 . . . . 45 ASP C . 16231 1 448 . 1 1 40 40 ASP CA C 13 52.122 0.073 . 1 . . . . 45 ASP CA . 16231 1 449 . 1 1 40 40 ASP CB C 13 40.023 0.080 . 1 . . . . 45 ASP CB . 16231 1 450 . 1 1 40 40 ASP N N 15 126.565 0.143 . 1 . . . . 45 ASP N . 16231 1 451 . 1 1 41 41 GLY H H 1 7.962 0.005 . 1 . . . . 46 GLY H . 16231 1 452 . 1 1 41 41 GLY HA2 H 1 3.745 0.016 . 2 . . . . 46 GLY HA2 . 16231 1 453 . 1 1 41 41 GLY HA3 H 1 3.489 0.014 . 2 . . . . 46 GLY HA3 . 16231 1 454 . 1 1 41 41 GLY C C 13 174.923 0.010 . 1 . . . . 46 GLY C . 16231 1 455 . 1 1 41 41 GLY CA C 13 44.916 0.076 . 1 . . . . 46 GLY CA . 16231 1 456 . 1 1 41 41 GLY N N 15 108.690 0.057 . 1 . . . . 46 GLY N . 16231 1 457 . 1 1 42 42 LEU H H 1 8.168 0.003 . 1 . . . . 47 LEU H . 16231 1 458 . 1 1 42 42 LEU HA H 1 3.675 0.008 . 1 . . . . 47 LEU HA . 16231 1 459 . 1 1 42 42 LEU HB2 H 1 1.122 0.005 . 1 . . . . 47 LEU HB2 . 16231 1 460 . 1 1 42 42 LEU HB3 H 1 0.258 0.009 . 1 . . . . 47 LEU HB3 . 16231 1 461 . 1 1 42 42 LEU HD11 H 1 0.171 0.003 . 1 . . . . 47 LEU HD1 . 16231 1 462 . 1 1 42 42 LEU HD12 H 1 0.171 0.003 . 1 . . . . 47 LEU HD1 . 16231 1 463 . 1 1 42 42 LEU HD13 H 1 0.171 0.003 . 1 . . . . 47 LEU HD1 . 16231 1 464 . 1 1 42 42 LEU HD21 H 1 -0.632 0.006 . 1 . . . . 47 LEU HD2 . 16231 1 465 . 1 1 42 42 LEU HD22 H 1 -0.632 0.006 . 1 . . . . 47 LEU HD2 . 16231 1 466 . 1 1 42 42 LEU HD23 H 1 -0.632 0.006 . 1 . . . . 47 LEU HD2 . 16231 1 467 . 1 1 42 42 LEU HG H 1 0.902 0.009 . 1 . . . . 47 LEU HG . 16231 1 468 . 1 1 42 42 LEU C C 13 177.046 0.010 . 1 . . . . 47 LEU C . 16231 1 469 . 1 1 42 42 LEU CA C 13 52.421 0.155 . 1 . . . . 47 LEU CA . 16231 1 470 . 1 1 42 42 LEU CB C 13 38.046 0.055 . 1 . . . . 47 LEU CB . 16231 1 471 . 1 1 42 42 LEU CD1 C 13 24.699 0.046 . 1 . . . . 47 LEU CD1 . 16231 1 472 . 1 1 42 42 LEU CD2 C 13 20.061 0.028 . 1 . . . . 47 LEU CD2 . 16231 1 473 . 1 1 42 42 LEU N N 15 125.554 0.046 . 1 . . . . 47 LEU N . 16231 1 474 . 1 1 43 43 GLU H H 1 7.412 0.005 . 1 . . . . 48 GLU H . 16231 1 475 . 1 1 43 43 GLU HA H 1 4.235 0.007 . 1 . . . . 48 GLU HA . 16231 1 476 . 1 1 43 43 GLU HB2 H 1 2.128 0.010 . 2 . . . . 48 GLU HB2 . 16231 1 477 . 1 1 43 43 GLU HB3 H 1 2.128 0.010 . 2 . . . . 48 GLU HB3 . 16231 1 478 . 1 1 43 43 GLU HG2 H 1 2.117 0.006 . 2 . . . . 48 GLU HG2 . 16231 1 479 . 1 1 43 43 GLU HG3 H 1 2.117 0.006 . 2 . . . . 48 GLU HG3 . 16231 1 480 . 1 1 43 43 GLU C C 13 176.364 0.010 . 1 . . . . 48 GLU C . 16231 1 481 . 1 1 43 43 GLU CA C 13 55.895 0.081 . 1 . . . . 48 GLU CA . 16231 1 482 . 1 1 43 43 GLU CB C 13 31.286 0.179 . 1 . . . . 48 GLU CB . 16231 1 483 . 1 1 43 43 GLU CG C 13 37.037 0.025 . 1 . . . . 48 GLU CG . 16231 1 484 . 1 1 43 43 GLU N N 15 120.439 0.120 . 1 . . . . 48 GLU N . 16231 1 485 . 1 1 44 44 ALA H H 1 8.586 0.003 . 1 . . . . 49 ALA H . 16231 1 486 . 1 1 44 44 ALA HA H 1 3.995 0.012 . 1 . . . . 49 ALA HA . 16231 1 487 . 1 1 44 44 ALA HB1 H 1 1.480 0.007 . 1 . . . . 49 ALA HB . 16231 1 488 . 1 1 44 44 ALA HB2 H 1 1.480 0.007 . 1 . . . . 49 ALA HB . 16231 1 489 . 1 1 44 44 ALA HB3 H 1 1.480 0.007 . 1 . . . . 49 ALA HB . 16231 1 490 . 1 1 44 44 ALA C C 13 179.717 0.009 . 1 . . . . 49 ALA C . 16231 1 491 . 1 1 44 44 ALA CA C 13 55.547 0.117 . 1 . . . . 49 ALA CA . 16231 1 492 . 1 1 44 44 ALA CB C 13 18.809 0.103 . 1 . . . . 49 ALA CB . 16231 1 493 . 1 1 44 44 ALA N N 15 121.821 0.101 . 1 . . . . 49 ALA N . 16231 1 494 . 1 1 45 45 GLY H H 1 8.174 0.004 . 1 . . . . 50 GLY H . 16231 1 495 . 1 1 45 45 GLY HA2 H 1 4.380 0.007 . 1 . . . . 50 GLY HA2 . 16231 1 496 . 1 1 45 45 GLY HA3 H 1 3.087 0.005 . 1 . . . . 50 GLY HA3 . 16231 1 497 . 1 1 45 45 GLY C C 13 173.450 0.013 . 1 . . . . 50 GLY C . 16231 1 498 . 1 1 45 45 GLY CA C 13 43.564 0.070 . 1 . . . . 50 GLY CA . 16231 1 499 . 1 1 45 45 GLY N N 15 96.699 0.117 . 1 . . . . 50 GLY N . 16231 1 500 . 1 1 46 46 HIS H H 1 7.604 0.007 . 1 . . . . 51 HIS H . 16231 1 501 . 1 1 46 46 HIS HA H 1 4.450 0.006 . 1 . . . . 51 HIS HA . 16231 1 502 . 1 1 46 46 HIS HB2 H 1 2.606 0.007 . 2 . . . . 51 HIS HB2 . 16231 1 503 . 1 1 46 46 HIS HB3 H 1 2.723 0.004 . 2 . . . . 51 HIS HB3 . 16231 1 504 . 1 1 46 46 HIS C C 13 177.308 0.010 . 1 . . . . 51 HIS C . 16231 1 505 . 1 1 46 46 HIS CA C 13 57.132 0.271 . 1 . . . . 51 HIS CA . 16231 1 506 . 1 1 46 46 HIS CB C 13 31.782 0.073 . 1 . . . . 51 HIS CB . 16231 1 507 . 1 1 46 46 HIS N N 15 118.548 0.057 . 1 . . . . 51 HIS N . 16231 1 508 . 1 1 47 47 TRP H H 1 8.218 0.005 . 1 . . . . 52 TRP H . 16231 1 509 . 1 1 47 47 TRP HA H 1 4.773 0.004 . 1 . . . . 52 TRP HA . 16231 1 510 . 1 1 47 47 TRP HB2 H 1 2.927 0.007 . 2 . . . . 52 TRP HB2 . 16231 1 511 . 1 1 47 47 TRP HB3 H 1 2.927 0.007 . 2 . . . . 52 TRP HB3 . 16231 1 512 . 1 1 47 47 TRP HE1 H 1 11.820 0.010 . 1 . . . . 52 TRP HE1 . 16231 1 513 . 1 1 47 47 TRP HE3 H 1 7.232 0.013 . 1 . . . . 52 TRP HE3 . 16231 1 514 . 1 1 47 47 TRP HH2 H 1 7.130 0.014 . 1 . . . . 52 TRP HH2 . 16231 1 515 . 1 1 47 47 TRP HZ2 H 1 6.949 0.004 . 4 . . . . 52 TRP HZ2 . 16231 1 516 . 1 1 47 47 TRP HZ3 H 1 6.959 0.008 . 4 . . . . 52 TRP HZ3 . 16231 1 517 . 1 1 47 47 TRP C C 13 173.823 0.008 . 1 . . . . 52 TRP C . 16231 1 518 . 1 1 47 47 TRP CA C 13 58.294 0.055 . 1 . . . . 52 TRP CA . 16231 1 519 . 1 1 47 47 TRP CB C 13 30.342 0.128 . 1 . . . . 52 TRP CB . 16231 1 520 . 1 1 47 47 TRP N N 15 116.743 0.063 . 1 . . . . 52 TRP N . 16231 1 521 . 1 1 48 48 ALA H H 1 8.233 0.004 . 1 . . . . 53 ALA H . 16231 1 522 . 1 1 48 48 ALA HA H 1 4.785 0.009 . 1 . . . . 53 ALA HA . 16231 1 523 . 1 1 48 48 ALA HB1 H 1 1.172 0.005 . 1 . . . . 53 ALA HB . 16231 1 524 . 1 1 48 48 ALA HB2 H 1 1.172 0.005 . 1 . . . . 53 ALA HB . 16231 1 525 . 1 1 48 48 ALA HB3 H 1 1.172 0.005 . 1 . . . . 53 ALA HB . 16231 1 526 . 1 1 48 48 ALA C C 13 176.218 0.009 . 1 . . . . 53 ALA C . 16231 1 527 . 1 1 48 48 ALA CA C 13 51.265 0.315 . 1 . . . . 53 ALA CA . 16231 1 528 . 1 1 48 48 ALA CB C 13 20.006 0.053 . 1 . . . . 53 ALA CB . 16231 1 529 . 1 1 48 48 ALA N N 15 123.984 0.068 . 1 . . . . 53 ALA N . 16231 1 530 . 1 1 49 49 ARG H H 1 7.691 0.009 . 1 . . . . 54 ARG H . 16231 1 531 . 1 1 49 49 ARG HA H 1 4.436 0.003 . 1 . . . . 54 ARG HA . 16231 1 532 . 1 1 49 49 ARG HB2 H 1 1.637 0.001 . 2 . . . . 54 ARG HB2 . 16231 1 533 . 1 1 49 49 ARG HB3 H 1 1.872 0.008 . 2 . . . . 54 ARG HB3 . 16231 1 534 . 1 1 49 49 ARG HD2 H 1 3.472 0.003 . 2 . . . . 54 ARG HD2 . 16231 1 535 . 1 1 49 49 ARG HD3 H 1 3.472 0.003 . 2 . . . . 54 ARG HD3 . 16231 1 536 . 1 1 49 49 ARG HG2 H 1 1.857 0.012 . 2 . . . . 54 ARG HG2 . 16231 1 537 . 1 1 49 49 ARG HG3 H 1 1.790 0.010 . 2 . . . . 54 ARG HG3 . 16231 1 538 . 1 1 49 49 ARG C C 13 173.336 0.010 . 1 . . . . 54 ARG C . 16231 1 539 . 1 1 49 49 ARG CA C 13 55.571 0.050 . 1 . . . . 54 ARG CA . 16231 1 540 . 1 1 49 49 ARG CB C 13 34.800 0.133 . 1 . . . . 54 ARG CB . 16231 1 541 . 1 1 49 49 ARG CD C 13 42.992 0.010 . 1 . . . . 54 ARG CD . 16231 1 542 . 1 1 49 49 ARG CG C 13 27.194 0.125 . 1 . . . . 54 ARG CG . 16231 1 543 . 1 1 49 49 ARG N N 15 122.392 0.046 . 1 . . . . 54 ARG N . 16231 1 544 . 1 1 50 50 ASP H H 1 8.403 0.003 . 1 . . . . 55 ASP H . 16231 1 545 . 1 1 50 50 ASP HA H 1 4.874 0.006 . 1 . . . . 55 ASP HA . 16231 1 546 . 1 1 50 50 ASP HB2 H 1 2.302 0.012 . 1 . . . . 55 ASP HB2 . 16231 1 547 . 1 1 50 50 ASP HB3 H 1 2.655 0.008 . 1 . . . . 55 ASP HB3 . 16231 1 548 . 1 1 50 50 ASP C C 13 174.806 0.010 . 1 . . . . 55 ASP C . 16231 1 549 . 1 1 50 50 ASP CA C 13 53.587 0.095 . 1 . . . . 55 ASP CA . 16231 1 550 . 1 1 50 50 ASP CB C 13 41.262 0.133 . 1 . . . . 55 ASP CB . 16231 1 551 . 1 1 50 50 ASP N N 15 124.551 0.156 . 1 . . . . 55 ASP N . 16231 1 552 . 1 1 51 51 ILE H H 1 10.041 0.008 . 1 . . . . 56 ILE H . 16231 1 553 . 1 1 51 51 ILE HA H 1 4.684 0.006 . 1 . . . . 56 ILE HA . 16231 1 554 . 1 1 51 51 ILE HB H 1 2.961 0.008 . 1 . . . . 56 ILE HB . 16231 1 555 . 1 1 51 51 ILE HD11 H 1 1.109 0.002 . 1 . . . . 56 ILE HD1 . 16231 1 556 . 1 1 51 51 ILE HD12 H 1 1.109 0.002 . 1 . . . . 56 ILE HD1 . 16231 1 557 . 1 1 51 51 ILE HD13 H 1 1.109 0.002 . 1 . . . . 56 ILE HD1 . 16231 1 558 . 1 1 51 51 ILE HG12 H 1 1.859 0.008 . 1 . . . . 56 ILE HG12 . 16231 1 559 . 1 1 51 51 ILE HG13 H 1 1.859 0.008 . 1 . . . . 56 ILE HG13 . 16231 1 560 . 1 1 51 51 ILE HG21 H 1 1.512 0.007 . 1 . . . . 56 ILE HG2 . 16231 1 561 . 1 1 51 51 ILE HG22 H 1 1.512 0.007 . 1 . . . . 56 ILE HG2 . 16231 1 562 . 1 1 51 51 ILE HG23 H 1 1.512 0.007 . 1 . . . . 56 ILE HG2 . 16231 1 563 . 1 1 51 51 ILE C C 13 176.512 0.006 . 1 . . . . 56 ILE C . 16231 1 564 . 1 1 51 51 ILE CA C 13 59.595 0.145 . 1 . . . . 56 ILE CA . 16231 1 565 . 1 1 51 51 ILE CB C 13 37.026 0.145 . 1 . . . . 56 ILE CB . 16231 1 566 . 1 1 51 51 ILE CD1 C 13 11.563 0.074 . 1 . . . . 56 ILE CD1 . 16231 1 567 . 1 1 51 51 ILE CG1 C 13 27.444 0.088 . 1 . . . . 56 ILE CG1 . 16231 1 568 . 1 1 51 51 ILE CG2 C 13 19.109 0.101 . 1 . . . . 56 ILE CG2 . 16231 1 569 . 1 1 51 51 ILE N N 15 127.664 0.060 . 1 . . . . 56 ILE N . 16231 1 570 . 1 1 52 52 THR H H 1 8.658 0.004 . 1 . . . . 57 THR H . 16231 1 571 . 1 1 52 52 THR HA H 1 4.881 0.008 . 1 . . . . 57 THR HA . 16231 1 572 . 1 1 52 52 THR HB H 1 4.700 0.015 . 1 . . . . 57 THR HB . 16231 1 573 . 1 1 52 52 THR HG21 H 1 1.307 0.006 . 1 . . . . 57 THR HG2 . 16231 1 574 . 1 1 52 52 THR HG22 H 1 1.307 0.006 . 1 . . . . 57 THR HG2 . 16231 1 575 . 1 1 52 52 THR HG23 H 1 1.307 0.006 . 1 . . . . 57 THR HG2 . 16231 1 576 . 1 1 52 52 THR C C 13 175.016 0.009 . 1 . . . . 57 THR C . 16231 1 577 . 1 1 52 52 THR CA C 13 62.846 0.079 . 1 . . . . 57 THR CA . 16231 1 578 . 1 1 52 52 THR CB C 13 69.852 0.105 . 1 . . . . 57 THR CB . 16231 1 579 . 1 1 52 52 THR CG2 C 13 22.165 0.092 . 1 . . . . 57 THR CG2 . 16231 1 580 . 1 1 52 52 THR N N 15 111.831 0.155 . 1 . . . . 57 THR N . 16231 1 581 . 1 1 53 53 LYS H H 1 7.440 0.003 . 1 . . . . 58 LYS H . 16231 1 582 . 1 1 53 53 LYS HA H 1 4.636 0.009 . 1 . . . . 58 LYS HA . 16231 1 583 . 1 1 53 53 LYS HB2 H 1 1.638 0.002 . 2 . . . . 58 LYS HB2 . 16231 1 584 . 1 1 53 53 LYS HB3 H 1 1.720 0.001 . 2 . . . . 58 LYS HB3 . 16231 1 585 . 1 1 53 53 LYS CA C 13 53.479 0.079 . 1 . . . . 58 LYS CA . 16231 1 586 . 1 1 53 53 LYS CB C 13 35.131 0.048 . 1 . . . . 58 LYS CB . 16231 1 587 . 1 1 53 53 LYS N N 15 120.768 0.109 . 1 . . . . 58 LYS N . 16231 1 588 . 1 1 54 54 PRO HA H 1 3.820 0.004 . 1 . . . . 59 PRO HA . 16231 1 589 . 1 1 54 54 PRO HB2 H 1 -0.249 0.006 . 1 . . . . 59 PRO HB2 . 16231 1 590 . 1 1 54 54 PRO HB3 H 1 1.024 0.007 . 1 . . . . 59 PRO HB3 . 16231 1 591 . 1 1 54 54 PRO HD2 H 1 3.287 0.005 . 1 . . . . 59 PRO HD2 . 16231 1 592 . 1 1 54 54 PRO HD3 H 1 2.717 0.004 . 1 . . . . 59 PRO HD3 . 16231 1 593 . 1 1 54 54 PRO HG2 H 1 1.449 0.010 . 2 . . . . 59 PRO HG2 . 16231 1 594 . 1 1 54 54 PRO HG3 H 1 1.449 0.010 . 2 . . . . 59 PRO HG3 . 16231 1 595 . 1 1 54 54 PRO CA C 13 61.332 0.225 . 1 . . . . 59 PRO CA . 16231 1 596 . 1 1 54 54 PRO CB C 13 30.626 0.061 . 1 . . . . 59 PRO CB . 16231 1 597 . 1 1 54 54 PRO CD C 13 49.711 0.076 . 1 . . . . 59 PRO CD . 16231 1 598 . 1 1 54 54 PRO CG C 13 24.606 0.141 . 1 . . . . 59 PRO CG . 16231 1 599 . 1 1 55 55 LYS H H 1 8.626 0.003 . 1 . . . . 60 LYS H . 16231 1 600 . 1 1 55 55 LYS HA H 1 4.286 0.005 . 1 . . . . 60 LYS HA . 16231 1 601 . 1 1 55 55 LYS HB2 H 1 1.648 0.001 . 2 . . . . 60 LYS HB2 . 16231 1 602 . 1 1 55 55 LYS HB3 H 1 1.701 0.005 . 2 . . . . 60 LYS HB3 . 16231 1 603 . 1 1 55 55 LYS CA C 13 56.410 0.110 . 1 . . . . 60 LYS CA . 16231 1 604 . 1 1 55 55 LYS CB C 13 35.357 0.043 . 1 . . . . 60 LYS CB . 16231 1 605 . 1 1 55 55 LYS N N 15 117.564 0.126 . 1 . . . . 60 LYS N . 16231 1 606 . 1 1 56 56 GLU H H 1 9.436 0.009 . 1 . . . . 61 GLU H . 16231 1 607 . 1 1 56 56 GLU HA H 1 3.800 0.008 . 1 . . . . 61 GLU HA . 16231 1 608 . 1 1 56 56 GLU HB2 H 1 1.945 0.010 . 2 . . . . 61 GLU HB2 . 16231 1 609 . 1 1 56 56 GLU HB3 H 1 1.945 0.010 . 2 . . . . 61 GLU HB3 . 16231 1 610 . 1 1 56 56 GLU HG2 H 1 2.164 0.014 . 2 . . . . 61 GLU HG2 . 16231 1 611 . 1 1 56 56 GLU HG3 H 1 2.164 0.014 . 2 . . . . 61 GLU HG3 . 16231 1 612 . 1 1 56 56 GLU C C 13 176.247 0.010 . 1 . . . . 61 GLU C . 16231 1 613 . 1 1 56 56 GLU CA C 13 57.031 0.076 . 1 . . . . 61 GLU CA . 16231 1 614 . 1 1 56 56 GLU CB C 13 27.021 0.024 . 1 . . . . 61 GLU CB . 16231 1 615 . 1 1 56 56 GLU CG C 13 36.795 0.148 . 1 . . . . 61 GLU CG . 16231 1 616 . 1 1 56 56 GLU N N 15 123.986 0.090 . 1 . . . . 61 GLU N . 16231 1 617 . 1 1 57 57 GLY H H 1 8.828 0.007 . 1 . . . . 62 GLY H . 16231 1 618 . 1 1 57 57 GLY HA2 H 1 3.622 0.005 . 2 . . . . 62 GLY HA2 . 16231 1 619 . 1 1 57 57 GLY HA3 H 1 4.091 0.010 . 2 . . . . 62 GLY HA3 . 16231 1 620 . 1 1 57 57 GLY C C 13 174.381 0.010 . 1 . . . . 62 GLY C . 16231 1 621 . 1 1 57 57 GLY CA C 13 45.527 0.061 . 1 . . . . 62 GLY CA . 16231 1 622 . 1 1 57 57 GLY N N 15 100.933 0.066 . 1 . . . . 62 GLY N . 16231 1 623 . 1 1 58 58 ARG H H 1 7.683 0.007 . 1 . . . . 63 ARG H . 16231 1 624 . 1 1 58 58 ARG HA H 1 5.098 0.011 . 1 . . . . 63 ARG HA . 16231 1 625 . 1 1 58 58 ARG HB2 H 1 1.672 0.012 . 2 . . . . 63 ARG HB2 . 16231 1 626 . 1 1 58 58 ARG HB3 H 1 1.410 0.011 . 2 . . . . 63 ARG HB3 . 16231 1 627 . 1 1 58 58 ARG C C 13 173.643 0.010 . 1 . . . . 63 ARG C . 16231 1 628 . 1 1 58 58 ARG CA C 13 54.973 0.072 . 1 . . . . 63 ARG CA . 16231 1 629 . 1 1 58 58 ARG CB C 13 34.880 0.126 . 1 . . . . 63 ARG CB . 16231 1 630 . 1 1 58 58 ARG CD C 13 42.951 0.010 . 1 . . . . 63 ARG CD . 16231 1 631 . 1 1 58 58 ARG CG C 13 27.820 0.010 . 1 . . . . 63 ARG CG . 16231 1 632 . 1 1 58 58 ARG N N 15 117.783 0.043 . 1 . . . . 63 ARG N . 16231 1 633 . 1 1 59 59 TRP H H 1 8.964 0.007 . 1 . . . . 64 TRP H . 16231 1 634 . 1 1 59 59 TRP HA H 1 4.506 0.008 . 1 . . . . 64 TRP HA . 16231 1 635 . 1 1 59 59 TRP HB2 H 1 2.918 0.011 . 1 . . . . 64 TRP HB2 . 16231 1 636 . 1 1 59 59 TRP HB3 H 1 2.557 0.012 . 1 . . . . 64 TRP HB3 . 16231 1 637 . 1 1 59 59 TRP HD1 H 1 6.792 0.003 . 1 . . . . 64 TRP HD1 . 16231 1 638 . 1 1 59 59 TRP HE1 H 1 11.634 0.015 . 1 . . . . 64 TRP HE1 . 16231 1 639 . 1 1 59 59 TRP HE3 H 1 7.337 0.010 . 1 . . . . 64 TRP HE3 . 16231 1 640 . 1 1 59 59 TRP HH2 H 1 6.815 0.001 . 1 . . . . 64 TRP HH2 . 16231 1 641 . 1 1 59 59 TRP HZ2 H 1 7.359 0.012 . 1 . . . . 64 TRP HZ2 . 16231 1 642 . 1 1 59 59 TRP HZ3 H 1 6.902 0.015 . 1 . . . . 64 TRP HZ3 . 16231 1 643 . 1 1 59 59 TRP C C 13 175.458 0.010 . 1 . . . . 64 TRP C . 16231 1 644 . 1 1 59 59 TRP CA C 13 56.085 0.140 . 1 . . . . 64 TRP CA . 16231 1 645 . 1 1 59 59 TRP CB C 13 29.662 0.145 . 1 . . . . 64 TRP CB . 16231 1 646 . 1 1 59 59 TRP N N 15 123.260 0.149 . 1 . . . . 64 TRP N . 16231 1 647 . 1 1 60 60 THR H H 1 8.434 0.006 . 1 . . . . 65 THR H . 16231 1 648 . 1 1 60 60 THR HA H 1 4.995 0.005 . 1 . . . . 65 THR HA . 16231 1 649 . 1 1 60 60 THR HB H 1 3.717 0.008 . 1 . . . . 65 THR HB . 16231 1 650 . 1 1 60 60 THR HG21 H 1 0.938 0.005 . 1 . . . . 65 THR HG2 . 16231 1 651 . 1 1 60 60 THR HG22 H 1 0.938 0.005 . 1 . . . . 65 THR HG2 . 16231 1 652 . 1 1 60 60 THR HG23 H 1 0.938 0.005 . 1 . . . . 65 THR HG2 . 16231 1 653 . 1 1 60 60 THR C C 13 172.878 0.015 . 1 . . . . 65 THR C . 16231 1 654 . 1 1 60 60 THR CA C 13 62.106 0.077 . 1 . . . . 65 THR CA . 16231 1 655 . 1 1 60 60 THR CB C 13 70.939 0.104 . 1 . . . . 65 THR CB . 16231 1 656 . 1 1 60 60 THR CG2 C 13 22.331 0.036 . 1 . . . . 65 THR CG2 . 16231 1 657 . 1 1 60 60 THR N N 15 116.703 0.062 . 1 . . . . 65 THR N . 16231 1 658 . 1 1 61 61 PHE H H 1 9.801 0.004 . 1 . . . . 66 PHE H . 16231 1 659 . 1 1 61 61 PHE HA H 1 4.770 0.005 . 1 . . . . 66 PHE HA . 16231 1 660 . 1 1 61 61 PHE HB2 H 1 2.586 0.011 . 1 . . . . 66 PHE HB2 . 16231 1 661 . 1 1 61 61 PHE HB3 H 1 2.863 0.014 . 1 . . . . 66 PHE HB3 . 16231 1 662 . 1 1 61 61 PHE HD1 H 1 6.629 0.014 . 3 . . . . 66 PHE HD1 . 16231 1 663 . 1 1 61 61 PHE HD2 H 1 6.629 0.014 . 3 . . . . 66 PHE HD2 . 16231 1 664 . 1 1 61 61 PHE HE1 H 1 6.801 0.008 . 3 . . . . 66 PHE HE1 . 16231 1 665 . 1 1 61 61 PHE HE2 H 1 6.801 0.008 . 3 . . . . 66 PHE HE2 . 16231 1 666 . 1 1 61 61 PHE C C 13 172.863 0.010 . 1 . . . . 66 PHE C . 16231 1 667 . 1 1 61 61 PHE CA C 13 56.053 0.114 . 1 . . . . 66 PHE CA . 16231 1 668 . 1 1 61 61 PHE CB C 13 41.387 0.178 . 1 . . . . 66 PHE CB . 16231 1 669 . 1 1 61 61 PHE N N 15 128.279 0.103 . 1 . . . . 66 PHE N . 16231 1 670 . 1 1 62 62 ARG H H 1 7.734 0.008 . 1 . . . . 67 ARG H . 16231 1 671 . 1 1 62 62 ARG HA H 1 4.613 0.007 . 1 . . . . 67 ARG HA . 16231 1 672 . 1 1 62 62 ARG HD2 H 1 2.905 0.010 . 2 . . . . 67 ARG HD2 . 16231 1 673 . 1 1 62 62 ARG HD3 H 1 3.056 0.010 . 2 . . . . 67 ARG HD3 . 16231 1 674 . 1 1 62 62 ARG HG2 H 1 1.404 0.018 . 2 . . . . 67 ARG HG2 . 16231 1 675 . 1 1 62 62 ARG HG3 H 1 1.162 0.004 . 2 . . . . 67 ARG HG3 . 16231 1 676 . 1 1 62 62 ARG C C 13 174.287 0.010 . 1 . . . . 67 ARG C . 16231 1 677 . 1 1 62 62 ARG CA C 13 54.231 0.224 . 1 . . . . 67 ARG CA . 16231 1 678 . 1 1 62 62 ARG CB C 13 33.975 0.075 . 1 . . . . 67 ARG CB . 16231 1 679 . 1 1 62 62 ARG CD C 13 43.248 0.010 . 1 . . . . 67 ARG CD . 16231 1 680 . 1 1 62 62 ARG CG C 13 28.237 0.188 . 1 . . . . 67 ARG CG . 16231 1 681 . 1 1 62 62 ARG N N 15 125.454 0.064 . 1 . . . . 67 ARG N . 16231 1 682 . 1 1 63 63 ASP H H 1 7.892 0.005 . 1 . . . . 68 ASP H . 16231 1 683 . 1 1 63 63 ASP HA H 1 4.766 0.006 . 1 . . . . 68 ASP HA . 16231 1 684 . 1 1 63 63 ASP HB2 H 1 2.622 0.009 . 2 . . . . 68 ASP HB2 . 16231 1 685 . 1 1 63 63 ASP HB3 H 1 2.622 0.009 . 2 . . . . 68 ASP HB3 . 16231 1 686 . 1 1 63 63 ASP CA C 13 53.158 0.112 . 1 . . . . 68 ASP CA . 16231 1 687 . 1 1 63 63 ASP CB C 13 42.524 0.076 . 1 . . . . 68 ASP CB . 16231 1 688 . 1 1 63 63 ASP N N 15 118.650 0.168 . 1 . . . . 68 ASP N . 16231 1 689 . 1 1 64 64 ARG HA H 1 4.211 0.004 . 1 . . . . 69 ARG HA . 16231 1 690 . 1 1 64 64 ARG HB2 H 1 1.886 0.004 . 2 . . . . 69 ARG HB2 . 16231 1 691 . 1 1 64 64 ARG HB3 H 1 1.886 0.004 . 2 . . . . 69 ARG HB3 . 16231 1 692 . 1 1 64 64 ARG HD2 H 1 3.127 0.003 . 2 . . . . 69 ARG HD2 . 16231 1 693 . 1 1 64 64 ARG HD3 H 1 3.127 0.003 . 2 . . . . 69 ARG HD3 . 16231 1 694 . 1 1 64 64 ARG HG2 H 1 1.587 0.003 . 2 . . . . 69 ARG HG2 . 16231 1 695 . 1 1 64 64 ARG HG3 H 1 1.587 0.003 . 2 . . . . 69 ARG HG3 . 16231 1 696 . 1 1 64 64 ARG C C 13 175.485 0.022 . 1 . . . . 69 ARG C . 16231 1 697 . 1 1 64 64 ARG CA C 13 58.123 0.075 . 1 . . . . 69 ARG CA . 16231 1 698 . 1 1 64 64 ARG CB C 13 30.040 0.146 . 1 . . . . 69 ARG CB . 16231 1 699 . 1 1 64 64 ARG CD C 13 43.299 0.099 . 1 . . . . 69 ARG CD . 16231 1 700 . 1 1 64 64 ARG CG C 13 28.346 0.096 . 1 . . . . 69 ARG CG . 16231 1 701 . 1 1 65 65 ASN H H 1 8.297 0.004 . 1 . . . . 70 ASN H . 16231 1 702 . 1 1 65 65 ASN HA H 1 4.773 0.007 . 1 . . . . 70 ASN HA . 16231 1 703 . 1 1 65 65 ASN HB2 H 1 2.862 0.020 . 2 . . . . 70 ASN HB2 . 16231 1 704 . 1 1 65 65 ASN HB3 H 1 2.787 0.010 . 2 . . . . 70 ASN HB3 . 16231 1 705 . 1 1 65 65 ASN HD21 H 1 7.852 0.002 . 1 . . . . 70 ASN HD21 . 16231 1 706 . 1 1 65 65 ASN HD22 H 1 6.966 0.004 . 1 . . . . 70 ASN HD22 . 16231 1 707 . 1 1 65 65 ASN C C 13 175.759 0.010 . 1 . . . . 70 ASN C . 16231 1 708 . 1 1 65 65 ASN CA C 13 53.053 0.047 . 1 . . . . 70 ASN CA . 16231 1 709 . 1 1 65 65 ASN CB C 13 40.470 0.062 . 1 . . . . 70 ASN CB . 16231 1 710 . 1 1 65 65 ASN N N 15 111.988 0.142 . 1 . . . . 70 ASN N . 16231 1 711 . 1 1 65 65 ASN ND2 N 15 112.973 0.286 . 1 . . . . 70 ASN ND2 . 16231 1 712 . 1 1 66 66 ALA H H 1 6.930 0.005 . 1 . . . . 71 ALA H . 16231 1 713 . 1 1 66 66 ALA HA H 1 4.253 0.008 . 1 . . . . 71 ALA HA . 16231 1 714 . 1 1 66 66 ALA HB1 H 1 1.491 0.005 . 1 . . . . 71 ALA HB . 16231 1 715 . 1 1 66 66 ALA HB2 H 1 1.491 0.005 . 1 . . . . 71 ALA HB . 16231 1 716 . 1 1 66 66 ALA HB3 H 1 1.491 0.005 . 1 . . . . 71 ALA HB . 16231 1 717 . 1 1 66 66 ALA C C 13 175.241 0.010 . 1 . . . . 71 ALA C . 16231 1 718 . 1 1 66 66 ALA CA C 13 53.662 0.116 . 1 . . . . 71 ALA CA . 16231 1 719 . 1 1 66 66 ALA CB C 13 19.290 0.077 . 1 . . . . 71 ALA CB . 16231 1 720 . 1 1 66 66 ALA N N 15 122.717 0.049 . 1 . . . . 71 ALA N . 16231 1 721 . 1 1 67 67 LYS H H 1 8.596 0.003 . 1 . . . . 72 LYS H . 16231 1 722 . 1 1 67 67 LYS HA H 1 4.793 0.002 . 1 . . . . 72 LYS HA . 16231 1 723 . 1 1 67 67 LYS HB2 H 1 1.632 0.010 . 2 . . . . 72 LYS HB2 . 16231 1 724 . 1 1 67 67 LYS HB3 H 1 1.982 0.005 . 2 . . . . 72 LYS HB3 . 16231 1 725 . 1 1 67 67 LYS C C 13 175.353 0.010 . 1 . . . . 72 LYS C . 16231 1 726 . 1 1 67 67 LYS CA C 13 55.416 0.064 . 1 . . . . 72 LYS CA . 16231 1 727 . 1 1 67 67 LYS CB C 13 32.465 0.134 . 1 . . . . 72 LYS CB . 16231 1 728 . 1 1 67 67 LYS CD C 13 29.335 0.010 . 1 . . . . 72 LYS CD . 16231 1 729 . 1 1 67 67 LYS CE C 13 42.261 0.010 . 1 . . . . 72 LYS CE . 16231 1 730 . 1 1 67 67 LYS CG C 13 24.862 0.010 . 1 . . . . 72 LYS CG . 16231 1 731 . 1 1 67 67 LYS N N 15 126.382 0.094 . 1 . . . . 72 LYS N . 16231 1 732 . 1 1 68 68 LEU H H 1 8.834 0.004 . 1 . . . . 73 LEU H . 16231 1 733 . 1 1 68 68 LEU HA H 1 4.923 0.007 . 1 . . . . 73 LEU HA . 16231 1 734 . 1 1 68 68 LEU HB2 H 1 2.096 0.006 . 2 . . . . 73 LEU HB2 . 16231 1 735 . 1 1 68 68 LEU HB3 H 1 1.591 0.013 . 2 . . . . 73 LEU HB3 . 16231 1 736 . 1 1 68 68 LEU HD11 H 1 1.114 0.004 . 1 . . . . 73 LEU HD1 . 16231 1 737 . 1 1 68 68 LEU HD12 H 1 1.114 0.004 . 1 . . . . 73 LEU HD1 . 16231 1 738 . 1 1 68 68 LEU HD13 H 1 1.114 0.004 . 1 . . . . 73 LEU HD1 . 16231 1 739 . 1 1 68 68 LEU HD21 H 1 1.164 0.003 . 1 . . . . 73 LEU HD2 . 16231 1 740 . 1 1 68 68 LEU HD22 H 1 1.164 0.003 . 1 . . . . 73 LEU HD2 . 16231 1 741 . 1 1 68 68 LEU HD23 H 1 1.164 0.003 . 1 . . . . 73 LEU HD2 . 16231 1 742 . 1 1 68 68 LEU HG H 1 1.141 0.012 . 1 . . . . 73 LEU HG . 16231 1 743 . 1 1 68 68 LEU C C 13 175.083 0.010 . 1 . . . . 73 LEU C . 16231 1 744 . 1 1 68 68 LEU CA C 13 53.789 0.061 . 1 . . . . 73 LEU CA . 16231 1 745 . 1 1 68 68 LEU CB C 13 44.260 0.166 . 1 . . . . 73 LEU CB . 16231 1 746 . 1 1 68 68 LEU CD1 C 13 26.572 0.081 . 1 . . . . 73 LEU CD1 . 16231 1 747 . 1 1 68 68 LEU CD2 C 13 24.173 0.071 . 1 . . . . 73 LEU CD2 . 16231 1 748 . 1 1 68 68 LEU CG C 13 27.623 0.010 . 1 . . . . 73 LEU CG . 16231 1 749 . 1 1 68 68 LEU N N 15 128.033 0.140 . 1 . . . . 73 LEU N . 16231 1 750 . 1 1 69 69 LYS H H 1 9.140 0.004 . 1 . . . . 74 LYS H . 16231 1 751 . 1 1 69 69 LYS HA H 1 4.926 0.005 . 1 . . . . 74 LYS HA . 16231 1 752 . 1 1 69 69 LYS HB2 H 1 1.790 0.005 . 2 . . . . 74 LYS HB2 . 16231 1 753 . 1 1 69 69 LYS HB3 H 1 1.790 0.005 . 2 . . . . 74 LYS HB3 . 16231 1 754 . 1 1 69 69 LYS HG2 H 1 1.344 0.010 . 2 . . . . 74 LYS HG2 . 16231 1 755 . 1 1 69 69 LYS HG3 H 1 1.344 0.010 . 2 . . . . 74 LYS HG3 . 16231 1 756 . 1 1 69 69 LYS C C 13 175.787 0.010 . 1 . . . . 74 LYS C . 16231 1 757 . 1 1 69 69 LYS CA C 13 53.909 0.081 . 1 . . . . 74 LYS CA . 16231 1 758 . 1 1 69 69 LYS CB C 13 35.916 0.043 . 1 . . . . 74 LYS CB . 16231 1 759 . 1 1 69 69 LYS N N 15 119.250 0.110 . 1 . . . . 74 LYS N . 16231 1 760 . 1 1 70 70 LEU H H 1 8.592 0.002 . 1 . . . . 75 LEU H . 16231 1 761 . 1 1 70 70 LEU HA H 1 3.626 0.005 . 1 . . . . 75 LEU HA . 16231 1 762 . 1 1 70 70 LEU HB2 H 1 1.353 0.003 . 2 . . . . 75 LEU HB2 . 16231 1 763 . 1 1 70 70 LEU HB3 H 1 1.680 0.006 . 2 . . . . 75 LEU HB3 . 16231 1 764 . 1 1 70 70 LEU HD11 H 1 0.911 0.004 . 2 . . . . 75 LEU HD1 . 16231 1 765 . 1 1 70 70 LEU HD12 H 1 0.911 0.004 . 2 . . . . 75 LEU HD1 . 16231 1 766 . 1 1 70 70 LEU HD13 H 1 0.911 0.004 . 2 . . . . 75 LEU HD1 . 16231 1 767 . 1 1 70 70 LEU HD21 H 1 0.505 0.003 . 2 . . . . 75 LEU HD2 . 16231 1 768 . 1 1 70 70 LEU HD22 H 1 0.505 0.003 . 2 . . . . 75 LEU HD2 . 16231 1 769 . 1 1 70 70 LEU HD23 H 1 0.505 0.003 . 2 . . . . 75 LEU HD2 . 16231 1 770 . 1 1 70 70 LEU HG H 1 1.782 0.003 . 1 . . . . 75 LEU HG . 16231 1 771 . 1 1 70 70 LEU C C 13 178.715 0.005 . 1 . . . . 75 LEU C . 16231 1 772 . 1 1 70 70 LEU CA C 13 56.689 0.065 . 1 . . . . 75 LEU CA . 16231 1 773 . 1 1 70 70 LEU CB C 13 41.278 0.132 . 1 . . . . 75 LEU CB . 16231 1 774 . 1 1 70 70 LEU CD1 C 13 25.324 0.070 . 2 . . . . 75 LEU CD1 . 16231 1 775 . 1 1 70 70 LEU CD2 C 13 23.208 0.054 . 2 . . . . 75 LEU CD2 . 16231 1 776 . 1 1 70 70 LEU CG C 13 26.892 0.110 . 1 . . . . 75 LEU CG . 16231 1 777 . 1 1 70 70 LEU N N 15 119.569 0.062 . 1 . . . . 75 LEU N . 16231 1 778 . 1 1 71 71 GLY H H 1 8.930 0.004 . 1 . . . . 76 GLY H . 16231 1 779 . 1 1 71 71 GLY HA2 H 1 3.290 0.007 . 2 . . . . 76 GLY HA2 . 16231 1 780 . 1 1 71 71 GLY HA3 H 1 4.327 0.004 . 2 . . . . 76 GLY HA3 . 16231 1 781 . 1 1 71 71 GLY C C 13 174.789 0.010 . 1 . . . . 76 GLY C . 16231 1 782 . 1 1 71 71 GLY CA C 13 44.880 0.103 . 1 . . . . 76 GLY CA . 16231 1 783 . 1 1 71 71 GLY N N 15 110.606 0.105 . 1 . . . . 76 GLY N . 16231 1 784 . 1 1 72 72 ASP H H 1 8.104 0.005 . 1 . . . . 77 ASP H . 16231 1 785 . 1 1 72 72 ASP HA H 1 4.859 0.006 . 1 . . . . 77 ASP HA . 16231 1 786 . 1 1 72 72 ASP HB2 H 1 2.509 0.006 . 1 . . . . 77 ASP HB2 . 16231 1 787 . 1 1 72 72 ASP HB3 H 1 2.986 0.013 . 1 . . . . 77 ASP HB3 . 16231 1 788 . 1 1 72 72 ASP C C 13 174.552 0.010 . 1 . . . . 77 ASP C . 16231 1 789 . 1 1 72 72 ASP CA C 13 55.952 0.084 . 1 . . . . 77 ASP CA . 16231 1 790 . 1 1 72 72 ASP CB C 13 42.265 0.067 . 1 . . . . 77 ASP CB . 16231 1 791 . 1 1 72 72 ASP N N 15 121.518 0.031 . 1 . . . . 77 ASP N . 16231 1 792 . 1 1 73 73 LYS H H 1 8.572 0.004 . 1 . . . . 78 LYS H . 16231 1 793 . 1 1 73 73 LYS HA H 1 5.307 0.008 . 1 . . . . 78 LYS HA . 16231 1 794 . 1 1 73 73 LYS HB2 H 1 1.305 0.008 . 1 . . . . 78 LYS HB2 . 16231 1 795 . 1 1 73 73 LYS HB3 H 1 1.618 0.004 . 1 . . . . 78 LYS HB3 . 16231 1 796 . 1 1 73 73 LYS C C 13 175.297 0.010 . 1 . . . . 78 LYS C . 16231 1 797 . 1 1 73 73 LYS CA C 13 54.428 0.045 . 1 . . . . 78 LYS CA . 16231 1 798 . 1 1 73 73 LYS CB C 13 36.509 0.056 . 1 . . . . 78 LYS CB . 16231 1 799 . 1 1 73 73 LYS N N 15 117.687 0.071 . 1 . . . . 78 LYS N . 16231 1 800 . 1 1 74 74 ILE H H 1 9.352 0.010 . 1 . . . . 79 ILE H . 16231 1 801 . 1 1 74 74 ILE HA H 1 5.371 0.005 . 1 . . . . 79 ILE HA . 16231 1 802 . 1 1 74 74 ILE HB H 1 2.143 0.004 . 1 . . . . 79 ILE HB . 16231 1 803 . 1 1 74 74 ILE HD11 H 1 0.982 0.004 . 1 . . . . 79 ILE HD1 . 16231 1 804 . 1 1 74 74 ILE HD12 H 1 0.982 0.004 . 1 . . . . 79 ILE HD1 . 16231 1 805 . 1 1 74 74 ILE HD13 H 1 0.982 0.004 . 1 . . . . 79 ILE HD1 . 16231 1 806 . 1 1 74 74 ILE HG12 H 1 1.905 0.006 . 1 . . . . 79 ILE HG12 . 16231 1 807 . 1 1 74 74 ILE HG13 H 1 1.501 0.006 . 1 . . . . 79 ILE HG13 . 16231 1 808 . 1 1 74 74 ILE HG21 H 1 1.137 0.004 . 1 . . . . 79 ILE HG2 . 16231 1 809 . 1 1 74 74 ILE HG22 H 1 1.137 0.004 . 1 . . . . 79 ILE HG2 . 16231 1 810 . 1 1 74 74 ILE HG23 H 1 1.137 0.004 . 1 . . . . 79 ILE HG2 . 16231 1 811 . 1 1 74 74 ILE C C 13 174.825 0.010 . 1 . . . . 79 ILE C . 16231 1 812 . 1 1 74 74 ILE CA C 13 60.004 0.066 . 1 . . . . 79 ILE CA . 16231 1 813 . 1 1 74 74 ILE CB C 13 40.534 0.057 . 1 . . . . 79 ILE CB . 16231 1 814 . 1 1 74 74 ILE CD1 C 13 14.873 0.117 . 1 . . . . 79 ILE CD1 . 16231 1 815 . 1 1 74 74 ILE CG1 C 13 28.951 0.146 . 1 . . . . 79 ILE CG1 . 16231 1 816 . 1 1 74 74 ILE CG2 C 13 17.565 0.080 . 1 . . . . 79 ILE CG2 . 16231 1 817 . 1 1 74 74 ILE N N 15 121.836 0.043 . 1 . . . . 79 ILE N . 16231 1 818 . 1 1 75 75 TYR H H 1 8.968 0.007 . 1 . . . . 80 TYR H . 16231 1 819 . 1 1 75 75 TYR HA H 1 5.402 0.004 . 1 . . . . 80 TYR HA . 16231 1 820 . 1 1 75 75 TYR HB2 H 1 3.308 0.008 . 1 . . . . 80 TYR HB2 . 16231 1 821 . 1 1 75 75 TYR HB3 H 1 3.055 0.011 . 1 . . . . 80 TYR HB3 . 16231 1 822 . 1 1 75 75 TYR HD1 H 1 7.167 0.004 . 3 . . . . 80 TYR HD1 . 16231 1 823 . 1 1 75 75 TYR HD2 H 1 7.167 0.004 . 3 . . . . 80 TYR HD2 . 16231 1 824 . 1 1 75 75 TYR HE1 H 1 6.652 0.007 . 3 . . . . 80 TYR HE1 . 16231 1 825 . 1 1 75 75 TYR HE2 H 1 6.652 0.007 . 3 . . . . 80 TYR HE2 . 16231 1 826 . 1 1 75 75 TYR C C 13 176.272 0.010 . 1 . . . . 80 TYR C . 16231 1 827 . 1 1 75 75 TYR CA C 13 56.753 0.111 . 1 . . . . 80 TYR CA . 16231 1 828 . 1 1 75 75 TYR CB C 13 39.808 0.078 . 1 . . . . 80 TYR CB . 16231 1 829 . 1 1 75 75 TYR N N 15 128.716 0.122 . 1 . . . . 80 TYR N . 16231 1 830 . 1 1 76 76 PHE H H 1 8.780 0.005 . 1 . . . . 81 PHE H . 16231 1 831 . 1 1 76 76 PHE HA H 1 6.062 0.009 . 1 . . . . 81 PHE HA . 16231 1 832 . 1 1 76 76 PHE HB2 H 1 2.766 0.013 . 1 . . . . 81 PHE HB2 . 16231 1 833 . 1 1 76 76 PHE HB3 H 1 3.043 0.015 . 1 . . . . 81 PHE HB3 . 16231 1 834 . 1 1 76 76 PHE HD1 H 1 6.951 0.013 . 3 . . . . 81 PHE HD1 . 16231 1 835 . 1 1 76 76 PHE HD2 H 1 6.951 0.013 . 3 . . . . 81 PHE HD2 . 16231 1 836 . 1 1 76 76 PHE HE1 H 1 7.207 0.013 . 3 . . . . 81 PHE HE1 . 16231 1 837 . 1 1 76 76 PHE HE2 H 1 7.207 0.013 . 3 . . . . 81 PHE HE2 . 16231 1 838 . 1 1 76 76 PHE C C 13 173.462 0.010 . 1 . . . . 81 PHE C . 16231 1 839 . 1 1 76 76 PHE CA C 13 56.665 0.083 . 1 . . . . 81 PHE CA . 16231 1 840 . 1 1 76 76 PHE CB C 13 45.076 0.195 . 1 . . . . 81 PHE CB . 16231 1 841 . 1 1 76 76 PHE N N 15 118.636 0.070 . 1 . . . . 81 PHE N . 16231 1 842 . 1 1 77 77 TRP H H 1 9.288 0.008 . 1 . . . . 82 TRP H . 16231 1 843 . 1 1 77 77 TRP HA H 1 5.264 0.007 . 1 . . . . 82 TRP HA . 16231 1 844 . 1 1 77 77 TRP HB2 H 1 3.745 0.009 . 2 . . . . 82 TRP HB2 . 16231 1 845 . 1 1 77 77 TRP HB3 H 1 3.449 0.010 . 2 . . . . 82 TRP HB3 . 16231 1 846 . 1 1 77 77 TRP HD1 H 1 7.002 0.010 . 4 . . . . 82 TRP HD1 . 16231 1 847 . 1 1 77 77 TRP HE1 H 1 10.334 0.010 . 1 . . . . 82 TRP HE1 . 16231 1 848 . 1 1 77 77 TRP HZ2 H 1 6.182 0.009 . 4 . . . . 82 TRP HZ2 . 16231 1 849 . 1 1 77 77 TRP HZ3 H 1 6.585 0.004 . 4 . . . . 82 TRP HZ3 . 16231 1 850 . 1 1 77 77 TRP C C 13 174.321 0.010 . 1 . . . . 82 TRP C . 16231 1 851 . 1 1 77 77 TRP CA C 13 56.251 0.071 . 1 . . . . 82 TRP CA . 16231 1 852 . 1 1 77 77 TRP CB C 13 31.716 0.057 . 1 . . . . 82 TRP CB . 16231 1 853 . 1 1 77 77 TRP N N 15 117.068 0.040 . 1 . . . . 82 TRP N . 16231 1 854 . 1 1 77 77 TRP NE1 N 15 130.130 0.032 . 1 . . . . 82 TRP NE1 . 16231 1 855 . 1 1 78 78 THR H H 1 9.017 0.008 . 1 . . . . 83 THR H . 16231 1 856 . 1 1 78 78 THR HA H 1 5.309 0.006 . 1 . . . . 83 THR HA . 16231 1 857 . 1 1 78 78 THR HB H 1 4.540 0.009 . 1 . . . . 83 THR HB . 16231 1 858 . 1 1 78 78 THR HG1 H 1 5.580 0.013 . 1 . . . . 83 THR HG1 . 16231 1 859 . 1 1 78 78 THR HG21 H 1 1.506 0.004 . 1 . . . . 83 THR HG2 . 16231 1 860 . 1 1 78 78 THR HG22 H 1 1.506 0.004 . 1 . . . . 83 THR HG2 . 16231 1 861 . 1 1 78 78 THR HG23 H 1 1.506 0.004 . 1 . . . . 83 THR HG2 . 16231 1 862 . 1 1 78 78 THR C C 13 173.021 0.010 . 1 . . . . 83 THR C . 16231 1 863 . 1 1 78 78 THR CA C 13 58.487 0.115 . 1 . . . . 83 THR CA . 16231 1 864 . 1 1 78 78 THR CB C 13 71.805 0.069 . 1 . . . . 83 THR CB . 16231 1 865 . 1 1 78 78 THR CG2 C 13 22.321 0.098 . 1 . . . . 83 THR CG2 . 16231 1 866 . 1 1 78 78 THR N N 15 107.308 0.046 . 1 . . . . 83 THR N . 16231 1 867 . 1 1 79 79 TYR H H 1 8.528 0.006 . 1 . . . . 84 TYR H . 16231 1 868 . 1 1 79 79 TYR HA H 1 5.772 0.014 . 1 . . . . 84 TYR HA . 16231 1 869 . 1 1 79 79 TYR HB2 H 1 3.191 0.023 . 1 . . . . 84 TYR HB2 . 16231 1 870 . 1 1 79 79 TYR HB3 H 1 2.832 0.004 . 1 . . . . 84 TYR HB3 . 16231 1 871 . 1 1 79 79 TYR HD1 H 1 6.966 0.003 . 3 . . . . 84 TYR HD1 . 16231 1 872 . 1 1 79 79 TYR HD2 H 1 6.966 0.003 . 3 . . . . 84 TYR HD2 . 16231 1 873 . 1 1 79 79 TYR HE1 H 1 6.591 0.005 . 3 . . . . 84 TYR HE1 . 16231 1 874 . 1 1 79 79 TYR HE2 H 1 6.591 0.005 . 3 . . . . 84 TYR HE2 . 16231 1 875 . 1 1 79 79 TYR C C 13 173.891 0.010 . 1 . . . . 84 TYR C . 16231 1 876 . 1 1 79 79 TYR CA C 13 55.711 0.093 . 1 . . . . 84 TYR CA . 16231 1 877 . 1 1 79 79 TYR CB C 13 43.830 0.183 . 1 . . . . 84 TYR CB . 16231 1 878 . 1 1 79 79 TYR N N 15 119.113 0.125 . 1 . . . . 84 TYR N . 16231 1 879 . 1 1 80 80 VAL H H 1 8.633 0.005 . 1 . . . . 85 VAL H . 16231 1 880 . 1 1 80 80 VAL HA H 1 4.762 0.011 . 1 . . . . 85 VAL HA . 16231 1 881 . 1 1 80 80 VAL HB H 1 1.181 0.003 . 1 . . . . 85 VAL HB . 16231 1 882 . 1 1 80 80 VAL HG11 H 1 0.489 0.005 . 1 . . . . 85 VAL HG1 . 16231 1 883 . 1 1 80 80 VAL HG12 H 1 0.489 0.005 . 1 . . . . 85 VAL HG1 . 16231 1 884 . 1 1 80 80 VAL HG13 H 1 0.489 0.005 . 1 . . . . 85 VAL HG1 . 16231 1 885 . 1 1 80 80 VAL HG21 H 1 0.103 0.006 . 1 . . . . 85 VAL HG2 . 16231 1 886 . 1 1 80 80 VAL HG22 H 1 0.103 0.006 . 1 . . . . 85 VAL HG2 . 16231 1 887 . 1 1 80 80 VAL HG23 H 1 0.103 0.006 . 1 . . . . 85 VAL HG2 . 16231 1 888 . 1 1 80 80 VAL C C 13 174.128 0.007 . 1 . . . . 85 VAL C . 16231 1 889 . 1 1 80 80 VAL CA C 13 58.050 0.082 . 1 . . . . 85 VAL CA . 16231 1 890 . 1 1 80 80 VAL CB C 13 35.993 0.145 . 1 . . . . 85 VAL CB . 16231 1 891 . 1 1 80 80 VAL CG1 C 13 20.412 0.122 . 1 . . . . 85 VAL CG1 . 16231 1 892 . 1 1 80 80 VAL CG2 C 13 21.467 0.080 . 1 . . . . 85 VAL CG2 . 16231 1 893 . 1 1 80 80 VAL N N 15 119.047 0.069 . 1 . . . . 85 VAL N . 16231 1 894 . 1 1 81 81 ILE H H 1 6.708 0.004 . 1 . . . . 86 ILE H . 16231 1 895 . 1 1 81 81 ILE HA H 1 4.707 0.009 . 1 . . . . 86 ILE HA . 16231 1 896 . 1 1 81 81 ILE HB H 1 1.449 0.008 . 1 . . . . 86 ILE HB . 16231 1 897 . 1 1 81 81 ILE HD11 H 1 0.777 0.006 . 1 . . . . 86 ILE HD1 . 16231 1 898 . 1 1 81 81 ILE HD12 H 1 0.777 0.006 . 1 . . . . 86 ILE HD1 . 16231 1 899 . 1 1 81 81 ILE HD13 H 1 0.777 0.006 . 1 . . . . 86 ILE HD1 . 16231 1 900 . 1 1 81 81 ILE HG12 H 1 0.591 0.006 . 1 . . . . 86 ILE HG12 . 16231 1 901 . 1 1 81 81 ILE HG13 H 1 1.277 0.011 . 1 . . . . 86 ILE HG13 . 16231 1 902 . 1 1 81 81 ILE HG21 H 1 0.604 0.004 . 1 . . . . 86 ILE HG2 . 16231 1 903 . 1 1 81 81 ILE HG22 H 1 0.604 0.004 . 1 . . . . 86 ILE HG2 . 16231 1 904 . 1 1 81 81 ILE HG23 H 1 0.604 0.004 . 1 . . . . 86 ILE HG2 . 16231 1 905 . 1 1 81 81 ILE C C 13 175.275 0.010 . 1 . . . . 86 ILE C . 16231 1 906 . 1 1 81 81 ILE CA C 13 59.457 0.149 . 1 . . . . 86 ILE CA . 16231 1 907 . 1 1 81 81 ILE CB C 13 38.501 0.147 . 1 . . . . 86 ILE CB . 16231 1 908 . 1 1 81 81 ILE CD1 C 13 13.153 0.097 . 1 . . . . 86 ILE CD1 . 16231 1 909 . 1 1 81 81 ILE CG1 C 13 27.241 0.182 . 1 . . . . 86 ILE CG1 . 16231 1 910 . 1 1 81 81 ILE CG2 C 13 17.182 0.105 . 1 . . . . 86 ILE CG2 . 16231 1 911 . 1 1 81 81 ILE N N 15 117.042 0.127 . 1 . . . . 86 ILE N . 16231 1 912 . 1 1 82 82 LYS H H 1 9.427 0.008 . 1 . . . . 87 LYS H . 16231 1 913 . 1 1 82 82 LYS HA H 1 4.782 0.010 . 1 . . . . 87 LYS HA . 16231 1 914 . 1 1 82 82 LYS HB2 H 1 1.888 0.009 . 1 . . . . 87 LYS HB2 . 16231 1 915 . 1 1 82 82 LYS HB3 H 1 1.430 0.009 . 1 . . . . 87 LYS HB3 . 16231 1 916 . 1 1 82 82 LYS HD2 H 1 1.157 0.003 . 2 . . . . 87 LYS HD2 . 16231 1 917 . 1 1 82 82 LYS HD3 H 1 0.752 0.001 . 2 . . . . 87 LYS HD3 . 16231 1 918 . 1 1 82 82 LYS C C 13 175.461 0.010 . 1 . . . . 87 LYS C . 16231 1 919 . 1 1 82 82 LYS CA C 13 55.350 0.260 . 1 . . . . 87 LYS CA . 16231 1 920 . 1 1 82 82 LYS CB C 13 36.274 0.122 . 1 . . . . 87 LYS CB . 16231 1 921 . 1 1 82 82 LYS CD C 13 28.775 0.063 . 1 . . . . 87 LYS CD . 16231 1 922 . 1 1 82 82 LYS CE C 13 42.279 0.010 . 1 . . . . 87 LYS CE . 16231 1 923 . 1 1 82 82 LYS CG C 13 25.002 0.010 . 1 . . . . 87 LYS CG . 16231 1 924 . 1 1 82 82 LYS N N 15 129.587 0.085 . 1 . . . . 87 LYS N . 16231 1 925 . 1 1 83 83 ASP H H 1 9.926 0.005 . 1 . . . . 88 ASP H . 16231 1 926 . 1 1 83 83 ASP HA H 1 4.282 0.003 . 1 . . . . 88 ASP HA . 16231 1 927 . 1 1 83 83 ASP HB2 H 1 2.929 0.015 . 1 . . . . 88 ASP HB2 . 16231 1 928 . 1 1 83 83 ASP HB3 H 1 2.712 0.005 . 1 . . . . 88 ASP HB3 . 16231 1 929 . 1 1 83 83 ASP C C 13 175.699 0.010 . 1 . . . . 88 ASP C . 16231 1 930 . 1 1 83 83 ASP CA C 13 55.628 0.086 . 1 . . . . 88 ASP CA . 16231 1 931 . 1 1 83 83 ASP CB C 13 39.672 0.250 . 1 . . . . 88 ASP CB . 16231 1 932 . 1 1 83 83 ASP N N 15 131.152 0.156 . 1 . . . . 88 ASP N . 16231 1 933 . 1 1 84 84 GLY H H 1 8.153 0.004 . 1 . . . . 89 GLY H . 16231 1 934 . 1 1 84 84 GLY HA2 H 1 4.126 0.005 . 1 . . . . 89 GLY HA2 . 16231 1 935 . 1 1 84 84 GLY HA3 H 1 3.437 0.009 . 1 . . . . 89 GLY HA3 . 16231 1 936 . 1 1 84 84 GLY C C 13 173.176 0.006 . 1 . . . . 89 GLY C . 16231 1 937 . 1 1 84 84 GLY CA C 13 45.319 0.032 . 1 . . . . 89 GLY CA . 16231 1 938 . 1 1 84 84 GLY N N 15 98.898 0.090 . 1 . . . . 89 GLY N . 16231 1 939 . 1 1 85 85 LEU H H 1 7.620 0.003 . 1 . . . . 90 LEU H . 16231 1 940 . 1 1 85 85 LEU HA H 1 4.567 0.005 . 1 . . . . 90 LEU HA . 16231 1 941 . 1 1 85 85 LEU HB2 H 1 1.749 0.005 . 1 . . . . 90 LEU HB2 . 16231 1 942 . 1 1 85 85 LEU HB3 H 1 1.197 0.008 . 1 . . . . 90 LEU HB3 . 16231 1 943 . 1 1 85 85 LEU HD11 H 1 0.966 0.008 . 1 . . . . 90 LEU HD1 . 16231 1 944 . 1 1 85 85 LEU HD12 H 1 0.966 0.008 . 1 . . . . 90 LEU HD1 . 16231 1 945 . 1 1 85 85 LEU HD13 H 1 0.966 0.008 . 1 . . . . 90 LEU HD1 . 16231 1 946 . 1 1 85 85 LEU HD21 H 1 0.865 0.006 . 1 . . . . 90 LEU HD2 . 16231 1 947 . 1 1 85 85 LEU HD22 H 1 0.865 0.006 . 1 . . . . 90 LEU HD2 . 16231 1 948 . 1 1 85 85 LEU HD23 H 1 0.865 0.006 . 1 . . . . 90 LEU HD2 . 16231 1 949 . 1 1 85 85 LEU HG H 1 1.535 0.010 . 1 . . . . 90 LEU HG . 16231 1 950 . 1 1 85 85 LEU C C 13 174.287 0.010 . 1 . . . . 90 LEU C . 16231 1 951 . 1 1 85 85 LEU CA C 13 53.481 0.049 . 1 . . . . 90 LEU CA . 16231 1 952 . 1 1 85 85 LEU CB C 13 44.170 0.081 . 1 . . . . 90 LEU CB . 16231 1 953 . 1 1 85 85 LEU CD1 C 13 25.285 0.120 . 1 . . . . 90 LEU CD1 . 16231 1 954 . 1 1 85 85 LEU CD2 C 13 23.360 0.055 . 1 . . . . 90 LEU CD2 . 16231 1 955 . 1 1 85 85 LEU CG C 13 27.141 0.114 . 1 . . . . 90 LEU CG . 16231 1 956 . 1 1 85 85 LEU N N 15 122.773 0.053 . 1 . . . . 90 LEU N . 16231 1 957 . 1 1 86 86 GLY H H 1 8.114 0.006 . 1 . . . . 91 GLY H . 16231 1 958 . 1 1 86 86 GLY HA2 H 1 3.340 0.005 . 1 . . . . 91 GLY HA2 . 16231 1 959 . 1 1 86 86 GLY HA3 H 1 4.746 0.010 . 1 . . . . 91 GLY HA3 . 16231 1 960 . 1 1 86 86 GLY C C 13 173.264 0.003 . 1 . . . . 91 GLY C . 16231 1 961 . 1 1 86 86 GLY CA C 13 44.500 0.127 . 1 . . . . 91 GLY CA . 16231 1 962 . 1 1 86 86 GLY N N 15 105.142 0.111 . 1 . . . . 91 GLY N . 16231 1 963 . 1 1 87 87 TYR H H 1 8.715 0.010 . 1 . . . . 92 TYR H . 16231 1 964 . 1 1 87 87 TYR HA H 1 4.755 0.007 . 1 . . . . 92 TYR HA . 16231 1 965 . 1 1 87 87 TYR HB2 H 1 2.299 0.013 . 1 . . . . 92 TYR HB2 . 16231 1 966 . 1 1 87 87 TYR HB3 H 1 3.113 0.008 . 1 . . . . 92 TYR HB3 . 16231 1 967 . 1 1 87 87 TYR HD1 H 1 7.013 0.014 . 3 . . . . 92 TYR HD1 . 16231 1 968 . 1 1 87 87 TYR HD2 H 1 7.013 0.014 . 3 . . . . 92 TYR HD2 . 16231 1 969 . 1 1 87 87 TYR HE1 H 1 6.785 0.005 . 3 . . . . 92 TYR HE1 . 16231 1 970 . 1 1 87 87 TYR HE2 H 1 6.785 0.005 . 3 . . . . 92 TYR HE2 . 16231 1 971 . 1 1 87 87 TYR C C 13 173.631 0.010 . 1 . . . . 92 TYR C . 16231 1 972 . 1 1 87 87 TYR CA C 13 57.009 0.067 . 1 . . . . 92 TYR CA . 16231 1 973 . 1 1 87 87 TYR CB C 13 43.387 0.084 . 1 . . . . 92 TYR CB . 16231 1 974 . 1 1 87 87 TYR N N 15 121.728 0.054 . 1 . . . . 92 TYR N . 16231 1 975 . 1 1 88 88 ARG H H 1 8.755 0.006 . 1 . . . . 93 ARG H . 16231 1 976 . 1 1 88 88 ARG HA H 1 5.857 0.009 . 1 . . . . 93 ARG HA . 16231 1 977 . 1 1 88 88 ARG HB2 H 1 2.048 0.013 . 1 . . . . 93 ARG HB2 . 16231 1 978 . 1 1 88 88 ARG HB3 H 1 1.696 0.008 . 1 . . . . 93 ARG HB3 . 16231 1 979 . 1 1 88 88 ARG HD2 H 1 3.136 0.003 . 2 . . . . 93 ARG HD2 . 16231 1 980 . 1 1 88 88 ARG HD3 H 1 2.853 0.006 . 2 . . . . 93 ARG HD3 . 16231 1 981 . 1 1 88 88 ARG C C 13 178.571 0.012 . 1 . . . . 93 ARG C . 16231 1 982 . 1 1 88 88 ARG CA C 13 54.874 0.095 . 1 . . . . 93 ARG CA . 16231 1 983 . 1 1 88 88 ARG CB C 13 35.218 0.116 . 1 . . . . 93 ARG CB . 16231 1 984 . 1 1 88 88 ARG CD C 13 43.464 0.039 . 1 . . . . 93 ARG CD . 16231 1 985 . 1 1 88 88 ARG CG C 13 27.322 0.010 . 1 . . . . 93 ARG CG . 16231 1 986 . 1 1 88 88 ARG N N 15 115.798 0.072 . 1 . . . . 93 ARG N . 16231 1 987 . 1 1 89 89 GLN H H 1 7.897 0.007 . 1 . . . . 94 GLN H . 16231 1 988 . 1 1 89 89 GLN HA H 1 4.620 0.007 . 1 . . . . 94 GLN HA . 16231 1 989 . 1 1 89 89 GLN HB2 H 1 2.760 0.014 . 2 . . . . 94 GLN HB2 . 16231 1 990 . 1 1 89 89 GLN HB3 H 1 2.760 0.014 . 2 . . . . 94 GLN HB3 . 16231 1 991 . 1 1 89 89 GLN HE21 H 1 7.689 0.001 . 2 . . . . 94 GLN HE21 . 16231 1 992 . 1 1 89 89 GLN HE22 H 1 7.554 0.013 . 2 . . . . 94 GLN HE22 . 16231 1 993 . 1 1 89 89 GLN HG2 H 1 2.052 0.006 . 2 . . . . 94 GLN HG2 . 16231 1 994 . 1 1 89 89 GLN HG3 H 1 2.613 0.005 . 2 . . . . 94 GLN HG3 . 16231 1 995 . 1 1 89 89 GLN C C 13 174.598 0.010 . 1 . . . . 94 GLN C . 16231 1 996 . 1 1 89 89 GLN CA C 13 56.593 0.109 . 1 . . . . 94 GLN CA . 16231 1 997 . 1 1 89 89 GLN CB C 13 27.938 0.136 . 1 . . . . 94 GLN CB . 16231 1 998 . 1 1 89 89 GLN CG C 13 33.056 0.132 . 1 . . . . 94 GLN CG . 16231 1 999 . 1 1 89 89 GLN N N 15 122.932 0.131 . 1 . . . . 94 GLN N . 16231 1 1000 . 1 1 89 89 GLN NE2 N 15 107.011 0.017 . 1 . . . . 94 GLN NE2 . 16231 1 1001 . 1 1 90 90 ASP H H 1 8.499 0.004 . 1 . . . . 95 ASP H . 16231 1 1002 . 1 1 90 90 ASP HA H 1 5.220 0.012 . 1 . . . . 95 ASP HA . 16231 1 1003 . 1 1 90 90 ASP HB2 H 1 2.548 0.045 . 1 . . . . 95 ASP HB2 . 16231 1 1004 . 1 1 90 90 ASP HB3 H 1 2.406 0.007 . 1 . . . . 95 ASP HB3 . 16231 1 1005 . 1 1 90 90 ASP C C 13 176.907 0.010 . 1 . . . . 95 ASP C . 16231 1 1006 . 1 1 90 90 ASP CA C 13 53.465 0.046 . 1 . . . . 95 ASP CA . 16231 1 1007 . 1 1 90 90 ASP CB C 13 44.135 0.044 . 1 . . . . 95 ASP CB . 16231 1 1008 . 1 1 90 90 ASP N N 15 124.149 0.094 . 1 . . . . 95 ASP N . 16231 1 1009 . 1 1 91 91 ASN HA H 1 4.535 0.003 . 1 . . . . 96 ASN HA . 16231 1 1010 . 1 1 91 91 ASN HB2 H 1 2.807 0.015 . 2 . . . . 96 ASN HB2 . 16231 1 1011 . 1 1 91 91 ASN HB3 H 1 2.974 0.014 . 2 . . . . 96 ASN HB3 . 16231 1 1012 . 1 1 91 91 ASN HD21 H 1 7.698 0.003 . 2 . . . . 96 ASN HD21 . 16231 1 1013 . 1 1 91 91 ASN HD22 H 1 6.944 0.009 . 2 . . . . 96 ASN HD22 . 16231 1 1014 . 1 1 91 91 ASN C C 13 174.963 0.010 . 1 . . . . 96 ASN C . 16231 1 1015 . 1 1 91 91 ASN CA C 13 54.435 0.047 . 1 . . . . 96 ASN CA . 16231 1 1016 . 1 1 91 91 ASN CB C 13 37.108 0.084 . 1 . . . . 96 ASN CB . 16231 1 1017 . 1 1 91 91 ASN N N 15 111.794 0.052 . 1 . . . . 96 ASN N . 16231 1 1018 . 1 1 91 91 ASN ND2 N 15 112.279 0.202 . 1 . . . . 96 ASN ND2 . 16231 1 1019 . 1 1 92 92 GLY H H 1 8.065 0.005 . 1 . . . . 97 GLY H . 16231 1 1020 . 1 1 92 92 GLY HA2 H 1 1.357 0.008 . 1 . . . . 97 GLY HA2 . 16231 1 1021 . 1 1 92 92 GLY HA3 H 1 3.509 0.011 . 1 . . . . 97 GLY HA3 . 16231 1 1022 . 1 1 92 92 GLY C C 13 175.018 0.010 . 1 . . . . 97 GLY C . 16231 1 1023 . 1 1 92 92 GLY CA C 13 45.224 0.086 . 1 . . . . 97 GLY CA . 16231 1 1024 . 1 1 92 92 GLY N N 15 104.531 0.042 . 1 . . . . 97 GLY N . 16231 1 1025 . 1 1 93 93 GLU H H 1 8.425 0.004 . 1 . . . . 98 GLU H . 16231 1 1026 . 1 1 93 93 GLU HA H 1 5.164 0.004 . 1 . . . . 98 GLU HA . 16231 1 1027 . 1 1 93 93 GLU HB2 H 1 1.945 0.005 . 2 . . . . 98 GLU HB2 . 16231 1 1028 . 1 1 93 93 GLU HB3 H 1 1.945 0.005 . 2 . . . . 98 GLU HB3 . 16231 1 1029 . 1 1 93 93 GLU HG2 H 1 2.025 0.011 . 2 . . . . 98 GLU HG2 . 16231 1 1030 . 1 1 93 93 GLU HG3 H 1 2.025 0.011 . 2 . . . . 98 GLU HG3 . 16231 1 1031 . 1 1 93 93 GLU C C 13 174.557 0.042 . 1 . . . . 98 GLU C . 16231 1 1032 . 1 1 93 93 GLU CA C 13 56.170 0.073 . 1 . . . . 98 GLU CA . 16231 1 1033 . 1 1 93 93 GLU CB C 13 33.366 0.157 . 1 . . . . 98 GLU CB . 16231 1 1034 . 1 1 93 93 GLU CG C 13 36.250 0.141 . 1 . . . . 98 GLU CG . 16231 1 1035 . 1 1 93 93 GLU N N 15 127.341 0.054 . 1 . . . . 98 GLU N . 16231 1 1036 . 1 1 94 94 TRP H H 1 9.132 0.004 . 1 . . . . 99 TRP H . 16231 1 1037 . 1 1 94 94 TRP HA H 1 5.028 0.006 . 1 . . . . 99 TRP HA . 16231 1 1038 . 1 1 94 94 TRP HB2 H 1 3.072 0.011 . 1 . . . . 99 TRP HB2 . 16231 1 1039 . 1 1 94 94 TRP HB3 H 1 3.442 0.007 . 1 . . . . 99 TRP HB3 . 16231 1 1040 . 1 1 94 94 TRP HD1 H 1 7.514 0.008 . 1 . . . . 99 TRP HD1 . 16231 1 1041 . 1 1 94 94 TRP HE1 H 1 9.865 0.009 . 1 . . . . 99 TRP HE1 . 16231 1 1042 . 1 1 94 94 TRP HH2 H 1 6.766 0.012 . 1 . . . . 99 TRP HH2 . 16231 1 1043 . 1 1 94 94 TRP HZ2 H 1 7.319 0.015 . 1 . . . . 99 TRP HZ2 . 16231 1 1044 . 1 1 94 94 TRP HZ3 H 1 6.514 0.002 . 1 . . . . 99 TRP HZ3 . 16231 1 1045 . 1 1 94 94 TRP C C 13 173.552 0.010 . 1 . . . . 99 TRP C . 16231 1 1046 . 1 1 94 94 TRP CA C 13 57.506 0.052 . 1 . . . . 99 TRP CA . 16231 1 1047 . 1 1 94 94 TRP CB C 13 32.975 0.073 . 1 . . . . 99 TRP CB . 16231 1 1048 . 1 1 94 94 TRP N N 15 129.593 0.128 . 1 . . . . 99 TRP N . 16231 1 1049 . 1 1 94 94 TRP NE1 N 15 130.780 0.026 . 1 . . . . 99 TRP NE1 . 16231 1 1050 . 1 1 95 95 THR H H 1 7.423 0.007 . 1 . . . . 100 THR H . 16231 1 1051 . 1 1 95 95 THR HA H 1 4.791 0.003 . 1 . . . . 100 THR HA . 16231 1 1052 . 1 1 95 95 THR HB H 1 3.511 0.002 . 1 . . . . 100 THR HB . 16231 1 1053 . 1 1 95 95 THR HG21 H 1 0.825 0.009 . 1 . . . . 100 THR HG2 . 16231 1 1054 . 1 1 95 95 THR HG22 H 1 0.825 0.009 . 1 . . . . 100 THR HG2 . 16231 1 1055 . 1 1 95 95 THR HG23 H 1 0.825 0.009 . 1 . . . . 100 THR HG2 . 16231 1 1056 . 1 1 95 95 THR C C 13 172.298 0.009 . 1 . . . . 100 THR C . 16231 1 1057 . 1 1 95 95 THR CA C 13 60.576 0.035 . 1 . . . . 100 THR CA . 16231 1 1058 . 1 1 95 95 THR CB C 13 70.410 0.057 . 1 . . . . 100 THR CB . 16231 1 1059 . 1 1 95 95 THR CG2 C 13 20.822 0.198 . 1 . . . . 100 THR CG2 . 16231 1 1060 . 1 1 95 95 THR N N 15 122.587 0.064 . 1 . . . . 100 THR N . 16231 1 1061 . 1 1 96 96 VAL H H 1 8.503 0.005 . 1 . . . . 101 VAL H . 16231 1 1062 . 1 1 96 96 VAL HA H 1 2.828 0.006 . 1 . . . . 101 VAL HA . 16231 1 1063 . 1 1 96 96 VAL HB H 1 2.025 0.017 . 1 . . . . 101 VAL HB . 16231 1 1064 . 1 1 96 96 VAL HG11 H 1 0.125 0.006 . 1 . . . . 101 VAL HG1 . 16231 1 1065 . 1 1 96 96 VAL HG12 H 1 0.125 0.006 . 1 . . . . 101 VAL HG1 . 16231 1 1066 . 1 1 96 96 VAL HG13 H 1 0.125 0.006 . 1 . . . . 101 VAL HG1 . 16231 1 1067 . 1 1 96 96 VAL HG21 H 1 0.584 0.010 . 1 . . . . 101 VAL HG2 . 16231 1 1068 . 1 1 96 96 VAL HG22 H 1 0.584 0.010 . 1 . . . . 101 VAL HG2 . 16231 1 1069 . 1 1 96 96 VAL HG23 H 1 0.584 0.010 . 1 . . . . 101 VAL HG2 . 16231 1 1070 . 1 1 96 96 VAL C C 13 176.594 0.010 . 1 . . . . 101 VAL C . 16231 1 1071 . 1 1 96 96 VAL CA C 13 63.027 0.050 . 1 . . . . 101 VAL CA . 16231 1 1072 . 1 1 96 96 VAL CB C 13 30.694 0.021 . 1 . . . . 101 VAL CB . 16231 1 1073 . 1 1 96 96 VAL CG1 C 13 21.279 0.032 . 1 . . . . 101 VAL CG1 . 16231 1 1074 . 1 1 96 96 VAL CG2 C 13 22.373 0.069 . 1 . . . . 101 VAL CG2 . 16231 1 1075 . 1 1 96 96 VAL N N 15 125.112 0.156 . 1 . . . . 101 VAL N . 16231 1 1076 . 1 1 97 97 THR H H 1 8.804 0.004 . 1 . . . . 102 THR H . 16231 1 1077 . 1 1 97 97 THR HA H 1 4.296 0.004 . 1 . . . . 102 THR HA . 16231 1 1078 . 1 1 97 97 THR HG21 H 1 0.933 0.010 . 1 . . . . 102 THR HG2 . 16231 1 1079 . 1 1 97 97 THR HG22 H 1 0.933 0.010 . 1 . . . . 102 THR HG2 . 16231 1 1080 . 1 1 97 97 THR HG23 H 1 0.933 0.010 . 1 . . . . 102 THR HG2 . 16231 1 1081 . 1 1 97 97 THR C C 13 173.685 0.003 . 1 . . . . 102 THR C . 16231 1 1082 . 1 1 97 97 THR CA C 13 61.872 0.177 . 1 . . . . 102 THR CA . 16231 1 1083 . 1 1 97 97 THR CB C 13 70.173 0.051 . 1 . . . . 102 THR CB . 16231 1 1084 . 1 1 97 97 THR N N 15 120.476 0.093 . 1 . . . . 102 THR N . 16231 1 1085 . 1 1 98 98 GLU H H 1 7.763 0.007 . 1 . . . . 103 GLU H . 16231 1 1086 . 1 1 98 98 GLU HA H 1 4.427 0.008 . 1 . . . . 103 GLU HA . 16231 1 1087 . 1 1 98 98 GLU HB2 H 1 1.984 0.011 . 2 . . . . 103 GLU HB2 . 16231 1 1088 . 1 1 98 98 GLU HB3 H 1 1.984 0.011 . 2 . . . . 103 GLU HB3 . 16231 1 1089 . 1 1 98 98 GLU HG2 H 1 1.944 0.004 . 2 . . . . 103 GLU HG2 . 16231 1 1090 . 1 1 98 98 GLU HG3 H 1 2.178 0.015 . 2 . . . . 103 GLU HG3 . 16231 1 1091 . 1 1 98 98 GLU C C 13 172.862 0.010 . 1 . . . . 103 GLU C . 16231 1 1092 . 1 1 98 98 GLU CA C 13 55.243 0.027 . 1 . . . . 103 GLU CA . 16231 1 1093 . 1 1 98 98 GLU CB C 13 31.207 0.106 . 1 . . . . 103 GLU CB . 16231 1 1094 . 1 1 98 98 GLU CG C 13 34.010 0.174 . 1 . . . . 103 GLU CG . 16231 1 1095 . 1 1 98 98 GLU N N 15 118.408 0.053 . 1 . . . . 103 GLU N . 16231 1 1096 . 1 1 99 99 PHE H H 1 8.775 0.006 . 1 . . . . 104 PHE H . 16231 1 1097 . 1 1 99 99 PHE HA H 1 5.414 0.006 . 1 . . . . 104 PHE HA . 16231 1 1098 . 1 1 99 99 PHE HB2 H 1 2.685 0.010 . 1 . . . . 104 PHE HB2 . 16231 1 1099 . 1 1 99 99 PHE HB3 H 1 2.971 0.004 . 1 . . . . 104 PHE HB3 . 16231 1 1100 . 1 1 99 99 PHE HD1 H 1 7.066 0.018 . 3 . . . . 104 PHE HD1 . 16231 1 1101 . 1 1 99 99 PHE HD2 H 1 7.066 0.018 . 3 . . . . 104 PHE HD2 . 16231 1 1102 . 1 1 99 99 PHE HE1 H 1 7.260 0.013 . 3 . . . . 104 PHE HE1 . 16231 1 1103 . 1 1 99 99 PHE HE2 H 1 7.260 0.013 . 3 . . . . 104 PHE HE2 . 16231 1 1104 . 1 1 99 99 PHE HZ H 1 7.124 0.003 . 1 . . . . 104 PHE HZ . 16231 1 1105 . 1 1 99 99 PHE C C 13 176.308 0.010 . 1 . . . . 104 PHE C . 16231 1 1106 . 1 1 99 99 PHE CA C 13 56.602 0.051 . 1 . . . . 104 PHE CA . 16231 1 1107 . 1 1 99 99 PHE CB C 13 42.894 0.085 . 1 . . . . 104 PHE CB . 16231 1 1108 . 1 1 99 99 PHE N N 15 117.961 0.158 . 1 . . . . 104 PHE N . 16231 1 1109 . 1 1 100 100 VAL H H 1 9.176 0.006 . 1 . . . . 105 VAL H . 16231 1 1110 . 1 1 100 100 VAL HA H 1 5.053 0.013 . 1 . . . . 105 VAL HA . 16231 1 1111 . 1 1 100 100 VAL HB H 1 2.012 0.009 . 1 . . . . 105 VAL HB . 16231 1 1112 . 1 1 100 100 VAL HG11 H 1 0.792 0.007 . 1 . . . . 105 VAL HG1 . 16231 1 1113 . 1 1 100 100 VAL HG12 H 1 0.792 0.007 . 1 . . . . 105 VAL HG1 . 16231 1 1114 . 1 1 100 100 VAL HG13 H 1 0.792 0.007 . 1 . . . . 105 VAL HG1 . 16231 1 1115 . 1 1 100 100 VAL HG21 H 1 0.824 0.004 . 1 . . . . 105 VAL HG2 . 16231 1 1116 . 1 1 100 100 VAL HG22 H 1 0.824 0.004 . 1 . . . . 105 VAL HG2 . 16231 1 1117 . 1 1 100 100 VAL HG23 H 1 0.824 0.004 . 1 . . . . 105 VAL HG2 . 16231 1 1118 . 1 1 100 100 VAL C C 13 175.677 0.010 . 1 . . . . 105 VAL C . 16231 1 1119 . 1 1 100 100 VAL CA C 13 58.929 0.038 . 1 . . . . 105 VAL CA . 16231 1 1120 . 1 1 100 100 VAL CB C 13 35.567 0.107 . 1 . . . . 105 VAL CB . 16231 1 1121 . 1 1 100 100 VAL CG1 C 13 21.549 0.034 . 1 . . . . 105 VAL CG1 . 16231 1 1122 . 1 1 100 100 VAL CG2 C 13 18.354 0.062 . 1 . . . . 105 VAL CG2 . 16231 1 1123 . 1 1 100 100 VAL N N 15 112.559 0.050 . 1 . . . . 105 VAL N . 16231 1 1124 . 1 1 101 101 ASN H H 1 9.113 0.005 . 1 . . . . 106 ASN H . 16231 1 1125 . 1 1 101 101 ASN HA H 1 5.034 0.015 . 1 . . . . 106 ASN HA . 16231 1 1126 . 1 1 101 101 ASN HB2 H 1 2.774 0.009 . 2 . . . . 106 ASN HB2 . 16231 1 1127 . 1 1 101 101 ASN HB3 H 1 3.024 0.009 . 2 . . . . 106 ASN HB3 . 16231 1 1128 . 1 1 101 101 ASN HD21 H 1 7.409 0.009 . 2 . . . . 106 ASN HD21 . 16231 1 1129 . 1 1 101 101 ASN HD22 H 1 6.566 0.008 . 2 . . . . 106 ASN HD22 . 16231 1 1130 . 1 1 101 101 ASN C C 13 176.883 0.010 . 1 . . . . 106 ASN C . 16231 1 1131 . 1 1 101 101 ASN CA C 13 52.833 0.059 . 1 . . . . 106 ASN CA . 16231 1 1132 . 1 1 101 101 ASN CB C 13 40.192 0.061 . 1 . . . . 106 ASN CB . 16231 1 1133 . 1 1 101 101 ASN N N 15 115.945 0.076 . 1 . . . . 106 ASN N . 16231 1 1134 . 1 1 101 101 ASN ND2 N 15 115.870 0.021 . 1 . . . . 106 ASN ND2 . 16231 1 1135 . 1 1 102 102 GLU H H 1 9.088 0.006 . 1 . . . . 107 GLU H . 16231 1 1136 . 1 1 102 102 GLU HA H 1 3.905 0.004 . 1 . . . . 107 GLU HA . 16231 1 1137 . 1 1 102 102 GLU HB2 H 1 2.116 0.007 . 2 . . . . 107 GLU HB2 . 16231 1 1138 . 1 1 102 102 GLU HB3 H 1 1.971 0.006 . 2 . . . . 107 GLU HB3 . 16231 1 1139 . 1 1 102 102 GLU C C 13 178.327 0.004 . 1 . . . . 107 GLU C . 16231 1 1140 . 1 1 102 102 GLU CA C 13 59.810 0.055 . 1 . . . . 107 GLU CA . 16231 1 1141 . 1 1 102 102 GLU CB C 13 28.943 0.201 . 1 . . . . 107 GLU CB . 16231 1 1142 . 1 1 102 102 GLU N N 15 120.609 0.068 . 1 . . . . 107 GLU N . 16231 1 1143 . 1 1 103 103 ASP H H 1 7.989 0.009 . 1 . . . . 108 ASP H . 16231 1 1144 . 1 1 103 103 ASP HA H 1 4.415 0.004 . 1 . . . . 108 ASP HA . 16231 1 1145 . 1 1 103 103 ASP HB2 H 1 2.621 0.007 . 2 . . . . 108 ASP HB2 . 16231 1 1146 . 1 1 103 103 ASP HB3 H 1 3.068 0.007 . 2 . . . . 108 ASP HB3 . 16231 1 1147 . 1 1 103 103 ASP C C 13 177.269 0.010 . 1 . . . . 108 ASP C . 16231 1 1148 . 1 1 103 103 ASP CA C 13 53.983 0.073 . 1 . . . . 108 ASP CA . 16231 1 1149 . 1 1 103 103 ASP CB C 13 39.864 0.063 . 1 . . . . 108 ASP CB . 16231 1 1150 . 1 1 103 103 ASP N N 15 114.417 0.050 . 1 . . . . 108 ASP N . 16231 1 1151 . 1 1 104 104 GLY H H 1 8.443 0.004 . 1 . . . . 109 GLY H . 16231 1 1152 . 1 1 104 104 GLY HA2 H 1 3.352 0.005 . 2 . . . . 109 GLY HA2 . 16231 1 1153 . 1 1 104 104 GLY HA3 H 1 4.332 0.010 . 2 . . . . 109 GLY HA3 . 16231 1 1154 . 1 1 104 104 GLY C C 13 174.494 0.010 . 1 . . . . 109 GLY C . 16231 1 1155 . 1 1 104 104 GLY CA C 13 44.930 0.170 . 1 . . . . 109 GLY CA . 16231 1 1156 . 1 1 104 104 GLY N N 15 105.087 0.066 . 1 . . . . 109 GLY N . 16231 1 1157 . 1 1 105 105 THR H H 1 8.133 0.003 . 1 . . . . 110 THR H . 16231 1 1158 . 1 1 105 105 THR HA H 1 4.521 0.003 . 1 . . . . 110 THR HA . 16231 1 1159 . 1 1 105 105 THR HB H 1 4.340 0.002 . 1 . . . . 110 THR HB . 16231 1 1160 . 1 1 105 105 THR HG21 H 1 1.220 0.002 . 1 . . . . 110 THR HG2 . 16231 1 1161 . 1 1 105 105 THR HG22 H 1 1.220 0.002 . 1 . . . . 110 THR HG2 . 16231 1 1162 . 1 1 105 105 THR HG23 H 1 1.220 0.002 . 1 . . . . 110 THR HG2 . 16231 1 1163 . 1 1 105 105 THR CA C 13 60.507 0.026 . 1 . . . . 110 THR CA . 16231 1 1164 . 1 1 105 105 THR CB C 13 69.057 0.173 . 1 . . . . 110 THR CB . 16231 1 1165 . 1 1 105 105 THR CG2 C 13 22.123 0.028 . 1 . . . . 110 THR CG2 . 16231 1 1166 . 1 1 105 105 THR N N 15 112.459 0.057 . 1 . . . . 110 THR N . 16231 1 1167 . 1 1 106 106 PRO HA H 1 4.398 0.006 . 1 . . . . 111 PRO HA . 16231 1 1168 . 1 1 106 106 PRO HD2 H 1 3.890 0.002 . 2 . . . . 111 PRO HD2 . 16231 1 1169 . 1 1 106 106 PRO HD3 H 1 3.595 0.002 . 2 . . . . 111 PRO HD3 . 16231 1 1170 . 1 1 106 106 PRO C C 13 176.630 0.004 . 1 . . . . 111 PRO C . 16231 1 1171 . 1 1 106 106 PRO CA C 13 64.311 0.063 . 1 . . . . 111 PRO CA . 16231 1 1172 . 1 1 106 106 PRO CB C 13 32.094 0.036 . 1 . . . . 111 PRO CB . 16231 1 1173 . 1 1 106 106 PRO CG C 13 28.021 0.010 . 1 . . . . 111 PRO CG . 16231 1 1174 . 1 1 107 107 ALA H H 1 8.284 0.004 . 1 . . . . 112 ALA H . 16231 1 1175 . 1 1 107 107 ALA HA H 1 4.300 0.004 . 1 . . . . 112 ALA HA . 16231 1 1176 . 1 1 107 107 ALA HB1 H 1 0.871 0.009 . 1 . . . . 112 ALA HB . 16231 1 1177 . 1 1 107 107 ALA HB2 H 1 0.871 0.009 . 1 . . . . 112 ALA HB . 16231 1 1178 . 1 1 107 107 ALA HB3 H 1 0.871 0.009 . 1 . . . . 112 ALA HB . 16231 1 1179 . 1 1 107 107 ALA C C 13 176.910 0.010 . 1 . . . . 112 ALA C . 16231 1 1180 . 1 1 107 107 ALA CA C 13 51.517 0.164 . 1 . . . . 112 ALA CA . 16231 1 1181 . 1 1 107 107 ALA CB C 13 19.469 0.060 . 1 . . . . 112 ALA CB . 16231 1 1182 . 1 1 107 107 ALA N N 15 125.149 0.118 . 1 . . . . 112 ALA N . 16231 1 1183 . 1 1 108 108 ASP H H 1 8.509 0.003 . 1 . . . . 113 ASP H . 16231 1 1184 . 1 1 108 108 ASP HA H 1 4.646 0.009 . 1 . . . . 113 ASP HA . 16231 1 1185 . 1 1 108 108 ASP HB2 H 1 2.764 0.006 . 2 . . . . 113 ASP HB2 . 16231 1 1186 . 1 1 108 108 ASP HB3 H 1 2.534 0.007 . 2 . . . . 113 ASP HB3 . 16231 1 1187 . 1 1 108 108 ASP C C 13 176.722 0.010 . 1 . . . . 113 ASP C . 16231 1 1188 . 1 1 108 108 ASP CA C 13 53.437 0.024 . 1 . . . . 113 ASP CA . 16231 1 1189 . 1 1 108 108 ASP CB C 13 40.721 0.110 . 1 . . . . 113 ASP CB . 16231 1 1190 . 1 1 108 108 ASP N N 15 121.045 0.044 . 1 . . . . 113 ASP N . 16231 1 1191 . 1 1 109 109 THR H H 1 8.140 0.005 . 1 . . . . 114 THR H . 16231 1 1192 . 1 1 109 109 THR HA H 1 3.935 0.006 . 1 . . . . 114 THR HA . 16231 1 1193 . 1 1 109 109 THR HB H 1 4.245 0.008 . 1 . . . . 114 THR HB . 16231 1 1194 . 1 1 109 109 THR HG21 H 1 0.769 0.005 . 1 . . . . 114 THR HG2 . 16231 1 1195 . 1 1 109 109 THR HG22 H 1 0.769 0.005 . 1 . . . . 114 THR HG2 . 16231 1 1196 . 1 1 109 109 THR HG23 H 1 0.769 0.005 . 1 . . . . 114 THR HG2 . 16231 1 1197 . 1 1 109 109 THR C C 13 174.976 0.004 . 1 . . . . 114 THR C . 16231 1 1198 . 1 1 109 109 THR CA C 13 61.712 0.140 . 1 . . . . 114 THR CA . 16231 1 1199 . 1 1 109 109 THR CB C 13 68.638 0.063 . 1 . . . . 114 THR CB . 16231 1 1200 . 1 1 109 109 THR CG2 C 13 21.203 0.014 . 1 . . . . 114 THR CG2 . 16231 1 1201 . 1 1 109 109 THR N N 15 113.563 0.059 . 1 . . . . 114 THR N . 16231 1 1202 . 1 1 110 110 SER H H 1 8.323 0.003 . 1 . . . . 115 SER H . 16231 1 1203 . 1 1 110 110 SER HA H 1 4.333 0.003 . 1 . . . . 115 SER HA . 16231 1 1204 . 1 1 110 110 SER HB2 H 1 3.890 0.007 . 2 . . . . 115 SER HB2 . 16231 1 1205 . 1 1 110 110 SER HB3 H 1 3.890 0.007 . 2 . . . . 115 SER HB3 . 16231 1 1206 . 1 1 110 110 SER C C 13 174.562 0.010 . 1 . . . . 115 SER C . 16231 1 1207 . 1 1 110 110 SER CA C 13 59.416 0.023 . 1 . . . . 115 SER CA . 16231 1 1208 . 1 1 110 110 SER CB C 13 63.777 0.026 . 1 . . . . 115 SER CB . 16231 1 1209 . 1 1 110 110 SER N N 15 116.873 0.121 . 1 . . . . 115 SER N . 16231 1 1210 . 1 1 111 111 LEU H H 1 7.847 0.009 . 1 . . . . 116 LEU H . 16231 1 1211 . 1 1 111 111 LEU HA H 1 4.355 0.011 . 1 . . . . 116 LEU HA . 16231 1 1212 . 1 1 111 111 LEU C C 13 177.067 0.010 . 1 . . . . 116 LEU C . 16231 1 1213 . 1 1 111 111 LEU CA C 13 54.793 0.007 . 1 . . . . 116 LEU CA . 16231 1 1214 . 1 1 111 111 LEU CB C 13 42.340 0.023 . 1 . . . . 116 LEU CB . 16231 1 1215 . 1 1 111 111 LEU N N 15 122.573 0.057 . 1 . . . . 116 LEU N . 16231 1 1216 . 1 1 112 112 GLU H H 1 8.188 0.008 . 1 . . . . 117 GLU H . 16231 1 1217 . 1 1 112 112 GLU HA H 1 4.528 0.001 . 1 . . . . 117 GLU HA . 16231 1 1218 . 1 1 112 112 GLU CA C 13 54.491 0.041 . 1 . . . . 117 GLU CA . 16231 1 1219 . 1 1 112 112 GLU CB C 13 29.680 0.010 . 1 . . . . 117 GLU CB . 16231 1 1220 . 1 1 112 112 GLU N N 15 122.369 0.054 . 1 . . . . 117 GLU N . 16231 1 1221 . 1 1 113 113 PRO HA H 1 4.382 0.002 . 1 . . . . 118 PRO HA . 16231 1 1222 . 1 1 113 113 PRO HD2 H 1 3.787 0.001 . 2 . . . . 118 PRO HD2 . 16231 1 1223 . 1 1 113 113 PRO HD3 H 1 3.660 0.001 . 2 . . . . 118 PRO HD3 . 16231 1 1224 . 1 1 113 113 PRO CA C 13 63.283 0.081 . 1 . . . . 118 PRO CA . 16231 1 1225 . 1 1 113 113 PRO CB C 13 32.106 0.038 . 1 . . . . 118 PRO CB . 16231 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 515 16231 1 1 516 16231 1 2 846 16231 1 2 848 16231 1 2 849 16231 1 stop_ save_