data_19052 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19052 _Entry.Title ; NMR Structure of the Complete Internal Fusion Loop mutant L529A/I544A from Ebolavirus GP2 at pH 5.5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-02-22 _Entry.Accession_date 2013-02-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 Sonia Gregory . M. . 19052 2 Lukas Tamm . K. . 19052 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' . 19052 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Double Mutant L529A/I544A' . 19052 Ebolavirus . 19052 'Fusion Loop' . 19052 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19052 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 209 19052 '15N chemical shifts' 49 19052 '1H chemical shifts' 344 19052 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 2 . . 2014-05-05 2013-02-22 update BMRB 'update entry citation' 19052 1 . . 2014-02-24 2013-02-22 original author 'original release' 19052 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19052 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24696482 _Citation.Full_citation . _Citation.Title 'Ebolavirus Entry Requires a Compact Hydrophobic Fist at the Tip of the Fusion Loop.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Virol.' _Citation.Journal_name_full 'Journal of virology' _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 2014 _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 Sonia Gregory . M. . 19052 1 2 Per Larsson . . . 19052 1 3 Elizabeth Nelson . A. . 19052 1 4 Peter Kasson . M. . 19052 1 5 Judith White . M. . 19052 1 6 Lukas Tamm . K. . 19052 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19052 _Assembly.ID 1 _Assembly.Name Ebolavirus_Fusion_Loop_L529A/I544A _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 Ebolavirus_Fusion_Loop_L529A/I544A 1 $Ebolavirus_Fusion_Loop_L529A-I544A A . yes native no no . . . 19052 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 Ebolavirus_Fusion_Loop_L529A/I544A 1 CYS 5 5 SG . 1 Ebolavirus_Fusion_Loop_L529A/I544A 1 CYS 50 50 SG . Ebolavirus_Fusion_Loop_L529A/I544 511 CYS SG . Ebolavirus_Fusion_Loop_L529A/I544A 556 CYS SG 19052 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ebolavirus_Fusion_Loop_L529A-I544A _Entity.Sf_category entity _Entity.Sf_framecode Ebolavirus_Fusion_Loop_L529A-I544A _Entity.Entry_ID 19052 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ebolavirus_Fusion_Loop_L529A/I544A _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 ; AQPKCNPNLHYWTTQDEGAA IGAAWIPYFGPAAEGIYAEG LMHNQDGLICGLRQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq A507-Q560 _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 54 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'L529A and I544A' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5863.580 _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 BMRB 19383 . entity . . . . . 100.00 54 98.15 98.15 1.42e-30 . . . . 19052 1 2 no PDB 2M5F . "Nmr Structure Of The Complete Internal Fusion Loop Mutant L529a/i544a From Ebolavirus Gp2 At Ph 5.5" . . . . . 100.00 54 100.00 100.00 2.79e-31 . . . . 19052 1 3 no PDB 2MB1 . "Nmr Structure Of The Complete Internal Fusion Loop Mutant I544a From Ebolavirus Gp2 At Ph 5.5" . . . . . 100.00 54 98.15 98.15 1.42e-30 . . . . 19052 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 1 507 ALA . 19052 1 2 508 GLN . 19052 1 3 509 PRO . 19052 1 4 510 LYS . 19052 1 5 511 CYS . 19052 1 6 512 ASN . 19052 1 7 513 PRO . 19052 1 8 514 ASN . 19052 1 9 515 LEU . 19052 1 10 516 HIS . 19052 1 11 517 TYR . 19052 1 12 518 TRP . 19052 1 13 519 THR . 19052 1 14 520 THR . 19052 1 15 521 GLN . 19052 1 16 522 ASP . 19052 1 17 523 GLU . 19052 1 18 524 GLY . 19052 1 19 525 ALA . 19052 1 20 526 ALA . 19052 1 21 527 ILE . 19052 1 22 528 GLY . 19052 1 23 529 ALA . 19052 1 24 530 ALA . 19052 1 25 531 TRP . 19052 1 26 532 ILE . 19052 1 27 533 PRO . 19052 1 28 534 TYR . 19052 1 29 535 PHE . 19052 1 30 536 GLY . 19052 1 31 537 PRO . 19052 1 32 538 ALA . 19052 1 33 539 ALA . 19052 1 34 540 GLU . 19052 1 35 541 GLY . 19052 1 36 542 ILE . 19052 1 37 543 TYR . 19052 1 38 544 ALA . 19052 1 39 545 GLU . 19052 1 40 546 GLY . 19052 1 41 547 LEU . 19052 1 42 548 MET . 19052 1 43 549 HIS . 19052 1 44 550 ASN . 19052 1 45 551 GLN . 19052 1 46 552 ASP . 19052 1 47 553 GLY . 19052 1 48 554 LEU . 19052 1 49 555 ILE . 19052 1 50 556 CYS . 19052 1 51 557 GLY . 19052 1 52 558 LEU . 19052 1 53 559 ARG . 19052 1 54 560 GLN . 19052 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 . ALA 1 1 19052 1 . GLN 2 2 19052 1 . PRO 3 3 19052 1 . LYS 4 4 19052 1 . CYS 5 5 19052 1 . ASN 6 6 19052 1 . PRO 7 7 19052 1 . ASN 8 8 19052 1 . LEU 9 9 19052 1 . HIS 10 10 19052 1 . TYR 11 11 19052 1 . TRP 12 12 19052 1 . THR 13 13 19052 1 . THR 14 14 19052 1 . GLN 15 15 19052 1 . ASP 16 16 19052 1 . GLU 17 17 19052 1 . GLY 18 18 19052 1 . ALA 19 19 19052 1 . ALA 20 20 19052 1 . ILE 21 21 19052 1 . GLY 22 22 19052 1 . ALA 23 23 19052 1 . ALA 24 24 19052 1 . TRP 25 25 19052 1 . ILE 26 26 19052 1 . PRO 27 27 19052 1 . TYR 28 28 19052 1 . PHE 29 29 19052 1 . GLY 30 30 19052 1 . PRO 31 31 19052 1 . ALA 32 32 19052 1 . ALA 33 33 19052 1 . GLU 34 34 19052 1 . GLY 35 35 19052 1 . ILE 36 36 19052 1 . TYR 37 37 19052 1 . ALA 38 38 19052 1 . GLU 39 39 19052 1 . GLY 40 40 19052 1 . LEU 41 41 19052 1 . MET 42 42 19052 1 . HIS 43 43 19052 1 . ASN 44 44 19052 1 . GLN 45 45 19052 1 . ASP 46 46 19052 1 . GLY 47 47 19052 1 . LEU 48 48 19052 1 . ILE 49 49 19052 1 . CYS 50 50 19052 1 . GLY 51 51 19052 1 . LEU 52 52 19052 1 . ARG 53 53 19052 1 . GLN 54 54 19052 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 19052 _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 $Ebolavirus_Fusion_Loop_L529A-I544A . 562 plasmid . 'Escherichia coli' Enterobacteria . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 19052 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 19052 _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 $Ebolavirus_Fusion_Loop_L529A-I544A . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET41a . . . . . . 19052 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19052 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details '30 mM Phosphate buffer; 50 mM NaCl; pH 5.5' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 'Ebolavirus Fusion Loop L529A/I544A' [U-15N] . . 1 $Ebolavirus_Fusion_Loop_L529A-I544A . . 600 . . uM . . . . 19052 1 2 'Phosphate buffer' 'natural abundance' . . . . . . 30 . . mM . . . . 19052 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 19052 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19052 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19052 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19052 _Sample.ID 2 _Sample.Type micelle _Sample.Sub_type . _Sample.Details '30 mM Phosphate buffer; 50 mM NaCl; pH 5.5' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 'Ebolavirus Fusion Loop L529A/I544A' '[U-13C; U-15N]' . . 1 $Ebolavirus_Fusion_Loop_L529A-I544A . . 600 . . uM . . . . 19052 2 2 'Phosphate buffer' 'natural abundance' . . . . . . 30 . . mM . . . . 19052 2 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 19052 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19052 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19052 2 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 19052 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 . pH 19052 1 pressure 1 . atm 19052 1 temperature 303 . K 19052 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19052 _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.' . . 19052 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19052 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 19052 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 19052 _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 . 600 . . . 19052 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 19052 _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 . . . . . . . . . . . . . . . . 19052 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19052 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19052 1 4 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19052 1 5 '3D H(CCO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19052 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19052 1 7 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19052 1 8 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19052 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19052 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19052 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 19052 _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 na indirect 0.251449530 . . . . . . . . . 19052 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19052 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19052 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 19052 _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' . . . 19052 1 2 '2D 1H-13C HSQC aliphatic' . . . 19052 1 3 '2D 1H-13C HSQC aromatic' . . . 19052 1 4 '3D HNCO' . . . 19052 1 5 '3D H(CCO)NH' . . . 19052 1 7 '3D C(CO)NH' . . . 19052 1 8 '3D CBCA(CO)NH' . . . 19052 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 ALA H H 1 7.936 0.000 . 1 . . . A 507 ALA H . 19052 1 2 . 1 1 1 1 ALA HA H 1 4.003 0.007 . 1 . . . A 507 ALA HA . 19052 1 3 . 1 1 1 1 ALA HB1 H 1 1.397 0.007 . 1 . . . A 507 ALA QB . 19052 1 4 . 1 1 1 1 ALA HB2 H 1 1.397 0.007 . 1 . . . A 507 ALA QB . 19052 1 5 . 1 1 1 1 ALA HB3 H 1 1.397 0.007 . 1 . . . A 507 ALA QB . 19052 1 6 . 1 1 1 1 ALA C C 13 176.655 0.000 . 1 . . . A 507 ALA C . 19052 1 7 . 1 1 1 1 ALA CA C 13 51.870 0.236 . 1 . . . A 507 ALA CA . 19052 1 8 . 1 1 1 1 ALA CB C 13 19.392 0.165 . 1 . . . A 507 ALA CB . 19052 1 9 . 1 1 2 2 GLN H H 1 8.558 0.011 . 1 . . . A 508 GLN H . 19052 1 10 . 1 1 2 2 GLN HA H 1 4.590 0.010 . 1 . . . A 508 GLN HA . 19052 1 11 . 1 1 2 2 GLN HB2 H 1 1.836 0.000 . 2 . . . A 508 GLN QB . 19052 1 12 . 1 1 2 2 GLN HB3 H 1 1.836 0.000 . 2 . . . A 508 GLN QB . 19052 1 13 . 1 1 2 2 GLN CA C 13 53.781 0.128 . 1 . . . A 508 GLN CA . 19052 1 14 . 1 1 2 2 GLN CB C 13 29.074 0.246 . 1 . . . A 508 GLN CB . 19052 1 15 . 1 1 2 2 GLN N N 15 120.688 0.011 . 1 . . . A 508 GLN N . 19052 1 16 . 1 1 3 3 PRO HA H 1 4.322 0.008 . 1 . . . A 509 PRO HA . 19052 1 17 . 1 1 3 3 PRO HB2 H 1 2.176 0.006 . 2 . . . A 509 PRO QB . 19052 1 18 . 1 1 3 3 PRO HB3 H 1 2.176 0.006 . 2 . . . A 509 PRO QB . 19052 1 19 . 1 1 3 3 PRO HG2 H 1 1.873 0.029 . 2 . . . A 509 PRO QG . 19052 1 20 . 1 1 3 3 PRO HG3 H 1 1.873 0.029 . 2 . . . A 509 PRO QG . 19052 1 21 . 1 1 3 3 PRO HD2 H 1 3.571 0.014 . 2 . . . A 509 PRO QD . 19052 1 22 . 1 1 3 3 PRO HD3 H 1 3.571 0.014 . 2 . . . A 509 PRO QD . 19052 1 23 . 1 1 3 3 PRO C C 13 173.716 0.000 . 1 . . . A 509 PRO C . 19052 1 24 . 1 1 3 3 PRO CA C 13 63.284 0.271 . 1 . . . A 509 PRO CA . 19052 1 25 . 1 1 3 3 PRO CB C 13 32.273 0.295 . 1 . . . A 509 PRO CB . 19052 1 26 . 1 1 3 3 PRO CG C 13 27.728 0.253 . 1 . . . A 509 PRO CG . 19052 1 27 . 1 1 3 3 PRO CD C 13 50.880 0.118 . 1 . . . A 509 PRO CD . 19052 1 28 . 1 1 4 4 LYS H H 1 8.322 0.003 . 1 . . . A 510 LYS H . 19052 1 29 . 1 1 4 4 LYS HA H 1 4.205 0.003 . 1 . . . A 510 LYS HA . 19052 1 30 . 1 1 4 4 LYS HB2 H 1 1.702 0.014 . 2 . . . A 510 LYS HB2 . 19052 1 31 . 1 1 4 4 LYS HB3 H 1 1.633 0.012 . 2 . . . A 510 LYS HB3 . 19052 1 32 . 1 1 4 4 LYS HG2 H 1 1.353 0.006 . 2 . . . A 510 LYS QG . 19052 1 33 . 1 1 4 4 LYS HG3 H 1 1.353 0.006 . 2 . . . A 510 LYS QG . 19052 1 34 . 1 1 4 4 LYS HD2 H 1 1.575 0.005 . 2 . . . A 510 LYS QD . 19052 1 35 . 1 1 4 4 LYS HD3 H 1 1.575 0.005 . 2 . . . A 510 LYS QD . 19052 1 36 . 1 1 4 4 LYS C C 13 173.988 0.000 . 1 . . . A 510 LYS C . 19052 1 37 . 1 1 4 4 LYS CA C 13 56.301 0.235 . 1 . . . A 510 LYS CA . 19052 1 38 . 1 1 4 4 LYS CB C 13 33.419 0.228 . 1 . . . A 510 LYS CB . 19052 1 39 . 1 1 4 4 LYS CG C 13 24.978 0.157 . 1 . . . A 510 LYS CG . 19052 1 40 . 1 1 4 4 LYS CD C 13 29.239 0.186 . 1 . . . A 510 LYS CD . 19052 1 41 . 1 1 4 4 LYS CE C 13 41.724 0.000 . 1 . . . A 510 LYS CE . 19052 1 42 . 1 1 4 4 LYS N N 15 121.212 0.033 . 1 . . . A 510 LYS N . 19052 1 43 . 1 1 5 5 CYS H H 1 8.269 0.003 . 1 . . . A 511 CYS H . 19052 1 44 . 1 1 5 5 CYS HA H 1 4.558 0.010 . 1 . . . A 511 CYS HA . 19052 1 45 . 1 1 5 5 CYS HB2 H 1 3.080 0.007 . 2 . . . A 511 CYS HB2 . 19052 1 46 . 1 1 5 5 CYS HB3 H 1 2.957 0.039 . 2 . . . A 511 CYS HB3 . 19052 1 47 . 1 1 5 5 CYS C C 13 176.901 0.000 . 1 . . . A 511 CYS C . 19052 1 48 . 1 1 5 5 CYS CA C 13 55.516 0.149 . 1 . . . A 511 CYS CA . 19052 1 49 . 1 1 5 5 CYS CB C 13 41.836 0.063 . 1 . . . A 511 CYS CB . 19052 1 50 . 1 1 5 5 CYS N N 15 119.342 0.097 . 1 . . . A 511 CYS N . 19052 1 51 . 1 1 6 6 ASN H H 1 8.605 0.009 . 1 . . . A 512 ASN H . 19052 1 52 . 1 1 6 6 ASN HA H 1 4.890 0.012 . 1 . . . A 512 ASN HA . 19052 1 53 . 1 1 6 6 ASN HB2 H 1 2.751 0.010 . 2 . . . A 512 ASN HB2 . 19052 1 54 . 1 1 6 6 ASN HB3 H 1 2.608 0.018 . 2 . . . A 512 ASN HB3 . 19052 1 55 . 1 1 6 6 ASN HD21 H 1 7.535 0.000 . 2 . . . A 512 ASN HD21 . 19052 1 56 . 1 1 6 6 ASN HD22 H 1 6.852 0.000 . 2 . . . A 512 ASN HD22 . 19052 1 57 . 1 1 6 6 ASN CA C 13 51.259 0.240 . 1 . . . A 512 ASN CA . 19052 1 58 . 1 1 6 6 ASN CB C 13 39.388 0.180 . 1 . . . A 512 ASN CB . 19052 1 59 . 1 1 6 6 ASN N N 15 122.311 0.048 . 1 . . . A 512 ASN N . 19052 1 60 . 1 1 7 7 PRO HA H 1 4.295 0.012 . 1 . . . A 513 PRO HA . 19052 1 61 . 1 1 7 7 PRO HB2 H 1 2.087 0.015 . 2 . . . A 513 PRO QB . 19052 1 62 . 1 1 7 7 PRO HB3 H 1 2.087 0.015 . 2 . . . A 513 PRO QB . 19052 1 63 . 1 1 7 7 PRO HG2 H 1 1.852 0.010 . 2 . . . A 513 PRO QG . 19052 1 64 . 1 1 7 7 PRO HG3 H 1 1.852 0.010 . 2 . . . A 513 PRO QG . 19052 1 65 . 1 1 7 7 PRO HD2 H 1 3.685 0.010 . 2 . . . A 513 PRO QD . 19052 1 66 . 1 1 7 7 PRO HD3 H 1 3.685 0.010 . 2 . . . A 513 PRO QD . 19052 1 67 . 1 1 7 7 PRO C C 13 173.951 0.000 . 1 . . . A 513 PRO C . 19052 1 68 . 1 1 7 7 PRO CA C 13 63.657 0.329 . 1 . . . A 513 PRO CA . 19052 1 69 . 1 1 7 7 PRO CB C 13 32.188 0.177 . 1 . . . A 513 PRO CB . 19052 1 70 . 1 1 7 7 PRO CG C 13 27.314 0.261 . 1 . . . A 513 PRO CG . 19052 1 71 . 1 1 7 7 PRO CD C 13 51.022 0.156 . 1 . . . A 513 PRO CD . 19052 1 72 . 1 1 8 8 ASN H H 1 8.288 0.006 . 1 . . . A 514 ASN H . 19052 1 73 . 1 1 8 8 ASN HA H 1 4.539 0.014 . 1 . . . A 514 ASN HA . 19052 1 74 . 1 1 8 8 ASN HB2 H 1 2.747 0.013 . 2 . . . A 514 ASN HB2 . 19052 1 75 . 1 1 8 8 ASN HB3 H 1 2.595 0.025 . 2 . . . A 514 ASN HB3 . 19052 1 76 . 1 1 8 8 ASN HD21 H 1 7.537 0.009 . 2 . . . A 514 ASN HD21 . 19052 1 77 . 1 1 8 8 ASN HD22 H 1 6.843 0.012 . 2 . . . A 514 ASN HD22 . 19052 1 78 . 1 1 8 8 ASN C C 13 175.348 0.000 . 1 . . . A 514 ASN C . 19052 1 79 . 1 1 8 8 ASN CA C 13 53.557 0.263 . 1 . . . A 514 ASN CA . 19052 1 80 . 1 1 8 8 ASN CB C 13 39.195 0.318 . 1 . . . A 514 ASN CB . 19052 1 81 . 1 1 8 8 ASN N N 15 117.512 0.041 . 1 . . . A 514 ASN N . 19052 1 82 . 1 1 9 9 LEU H H 1 7.773 0.013 . 1 . . . A 515 LEU H . 19052 1 83 . 1 1 9 9 LEU HA H 1 4.157 0.005 . 1 . . . A 515 LEU HA . 19052 1 84 . 1 1 9 9 LEU HB2 H 1 1.436 0.025 . 2 . . . A 515 LEU QB . 19052 1 85 . 1 1 9 9 LEU HB3 H 1 1.436 0.025 . 2 . . . A 515 LEU QB . 19052 1 86 . 1 1 9 9 LEU HG H 1 1.426 0.012 . 1 . . . A 515 LEU HG . 19052 1 87 . 1 1 9 9 LEU HD11 H 1 0.767 0.016 . 2 . . . A 515 LEU QQD . 19052 1 88 . 1 1 9 9 LEU HD12 H 1 0.767 0.016 . 2 . . . A 515 LEU QQD . 19052 1 89 . 1 1 9 9 LEU HD13 H 1 0.767 0.016 . 2 . . . A 515 LEU QQD . 19052 1 90 . 1 1 9 9 LEU HD21 H 1 0.767 0.016 . 2 . . . A 515 LEU QQD . 19052 1 91 . 1 1 9 9 LEU HD22 H 1 0.767 0.016 . 2 . . . A 515 LEU QQD . 19052 1 92 . 1 1 9 9 LEU HD23 H 1 0.767 0.016 . 2 . . . A 515 LEU QQD . 19052 1 93 . 1 1 9 9 LEU C C 13 173.686 0.000 . 1 . . . A 515 LEU C . 19052 1 94 . 1 1 9 9 LEU CA C 13 55.344 0.289 . 1 . . . A 515 LEU CA . 19052 1 95 . 1 1 9 9 LEU CB C 13 42.525 0.341 . 1 . . . A 515 LEU CB . 19052 1 96 . 1 1 9 9 LEU CG C 13 27.296 0.405 . 1 . . . A 515 LEU CG . 19052 1 97 . 1 1 9 9 LEU CD1 C 13 25.481 0.119 . 2 . . . A 515 LEU CD1 . 19052 1 98 . 1 1 9 9 LEU CD2 C 13 25.329 0.230 . 2 . . . A 515 LEU CD2 . 19052 1 99 . 1 1 9 9 LEU N N 15 121.066 0.054 . 1 . . . A 515 LEU N . 19052 1 100 . 1 1 10 10 HIS H H 1 8.109 0.002 . 1 . . . A 516 HIS H . 19052 1 101 . 1 1 10 10 HIS HA H 1 4.438 0.027 . 1 . . . A 516 HIS HA . 19052 1 102 . 1 1 10 10 HIS HB2 H 1 2.900 0.014 . 2 . . . A 516 HIS QB . 19052 1 103 . 1 1 10 10 HIS HB3 H 1 2.900 0.014 . 2 . . . A 516 HIS QB . 19052 1 104 . 1 1 10 10 HIS HD2 H 1 6.976 0.009 . 1 . . . A 516 HIS HD2 . 19052 1 105 . 1 1 10 10 HIS HE1 H 1 8.399 0.037 . 1 . . . A 516 HIS HE1 . 19052 1 106 . 1 1 10 10 HIS C C 13 175.736 0.000 . 1 . . . A 516 HIS C . 19052 1 107 . 1 1 10 10 HIS CA C 13 55.806 0.245 . 1 . . . A 516 HIS CA . 19052 1 108 . 1 1 10 10 HIS CB C 13 28.903 0.189 . 1 . . . A 516 HIS CB . 19052 1 109 . 1 1 10 10 HIS CD2 C 13 120.579 0.002 . 1 . . . A 516 HIS CD2 . 19052 1 110 . 1 1 10 10 HIS CE1 C 13 136.823 0.062 . 1 . . . A 516 HIS CE1 . 19052 1 111 . 1 1 10 10 HIS N N 15 117.512 0.022 . 1 . . . A 516 HIS N . 19052 1 112 . 1 1 11 11 TYR H H 1 8.070 0.008 . 1 . . . A 517 TYR H . 19052 1 113 . 1 1 11 11 TYR HA H 1 4.206 0.006 . 1 . . . A 517 TYR HA . 19052 1 114 . 1 1 11 11 TYR HB3 H 1 2.686 0.009 . 2 . . . A 517 TYR HB3 . 19052 1 115 . 1 1 11 11 TYR HD1 H 1 6.662 0.008 . 3 . . . A 517 TYR QD . 19052 1 116 . 1 1 11 11 TYR HD2 H 1 6.662 0.008 . 3 . . . A 517 TYR QD . 19052 1 117 . 1 1 11 11 TYR HE1 H 1 6.666 0.015 . 3 . . . A 517 TYR QE . 19052 1 118 . 1 1 11 11 TYR HE2 H 1 6.666 0.015 . 3 . . . A 517 TYR QE . 19052 1 119 . 1 1 11 11 TYR C C 13 174.847 0.000 . 1 . . . A 517 TYR C . 19052 1 120 . 1 1 11 11 TYR CA C 13 59.252 0.181 . 1 . . . A 517 TYR CA . 19052 1 121 . 1 1 11 11 TYR CB C 13 39.066 0.238 . 1 . . . A 517 TYR CB . 19052 1 122 . 1 1 11 11 TYR CD1 C 13 133.416 0.161 . 3 . . . A 517 TYR CD1 . 19052 1 123 . 1 1 11 11 TYR CE1 C 13 118.728 0.046 . 3 . . . A 517 TYR CE1 . 19052 1 124 . 1 1 11 11 TYR N N 15 120.068 0.043 . 1 . . . A 517 TYR N . 19052 1 125 . 1 1 12 12 TRP H H 1 7.641 0.007 . 1 . . . A 518 TRP H . 19052 1 126 . 1 1 12 12 TRP HA H 1 4.549 0.027 . 1 . . . A 518 TRP HA . 19052 1 127 . 1 1 12 12 TRP HB2 H 1 3.157 0.027 . 2 . . . A 518 TRP QB . 19052 1 128 . 1 1 12 12 TRP HB3 H 1 3.157 0.027 . 2 . . . A 518 TRP QB . 19052 1 129 . 1 1 12 12 TRP HD1 H 1 7.146 0.018 . 1 . . . A 518 TRP HD1 . 19052 1 130 . 1 1 12 12 TRP HE1 H 1 10.342 0.006 . 1 . . . A 518 TRP HE1 . 19052 1 131 . 1 1 12 12 TRP HE3 H 1 7.391 0.033 . 1 . . . A 518 TRP HE3 . 19052 1 132 . 1 1 12 12 TRP HZ2 H 1 7.276 0.007 . 1 . . . A 518 TRP HZ2 . 19052 1 133 . 1 1 12 12 TRP C C 13 174.443 0.000 . 1 . . . A 518 TRP C . 19052 1 134 . 1 1 12 12 TRP CA C 13 57.822 0.241 . 1 . . . A 518 TRP CA . 19052 1 135 . 1 1 12 12 TRP CB C 13 29.912 0.229 . 1 . . . A 518 TRP CB . 19052 1 136 . 1 1 12 12 TRP CD1 C 13 127.440 0.137 . 1 . . . A 518 TRP CD1 . 19052 1 137 . 1 1 12 12 TRP CE3 C 13 121.484 0.080 . 1 . . . A 518 TRP CE3 . 19052 1 138 . 1 1 12 12 TRP CZ2 C 13 114.952 0.055 . 1 . . . A 518 TRP CZ2 . 19052 1 139 . 1 1 12 12 TRP N N 15 118.503 0.028 . 1 . . . A 518 TRP N . 19052 1 140 . 1 1 13 13 THR H H 1 7.887 0.011 . 1 . . . A 519 THR H . 19052 1 141 . 1 1 13 13 THR HA H 1 4.340 0.011 . 1 . . . A 519 THR HA . 19052 1 142 . 1 1 13 13 THR HB H 1 4.160 0.013 . 1 . . . A 519 THR HB . 19052 1 143 . 1 1 13 13 THR HG21 H 1 1.044 0.006 . 1 . . . A 519 THR QG2 . 19052 1 144 . 1 1 13 13 THR HG22 H 1 1.044 0.006 . 1 . . . A 519 THR QG2 . 19052 1 145 . 1 1 13 13 THR HG23 H 1 1.044 0.006 . 1 . . . A 519 THR QG2 . 19052 1 146 . 1 1 13 13 THR C C 13 175.579 0.000 . 1 . . . A 519 THR C . 19052 1 147 . 1 1 13 13 THR CA C 13 61.791 0.227 . 1 . . . A 519 THR CA . 19052 1 148 . 1 1 13 13 THR CB C 13 70.049 0.245 . 1 . . . A 519 THR CB . 19052 1 149 . 1 1 13 13 THR CG2 C 13 21.869 0.156 . 1 . . . A 519 THR CG2 . 19052 1 150 . 1 1 13 13 THR N N 15 112.242 0.022 . 1 . . . A 519 THR N . 19052 1 151 . 1 1 14 14 THR H H 1 7.936 0.006 . 1 . . . A 520 THR H . 19052 1 152 . 1 1 14 14 THR HA H 1 4.245 0.016 . 1 . . . A 520 THR HA . 19052 1 153 . 1 1 14 14 THR HB H 1 4.157 0.014 . 1 . . . A 520 THR HB . 19052 1 154 . 1 1 14 14 THR HG21 H 1 1.068 0.009 . 1 . . . A 520 THR QG2 . 19052 1 155 . 1 1 14 14 THR HG22 H 1 1.068 0.009 . 1 . . . A 520 THR QG2 . 19052 1 156 . 1 1 14 14 THR HG23 H 1 1.068 0.009 . 1 . . . A 520 THR QG2 . 19052 1 157 . 1 1 14 14 THR C C 13 175.402 0.000 . 1 . . . A 520 THR C . 19052 1 158 . 1 1 14 14 THR CA C 13 62.140 0.246 . 1 . . . A 520 THR CA . 19052 1 159 . 1 1 14 14 THR CB C 13 69.994 0.296 . 1 . . . A 520 THR CB . 19052 1 160 . 1 1 14 14 THR CG2 C 13 22.022 0.163 . 1 . . . A 520 THR CG2 . 19052 1 161 . 1 1 14 14 THR N N 15 114.383 0.027 . 1 . . . A 520 THR N . 19052 1 162 . 1 1 15 15 GLN H H 1 8.238 0.014 . 1 . . . A 521 GLN H . 19052 1 163 . 1 1 15 15 GLN HA H 1 4.167 0.011 . 1 . . . A 521 GLN HA . 19052 1 164 . 1 1 15 15 GLN HB2 H 1 1.894 0.025 . 2 . . . A 521 GLN QB . 19052 1 165 . 1 1 15 15 GLN HB3 H 1 1.894 0.025 . 2 . . . A 521 GLN QB . 19052 1 166 . 1 1 15 15 GLN HG2 H 1 2.202 0.010 . 2 . . . A 521 GLN QG . 19052 1 167 . 1 1 15 15 GLN HG3 H 1 2.202 0.010 . 2 . . . A 521 GLN QG . 19052 1 168 . 1 1 15 15 GLN HE21 H 1 7.363 0.000 . 2 . . . A 521 GLN HE21 . 19052 1 169 . 1 1 15 15 GLN C C 13 174.280 0.000 . 1 . . . A 521 GLN C . 19052 1 170 . 1 1 15 15 GLN CA C 13 56.569 0.243 . 1 . . . A 521 GLN CA . 19052 1 171 . 1 1 15 15 GLN CB C 13 29.357 0.194 . 1 . . . A 521 GLN CB . 19052 1 172 . 1 1 15 15 GLN CG C 13 34.057 0.162 . 1 . . . A 521 GLN CG . 19052 1 173 . 1 1 15 15 GLN N N 15 121.482 0.019 . 1 . . . A 521 GLN N . 19052 1 174 . 1 1 16 16 ASP H H 1 8.151 0.002 . 1 . . . A 522 ASP H . 19052 1 175 . 1 1 16 16 ASP HA H 1 4.436 0.009 . 1 . . . A 522 ASP HA . 19052 1 176 . 1 1 16 16 ASP HB2 H 1 2.567 0.018 . 2 . . . A 522 ASP QB . 19052 1 177 . 1 1 16 16 ASP HB3 H 1 2.567 0.018 . 2 . . . A 522 ASP QB . 19052 1 178 . 1 1 16 16 ASP C C 13 173.622 0.000 . 1 . . . A 522 ASP C . 19052 1 179 . 1 1 16 16 ASP CA C 13 55.067 0.321 . 1 . . . A 522 ASP CA . 19052 1 180 . 1 1 16 16 ASP CB C 13 41.079 0.325 . 1 . . . A 522 ASP CB . 19052 1 181 . 1 1 16 16 ASP N N 15 120.331 0.040 . 1 . . . A 522 ASP N . 19052 1 182 . 1 1 17 17 GLU H H 1 8.261 0.004 . 1 . . . A 523 GLU H . 19052 1 183 . 1 1 17 17 GLU HA H 1 4.086 0.006 . 1 . . . A 523 GLU HA . 19052 1 184 . 1 1 17 17 GLU HB2 H 1 1.950 0.018 . 2 . . . A 523 GLU QB . 19052 1 185 . 1 1 17 17 GLU HB3 H 1 1.950 0.018 . 2 . . . A 523 GLU QB . 19052 1 186 . 1 1 17 17 GLU HG2 H 1 2.198 0.011 . 2 . . . A 523 GLU QG . 19052 1 187 . 1 1 17 17 GLU HG3 H 1 2.198 0.011 . 2 . . . A 523 GLU QG . 19052 1 188 . 1 1 17 17 GLU C C 13 173.037 0.000 . 1 . . . A 523 GLU C . 19052 1 189 . 1 1 17 17 GLU CA C 13 57.580 0.217 . 1 . . . A 523 GLU CA . 19052 1 190 . 1 1 17 17 GLU CB C 13 29.542 0.235 . 1 . . . A 523 GLU CB . 19052 1 191 . 1 1 17 17 GLU CG C 13 35.689 0.177 . 1 . . . A 523 GLU CG . 19052 1 192 . 1 1 17 17 GLU N N 15 120.580 0.052 . 1 . . . A 523 GLU N . 19052 1 193 . 1 1 18 18 GLY H H 1 8.287 0.004 . 1 . . . A 524 GLY H . 19052 1 194 . 1 1 18 18 GLY HA2 H 1 3.759 0.009 . 2 . . . A 524 GLY QA . 19052 1 195 . 1 1 18 18 GLY HA3 H 1 3.759 0.009 . 2 . . . A 524 GLY QA . 19052 1 196 . 1 1 18 18 GLY C C 13 175.981 0.000 . 1 . . . A 524 GLY C . 19052 1 197 . 1 1 18 18 GLY CA C 13 45.936 0.305 . 1 . . . A 524 GLY CA . 19052 1 198 . 1 1 18 18 GLY N N 15 108.383 0.029 . 1 . . . A 524 GLY N . 19052 1 199 . 1 1 19 19 ALA H H 1 7.846 0.002 . 1 . . . A 525 ALA H . 19052 1 200 . 1 1 19 19 ALA HA H 1 4.150 0.008 . 1 . . . A 525 ALA HA . 19052 1 201 . 1 1 19 19 ALA HB1 H 1 1.293 0.012 . 1 . . . A 525 ALA QB . 19052 1 202 . 1 1 19 19 ALA HB2 H 1 1.293 0.012 . 1 . . . A 525 ALA QB . 19052 1 203 . 1 1 19 19 ALA HB3 H 1 1.293 0.012 . 1 . . . A 525 ALA QB . 19052 1 204 . 1 1 19 19 ALA C C 13 172.507 0.000 . 1 . . . A 525 ALA C . 19052 1 205 . 1 1 19 19 ALA CA C 13 53.068 0.330 . 1 . . . A 525 ALA CA . 19052 1 206 . 1 1 19 19 ALA CB C 13 19.406 0.238 . 1 . . . A 525 ALA CB . 19052 1 207 . 1 1 19 19 ALA N N 15 122.951 0.019 . 1 . . . A 525 ALA N . 19052 1 208 . 1 1 20 20 ALA H H 1 8.014 0.006 . 1 . . . A 526 ALA H . 19052 1 209 . 1 1 20 20 ALA HA H 1 4.181 0.016 . 1 . . . A 526 ALA HA . 19052 1 210 . 1 1 20 20 ALA HB1 H 1 1.283 0.017 . 1 . . . A 526 ALA QB . 19052 1 211 . 1 1 20 20 ALA HB2 H 1 1.283 0.017 . 1 . . . A 526 ALA QB . 19052 1 212 . 1 1 20 20 ALA HB3 H 1 1.283 0.017 . 1 . . . A 526 ALA QB . 19052 1 213 . 1 1 20 20 ALA C C 13 172.070 0.000 . 1 . . . A 526 ALA C . 19052 1 214 . 1 1 20 20 ALA CA C 13 53.158 0.366 . 1 . . . A 526 ALA CA . 19052 1 215 . 1 1 20 20 ALA CB C 13 19.271 0.228 . 1 . . . A 526 ALA CB . 19052 1 216 . 1 1 20 20 ALA N N 15 122.022 0.009 . 1 . . . A 526 ALA N . 19052 1 217 . 1 1 21 21 ILE H H 1 7.907 0.012 . 1 . . . A 527 ILE H . 19052 1 218 . 1 1 21 21 ILE HA H 1 3.887 0.009 . 1 . . . A 527 ILE HA . 19052 1 219 . 1 1 21 21 ILE HB H 1 1.742 0.017 . 1 . . . A 527 ILE HB . 19052 1 220 . 1 1 21 21 ILE HG12 H 1 1.434 0.016 . 2 . . . A 527 ILE HG12 . 19052 1 221 . 1 1 21 21 ILE HG13 H 1 1.042 0.013 . 2 . . . A 527 ILE HG13 . 19052 1 222 . 1 1 21 21 ILE HG21 H 1 0.760 0.009 . 1 . . . A 527 ILE HG2 . 19052 1 223 . 1 1 21 21 ILE HG22 H 1 0.760 0.009 . 1 . . . A 527 ILE HG2 . 19052 1 224 . 1 1 21 21 ILE HG23 H 1 0.760 0.009 . 1 . . . A 527 ILE HG2 . 19052 1 225 . 1 1 21 21 ILE HD11 H 1 0.688 0.032 . 1 . . . A 527 ILE HD1 . 19052 1 226 . 1 1 21 21 ILE HD12 H 1 0.688 0.032 . 1 . . . A 527 ILE HD1 . 19052 1 227 . 1 1 21 21 ILE HD13 H 1 0.688 0.032 . 1 . . . A 527 ILE HD1 . 19052 1 228 . 1 1 21 21 ILE C C 13 173.664 0.000 . 1 . . . A 527 ILE C . 19052 1 229 . 1 1 21 21 ILE CA C 13 62.221 0.223 . 1 . . . A 527 ILE CA . 19052 1 230 . 1 1 21 21 ILE CB C 13 38.735 0.238 . 1 . . . A 527 ILE CB . 19052 1 231 . 1 1 21 21 ILE CG1 C 13 28.216 0.147 . 1 . . . A 527 ILE CG1 . 19052 1 232 . 1 1 21 21 ILE CG2 C 13 17.938 0.216 . 1 . . . A 527 ILE CG2 . 19052 1 233 . 1 1 21 21 ILE CD1 C 13 13.152 0.255 . 1 . . . A 527 ILE CD1 . 19052 1 234 . 1 1 21 21 ILE N N 15 118.520 0.012 . 1 . . . A 527 ILE N . 19052 1 235 . 1 1 22 22 GLY H H 1 8.251 0.003 . 1 . . . A 528 GLY H . 19052 1 236 . 1 1 22 22 GLY HA2 H 1 3.755 0.009 . 2 . . . A 528 GLY QA . 19052 1 237 . 1 1 22 22 GLY HA3 H 1 3.755 0.009 . 2 . . . A 528 GLY QA . 19052 1 238 . 1 1 22 22 GLY C C 13 175.853 0.000 . 1 . . . A 528 GLY C . 19052 1 239 . 1 1 22 22 GLY CA C 13 46.143 0.333 . 1 . . . A 528 GLY CA . 19052 1 240 . 1 1 22 22 GLY N N 15 109.901 0.034 . 1 . . . A 528 GLY N . 19052 1 241 . 1 1 23 23 ALA H H 1 7.968 0.009 . 1 . . . A 529 ALA H . 19052 1 242 . 1 1 23 23 ALA HA H 1 3.997 0.005 . 1 . . . A 529 ALA HA . 19052 1 243 . 1 1 23 23 ALA HB1 H 1 1.274 0.018 . 1 . . . A 529 ALA QB . 19052 1 244 . 1 1 23 23 ALA HB2 H 1 1.274 0.018 . 1 . . . A 529 ALA QB . 19052 1 245 . 1 1 23 23 ALA HB3 H 1 1.274 0.018 . 1 . . . A 529 ALA QB . 19052 1 246 . 1 1 23 23 ALA C C 13 171.603 0.000 . 1 . . . A 529 ALA C . 19052 1 247 . 1 1 23 23 ALA CA C 13 54.036 0.330 . 1 . . . A 529 ALA CA . 19052 1 248 . 1 1 23 23 ALA CB C 13 19.173 0.274 . 1 . . . A 529 ALA CB . 19052 1 249 . 1 1 23 23 ALA N N 15 122.244 0.015 . 1 . . . A 529 ALA N . 19052 1 250 . 1 1 24 24 ALA H H 1 8.161 0.012 . 1 . . . A 530 ALA H . 19052 1 251 . 1 1 24 24 ALA HA H 1 4.055 0.011 . 1 . . . A 530 ALA HA . 19052 1 252 . 1 1 24 24 ALA HB1 H 1 1.224 0.018 . 1 . . . A 530 ALA QB . 19052 1 253 . 1 1 24 24 ALA HB2 H 1 1.224 0.018 . 1 . . . A 530 ALA QB . 19052 1 254 . 1 1 24 24 ALA HB3 H 1 1.224 0.018 . 1 . . . A 530 ALA QB . 19052 1 255 . 1 1 24 24 ALA C C 13 172.413 0.000 . 1 . . . A 530 ALA C . 19052 1 256 . 1 1 24 24 ALA CA C 13 53.591 0.226 . 1 . . . A 530 ALA CA . 19052 1 257 . 1 1 24 24 ALA CB C 13 19.102 0.276 . 1 . . . A 530 ALA CB . 19052 1 258 . 1 1 24 24 ALA N N 15 119.150 0.034 . 1 . . . A 530 ALA N . 19052 1 259 . 1 1 25 25 TRP H H 1 7.758 0.004 . 1 . . . A 531 TRP H . 19052 1 260 . 1 1 25 25 TRP HA H 1 4.525 0.017 . 1 . . . A 531 TRP HA . 19052 1 261 . 1 1 25 25 TRP HB2 H 1 3.246 0.037 . 2 . . . A 531 TRP QB . 19052 1 262 . 1 1 25 25 TRP HB3 H 1 3.246 0.037 . 2 . . . A 531 TRP QB . 19052 1 263 . 1 1 25 25 TRP HD1 H 1 7.192 0.015 . 1 . . . A 531 TRP HD1 . 19052 1 264 . 1 1 25 25 TRP HE1 H 1 10.389 0.007 . 1 . . . A 531 TRP HE1 . 19052 1 265 . 1 1 25 25 TRP HE3 H 1 7.434 0.036 . 1 . . . A 531 TRP HE3 . 19052 1 266 . 1 1 25 25 TRP HZ2 H 1 7.333 0.004 . 1 . . . A 531 TRP HZ2 . 19052 1 267 . 1 1 25 25 TRP C C 13 173.708 0.000 . 1 . . . A 531 TRP C . 19052 1 268 . 1 1 25 25 TRP CA C 13 57.449 0.217 . 1 . . . A 531 TRP CA . 19052 1 269 . 1 1 25 25 TRP CB C 13 30.079 0.138 . 1 . . . A 531 TRP CB . 19052 1 270 . 1 1 25 25 TRP CD1 C 13 127.124 0.055 . 1 . . . A 531 TRP CD1 . 19052 1 271 . 1 1 25 25 TRP CE3 C 13 121.312 0.029 . 1 . . . A 531 TRP CE3 . 19052 1 272 . 1 1 25 25 TRP CZ2 C 13 115.073 0.016 . 1 . . . A 531 TRP CZ2 . 19052 1 273 . 1 1 25 25 TRP N N 15 115.703 0.018 . 1 . . . A 531 TRP N . 19052 1 274 . 1 1 26 26 ILE H H 1 7.515 0.012 . 1 . . . A 532 ILE H . 19052 1 275 . 1 1 26 26 ILE HA H 1 3.814 0.015 . 1 . . . A 532 ILE HA . 19052 1 276 . 1 1 26 26 ILE HB H 1 1.811 0.005 . 1 . . . A 532 ILE HB . 19052 1 277 . 1 1 26 26 ILE HG12 H 1 1.518 0.003 . 2 . . . A 532 ILE HG12 . 19052 1 278 . 1 1 26 26 ILE HG13 H 1 1.010 0.000 . 2 . . . A 532 ILE HG13 . 19052 1 279 . 1 1 26 26 ILE HG21 H 1 0.761 0.014 . 1 . . . A 532 ILE HG2 . 19052 1 280 . 1 1 26 26 ILE HG22 H 1 0.761 0.014 . 1 . . . A 532 ILE HG2 . 19052 1 281 . 1 1 26 26 ILE HG23 H 1 0.761 0.014 . 1 . . . A 532 ILE HG2 . 19052 1 282 . 1 1 26 26 ILE HD11 H 1 0.684 0.021 . 1 . . . A 532 ILE HD1 . 19052 1 283 . 1 1 26 26 ILE HD12 H 1 0.684 0.021 . 1 . . . A 532 ILE HD1 . 19052 1 284 . 1 1 26 26 ILE HD13 H 1 0.684 0.021 . 1 . . . A 532 ILE HD1 . 19052 1 285 . 1 1 26 26 ILE CA C 13 63.978 0.077 . 1 . . . A 532 ILE CA . 19052 1 286 . 1 1 26 26 ILE CB C 13 37.291 0.149 . 1 . . . A 532 ILE CB . 19052 1 287 . 1 1 26 26 ILE CG2 C 13 17.965 0.166 . 1 . . . A 532 ILE CG2 . 19052 1 288 . 1 1 26 26 ILE CD1 C 13 13.186 0.051 . 1 . . . A 532 ILE CD1 . 19052 1 289 . 1 1 26 26 ILE N N 15 120.648 0.024 . 1 . . . A 532 ILE N . 19052 1 290 . 1 1 27 27 PRO HA H 1 4.199 0.006 . 1 . . . A 533 PRO HA . 19052 1 291 . 1 1 27 27 PRO HB2 H 1 2.097 0.009 . 2 . . . A 533 PRO QB . 19052 1 292 . 1 1 27 27 PRO HB3 H 1 2.097 0.009 . 2 . . . A 533 PRO QB . 19052 1 293 . 1 1 27 27 PRO HG2 H 1 1.779 0.011 . 2 . . . A 533 PRO QG . 19052 1 294 . 1 1 27 27 PRO HG3 H 1 1.779 0.011 . 2 . . . A 533 PRO QG . 19052 1 295 . 1 1 27 27 PRO HD2 H 1 3.567 0.018 . 2 . . . A 533 PRO QD . 19052 1 296 . 1 1 27 27 PRO HD3 H 1 3.567 0.018 . 2 . . . A 533 PRO QD . 19052 1 297 . 1 1 27 27 PRO C C 13 173.380 0.000 . 1 . . . A 533 PRO C . 19052 1 298 . 1 1 27 27 PRO CA C 13 64.877 0.256 . 1 . . . A 533 PRO CA . 19052 1 299 . 1 1 27 27 PRO CB C 13 31.795 0.520 . 1 . . . A 533 PRO CB . 19052 1 300 . 1 1 27 27 PRO CG C 13 28.183 0.319 . 1 . . . A 533 PRO CG . 19052 1 301 . 1 1 27 27 PRO CD C 13 51.012 0.077 . 1 . . . A 533 PRO CD . 19052 1 302 . 1 1 28 28 TYR H H 1 7.558 0.006 . 1 . . . A 534 TYR H . 19052 1 303 . 1 1 28 28 TYR HA H 1 4.127 0.016 . 1 . . . A 534 TYR HA . 19052 1 304 . 1 1 28 28 TYR HB2 H 1 2.854 0.010 . 2 . . . A 534 TYR QB . 19052 1 305 . 1 1 28 28 TYR HB3 H 1 2.854 0.010 . 2 . . . A 534 TYR QB . 19052 1 306 . 1 1 28 28 TYR HD1 H 1 6.852 0.007 . 3 . . . A 534 TYR QD . 19052 1 307 . 1 1 28 28 TYR HD2 H 1 6.852 0.007 . 3 . . . A 534 TYR QD . 19052 1 308 . 1 1 28 28 TYR HE1 H 1 6.651 0.000 . 3 . . . A 534 TYR QE . 19052 1 309 . 1 1 28 28 TYR HE2 H 1 6.651 0.000 . 3 . . . A 534 TYR QE . 19052 1 310 . 1 1 28 28 TYR C C 13 174.356 0.000 . 1 . . . A 534 TYR C . 19052 1 311 . 1 1 28 28 TYR CA C 13 60.153 0.255 . 1 . . . A 534 TYR CA . 19052 1 312 . 1 1 28 28 TYR CB C 13 38.665 0.222 . 1 . . . A 534 TYR CB . 19052 1 313 . 1 1 28 28 TYR CD2 C 13 133.210 0.061 . 3 . . . A 534 TYR CD2 . 19052 1 314 . 1 1 28 28 TYR CE2 C 13 118.315 0.000 . 3 . . . A 534 TYR CE2 . 19052 1 315 . 1 1 28 28 TYR N N 15 114.701 0.062 . 1 . . . A 534 TYR N . 19052 1 316 . 1 1 29 29 PHE H H 1 8.003 0.008 . 1 . . . A 535 PHE H . 19052 1 317 . 1 1 29 29 PHE HA H 1 4.381 0.019 . 1 . . . A 535 PHE HA . 19052 1 318 . 1 1 29 29 PHE HB2 H 1 3.098 0.009 . 2 . . . A 535 PHE HB2 . 19052 1 319 . 1 1 29 29 PHE HB3 H 1 2.917 0.011 . 2 . . . A 535 PHE HB3 . 19052 1 320 . 1 1 29 29 PHE HD1 H 1 7.156 0.003 . 3 . . . A 535 PHE QD . 19052 1 321 . 1 1 29 29 PHE HD2 H 1 7.156 0.003 . 3 . . . A 535 PHE QD . 19052 1 322 . 1 1 29 29 PHE C C 13 174.160 0.000 . 1 . . . A 535 PHE C . 19052 1 323 . 1 1 29 29 PHE CA C 13 59.095 0.245 . 1 . . . A 535 PHE CA . 19052 1 324 . 1 1 29 29 PHE CB C 13 40.607 0.355 . 1 . . . A 535 PHE CB . 19052 1 325 . 1 1 29 29 PHE N N 15 116.978 0.039 . 1 . . . A 535 PHE N . 19052 1 326 . 1 1 30 30 GLY H H 1 8.130 0.004 . 1 . . . A 536 GLY H . 19052 1 327 . 1 1 30 30 GLY HA2 H 1 4.075 0.007 . 1 . . . A 536 GLY QA . 19052 1 328 . 1 1 30 30 GLY HA3 H 1 4.075 0.007 . 1 . . . A 536 GLY QA . 19052 1 329 . 1 1 30 30 GLY CA C 13 47.335 0.190 . 1 . . . A 536 GLY CA . 19052 1 330 . 1 1 30 30 GLY N N 15 107.091 0.041 . 1 . . . A 536 GLY N . 19052 1 331 . 1 1 31 31 PRO HA H 1 4.244 0.013 . 1 . . . A 537 PRO HA . 19052 1 332 . 1 1 31 31 PRO HB2 H 1 2.127 0.089 . 2 . . . A 537 PRO QB . 19052 1 333 . 1 1 31 31 PRO HB3 H 1 2.127 0.089 . 2 . . . A 537 PRO QB . 19052 1 334 . 1 1 31 31 PRO HG2 H 1 1.803 0.017 . 2 . . . A 537 PRO QG . 19052 1 335 . 1 1 31 31 PRO HG3 H 1 1.803 0.017 . 2 . . . A 537 PRO QG . 19052 1 336 . 1 1 31 31 PRO HD2 H 1 3.528 0.018 . 2 . . . A 537 PRO QD . 19052 1 337 . 1 1 31 31 PRO HD3 H 1 3.528 0.018 . 2 . . . A 537 PRO QD . 19052 1 338 . 1 1 31 31 PRO C C 13 171.319 0.000 . 1 . . . A 537 PRO C . 19052 1 339 . 1 1 31 31 PRO CA C 13 65.023 0.265 . 1 . . . A 537 PRO CA . 19052 1 340 . 1 1 31 31 PRO CB C 13 31.842 0.093 . 1 . . . A 537 PRO CB . 19052 1 341 . 1 1 31 31 PRO CG C 13 27.991 0.280 . 1 . . . A 537 PRO CG . 19052 1 342 . 1 1 31 31 PRO CD C 13 50.787 0.234 . 1 . . . A 537 PRO CD . 19052 1 343 . 1 1 32 32 ALA H H 1 7.913 0.008 . 1 . . . A 538 ALA H . 19052 1 344 . 1 1 32 32 ALA HA H 1 4.104 0.013 . 1 . . . A 538 ALA HA . 19052 1 345 . 1 1 32 32 ALA HB1 H 1 1.347 0.013 . 1 . . . A 538 ALA QB . 19052 1 346 . 1 1 32 32 ALA HB2 H 1 1.347 0.013 . 1 . . . A 538 ALA QB . 19052 1 347 . 1 1 32 32 ALA HB3 H 1 1.347 0.013 . 1 . . . A 538 ALA QB . 19052 1 348 . 1 1 32 32 ALA C C 13 171.431 0.000 . 1 . . . A 538 ALA C . 19052 1 349 . 1 1 32 32 ALA CA C 13 54.534 0.300 . 1 . . . A 538 ALA CA . 19052 1 350 . 1 1 32 32 ALA CB C 13 18.866 0.208 . 1 . . . A 538 ALA CB . 19052 1 351 . 1 1 32 32 ALA N N 15 120.335 0.044 . 1 . . . A 538 ALA N . 19052 1 352 . 1 1 33 33 ALA H H 1 8.105 0.008 . 1 . . . A 539 ALA H . 19052 1 353 . 1 1 33 33 ALA HA H 1 3.916 0.004 . 1 . . . A 539 ALA HA . 19052 1 354 . 1 1 33 33 ALA HB1 H 1 1.320 0.012 . 1 . . . A 539 ALA QB . 19052 1 355 . 1 1 33 33 ALA HB2 H 1 1.320 0.012 . 1 . . . A 539 ALA QB . 19052 1 356 . 1 1 33 33 ALA HB3 H 1 1.320 0.012 . 1 . . . A 539 ALA QB . 19052 1 357 . 1 1 33 33 ALA C C 13 171.593 0.000 . 1 . . . A 539 ALA C . 19052 1 358 . 1 1 33 33 ALA CA C 13 54.669 0.208 . 1 . . . A 539 ALA CA . 19052 1 359 . 1 1 33 33 ALA CB C 13 18.929 0.255 . 1 . . . A 539 ALA CB . 19052 1 360 . 1 1 33 33 ALA N N 15 120.016 0.053 . 1 . . . A 539 ALA N . 19052 1 361 . 1 1 34 34 GLU H H 1 8.081 0.003 . 1 . . . A 540 GLU H . 19052 1 362 . 1 1 34 34 GLU HA H 1 3.922 0.007 . 1 . . . A 540 GLU HA . 19052 1 363 . 1 1 34 34 GLU HB2 H 1 1.996 0.013 . 2 . . . A 540 GLU QB . 19052 1 364 . 1 1 34 34 GLU HB3 H 1 1.996 0.013 . 2 . . . A 540 GLU QB . 19052 1 365 . 1 1 34 34 GLU HG2 H 1 2.282 0.029 . 2 . . . A 540 GLU QG . 19052 1 366 . 1 1 34 34 GLU HG3 H 1 2.282 0.029 . 2 . . . A 540 GLU QG . 19052 1 367 . 1 1 34 34 GLU C C 13 171.649 0.000 . 1 . . . A 540 GLU C . 19052 1 368 . 1 1 34 34 GLU CA C 13 59.055 0.276 . 1 . . . A 540 GLU CA . 19052 1 369 . 1 1 34 34 GLU CB C 13 29.335 0.271 . 1 . . . A 540 GLU CB . 19052 1 370 . 1 1 34 34 GLU CG C 13 35.638 0.240 . 1 . . . A 540 GLU CG . 19052 1 371 . 1 1 34 34 GLU N N 15 116.288 0.021 . 1 . . . A 540 GLU N . 19052 1 372 . 1 1 35 35 GLY H H 1 8.063 0.007 . 1 . . . A 541 GLY H . 19052 1 373 . 1 1 35 35 GLY HA2 H 1 3.825 0.009 . 2 . . . A 541 GLY QA . 19052 1 374 . 1 1 35 35 GLY HA3 H 1 3.825 0.009 . 2 . . . A 541 GLY QA . 19052 1 375 . 1 1 35 35 GLY C C 13 174.868 0.000 . 1 . . . A 541 GLY C . 19052 1 376 . 1 1 35 35 GLY CA C 13 46.506 0.177 . 1 . . . A 541 GLY CA . 19052 1 377 . 1 1 35 35 GLY N N 15 107.262 0.022 . 1 . . . A 541 GLY N . 19052 1 378 . 1 1 36 36 ILE H H 1 7.843 0.006 . 1 . . . A 542 ILE H . 19052 1 379 . 1 1 36 36 ILE HA H 1 3.760 0.011 . 1 . . . A 542 ILE HA . 19052 1 380 . 1 1 36 36 ILE HB H 1 1.777 0.015 . 1 . . . A 542 ILE HB . 19052 1 381 . 1 1 36 36 ILE HG12 H 1 1.526 0.011 . 2 . . . A 542 ILE HG12 . 19052 1 382 . 1 1 36 36 ILE HG13 H 1 1.015 0.010 . 2 . . . A 542 ILE HG13 . 19052 1 383 . 1 1 36 36 ILE HG21 H 1 0.738 0.010 . 1 . . . A 542 ILE HG2 . 19052 1 384 . 1 1 36 36 ILE HG22 H 1 0.738 0.010 . 1 . . . A 542 ILE HG2 . 19052 1 385 . 1 1 36 36 ILE HG23 H 1 0.738 0.010 . 1 . . . A 542 ILE HG2 . 19052 1 386 . 1 1 36 36 ILE HD11 H 1 0.707 0.011 . 1 . . . A 542 ILE HD1 . 19052 1 387 . 1 1 36 36 ILE HD12 H 1 0.707 0.011 . 1 . . . A 542 ILE HD1 . 19052 1 388 . 1 1 36 36 ILE HD13 H 1 0.707 0.011 . 1 . . . A 542 ILE HD1 . 19052 1 389 . 1 1 36 36 ILE C C 13 173.000 0.000 . 1 . . . A 542 ILE C . 19052 1 390 . 1 1 36 36 ILE CA C 13 64.103 0.206 . 1 . . . A 542 ILE CA . 19052 1 391 . 1 1 36 36 ILE CB C 13 38.394 0.346 . 1 . . . A 542 ILE CB . 19052 1 392 . 1 1 36 36 ILE CG1 C 13 28.911 0.154 . 1 . . . A 542 ILE CG1 . 19052 1 393 . 1 1 36 36 ILE CG2 C 13 18.020 0.141 . 1 . . . A 542 ILE CG2 . 19052 1 394 . 1 1 36 36 ILE CD1 C 13 13.391 0.253 . 1 . . . A 542 ILE CD1 . 19052 1 395 . 1 1 36 36 ILE N N 15 120.614 0.053 . 1 . . . A 542 ILE N . 19052 1 396 . 1 1 37 37 TYR H H 1 8.027 0.007 . 1 . . . A 543 TYR H . 19052 1 397 . 1 1 37 37 TYR HA H 1 4.178 0.013 . 1 . . . A 543 TYR HA . 19052 1 398 . 1 1 37 37 TYR HB2 H 1 2.913 0.037 . 2 . . . A 543 TYR QB . 19052 1 399 . 1 1 37 37 TYR HB3 H 1 2.913 0.037 . 2 . . . A 543 TYR QB . 19052 1 400 . 1 1 37 37 TYR HD1 H 1 6.949 0.011 . 3 . . . A 543 TYR QD . 19052 1 401 . 1 1 37 37 TYR HD2 H 1 6.949 0.011 . 3 . . . A 543 TYR QD . 19052 1 402 . 1 1 37 37 TYR HE1 H 1 6.658 0.004 . 3 . . . A 543 TYR QE . 19052 1 403 . 1 1 37 37 TYR HE2 H 1 6.658 0.004 . 3 . . . A 543 TYR QE . 19052 1 404 . 1 1 37 37 TYR C C 13 173.268 0.000 . 1 . . . A 543 TYR C . 19052 1 405 . 1 1 37 37 TYR CA C 13 60.547 0.229 . 1 . . . A 543 TYR CA . 19052 1 406 . 1 1 37 37 TYR CB C 13 38.923 0.271 . 1 . . . A 543 TYR CB . 19052 1 407 . 1 1 37 37 TYR CD2 C 13 133.286 0.076 . 3 . . . A 543 TYR CD2 . 19052 1 408 . 1 1 37 37 TYR CE2 C 13 118.690 0.086 . 3 . . . A 543 TYR CE2 . 19052 1 409 . 1 1 37 37 TYR N N 15 120.210 0.037 . 1 . . . A 543 TYR N . 19052 1 410 . 1 1 38 38 ALA H H 1 8.079 0.003 . 1 . . . A 544 ALA H . 19052 1 411 . 1 1 38 38 ALA HA H 1 3.953 0.008 . 1 . . . A 544 ALA HA . 19052 1 412 . 1 1 38 38 ALA HB1 H 1 1.406 0.016 . 1 . . . A 544 ALA QB . 19052 1 413 . 1 1 38 38 ALA HB2 H 1 1.406 0.016 . 1 . . . A 544 ALA QB . 19052 1 414 . 1 1 38 38 ALA HB3 H 1 1.406 0.016 . 1 . . . A 544 ALA QB . 19052 1 415 . 1 1 38 38 ALA C C 13 171.072 0.000 . 1 . . . A 544 ALA C . 19052 1 416 . 1 1 38 38 ALA CA C 13 54.440 0.215 . 1 . . . A 544 ALA CA . 19052 1 417 . 1 1 38 38 ALA CB C 13 19.028 0.257 . 1 . . . A 544 ALA CB . 19052 1 418 . 1 1 38 38 ALA N N 15 121.025 0.065 . 1 . . . A 544 ALA N . 19052 1 419 . 1 1 39 39 GLU H H 1 7.880 0.006 . 1 . . . A 545 GLU H . 19052 1 420 . 1 1 39 39 GLU HA H 1 4.096 0.011 . 1 . . . A 545 GLU HA . 19052 1 421 . 1 1 39 39 GLU HB2 H 1 1.985 0.012 . 2 . . . A 545 GLU QB . 19052 1 422 . 1 1 39 39 GLU HB3 H 1 1.985 0.012 . 2 . . . A 545 GLU QB . 19052 1 423 . 1 1 39 39 GLU HG2 H 1 2.268 0.015 . 2 . . . A 545 GLU QG . 19052 1 424 . 1 1 39 39 GLU HG3 H 1 2.268 0.015 . 2 . . . A 545 GLU QG . 19052 1 425 . 1 1 39 39 GLU C C 13 172.525 0.000 . 1 . . . A 545 GLU C . 19052 1 426 . 1 1 39 39 GLU CA C 13 57.355 0.143 . 1 . . . A 545 GLU CA . 19052 1 427 . 1 1 39 39 GLU CB C 13 29.517 0.293 . 1 . . . A 545 GLU CB . 19052 1 428 . 1 1 39 39 GLU CG C 13 35.084 0.164 . 1 . . . A 545 GLU CG . 19052 1 429 . 1 1 39 39 GLU N N 15 116.132 0.016 . 1 . . . A 545 GLU N . 19052 1 430 . 1 1 40 40 GLY H H 1 8.028 0.009 . 1 . . . A 546 GLY H . 19052 1 431 . 1 1 40 40 GLY HA2 H 1 3.773 0.014 . 2 . . . A 546 GLY QA . 19052 1 432 . 1 1 40 40 GLY HA3 H 1 3.773 0.014 . 2 . . . A 546 GLY QA . 19052 1 433 . 1 1 40 40 GLY C C 13 175.638 0.000 . 1 . . . A 546 GLY C . 19052 1 434 . 1 1 40 40 GLY CA C 13 46.241 0.176 . 1 . . . A 546 GLY CA . 19052 1 435 . 1 1 40 40 GLY N N 15 107.283 0.018 . 1 . . . A 546 GLY N . 19052 1 436 . 1 1 41 41 LEU H H 1 7.865 0.019 . 1 . . . A 547 LEU H . 19052 1 437 . 1 1 41 41 LEU HA H 1 4.127 0.010 . 1 . . . A 547 LEU HA . 19052 1 438 . 1 1 41 41 LEU HB2 H 1 1.489 0.014 . 2 . . . A 547 LEU QB . 19052 1 439 . 1 1 41 41 LEU HB3 H 1 1.489 0.014 . 2 . . . A 547 LEU QB . 19052 1 440 . 1 1 41 41 LEU HG H 1 1.458 0.013 . 1 . . . A 547 LEU HG . 19052 1 441 . 1 1 41 41 LEU HD11 H 1 0.753 0.009 . 2 . . . A 547 LEU QQD . 19052 1 442 . 1 1 41 41 LEU HD12 H 1 0.753 0.009 . 2 . . . A 547 LEU QQD . 19052 1 443 . 1 1 41 41 LEU HD13 H 1 0.753 0.009 . 2 . . . A 547 LEU QQD . 19052 1 444 . 1 1 41 41 LEU HD21 H 1 0.753 0.009 . 2 . . . A 547 LEU QQD . 19052 1 445 . 1 1 41 41 LEU HD22 H 1 0.753 0.009 . 2 . . . A 547 LEU QQD . 19052 1 446 . 1 1 41 41 LEU HD23 H 1 0.753 0.009 . 2 . . . A 547 LEU QQD . 19052 1 447 . 1 1 41 41 LEU C C 13 172.747 0.000 . 1 . . . A 547 LEU C . 19052 1 448 . 1 1 41 41 LEU CA C 13 56.418 0.378 . 1 . . . A 547 LEU CA . 19052 1 449 . 1 1 41 41 LEU CB C 13 42.717 0.233 . 1 . . . A 547 LEU CB . 19052 1 450 . 1 1 41 41 LEU CG C 13 27.035 0.310 . 1 . . . A 547 LEU CG . 19052 1 451 . 1 1 41 41 LEU CD1 C 13 25.597 0.108 . 1 . . . A 547 LEU CD1 . 19052 1 452 . 1 1 41 41 LEU CD2 C 13 25.213 0.055 . 1 . . . A 547 LEU CD2 . 19052 1 453 . 1 1 41 41 LEU N N 15 119.944 0.040 . 1 . . . A 547 LEU N . 19052 1 454 . 1 1 42 42 MET H H 1 7.958 0.002 . 1 . . . A 548 MET H . 19052 1 455 . 1 1 42 42 MET HA H 1 4.231 0.017 . 1 . . . A 548 MET HA . 19052 1 456 . 1 1 42 42 MET HB2 H 1 1.905 0.013 . 2 . . . A 548 MET QB . 19052 1 457 . 1 1 42 42 MET HB3 H 1 1.905 0.013 . 2 . . . A 548 MET QB . 19052 1 458 . 1 1 42 42 MET HG2 H 1 2.386 0.024 . 1 . . . A 548 MET QG . 19052 1 459 . 1 1 42 42 MET HG3 H 1 2.386 0.024 . 1 . . . A 548 MET QG . 19052 1 460 . 1 1 42 42 MET C C 13 173.854 0.000 . 1 . . . A 548 MET C . 19052 1 461 . 1 1 42 42 MET CA C 13 55.914 0.212 . 1 . . . A 548 MET CA . 19052 1 462 . 1 1 42 42 MET CB C 13 32.474 0.126 . 1 . . . A 548 MET CB . 19052 1 463 . 1 1 42 42 MET CG C 13 32.719 0.167 . 1 . . . A 548 MET CG . 19052 1 464 . 1 1 42 42 MET N N 15 115.796 0.058 . 1 . . . A 548 MET N . 19052 1 465 . 1 1 43 43 HIS H H 1 8.059 0.002 . 1 . . . A 549 HIS H . 19052 1 466 . 1 1 43 43 HIS HA H 1 4.572 0.018 . 1 . . . A 549 HIS HA . 19052 1 467 . 1 1 43 43 HIS HB2 H 1 3.213 0.005 . 2 . . . A 549 HIS HB2 . 19052 1 468 . 1 1 43 43 HIS HB3 H 1 3.036 0.026 . 2 . . . A 549 HIS HB3 . 19052 1 469 . 1 1 43 43 HIS HD2 H 1 7.175 0.010 . 1 . . . A 549 HIS HD2 . 19052 1 470 . 1 1 43 43 HIS HE1 H 1 8.444 0.007 . 1 . . . A 549 HIS HE1 . 19052 1 471 . 1 1 43 43 HIS C C 13 175.817 0.000 . 1 . . . A 549 HIS C . 19052 1 472 . 1 1 43 43 HIS CA C 13 55.746 0.179 . 1 . . . A 549 HIS CA . 19052 1 473 . 1 1 43 43 HIS CB C 13 28.918 0.159 . 1 . . . A 549 HIS CB . 19052 1 474 . 1 1 43 43 HIS CD2 C 13 120.303 0.348 . 1 . . . A 549 HIS CD2 . 19052 1 475 . 1 1 43 43 HIS CE1 C 13 136.933 0.044 . 1 . . . A 549 HIS CE1 . 19052 1 476 . 1 1 43 43 HIS N N 15 116.928 0.042 . 1 . . . A 549 HIS N . 19052 1 477 . 1 1 44 44 ASN H H 1 8.222 0.003 . 1 . . . A 550 ASN H . 19052 1 478 . 1 1 44 44 ASN HA H 1 4.554 0.022 . 1 . . . A 550 ASN HA . 19052 1 479 . 1 1 44 44 ASN HB2 H 1 2.722 0.016 . 2 . . . A 550 ASN QB . 19052 1 480 . 1 1 44 44 ASN HB3 H 1 2.722 0.016 . 2 . . . A 550 ASN QB . 19052 1 481 . 1 1 44 44 ASN C C 13 174.738 0.000 . 1 . . . A 550 ASN C . 19052 1 482 . 1 1 44 44 ASN CA C 13 53.874 0.315 . 1 . . . A 550 ASN CA . 19052 1 483 . 1 1 44 44 ASN CB C 13 38.883 0.163 . 1 . . . A 550 ASN CB . 19052 1 484 . 1 1 44 44 ASN N N 15 118.413 0.058 . 1 . . . A 550 ASN N . 19052 1 485 . 1 1 45 45 GLN H H 1 8.336 0.001 . 1 . . . A 551 GLN H . 19052 1 486 . 1 1 45 45 GLN HA H 1 4.217 0.012 . 1 . . . A 551 GLN HA . 19052 1 487 . 1 1 45 45 GLN HB2 H 1 1.866 0.014 . 2 . . . A 551 GLN QB . 19052 1 488 . 1 1 45 45 GLN HB3 H 1 1.866 0.014 . 2 . . . A 551 GLN QB . 19052 1 489 . 1 1 45 45 GLN HG2 H 1 2.239 0.014 . 2 . . . A 551 GLN QG . 19052 1 490 . 1 1 45 45 GLN HG3 H 1 2.239 0.014 . 2 . . . A 551 GLN QG . 19052 1 491 . 1 1 45 45 GLN HE21 H 1 7.357 0.000 . 2 . . . A 551 GLN HE21 . 19052 1 492 . 1 1 45 45 GLN C C 13 173.745 0.000 . 1 . . . A 551 GLN C . 19052 1 493 . 1 1 45 45 GLN CA C 13 56.477 0.225 . 1 . . . A 551 GLN CA . 19052 1 494 . 1 1 45 45 GLN CB C 13 29.046 0.305 . 1 . . . A 551 GLN CB . 19052 1 495 . 1 1 45 45 GLN CG C 13 33.891 0.248 . 1 . . . A 551 GLN CG . 19052 1 496 . 1 1 45 45 GLN N N 15 119.844 0.018 . 1 . . . A 551 GLN N . 19052 1 497 . 1 1 46 46 ASP H H 1 8.192 0.005 . 1 . . . A 552 ASP H . 19052 1 498 . 1 1 46 46 ASP HA H 1 4.434 0.006 . 1 . . . A 552 ASP HA . 19052 1 499 . 1 1 46 46 ASP HB2 H 1 2.590 0.006 . 2 . . . A 552 ASP QB . 19052 1 500 . 1 1 46 46 ASP HB3 H 1 2.590 0.006 . 2 . . . A 552 ASP QB . 19052 1 501 . 1 1 46 46 ASP C C 13 173.446 0.000 . 1 . . . A 552 ASP C . 19052 1 502 . 1 1 46 46 ASP CA C 13 55.146 0.233 . 1 . . . A 552 ASP CA . 19052 1 503 . 1 1 46 46 ASP CB C 13 41.174 0.260 . 1 . . . A 552 ASP CB . 19052 1 504 . 1 1 46 46 ASP N N 15 119.497 0.093 . 1 . . . A 552 ASP N . 19052 1 505 . 1 1 47 47 GLY H H 1 8.114 0.002 . 1 . . . A 553 GLY H . 19052 1 506 . 1 1 47 47 GLY HA2 H 1 3.825 0.004 . 2 . . . A 553 GLY QA . 19052 1 507 . 1 1 47 47 GLY HA3 H 1 3.825 0.004 . 2 . . . A 553 GLY QA . 19052 1 508 . 1 1 47 47 GLY C C 13 175.627 0.000 . 1 . . . A 553 GLY C . 19052 1 509 . 1 1 47 47 GLY CA C 13 45.791 0.061 . 1 . . . A 553 GLY CA . 19052 1 510 . 1 1 47 47 GLY N N 15 107.920 0.085 . 1 . . . A 553 GLY N . 19052 1 511 . 1 1 48 48 LEU H H 1 8.055 0.003 . 1 . . . A 554 LEU H . 19052 1 512 . 1 1 48 48 LEU HA H 1 4.150 0.019 . 1 . . . A 554 LEU HA . 19052 1 513 . 1 1 48 48 LEU HB2 H 1 1.542 0.012 . 2 . . . A 554 LEU QB . 19052 1 514 . 1 1 48 48 LEU HB3 H 1 1.542 0.012 . 2 . . . A 554 LEU QB . 19052 1 515 . 1 1 48 48 LEU HG H 1 1.561 0.009 . 1 . . . A 554 LEU HG . 19052 1 516 . 1 1 48 48 LEU HD11 H 1 0.789 0.011 . 2 . . . A 554 LEU QQD . 19052 1 517 . 1 1 48 48 LEU HD12 H 1 0.789 0.011 . 2 . . . A 554 LEU QQD . 19052 1 518 . 1 1 48 48 LEU HD13 H 1 0.789 0.011 . 2 . . . A 554 LEU QQD . 19052 1 519 . 1 1 48 48 LEU HD21 H 1 0.789 0.011 . 2 . . . A 554 LEU QQD . 19052 1 520 . 1 1 48 48 LEU HD22 H 1 0.789 0.011 . 2 . . . A 554 LEU QQD . 19052 1 521 . 1 1 48 48 LEU HD23 H 1 0.789 0.011 . 2 . . . A 554 LEU QQD . 19052 1 522 . 1 1 48 48 LEU C C 13 172.742 0.000 . 1 . . . A 554 LEU C . 19052 1 523 . 1 1 48 48 LEU CA C 13 56.520 0.232 . 1 . . . A 554 LEU CA . 19052 1 524 . 1 1 48 48 LEU CB C 13 42.857 0.211 . 1 . . . A 554 LEU CB . 19052 1 525 . 1 1 48 48 LEU CG C 13 27.321 0.218 . 1 . . . A 554 LEU CG . 19052 1 526 . 1 1 48 48 LEU CD1 C 13 25.347 0.349 . 1 . . . A 554 LEU CD1 . 19052 1 527 . 1 1 48 48 LEU N N 15 121.436 0.021 . 1 . . . A 554 LEU N . 19052 1 528 . 1 1 49 49 ILE H H 1 7.946 0.006 . 1 . . . A 555 ILE H . 19052 1 529 . 1 1 49 49 ILE HA H 1 3.947 0.010 . 1 . . . A 555 ILE HA . 19052 1 530 . 1 1 49 49 ILE HB H 1 1.803 0.010 . 1 . . . A 555 ILE HB . 19052 1 531 . 1 1 49 49 ILE HG12 H 1 1.472 0.038 . 2 . . . A 555 ILE HG12 . 19052 1 532 . 1 1 49 49 ILE HG13 H 1 1.058 0.006 . 2 . . . A 555 ILE HG13 . 19052 1 533 . 1 1 49 49 ILE HG21 H 1 0.770 0.004 . 1 . . . A 555 ILE HG2 . 19052 1 534 . 1 1 49 49 ILE HG22 H 1 0.770 0.004 . 1 . . . A 555 ILE HG2 . 19052 1 535 . 1 1 49 49 ILE HG23 H 1 0.770 0.004 . 1 . . . A 555 ILE HG2 . 19052 1 536 . 1 1 49 49 ILE HD11 H 1 0.723 0.020 . 1 . . . A 555 ILE HD1 . 19052 1 537 . 1 1 49 49 ILE HD12 H 1 0.723 0.020 . 1 . . . A 555 ILE HD1 . 19052 1 538 . 1 1 49 49 ILE HD13 H 1 0.723 0.020 . 1 . . . A 555 ILE HD1 . 19052 1 539 . 1 1 49 49 ILE C C 13 174.354 0.000 . 1 . . . A 555 ILE C . 19052 1 540 . 1 1 49 49 ILE CA C 13 62.214 0.255 . 1 . . . A 555 ILE CA . 19052 1 541 . 1 1 49 49 ILE CB C 13 38.447 0.190 . 1 . . . A 555 ILE CB . 19052 1 542 . 1 1 49 49 ILE CG1 C 13 28.760 0.110 . 1 . . . A 555 ILE CG1 . 19052 1 543 . 1 1 49 49 ILE CG2 C 13 18.071 0.119 . 1 . . . A 555 ILE CG2 . 19052 1 544 . 1 1 49 49 ILE CD1 C 13 13.358 0.294 . 1 . . . A 555 ILE CD1 . 19052 1 545 . 1 1 49 49 ILE N N 15 117.147 0.036 . 1 . . . A 555 ILE N . 19052 1 546 . 1 1 50 50 CYS H H 1 8.193 0.011 . 1 . . . A 556 CYS H . 19052 1 547 . 1 1 50 50 CYS HA H 1 4.439 0.008 . 1 . . . A 556 CYS HA . 19052 1 548 . 1 1 50 50 CYS HB2 H 1 3.084 0.013 . 2 . . . A 556 CYS HB2 . 19052 1 549 . 1 1 50 50 CYS HB3 H 1 2.903 0.011 . 2 . . . A 556 CYS HB3 . 19052 1 550 . 1 1 50 50 CYS C C 13 174.864 0.000 . 1 . . . A 556 CYS C . 19052 1 551 . 1 1 50 50 CYS CA C 13 55.915 0.187 . 1 . . . A 556 CYS CA . 19052 1 552 . 1 1 50 50 CYS CB C 13 40.902 0.037 . 1 . . . A 556 CYS CB . 19052 1 553 . 1 1 50 50 CYS N N 15 119.354 0.116 . 1 . . . A 556 CYS N . 19052 1 554 . 1 1 51 51 GLY H H 1 8.112 0.006 . 1 . . . A 557 GLY H . 19052 1 555 . 1 1 51 51 GLY HA2 H 1 3.842 0.018 . 2 . . . A 557 GLY QA . 19052 1 556 . 1 1 51 51 GLY HA3 H 1 3.842 0.018 . 2 . . . A 557 GLY QA . 19052 1 557 . 1 1 51 51 GLY C C 13 176.365 0.000 . 1 . . . A 557 GLY C . 19052 1 558 . 1 1 51 51 GLY CA C 13 45.923 0.339 . 1 . . . A 557 GLY CA . 19052 1 559 . 1 1 51 51 GLY N N 15 108.370 0.061 . 1 . . . A 557 GLY N . 19052 1 560 . 1 1 52 52 LEU H H 1 7.816 0.014 . 1 . . . A 558 LEU H . 19052 1 561 . 1 1 52 52 LEU HA H 1 4.209 0.018 . 1 . . . A 558 LEU HA . 19052 1 562 . 1 1 52 52 LEU HB2 H 1 1.589 0.013 . 2 . . . A 558 LEU QB . 19052 1 563 . 1 1 52 52 LEU HB3 H 1 1.589 0.013 . 2 . . . A 558 LEU QB . 19052 1 564 . 1 1 52 52 LEU HG H 1 1.524 0.029 . 1 . . . A 558 LEU HG . 19052 1 565 . 1 1 52 52 LEU HD11 H 1 0.762 0.010 . 2 . . . A 558 LEU QQD . 19052 1 566 . 1 1 52 52 LEU HD12 H 1 0.762 0.010 . 2 . . . A 558 LEU QQD . 19052 1 567 . 1 1 52 52 LEU HD13 H 1 0.762 0.010 . 2 . . . A 558 LEU QQD . 19052 1 568 . 1 1 52 52 LEU HD21 H 1 0.762 0.010 . 2 . . . A 558 LEU QQD . 19052 1 569 . 1 1 52 52 LEU HD22 H 1 0.762 0.010 . 2 . . . A 558 LEU QQD . 19052 1 570 . 1 1 52 52 LEU HD23 H 1 0.762 0.010 . 2 . . . A 558 LEU QQD . 19052 1 571 . 1 1 52 52 LEU C C 13 173.387 0.000 . 1 . . . A 558 LEU C . 19052 1 572 . 1 1 52 52 LEU CA C 13 55.568 0.304 . 1 . . . A 558 LEU CA . 19052 1 573 . 1 1 52 52 LEU CB C 13 42.943 0.235 . 1 . . . A 558 LEU CB . 19052 1 574 . 1 1 52 52 LEU CG C 13 27.491 0.309 . 1 . . . A 558 LEU CG . 19052 1 575 . 1 1 52 52 LEU CD1 C 13 25.459 0.174 . 1 . . . A 558 LEU CD1 . 19052 1 576 . 1 1 52 52 LEU N N 15 120.302 0.024 . 1 . . . A 558 LEU N . 19052 1 577 . 1 1 53 53 ARG H H 1 7.996 0.017 . 1 . . . A 559 ARG H . 19052 1 578 . 1 1 53 53 ARG HA H 1 4.246 0.011 . 1 . . . A 559 ARG HA . 19052 1 579 . 1 1 53 53 ARG HB2 H 1 1.797 0.012 . 2 . . . A 559 ARG QB . 19052 1 580 . 1 1 53 53 ARG HB3 H 1 1.797 0.012 . 2 . . . A 559 ARG QB . 19052 1 581 . 1 1 53 53 ARG HG2 H 1 1.565 0.012 . 2 . . . A 559 ARG QG . 19052 1 582 . 1 1 53 53 ARG HG3 H 1 1.565 0.012 . 2 . . . A 559 ARG QG . 19052 1 583 . 1 1 53 53 ARG HD2 H 1 3.060 0.005 . 2 . . . A 559 ARG QD . 19052 1 584 . 1 1 53 53 ARG HD3 H 1 3.060 0.005 . 2 . . . A 559 ARG QD . 19052 1 585 . 1 1 53 53 ARG HE H 1 7.260 0.004 . 1 . . . A 559 ARG HE . 19052 1 586 . 1 1 53 53 ARG HH22 H 1 6.682 0.000 . 2 . . . A 559 ARG HH22 . 19052 1 587 . 1 1 53 53 ARG C C 13 175.047 0.000 . 1 . . . A 559 ARG C . 19052 1 588 . 1 1 53 53 ARG CA C 13 55.858 0.320 . 1 . . . A 559 ARG CA . 19052 1 589 . 1 1 53 53 ARG CB C 13 30.806 0.092 . 1 . . . A 559 ARG CB . 19052 1 590 . 1 1 53 53 ARG CG C 13 27.426 0.176 . 1 . . . A 559 ARG CG . 19052 1 591 . 1 1 53 53 ARG CD C 13 43.761 0.171 . 1 . . . A 559 ARG CD . 19052 1 592 . 1 1 53 53 ARG N N 15 119.826 0.031 . 1 . . . A 559 ARG N . 19052 1 593 . 1 1 54 54 GLN H H 1 7.820 0.004 . 1 . . . A 560 GLN H . 19052 1 594 . 1 1 54 54 GLN HA H 1 4.032 0.006 . 1 . . . A 560 GLN HA . 19052 1 595 . 1 1 54 54 GLN HB2 H 1 2.180 0.005 . 2 . . . A 560 GLN HB2 . 19052 1 596 . 1 1 54 54 GLN HB3 H 1 1.967 0.006 . 2 . . . A 560 GLN HB3 . 19052 1 597 . 1 1 54 54 GLN HG2 H 1 2.185 0.003 . 2 . . . A 560 GLN QG . 19052 1 598 . 1 1 54 54 GLN HG3 H 1 2.185 0.003 . 2 . . . A 560 GLN QG . 19052 1 599 . 1 1 54 54 GLN CA C 13 57.680 0.253 . 1 . . . A 560 GLN CA . 19052 1 600 . 1 1 54 54 GLN CB C 13 30.237 0.000 . 1 . . . A 560 GLN CB . 19052 1 601 . 1 1 54 54 GLN CG C 13 34.877 0.133 . 1 . . . A 560 GLN CG . 19052 1 602 . 1 1 54 54 GLN N N 15 125.816 0.028 . 1 . . . A 560 GLN N . 19052 1 stop_ save_