data_17638 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17638 _Entry.Title ; NMR Structure of the Complete Internal Fusion Loop from Ebolavirus GP2 at pH 5.5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-05-12 _Entry.Accession_date 2011-05-12 _Entry.Last_release_date 2011-08-03 _Entry.Original_release_date 2011-08-03 _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 S. Gregory . M. . 17638 2 E. Harada . . . 17638 3 B. Liang . . . 17638 4 L. Tamm . K. . 17638 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' . 17638 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Ebolavirus Fusion Loop pH 5.5' . 17638 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17638 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 137 17638 '15N chemical shifts' 48 17638 '1H chemical shifts' 338 17638 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 . . 2011-08-03 2011-05-12 original author . 17638 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17639 'Ebolavirus GP2 at pH 7.0"' 17638 PDB 2LCY 'BMRB Entry Tracking System' 17638 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 17638 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21690393 _Citation.Full_citation . _Citation.Title 'Structure and function of the complete internal fusion loop from Ebolavirus glycoprotein 2.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _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 2011 _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. . 17638 1 2 Erisa Harada . . . 17638 1 3 Binyong Liang . . . 17638 1 4 Sue Delos . E. . 17638 1 5 Judith White . M. . 17638 1 6 Lukas Tamm . K. . 17638 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17638 _Assembly.ID 1 _Assembly.Name 'Ebolavirus Fusion Loop pH 5.5' _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 pH 5.5' 1 $Ebolavirus_Fusion_Loop_pH_5.5 A . yes native no no . . . 17638 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ebolavirus_Fusion_Loop_pH_5.5 _Entity.Sf_category entity _Entity.Sf_framecode Ebolavirus_Fusion_Loop_pH_5.5 _Entity.Entry_ID 17638 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ebolavirus_Fusion_Loop_pH_5.5 _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 IGLAWIPYFGPAAEGIYIEG LMHNQDGLICGLRQ ; _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 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 . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5947.741 _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 17639 . Ebolavirus_Fusion_Loop_pH_7.0 . . . . . 100.00 54 100.00 100.00 2.22e-31 . . . . 17638 1 2 no BMRB 19383 . entity . . . . . 100.00 54 98.15 98.15 1.28e-30 . . . . 17638 1 3 no PDB 2LCY . "Nmr Structure Of The Complete Internal Fusion Loop From Ebolavirus Gp2 At Ph 5.5" . . . . . 100.00 54 100.00 100.00 2.22e-31 . . . . 17638 1 4 no PDB 2LCZ . "Nmr Structure Of The Complete Internal Fusion Loop From Ebolavirus Gp2 At Ph 7.0" . . . . . 100.00 54 100.00 100.00 2.22e-31 . . . . 17638 1 5 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 1.28e-30 . . . . 17638 1 6 no PDB 3CSY . "Crystal Structure Of The Trimeric Prefusion Ebola Virus Glycoprotein In Complex With A Neutralizing Antibody From A Human Survi" . . . . . 100.00 131 98.15 98.15 1.15e-30 . . . . 17638 1 7 no GB AAA96744 . "envelope glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 100.00 100.00 5.84e-32 . . . . 17638 1 8 no GB AAB37095 . "virion spike glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 98.15 98.15 4.08e-31 . . . . 17638 1 9 no GB AAB81004 . "glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 100.00 100.00 5.84e-32 . . . . 17638 1 10 no GB AAC54887 . "virion spike glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 100.00 100.00 5.84e-32 . . . . 17638 1 11 no GB AAC57989 . "virion spike glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 100.00 100.00 6.72e-32 . . . . 17638 1 12 no REF NP_066246 . "spike glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 100.00 100.00 5.84e-32 . . . . 17638 1 13 no SP O11457 . "RecName: Full=Envelope glycoprotein; AltName: Full=GP1,2; Short=GP; Contains: RecName: Full=GP1; Contains: RecName: Full=GP2; C" . . . . . 100.00 676 100.00 100.00 6.72e-32 . . . . 17638 1 14 no SP P87666 . "RecName: Full=Envelope glycoprotein; AltName: Full=GP1,2; Short=GP; Contains: RecName: Full=GP1; Contains: RecName: Full=GP2; C" . . . . . 100.00 676 98.15 98.15 4.08e-31 . . . . 17638 1 15 no SP Q05320 . "RecName: Full=Envelope glycoprotein; AltName: Full=GP1,2; Short=GP; Contains: RecName: Full=GP1; Contains: RecName: Full=GP2; C" . . . . . 100.00 676 100.00 100.00 5.84e-32 . . . . 17638 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 . 17638 1 2 508 GLN . 17638 1 3 509 PRO . 17638 1 4 510 LYS . 17638 1 5 511 CYS . 17638 1 6 512 ASN . 17638 1 7 513 PRO . 17638 1 8 514 ASN . 17638 1 9 515 LEU . 17638 1 10 516 HIS . 17638 1 11 517 TYR . 17638 1 12 518 TRP . 17638 1 13 519 THR . 17638 1 14 520 THR . 17638 1 15 521 GLN . 17638 1 16 522 ASP . 17638 1 17 523 GLU . 17638 1 18 524 GLY . 17638 1 19 525 ALA . 17638 1 20 526 ALA . 17638 1 21 527 ILE . 17638 1 22 528 GLY . 17638 1 23 529 LEU . 17638 1 24 530 ALA . 17638 1 25 531 TRP . 17638 1 26 532 ILE . 17638 1 27 533 PRO . 17638 1 28 534 TYR . 17638 1 29 535 PHE . 17638 1 30 536 GLY . 17638 1 31 537 PRO . 17638 1 32 538 ALA . 17638 1 33 539 ALA . 17638 1 34 540 GLU . 17638 1 35 541 GLY . 17638 1 36 542 ILE . 17638 1 37 543 TYR . 17638 1 38 544 ILE . 17638 1 39 545 GLU . 17638 1 40 546 GLY . 17638 1 41 547 LEU . 17638 1 42 548 MET . 17638 1 43 549 HIS . 17638 1 44 550 ASN . 17638 1 45 551 GLN . 17638 1 46 552 ASP . 17638 1 47 553 GLY . 17638 1 48 554 LEU . 17638 1 49 555 ILE . 17638 1 50 556 CYS . 17638 1 51 557 GLY . 17638 1 52 558 LEU . 17638 1 53 559 ARG . 17638 1 54 560 GLN . 17638 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 17638 1 . GLN 2 2 17638 1 . PRO 3 3 17638 1 . LYS 4 4 17638 1 . CYS 5 5 17638 1 . ASN 6 6 17638 1 . PRO 7 7 17638 1 . ASN 8 8 17638 1 . LEU 9 9 17638 1 . HIS 10 10 17638 1 . TYR 11 11 17638 1 . TRP 12 12 17638 1 . THR 13 13 17638 1 . THR 14 14 17638 1 . GLN 15 15 17638 1 . ASP 16 16 17638 1 . GLU 17 17 17638 1 . GLY 18 18 17638 1 . ALA 19 19 17638 1 . ALA 20 20 17638 1 . ILE 21 21 17638 1 . GLY 22 22 17638 1 . LEU 23 23 17638 1 . ALA 24 24 17638 1 . TRP 25 25 17638 1 . ILE 26 26 17638 1 . PRO 27 27 17638 1 . TYR 28 28 17638 1 . PHE 29 29 17638 1 . GLY 30 30 17638 1 . PRO 31 31 17638 1 . ALA 32 32 17638 1 . ALA 33 33 17638 1 . GLU 34 34 17638 1 . GLY 35 35 17638 1 . ILE 36 36 17638 1 . TYR 37 37 17638 1 . ILE 38 38 17638 1 . GLU 39 39 17638 1 . GLY 40 40 17638 1 . LEU 41 41 17638 1 . MET 42 42 17638 1 . HIS 43 43 17638 1 . ASN 44 44 17638 1 . GLN 45 45 17638 1 . ASP 46 46 17638 1 . GLY 47 47 17638 1 . LEU 48 48 17638 1 . ILE 49 49 17638 1 . CYS 50 50 17638 1 . GLY 51 51 17638 1 . LEU 52 52 17638 1 . ARG 53 53 17638 1 . GLN 54 54 17638 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 17638 _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_pH_5.5 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17638 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 17638 _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_pH_5.5 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET41 . . . . . . 17638 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17638 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details . _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 pH 5.5' '[U-13C; U-15N]' . . 1 $Ebolavirus_Fusion_Loop_pH_5.5 . . 0.5-1 . . mM . . . . 17638 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17638 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17638 1 4 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 17638 1 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17638 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17638 _Sample.ID 2 _Sample.Type micelle _Sample.Sub_type . _Sample.Details . _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 pH 5.5' [U-15N] . . 1 $Ebolavirus_Fusion_Loop_pH_5.5 . . 0.5-1 . . mM . . . . 17638 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17638 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17638 2 4 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 17638 2 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17638 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 17638 _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' 50 . mM 17638 1 pH 5.5 . pH 17638 1 pressure 1 . atm 17638 1 temperature 273 . K 17638 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17638 _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.' . . 17638 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17638 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 17638 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17638 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17638 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model NMRS _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 17638 _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 DRX . 800 . . . 17638 1 2 spectrometer_2 Bruker DRX . 600 . . . 17638 1 3 spectrometer_3 Varian NMRS . 600 . . . 17638 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 17638 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17638 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17638 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17638 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17638 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17638 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17638 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17638 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17638 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17638 1 10 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17638 1 11 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17638 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 17638 _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 . . . . . . . . . 17638 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17638 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17638 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 17638 _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' . . . 17638 1 2 '2D 1H-13C HSQC aliphatic' . . . 17638 1 3 '2D 1H-13C HSQC aromatic' . . . 17638 1 4 '3D HNCA' . . . 17638 1 5 '3D HN(CO)CA' . . . 17638 1 6 '3D HNCACB' . . . 17638 1 7 '3D HNCO' . . . 17638 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 HA H 1 4.101 0.004 . 1 . . . A 507 ALA HA . 17638 1 2 . 1 1 1 1 ALA HB1 H 1 1.497 0.008 . 1 . . . . 507 Ala HB2 . 17638 1 3 . 1 1 1 1 ALA HB2 H 1 1.497 0.008 . 1 . . . . 507 Ala HB2 . 17638 1 4 . 1 1 1 1 ALA HB3 H 1 1.497 0.008 . 1 . . . . 507 Ala HB2 . 17638 1 5 . 1 1 1 1 ALA CA C 13 51.725 0.034 . 1 . . . A 507 ALA CA . 17638 1 6 . 1 1 1 1 ALA CB C 13 19.791 0.322 . 1 . . . A 507 ALA CB . 17638 1 7 . 1 1 2 2 GLN H H 1 8.653 0.044 . 1 . . . A 508 GLN H . 17638 1 8 . 1 1 2 2 GLN HA H 1 4.647 0.016 . 1 . . . A 508 GLN HA . 17638 1 9 . 1 1 2 2 GLN HB2 H 1 1.947 0.000 . 2 . . . . 508 Gln HB2 . 17638 1 10 . 1 1 2 2 GLN HB3 H 1 1.956 0.003 . 2 . . . . 508 Gln HB3 . 17638 1 11 . 1 1 2 2 GLN HG2 H 1 2.393 0.001 . 2 . . . . 508 Gln QG . 17638 1 12 . 1 1 2 2 GLN HG3 H 1 2.393 0.001 . 2 . . . . 508 Gln QG . 17638 1 13 . 1 1 2 2 GLN HE21 H 1 7.550 0.000 . 2 . . . . 508 Gln HE21 . 17638 1 14 . 1 1 2 2 GLN HE22 H 1 6.866 0.000 . 2 . . . . 508 Gln HE22 . 17638 1 15 . 1 1 2 2 GLN CA C 13 53.784 0.079 . 1 . . . A 508 GLN CA . 17638 1 16 . 1 1 2 2 GLN CB C 13 29.282 0.000 . 1 . . . A 508 GLN CB . 17638 1 17 . 1 1 2 2 GLN CG C 13 33.576 0.152 . 1 . . . A 508 GLN CG . 17638 1 18 . 1 1 2 2 GLN N N 15 121.072 0.370 . 1 . . . A 508 GLN N . 17638 1 19 . 1 1 3 3 PRO HA H 1 4.418 0.006 . 1 . . . A 509 PRO HA . 17638 1 20 . 1 1 3 3 PRO HB2 H 1 2.269 0.009 . 2 . . . . 509 Pro HB2 . 17638 1 21 . 1 1 3 3 PRO HB3 H 1 1.930 0.008 . 2 . . . . 509 Pro HB3 . 17638 1 22 . 1 1 3 3 PRO HG2 H 1 1.940 0.018 . 2 . . . . 509 Pro QG . 17638 1 23 . 1 1 3 3 PRO HG3 H 1 1.940 0.018 . 2 . . . . 509 Pro QG . 17638 1 24 . 1 1 3 3 PRO HD2 H 1 3.770 0.047 . 2 . . . . 509 Pro HD2 . 17638 1 25 . 1 1 3 3 PRO HD3 H 1 3.651 0.013 . 2 . . . . 509 Pro HD3 . 17638 1 26 . 1 1 3 3 PRO CA C 13 63.134 0.126 . 1 . . . A 509 PRO CA . 17638 1 27 . 1 1 3 3 PRO CB C 13 32.527 0.739 . 1 . . . A 509 PRO CB . 17638 1 28 . 1 1 3 3 PRO CD C 13 50.688 0.031 . 1 . . . A 509 PRO CD . 17638 1 29 . 1 1 4 4 LYS H H 1 8.411 0.032 . 1 . . . A 510 LYS H . 17638 1 30 . 1 1 4 4 LYS HA H 1 4.294 0.015 . 1 . . . A 510 LYS HA . 17638 1 31 . 1 1 4 4 LYS HB2 H 1 1.736 0.005 . 2 . . . . 510 Lys HB2 . 17638 1 32 . 1 1 4 4 LYS HB3 H 1 1.729 0.012 . 2 . . . . 510 Lys HB3 . 17638 1 33 . 1 1 4 4 LYS HG2 H 1 1.444 0.012 . 2 . . . . 510 Lys QG . 17638 1 34 . 1 1 4 4 LYS HG3 H 1 1.444 0.012 . 2 . . . . 510 Lys QG . 17638 1 35 . 1 1 4 4 LYS HD2 H 1 1.667 0.004 . 2 . . . . 510 Lys HD# . 17638 1 36 . 1 1 4 4 LYS HD3 H 1 1.667 0.004 . 2 . . . . 510 Lys HD# . 17638 1 37 . 1 1 4 4 LYS HE2 H 1 2.977 0.003 . 2 . . . . 510 Lys QE . 17638 1 38 . 1 1 4 4 LYS HE3 H 1 2.977 0.003 . 2 . . . . 510 Lys QE . 17638 1 39 . 1 1 4 4 LYS CA C 13 56.191 0.101 . 1 . . . A 510 LYS CA . 17638 1 40 . 1 1 4 4 LYS CB C 13 33.280 0.079 . 1 . . . A 510 LYS CB . 17638 1 41 . 1 1 4 4 LYS CG C 13 24.851 0.025 . 1 . . . A 510 LYS CG . 17638 1 42 . 1 1 4 4 LYS CD C 13 29.036 0.062 . 1 . . . A 510 LYS CD . 17638 1 43 . 1 1 4 4 LYS N N 15 121.601 0.318 . 1 . . . A 510 LYS N . 17638 1 44 . 1 1 5 5 CYS H H 1 8.354 0.035 . 1 . . . A 511 CYS H . 17638 1 45 . 1 1 5 5 CYS HA H 1 4.656 0.041 . 1 . . . A 511 CYS HA . 17638 1 46 . 1 1 5 5 CYS HB2 H 1 3.074 0.000 . 2 . . . . 511 Cys HB2 . 17638 1 47 . 1 1 5 5 CYS HB3 H 1 2.958 0.000 . 2 . . . . 511 Cys HB3 . 17638 1 48 . 1 1 5 5 CYS CA C 13 55.144 0.110 . 1 . . . A 511 CYS CA . 17638 1 49 . 1 1 5 5 CYS CB C 13 41.908 0.112 . 1 . . . A 511 CYS CB . 17638 1 50 . 1 1 5 5 CYS N N 15 119.748 0.350 . 1 . . . A 511 CYS N . 17638 1 51 . 1 1 6 6 ASN H H 1 8.692 0.036 . 1 . . . A 512 ASN H . 17638 1 52 . 1 1 6 6 ASN HA H 1 4.981 0.011 . 1 . . . A 512 ASN HA . 17638 1 53 . 1 1 6 6 ASN HB2 H 1 2.846 0.013 . 2 . . . . 512 Asn HB2 . 17638 1 54 . 1 1 6 6 ASN HB3 H 1 2.706 0.013 . 2 . . . . 512 Asn HB3 . 17638 1 55 . 1 1 6 6 ASN CA C 13 51.028 0.153 . 1 . . . A 512 ASN CA . 17638 1 56 . 1 1 6 6 ASN CB C 13 39.064 0.084 . 1 . . . A 512 ASN CB . 17638 1 57 . 1 1 6 6 ASN N N 15 122.726 0.365 . 1 . . . A 512 ASN N . 17638 1 58 . 1 1 7 7 PRO HA H 1 4.378 0.006 . 1 . . . A 513 PRO HA . 17638 1 59 . 1 1 7 7 PRO HB2 H 1 2.179 0.006 . 2 . . . . 513 Pro HB2 . 17638 1 60 . 1 1 7 7 PRO HG2 H 1 1.977 0.106 . 2 . . . . 513 Pro QG . 17638 1 61 . 1 1 7 7 PRO HG3 H 1 1.977 0.106 . 2 . . . . 513 Pro QG . 17638 1 62 . 1 1 7 7 PRO HD2 H 1 3.784 0.012 . 2 . . . . 513 Pro HD# . 17638 1 63 . 1 1 7 7 PRO HD3 H 1 3.784 0.012 . 2 . . . . 513 Pro HD# . 17638 1 64 . 1 1 7 7 PRO CA C 13 63.616 0.020 . 1 . . . A 513 PRO CA . 17638 1 65 . 1 1 7 7 PRO CB C 13 32.060 0.148 . 1 . . . A 513 PRO CB . 17638 1 66 . 1 1 7 7 PRO CD C 13 50.724 0.000 . 1 . . . A 513 PRO CD . 17638 1 67 . 1 1 8 8 ASN H H 1 8.356 0.027 . 1 . . . A 514 ASN H . 17638 1 68 . 1 1 8 8 ASN HA H 1 4.631 0.036 . 1 . . . A 514 ASN HA . 17638 1 69 . 1 1 8 8 ASN HB2 H 1 2.745 0.011 . 2 . . . . 514 Asn HB2 . 17638 1 70 . 1 1 8 8 ASN HB3 H 1 2.682 0.010 . 2 . . . . 514 Asn HB3 . 17638 1 71 . 1 1 8 8 ASN HD21 H 1 7.623 0.023 . 2 . . . . 514 Asn HD21 . 17638 1 72 . 1 1 8 8 ASN HD22 H 1 6.943 0.014 . 2 . . . . 514 Asn HD22 . 17638 1 73 . 1 1 8 8 ASN CA C 13 53.264 0.001 . 1 . . . A 514 ASN CA . 17638 1 74 . 1 1 8 8 ASN CB C 13 38.940 0.086 . 1 . . . A 514 ASN CB . 17638 1 75 . 1 1 8 8 ASN N N 15 117.652 0.283 . 1 . . . A 514 ASN N . 17638 1 76 . 1 1 9 9 LEU H H 1 7.845 0.032 . 1 . . . A 515 LEU H . 17638 1 77 . 1 1 9 9 LEU HA H 1 4.231 0.011 . 1 . . . A 515 LEU HA . 17638 1 78 . 1 1 9 9 LEU HB2 H 1 1.483 0.003 . 2 . . . . 515 Leu HB2 . 17638 1 79 . 1 1 9 9 LEU HD11 H 1 0.817 0.013 . 2 . . . . 515 Leu QQD . 17638 1 80 . 1 1 9 9 LEU HD12 H 1 0.817 0.013 . 2 . . . . 515 Leu QQD . 17638 1 81 . 1 1 9 9 LEU HD13 H 1 0.817 0.013 . 2 . . . . 515 Leu QQD . 17638 1 82 . 1 1 9 9 LEU HD21 H 1 0.817 0.013 . 2 . . . . 515 Leu QQD . 17638 1 83 . 1 1 9 9 LEU HD22 H 1 0.817 0.013 . 2 . . . . 515 Leu QQD . 17638 1 84 . 1 1 9 9 LEU HD23 H 1 0.817 0.013 . 2 . . . . 515 Leu QQD . 17638 1 85 . 1 1 9 9 LEU CA C 13 55.180 0.003 . 1 . . . A 515 LEU CA . 17638 1 86 . 1 1 9 9 LEU CB C 13 42.448 0.052 . 1 . . . A 515 LEU CB . 17638 1 87 . 1 1 9 9 LEU N N 15 121.298 0.303 . 1 . . . A 515 LEU N . 17638 1 88 . 1 1 10 10 HIS H H 1 8.194 0.033 . 1 . . . A 516 HIS H . 17638 1 89 . 1 1 10 10 HIS HA H 1 4.544 0.003 . 1 . . . A 516 HIS HA . 17638 1 90 . 1 1 10 10 HIS HB2 H 1 2.946 0.013 . 2 . . . . 516 His HB2 . 17638 1 91 . 1 1 10 10 HIS HD2 H 1 7.080 0.003 . 1 . . . . 516 His HD2 . 17638 1 92 . 1 1 10 10 HIS HE1 H 1 8.464 0.000 . 1 . . . . 516 His HE1 . 17638 1 93 . 1 1 10 10 HIS CA C 13 55.221 0.171 . 1 . . . A 516 HIS CA . 17638 1 94 . 1 1 10 10 HIS CB C 13 29.246 0.030 . 1 . . . A 516 HIS CB . 17638 1 95 . 1 1 10 10 HIS CD2 C 13 120.202 0.098 . 1 . . . A 516 HIS CD2 . 17638 1 96 . 1 1 10 10 HIS CE1 C 13 136.505 0.000 . 1 . . . A 516 HIS CE1 . 17638 1 97 . 1 1 10 10 HIS N N 15 117.846 0.324 . 1 . . . A 516 HIS N . 17638 1 98 . 1 1 11 11 TYR H H 1 8.193 0.040 . 1 . . . A 517 TYR H . 17638 1 99 . 1 1 11 11 TYR HA H 1 4.359 0.071 . 1 . . . A 517 TYR HA . 17638 1 100 . 1 1 11 11 TYR HB2 H 1 2.792 0.019 . 2 . . . . 517 Tyr HB2 . 17638 1 101 . 1 1 11 11 TYR HD1 H 1 6.805 0.011 . 3 . . . . 517 Tyr HD# . 17638 1 102 . 1 1 11 11 TYR HD2 H 1 6.805 0.011 . 3 . . . . 517 Tyr HD# . 17638 1 103 . 1 1 11 11 TYR HE1 H 1 6.703 0.037 . 3 . . . . 517 Tyr QE . 17638 1 104 . 1 1 11 11 TYR HE2 H 1 6.703 0.037 . 3 . . . . 517 Tyr QE . 17638 1 105 . 1 1 11 11 TYR CA C 13 59.137 0.072 . 1 . . . A 517 TYR CA . 17638 1 106 . 1 1 11 11 TYR CB C 13 38.922 0.061 . 1 . . . A 517 TYR CB . 17638 1 107 . 1 1 11 11 TYR CD2 C 13 133.014 0.050 . 3 . . . A 517 TYR CD2 . 17638 1 108 . 1 1 11 11 TYR CE2 C 13 118.230 0.112 . 3 . . . A 517 TYR CE2 . 17638 1 109 . 1 1 11 11 TYR N N 15 120.459 0.321 . 1 . . . A 517 TYR N . 17638 1 110 . 1 1 12 12 TRP H H 1 7.748 0.030 . 1 . . . A 518 TRP H . 17638 1 111 . 1 1 12 12 TRP HA H 1 4.637 0.036 . 1 . . . A 518 TRP HA . 17638 1 112 . 1 1 12 12 TRP HB2 H 1 3.235 0.013 . 2 . . . . 518 Trp HB2 . 17638 1 113 . 1 1 12 12 TRP HD1 H 1 7.244 0.006 . 1 . . . . 518 Trp HD1 . 17638 1 114 . 1 1 12 12 TRP HE1 H 1 10.470 0.018 . 1 . . . . 518 Trp HE1 . 17638 1 115 . 1 1 12 12 TRP HE3 H 1 7.519 0.015 . 1 . . . . 518 Trp HE3 . 17638 1 116 . 1 1 12 12 TRP HZ2 H 1 7.375 0.010 . 1 . . . . 518 Trp HZ2 . 17638 1 117 . 1 1 12 12 TRP HZ3 H 1 7.052 0.008 . 1 . . . . 518 Trp HZ3 . 17638 1 118 . 1 1 12 12 TRP HH2 H 1 7.057 0.002 . 1 . . . . 518 Trp HH2 . 17638 1 119 . 1 1 12 12 TRP CA C 13 57.611 0.073 . 1 . . . A 518 TRP CA . 17638 1 120 . 1 1 12 12 TRP CB C 13 30.051 0.038 . 1 . . . A 518 TRP CB . 17638 1 121 . 1 1 12 12 TRP CD1 C 13 127.114 0.143 . 1 . . . A 518 TRP CD1 . 17638 1 122 . 1 1 12 12 TRP CE3 C 13 121.090 0.317 . 1 . . . A 518 TRP CE3 . 17638 1 123 . 1 1 12 12 TRP CZ2 C 13 114.546 0.049 . 1 . . . A 518 TRP CZ2 . 17638 1 124 . 1 1 12 12 TRP CH2 C 13 124.075 0.025 . 1 . . . A 518 TRP CH2 . 17638 1 125 . 1 1 12 12 TRP N N 15 118.827 0.303 . 1 . . . A 518 TRP N . 17638 1 126 . 1 1 13 13 THR H H 1 7.988 0.031 . 1 . . . A 519 THR H . 17638 1 127 . 1 1 13 13 THR HA H 1 4.452 0.009 . 1 . . . A 519 THR HA . 17638 1 128 . 1 1 13 13 THR HB H 1 4.226 0.015 . 1 . . . A 519 THR HB . 17638 1 129 . 1 1 13 13 THR HG21 H 1 1.138 0.008 . 1 . . . . 519 Thr QG2 . 17638 1 130 . 1 1 13 13 THR HG22 H 1 1.138 0.008 . 1 . . . . 519 Thr QG2 . 17638 1 131 . 1 1 13 13 THR HG23 H 1 1.138 0.008 . 1 . . . . 519 Thr QG2 . 17638 1 132 . 1 1 13 13 THR CA C 13 61.626 0.097 . 1 . . . A 519 THR CA . 17638 1 133 . 1 1 13 13 THR CB C 13 69.871 0.119 . 1 . . . A 519 THR CB . 17638 1 134 . 1 1 13 13 THR CG2 C 13 21.640 0.035 . 1 . . . A 519 THR CG2 . 17638 1 135 . 1 1 13 13 THR N N 15 112.779 0.348 . 1 . . . A 519 THR N . 17638 1 136 . 1 1 14 14 THR H H 1 8.048 0.031 . 1 . . . A 520 THR H . 17638 1 137 . 1 1 14 14 THR HA H 1 4.348 0.030 . 1 . . . A 520 THR HA . 17638 1 138 . 1 1 14 14 THR HB H 1 4.251 0.008 . 1 . . . A 520 THR HB . 17638 1 139 . 1 1 14 14 THR HG21 H 1 1.155 0.019 . 1 . . . . 520 Thr QG2 . 17638 1 140 . 1 1 14 14 THR HG22 H 1 1.155 0.019 . 1 . . . . 520 Thr QG2 . 17638 1 141 . 1 1 14 14 THR HG23 H 1 1.155 0.019 . 1 . . . . 520 Thr QG2 . 17638 1 142 . 1 1 14 14 THR CA C 13 62.066 0.068 . 1 . . . A 520 THR CA . 17638 1 143 . 1 1 14 14 THR CB C 13 69.564 0.323 . 1 . . . A 520 THR CB . 17638 1 144 . 1 1 14 14 THR CG2 C 13 21.790 0.021 . 1 . . . A 520 THR CG2 . 17638 1 145 . 1 1 14 14 THR N N 15 114.805 0.348 . 1 . . . A 520 THR N . 17638 1 146 . 1 1 15 15 GLN H H 1 8.326 0.028 . 1 . . . A 521 GLN H . 17638 1 147 . 1 1 15 15 GLN HA H 1 4.279 0.010 . 1 . . . A 521 GLN HA . 17638 1 148 . 1 1 15 15 GLN HB2 H 1 2.017 0.010 . 2 . . . . 521 Gln HB2 . 17638 1 149 . 1 1 15 15 GLN HB3 H 1 2.092 0.024 . 2 . . . . 521 Gln HB3 . 17638 1 150 . 1 1 15 15 GLN HG2 H 1 2.290 0.008 . 2 . . . . 521 Gln QG . 17638 1 151 . 1 1 15 15 GLN HG3 H 1 2.290 0.008 . 2 . . . . 521 Gln QG . 17638 1 152 . 1 1 15 15 GLN HE21 H 1 7.519 0.032 . 2 . . . . 521 Gln HE21 . 17638 1 153 . 1 1 15 15 GLN HE22 H 1 6.774 0.000 . 2 . . . . 521 Gln HE22 . 17638 1 154 . 1 1 15 15 GLN CA C 13 56.320 0.037 . 1 . . . A 521 GLN CA . 17638 1 155 . 1 1 15 15 GLN CB C 13 29.362 0.105 . 1 . . . A 521 GLN CB . 17638 1 156 . 1 1 15 15 GLN CG C 13 34.097 0.123 . 1 . . . A 521 GLN CG . 17638 1 157 . 1 1 15 15 GLN N N 15 121.797 0.314 . 1 . . . A 521 GLN N . 17638 1 158 . 1 1 16 16 ASP H H 1 8.226 0.033 . 1 . . . A 522 ASP H . 17638 1 159 . 1 1 16 16 ASP HA H 1 4.538 0.009 . 1 . . . A 522 ASP HA . 17638 1 160 . 1 1 16 16 ASP HB2 H 1 2.389 0.374 . 2 . . . . 522 Asp HB2 . 17638 1 161 . 1 1 16 16 ASP CA C 13 54.767 0.094 . 1 . . . A 522 ASP CA . 17638 1 162 . 1 1 16 16 ASP CB C 13 41.162 0.029 . 1 . . . A 522 ASP CB . 17638 1 163 . 1 1 16 16 ASP N N 15 120.779 0.304 . 1 . . . A 522 ASP N . 17638 1 164 . 1 1 17 17 GLU H H 1 8.364 0.028 . 1 . . . A 523 GLU H . 17638 1 165 . 1 1 17 17 GLU HA H 1 4.183 0.012 . 1 . . . A 523 GLU HA . 17638 1 166 . 1 1 17 17 GLU HB2 H 1 2.022 0.033 . 2 . . . . 523 Glu HB2 . 17638 1 167 . 1 1 17 17 GLU HB3 H 1 1.877 0.101 . 2 . . . . 523 Glu HB3 . 17638 1 168 . 1 1 17 17 GLU HG2 H 1 2.284 0.013 . 2 . . . . 523 Glu QG . 17638 1 169 . 1 1 17 17 GLU HG3 H 1 2.284 0.013 . 2 . . . . 523 Glu QG . 17638 1 170 . 1 1 17 17 GLU CA C 13 57.350 0.027 . 1 . . . A 523 GLU CA . 17638 1 171 . 1 1 17 17 GLU CB C 13 29.647 0.158 . 1 . . . A 523 GLU CB . 17638 1 172 . 1 1 17 17 GLU CG C 13 35.599 0.058 . 1 . . . A 523 GLU CG . 17638 1 173 . 1 1 17 17 GLU N N 15 120.946 0.262 . 1 . . . A 523 GLU N . 17638 1 174 . 1 1 18 18 GLY H H 1 8.386 0.025 . 1 . . . A 524 GLY H . 17638 1 175 . 1 1 18 18 GLY HA2 H 1 3.874 0.011 . 2 . . . . 524 Gly QA . 17638 1 176 . 1 1 18 18 GLY HA3 H 1 3.874 0.011 . 2 . . . . 524 Gly QA . 17638 1 177 . 1 1 18 18 GLY CA C 13 45.848 0.121 . 1 . . . A 524 GLY CA . 17638 1 178 . 1 1 18 18 GLY N N 15 108.758 0.287 . 1 . . . A 524 GLY N . 17638 1 179 . 1 1 19 19 ALA H H 1 7.968 0.026 . 1 . . . A 525 ALA H . 17638 1 180 . 1 1 19 19 ALA HA H 1 4.252 0.012 . 1 . . . A 525 ALA HA . 17638 1 181 . 1 1 19 19 ALA HB1 H 1 1.367 0.009 . 1 . . . . 525 Ala HB2 . 17638 1 182 . 1 1 19 19 ALA HB2 H 1 1.367 0.009 . 1 . . . . 525 Ala HB2 . 17638 1 183 . 1 1 19 19 ALA HB3 H 1 1.367 0.009 . 1 . . . . 525 Ala HB2 . 17638 1 184 . 1 1 19 19 ALA CA C 13 52.751 0.048 . 1 . . . A 525 ALA CA . 17638 1 185 . 1 1 19 19 ALA CB C 13 19.538 0.392 . 1 . . . A 525 ALA CB . 17638 1 186 . 1 1 19 19 ALA N N 15 123.267 0.268 . 1 . . . A 525 ALA N . 17638 1 187 . 1 1 20 20 ALA H H 1 8.121 0.031 . 1 . . . A 526 ALA H . 17638 1 188 . 1 1 20 20 ALA HA H 1 4.263 0.013 . 1 . . . A 526 ALA HA . 17638 1 189 . 1 1 20 20 ALA HB1 H 1 1.365 0.009 . 1 . . . . 526 Ala HB2 . 17638 1 190 . 1 1 20 20 ALA HB2 H 1 1.365 0.009 . 1 . . . . 526 Ala HB2 . 17638 1 191 . 1 1 20 20 ALA HB3 H 1 1.365 0.009 . 1 . . . . 526 Ala HB2 . 17638 1 192 . 1 1 20 20 ALA CA C 13 52.826 0.018 . 1 . . . A 526 ALA CA . 17638 1 193 . 1 1 20 20 ALA CB C 13 19.305 0.142 . 1 . . . A 526 ALA CB . 17638 1 194 . 1 1 20 20 ALA N N 15 122.058 0.313 . 1 . . . A 526 ALA N . 17638 1 195 . 1 1 21 21 ILE H H 1 8.020 0.031 . 1 . . . A 527 ILE H . 17638 1 196 . 1 1 21 21 ILE HA H 1 4.034 0.062 . 1 . . . A 527 ILE HA . 17638 1 197 . 1 1 21 21 ILE HB H 1 1.850 0.017 . 1 . . . A 527 ILE HB . 17638 1 198 . 1 1 21 21 ILE HG12 H 1 1.378 0.040 . 2 . . . . 527 Ile HG12 . 17638 1 199 . 1 1 21 21 ILE HG13 H 1 1.138 0.013 . 2 . . . . 527 Ile HG13 . 17638 1 200 . 1 1 21 21 ILE HD11 H 1 0.837 0.013 . 1 . . . . 527 Ile QD1 . 17638 1 201 . 1 1 21 21 ILE HD12 H 1 0.837 0.013 . 1 . . . . 527 Ile QD1 . 17638 1 202 . 1 1 21 21 ILE HD13 H 1 0.837 0.013 . 1 . . . . 527 Ile QD1 . 17638 1 203 . 1 1 21 21 ILE CA C 13 61.968 0.087 . 1 . . . A 527 ILE CA . 17638 1 204 . 1 1 21 21 ILE CB C 13 38.781 0.403 . 1 . . . A 527 ILE CB . 17638 1 205 . 1 1 21 21 ILE CG1 C 13 27.871 0.083 . 1 . . . A 527 ILE CG1 . 17638 1 206 . 1 1 21 21 ILE N N 15 118.402 0.278 . 1 . . . A 527 ILE N . 17638 1 207 . 1 1 22 22 GLY H H 1 8.181 0.029 . 1 . . . A 528 GLY H . 17638 1 208 . 1 1 22 22 GLY HA2 H 1 3.920 0.007 . 2 . . . . 528 Gly QA . 17638 1 209 . 1 1 22 22 GLY HA3 H 1 3.920 0.007 . 2 . . . . 528 Gly QA . 17638 1 210 . 1 1 22 22 GLY CA C 13 45.851 0.036 . 1 . . . A 528 GLY CA . 17638 1 211 . 1 1 22 22 GLY N N 15 109.880 0.279 . 1 . . . A 528 GLY N . 17638 1 212 . 1 1 23 23 LEU H H 1 8.168 0.032 . 1 . . . A 529 LEU H . 17638 1 213 . 1 1 23 23 LEU HA H 1 4.188 0.015 . 1 . . . A 529 LEU HA . 17638 1 214 . 1 1 23 23 LEU HB2 H 1 1.572 0.009 . 2 . . . . 529 Leu HB2 . 17638 1 215 . 1 1 23 23 LEU HD11 H 1 0.830 0.018 . 2 . . . . 529 Leu QQD . 17638 1 216 . 1 1 23 23 LEU HD12 H 1 0.830 0.018 . 2 . . . . 529 Leu QQD . 17638 1 217 . 1 1 23 23 LEU HD13 H 1 0.830 0.018 . 2 . . . . 529 Leu QQD . 17638 1 218 . 1 1 23 23 LEU HD21 H 1 0.830 0.018 . 2 . . . . 529 Leu QQD . 17638 1 219 . 1 1 23 23 LEU HD22 H 1 0.830 0.018 . 2 . . . . 529 Leu QQD . 17638 1 220 . 1 1 23 23 LEU HD23 H 1 0.830 0.018 . 2 . . . . 529 Leu QQD . 17638 1 221 . 1 1 23 23 LEU CA C 13 55.459 0.100 . 1 . . . A 529 LEU CA . 17638 1 222 . 1 1 23 23 LEU CB C 13 42.475 0.222 . 1 . . . A 529 LEU CB . 17638 1 223 . 1 1 23 23 LEU N N 15 119.616 0.292 . 1 . . . A 529 LEU N . 17638 1 224 . 1 1 24 24 ALA H H 1 8.137 0.030 . 1 . . . A 530 ALA H . 17638 1 225 . 1 1 24 24 ALA HA H 1 4.008 0.031 . 1 . . . A 530 ALA HA . 17638 1 226 . 1 1 24 24 ALA HB1 H 1 1.366 0.004 . 1 . . . . 530 Ala HB2 . 17638 1 227 . 1 1 24 24 ALA HB2 H 1 1.366 0.004 . 1 . . . . 530 Ala HB2 . 17638 1 228 . 1 1 24 24 ALA HB3 H 1 1.366 0.004 . 1 . . . . 530 Ala HB2 . 17638 1 229 . 1 1 24 24 ALA CA C 13 53.894 0.060 . 1 . . . A 530 ALA CA . 17638 1 230 . 1 1 24 24 ALA CB C 13 19.147 0.244 . 1 . . . A 530 ALA CB . 17638 1 231 . 1 1 24 24 ALA N N 15 120.798 0.307 . 1 . . . A 530 ALA N . 17638 1 232 . 1 1 25 25 TRP H H 1 7.481 0.026 . 1 . . . A 531 TRP H . 17638 1 233 . 1 1 25 25 TRP HA H 1 4.478 0.009 . 1 . . . A 531 TRP HA . 17638 1 234 . 1 1 25 25 TRP HB2 H 1 3.375 0.021 . 2 . . . . 531 Trp HB2 . 17638 1 235 . 1 1 25 25 TRP HB3 H 1 3.223 0.027 . 2 . . . . 531 Trp HB3 . 17638 1 236 . 1 1 25 25 TRP HD1 H 1 7.334 0.009 . 1 . . . . 531 Trp HD1 . 17638 1 237 . 1 1 25 25 TRP HE1 H 1 10.381 0.002 . 1 . . . . 531 Trp HE1 . 17638 1 238 . 1 1 25 25 TRP HE3 H 1 7.476 0.012 . 1 . . . . 531 Trp HE3 . 17638 1 239 . 1 1 25 25 TRP HZ2 H 1 7.408 0.009 . 1 . . . . 531 Trp HZ2 . 17638 1 240 . 1 1 25 25 TRP HZ3 H 1 6.916 0.014 . 1 . . . . 531 Trp HZ3 . 17638 1 241 . 1 1 25 25 TRP HH2 H 1 7.046 0.013 . 1 . . . . 531 Trp HH2 . 17638 1 242 . 1 1 25 25 TRP CA C 13 56.503 0.088 . 1 . . . A 531 TRP CA . 17638 1 243 . 1 1 25 25 TRP CB C 13 29.814 0.007 . 1 . . . A 531 TRP CB . 17638 1 244 . 1 1 25 25 TRP CD1 C 13 127.054 0.067 . 1 . . . A 531 TRP CD1 . 17638 1 245 . 1 1 25 25 TRP CE3 C 13 121.492 0.235 . 1 . . . A 531 TRP CE3 . 17638 1 246 . 1 1 25 25 TRP CZ2 C 13 114.619 0.086 . 1 . . . A 531 TRP CZ2 . 17638 1 247 . 1 1 25 25 TRP CZ3 C 13 120.971 0.006 . 1 . . . A 531 TRP CZ3 . 17638 1 248 . 1 1 25 25 TRP CH2 C 13 124.139 0.035 . 1 . . . A 531 TRP CH2 . 17638 1 249 . 1 1 25 25 TRP N N 15 115.166 0.328 . 1 . . . A 531 TRP N . 17638 1 250 . 1 1 26 26 ILE H H 1 7.282 0.025 . 1 . . . A 532 ILE H . 17638 1 251 . 1 1 26 26 ILE HA H 1 3.899 0.026 . 1 . . . A 532 ILE HA . 17638 1 252 . 1 1 26 26 ILE HB H 1 1.697 0.000 . 1 . . . A 532 ILE HB . 17638 1 253 . 1 1 26 26 ILE HG12 H 1 1.409 0.000 . 2 . . . . 532 Ile HG12 . 17638 1 254 . 1 1 26 26 ILE HG21 H 1 0.806 0.013 . 1 . . . . 532 Ile QG2 . 17638 1 255 . 1 1 26 26 ILE HG22 H 1 0.806 0.013 . 1 . . . . 532 Ile QG2 . 17638 1 256 . 1 1 26 26 ILE HG23 H 1 0.806 0.013 . 1 . . . . 532 Ile QG2 . 17638 1 257 . 1 1 26 26 ILE HD11 H 1 0.716 0.125 . 1 . . . . 532 Ile QD1 . 17638 1 258 . 1 1 26 26 ILE HD12 H 1 0.716 0.125 . 1 . . . . 532 Ile QD1 . 17638 1 259 . 1 1 26 26 ILE HD13 H 1 0.716 0.125 . 1 . . . . 532 Ile QD1 . 17638 1 260 . 1 1 26 26 ILE CA C 13 61.736 0.047 . 1 . . . A 532 ILE CA . 17638 1 261 . 1 1 26 26 ILE N N 15 121.710 0.242 . 1 . . . A 532 ILE N . 17638 1 262 . 1 1 27 27 PRO HA H 1 4.258 0.005 . 1 . . . A 533 PRO HA . 17638 1 263 . 1 1 27 27 PRO HB2 H 1 2.176 0.000 . 2 . . . . 533 Pro HB2 . 17638 1 264 . 1 1 27 27 PRO HG2 H 1 1.928 0.000 . 2 . . . . 533 Pro QG . 17638 1 265 . 1 1 27 27 PRO HG3 H 1 1.928 0.000 . 2 . . . . 533 Pro QG . 17638 1 266 . 1 1 27 27 PRO CA C 13 64.199 0.025 . 1 . . . A 533 PRO CA . 17638 1 267 . 1 1 28 28 TYR H H 1 7.935 0.038 . 1 . . . A 534 TYR H . 17638 1 268 . 1 1 28 28 TYR HA H 1 4.072 0.022 . 1 . . . A 534 TYR HA . 17638 1 269 . 1 1 28 28 TYR HB2 H 1 2.916 0.016 . 2 . . . . 534 Tyr HB2 . 17638 1 270 . 1 1 28 28 TYR HD1 H 1 6.858 0.004 . 3 . . . . 534 Tyr HD# . 17638 1 271 . 1 1 28 28 TYR HD2 H 1 6.858 0.004 . 3 . . . . 534 Tyr HD# . 17638 1 272 . 1 1 28 28 TYR HE1 H 1 6.780 0.030 . 3 . . . . 534 Tyr QE . 17638 1 273 . 1 1 28 28 TYR HE2 H 1 6.780 0.030 . 3 . . . . 534 Tyr QE . 17638 1 274 . 1 1 28 28 TYR CA C 13 60.802 0.000 . 1 . . . A 534 TYR CA . 17638 1 275 . 1 1 28 28 TYR CD2 C 13 132.935 0.044 . 3 . . . A 534 TYR CD2 . 17638 1 276 . 1 1 28 28 TYR CE2 C 13 118.233 0.016 . 3 . . . A 534 TYR CE2 . 17638 1 277 . 1 1 28 28 TYR N N 15 115.671 0.283 . 1 . . . A 534 TYR N . 17638 1 278 . 1 1 29 29 PHE H H 1 8.186 0.201 . 1 . . . A 535 PHE H . 17638 1 279 . 1 1 29 29 PHE HA H 1 4.403 0.111 . 1 . . . A 535 PHE HA . 17638 1 280 . 1 1 29 29 PHE HB2 H 1 2.902 0.000 . 2 . . . . 535 Phe HB2 . 17638 1 281 . 1 1 29 29 PHE HB3 H 1 2.940 0.000 . 2 . . . . 535 Phe HB3 . 17638 1 282 . 1 1 29 29 PHE HD1 H 1 7.248 0.012 . 3 . . . . 535 Phe HD# . 17638 1 283 . 1 1 29 29 PHE HD2 H 1 7.248 0.012 . 3 . . . . 535 Phe HD# . 17638 1 284 . 1 1 29 29 PHE HZ H 1 7.115 0.008 . 1 . . . A 535 PHE HZ . 17638 1 285 . 1 1 29 29 PHE CA C 13 58.756 0.095 . 1 . . . A 535 PHE CA . 17638 1 286 . 1 1 29 29 PHE CD1 C 13 131.132 0.067 . 3 . . . A 535 PHE CD1 . 17638 1 287 . 1 1 29 29 PHE CZ C 13 129.351 0.095 . 1 . . . A 535 PHE CZ . 17638 1 288 . 1 1 30 30 GLY H H 1 7.977 0.023 . 1 . . . A 536 GLY H . 17638 1 289 . 1 1 30 30 GLY HA2 H 1 3.612 0.003 . 2 . . . . 536 Gly QA . 17638 1 290 . 1 1 30 30 GLY HA3 H 1 3.612 0.003 . 2 . . . . 536 Gly QA . 17638 1 291 . 1 1 30 30 GLY CA C 13 46.913 0.000 . 1 . . . A 536 GLY CA . 17638 1 292 . 1 1 30 30 GLY N N 15 107.210 0.243 . 1 . . . A 536 GLY N . 17638 1 293 . 1 1 31 31 PRO HA H 1 4.332 0.003 . 1 . . . A 537 PRO HA . 17638 1 294 . 1 1 31 31 PRO HB2 H 1 2.313 0.007 . 2 . . . . 537 Pro HB2 . 17638 1 295 . 1 1 31 31 PRO HG2 H 1 1.918 0.022 . 2 . . . . 537 Pro QG . 17638 1 296 . 1 1 31 31 PRO HG3 H 1 1.918 0.022 . 2 . . . . 537 Pro QG . 17638 1 297 . 1 1 31 31 PRO CA C 13 64.489 0.128 . 1 . . . A 537 PRO CA . 17638 1 298 . 1 1 31 31 PRO CB C 13 32.000 0.000 . 1 . . . A 537 PRO CB . 17638 1 299 . 1 1 32 32 ALA H H 1 7.957 0.031 . 1 . . . A 538 ALA H . 17638 1 300 . 1 1 32 32 ALA HA H 1 4.217 0.006 . 1 . . . A 538 ALA HA . 17638 1 301 . 1 1 32 32 ALA HB1 H 1 1.404 0.018 . 1 . . . . 538 Ala HB2 . 17638 1 302 . 1 1 32 32 ALA HB2 H 1 1.404 0.018 . 1 . . . . 538 Ala HB2 . 17638 1 303 . 1 1 32 32 ALA HB3 H 1 1.404 0.018 . 1 . . . . 538 Ala HB2 . 17638 1 304 . 1 1 32 32 ALA CA C 13 53.829 0.048 . 1 . . . A 538 ALA CA . 17638 1 305 . 1 1 32 32 ALA CB C 13 19.177 0.291 . 1 . . . A 538 ALA CB . 17638 1 306 . 1 1 32 32 ALA N N 15 120.906 0.302 . 1 . . . A 538 ALA N . 17638 1 307 . 1 1 33 33 ALA H H 1 8.139 0.035 . 1 . . . A 539 ALA H . 17638 1 308 . 1 1 33 33 ALA HA H 1 4.077 0.007 . 1 . . . A 539 ALA HA . 17638 1 309 . 1 1 33 33 ALA HB1 H 1 1.365 0.013 . 1 . . . . 539 Ala HB2 . 17638 1 310 . 1 1 33 33 ALA HB2 H 1 1.365 0.013 . 1 . . . . 539 Ala HB2 . 17638 1 311 . 1 1 33 33 ALA HB3 H 1 1.365 0.013 . 1 . . . . 539 Ala HB2 . 17638 1 312 . 1 1 33 33 ALA CA C 13 53.882 0.049 . 1 . . . A 539 ALA CA . 17638 1 313 . 1 1 33 33 ALA CB C 13 19.360 0.386 . 1 . . . A 539 ALA CB . 17638 1 314 . 1 1 33 33 ALA N N 15 120.550 0.307 . 1 . . . A 539 ALA N . 17638 1 315 . 1 1 34 34 GLU H H 1 8.105 0.040 . 1 . . . A 540 GLU H . 17638 1 316 . 1 1 34 34 GLU HA H 1 4.083 0.008 . 1 . . . A 540 GLU HA . 17638 1 317 . 1 1 34 34 GLU HB2 H 1 2.035 0.020 . 2 . . . . 540 Glu HB2 . 17638 1 318 . 1 1 34 34 GLU HG2 H 1 2.312 0.010 . 2 . . . . 540 Glu QG . 17638 1 319 . 1 1 34 34 GLU HG3 H 1 2.312 0.010 . 2 . . . . 540 Glu QG . 17638 1 320 . 1 1 34 34 GLU CA C 13 58.411 0.103 . 1 . . . A 540 GLU CA . 17638 1 321 . 1 1 34 34 GLU CB C 13 29.460 0.087 . 1 . . . A 540 GLU CB . 17638 1 322 . 1 1 34 34 GLU CG C 13 35.548 0.000 . 1 . . . A 540 GLU CG . 17638 1 323 . 1 1 34 34 GLU N N 15 117.055 0.327 . 1 . . . A 540 GLU N . 17638 1 324 . 1 1 35 35 GLY H H 1 8.142 0.027 . 1 . . . A 541 GLY H . 17638 1 325 . 1 1 35 35 GLY HA2 H 1 3.914 0.034 . 2 . . . . 541 Gly QA . 17638 1 326 . 1 1 35 35 GLY HA3 H 1 3.914 0.034 . 2 . . . . 541 Gly QA . 17638 1 327 . 1 1 35 35 GLY CA C 13 46.338 0.024 . 1 . . . A 541 GLY CA . 17638 1 328 . 1 1 35 35 GLY N N 15 106.976 0.288 . 1 . . . A 541 GLY N . 17638 1 329 . 1 1 36 36 ILE H H 1 7.787 0.026 . 1 . . . A 542 ILE H . 17638 1 330 . 1 1 36 36 ILE HA H 1 3.965 0.003 . 1 . . . A 542 ILE HA . 17638 1 331 . 1 1 36 36 ILE HB H 1 1.849 0.009 . 1 . . . A 542 ILE HB . 17638 1 332 . 1 1 36 36 ILE HG12 H 1 1.526 0.000 . 2 . . . . 542 Ile HG12 . 17638 1 333 . 1 1 36 36 ILE HG13 H 1 1.362 0.002 . 2 . . . . 542 Ile HG13 . 17638 1 334 . 1 1 36 36 ILE HG21 H 1 1.083 0.000 . 1 . . . . 542 Ile QG2 . 17638 1 335 . 1 1 36 36 ILE HG22 H 1 1.083 0.000 . 1 . . . . 542 Ile QG2 . 17638 1 336 . 1 1 36 36 ILE HG23 H 1 1.083 0.000 . 1 . . . . 542 Ile QG2 . 17638 1 337 . 1 1 36 36 ILE HD11 H 1 0.813 0.015 . 1 . . . . 542 Ile QD1 . 17638 1 338 . 1 1 36 36 ILE HD12 H 1 0.813 0.015 . 1 . . . . 542 Ile QD1 . 17638 1 339 . 1 1 36 36 ILE HD13 H 1 0.813 0.015 . 1 . . . . 542 Ile QD1 . 17638 1 340 . 1 1 36 36 ILE CA C 13 62.756 0.254 . 1 . . . A 542 ILE CA . 17638 1 341 . 1 1 36 36 ILE CB C 13 38.501 0.031 . 1 . . . A 542 ILE CB . 17638 1 342 . 1 1 36 36 ILE N N 15 119.923 0.273 . 1 . . . A 542 ILE N . 17638 1 343 . 1 1 37 37 TYR H H 1 8.102 0.036 . 1 . . . A 543 TYR H . 17638 1 344 . 1 1 37 37 TYR HA H 1 4.361 0.057 . 1 . . . A 543 TYR HA . 17638 1 345 . 1 1 37 37 TYR HB2 H 1 3.061 0.035 . 2 . . . . 543 Tyr HB2 . 17638 1 346 . 1 1 37 37 TYR HD1 H 1 7.044 0.015 . 3 . . . . 543 Tyr HD# . 17638 1 347 . 1 1 37 37 TYR HD2 H 1 7.044 0.015 . 3 . . . . 543 Tyr HD# . 17638 1 348 . 1 1 37 37 TYR HE1 H 1 6.774 0.014 . 3 . . . . 543 Tyr QE . 17638 1 349 . 1 1 37 37 TYR HE2 H 1 6.774 0.014 . 3 . . . . 543 Tyr QE . 17638 1 350 . 1 1 37 37 TYR CA C 13 59.915 0.074 . 1 . . . A 543 TYR CA . 17638 1 351 . 1 1 37 37 TYR CB C 13 38.681 0.116 . 1 . . . A 543 TYR CB . 17638 1 352 . 1 1 37 37 TYR CD2 C 13 132.997 0.119 . 3 . . . A 543 TYR CD2 . 17638 1 353 . 1 1 37 37 TYR CE2 C 13 118.361 0.141 . 3 . . . A 543 TYR CE2 . 17638 1 354 . 1 1 37 37 TYR N N 15 122.099 0.335 . 1 . . . A 543 TYR N . 17638 1 355 . 1 1 38 38 ILE H H 1 8.135 0.036 . 1 . . . A 544 ILE H . 17638 1 356 . 1 1 38 38 ILE HA H 1 3.915 0.217 . 1 . . . A 544 ILE HA . 17638 1 357 . 1 1 38 38 ILE HB H 1 1.915 0.006 . 1 . . . A 544 ILE HB . 17638 1 358 . 1 1 38 38 ILE HG12 H 1 1.594 0.017 . 2 . . . . 544 Ile HG12 . 17638 1 359 . 1 1 38 38 ILE HG13 H 1 1.256 0.016 . 2 . . . . 544 Ile HG13 . 17638 1 360 . 1 1 38 38 ILE HD11 H 1 0.849 0.016 . 1 . . . . 544 Ile QD1 . 17638 1 361 . 1 1 38 38 ILE HD12 H 1 0.849 0.016 . 1 . . . . 544 Ile QD1 . 17638 1 362 . 1 1 38 38 ILE HD13 H 1 0.849 0.016 . 1 . . . . 544 Ile QD1 . 17638 1 363 . 1 1 38 38 ILE CA C 13 63.016 0.043 . 1 . . . A 544 ILE CA . 17638 1 364 . 1 1 38 38 ILE CB C 13 37.894 0.060 . 1 . . . A 544 ILE CB . 17638 1 365 . 1 1 38 38 ILE CG1 C 13 28.216 0.020 . 1 . . . A 544 ILE CG1 . 17638 1 366 . 1 1 38 38 ILE N N 15 119.747 0.293 . 1 . . . A 544 ILE N . 17638 1 367 . 1 1 39 39 GLU H H 1 8.253 0.046 . 1 . . . A 545 GLU H . 17638 1 368 . 1 1 39 39 GLU HA H 1 4.042 0.010 . 1 . . . A 545 GLU HA . 17638 1 369 . 1 1 39 39 GLU HB2 H 1 2.037 0.029 . 2 . . . . 545 Glu HB2 . 17638 1 370 . 1 1 39 39 GLU HG2 H 1 2.322 0.020 . 2 . . . . 545 Glu QG . 17638 1 371 . 1 1 39 39 GLU HG3 H 1 2.322 0.020 . 2 . . . . 545 Glu QG . 17638 1 372 . 1 1 39 39 GLU CA C 13 58.666 0.062 . 1 . . . A 545 GLU CA . 17638 1 373 . 1 1 39 39 GLU CB C 13 29.338 0.061 . 1 . . . A 545 GLU CB . 17638 1 374 . 1 1 39 39 GLU CG C 13 35.535 0.065 . 1 . . . A 545 GLU CG . 17638 1 375 . 1 1 39 39 GLU N N 15 120.770 0.310 . 1 . . . A 545 GLU N . 17638 1 376 . 1 1 40 40 GLY H H 1 8.041 0.029 . 1 . . . A 546 GLY H . 17638 1 377 . 1 1 40 40 GLY HA2 H 1 3.833 0.011 . 2 . . . . 546 Gly QA . 17638 1 378 . 1 1 40 40 GLY HA3 H 1 3.833 0.011 . 2 . . . . 546 Gly QA . 17638 1 379 . 1 1 40 40 GLY CA C 13 46.273 0.024 . 1 . . . A 546 GLY CA . 17638 1 380 . 1 1 40 40 GLY N N 15 107.062 0.264 . 1 . . . A 546 GLY N . 17638 1 381 . 1 1 41 41 LEU H H 1 7.830 0.031 . 1 . . . A 547 LEU H . 17638 1 382 . 1 1 41 41 LEU HA H 1 4.256 0.031 . 1 . . . A 547 LEU HA . 17638 1 383 . 1 1 41 41 LEU HB2 H 1 1.586 0.019 . 2 . . . . 547 Leu HB2 . 17638 1 384 . 1 1 41 41 LEU HG H 1 1.588 0.000 . 1 . . . A 547 LEU HG . 17638 1 385 . 1 1 41 41 LEU HD11 H 1 0.843 0.021 . 2 . . . . 547 Leu QQD . 17638 1 386 . 1 1 41 41 LEU HD12 H 1 0.843 0.021 . 2 . . . . 547 Leu QQD . 17638 1 387 . 1 1 41 41 LEU HD13 H 1 0.843 0.021 . 2 . . . . 547 Leu QQD . 17638 1 388 . 1 1 41 41 LEU HD21 H 1 0.843 0.021 . 2 . . . . 547 Leu QQD . 17638 1 389 . 1 1 41 41 LEU HD22 H 1 0.843 0.021 . 2 . . . . 547 Leu QQD . 17638 1 390 . 1 1 41 41 LEU HD23 H 1 0.843 0.021 . 2 . . . . 547 Leu QQD . 17638 1 391 . 1 1 41 41 LEU CA C 13 56.456 0.008 . 1 . . . A 547 LEU CA . 17638 1 392 . 1 1 41 41 LEU CB C 13 42.692 0.029 . 1 . . . A 547 LEU CB . 17638 1 393 . 1 1 41 41 LEU N N 15 120.564 0.307 . 1 . . . A 547 LEU N . 17638 1 394 . 1 1 42 42 MET H H 1 7.945 0.032 . 1 . . . A 548 MET H . 17638 1 395 . 1 1 42 42 MET HA H 1 4.280 0.021 . 1 . . . A 548 MET HA . 17638 1 396 . 1 1 42 42 MET HB2 H 1 1.967 0.015 . 2 . . . . 548 Met HB2 . 17638 1 397 . 1 1 42 42 MET HG2 H 1 2.492 0.046 . 2 . . . . 548 Met HG2 . 17638 1 398 . 1 1 42 42 MET HG3 H 1 2.413 0.010 . 2 . . . . 548 Met HG3 . 17638 1 399 . 1 1 42 42 MET HE1 H 1 2.003 0.007 . 1 . . . . 548 Met QE . 17638 1 400 . 1 1 42 42 MET HE2 H 1 2.003 0.007 . 1 . . . . 548 Met QE . 17638 1 401 . 1 1 42 42 MET HE3 H 1 2.003 0.007 . 1 . . . . 548 Met QE . 17638 1 402 . 1 1 42 42 MET CA C 13 56.185 0.014 . 1 . . . A 548 MET CA . 17638 1 403 . 1 1 42 42 MET CB C 13 32.407 0.127 . 1 . . . A 548 MET CB . 17638 1 404 . 1 1 42 42 MET CG C 13 32.562 0.060 . 1 . . . A 548 MET CG . 17638 1 405 . 1 1 42 42 MET CE C 13 17.202 0.035 . 1 . . . A 548 MET CE . 17638 1 406 . 1 1 42 42 MET N N 15 115.645 0.321 . 1 . . . A 548 MET N . 17638 1 407 . 1 1 43 43 HIS H H 1 8.056 0.033 . 1 . . . A 549 HIS H . 17638 1 408 . 1 1 43 43 HIS HA H 1 4.299 0.000 . 1 . . . A 549 HIS HA . 17638 1 409 . 1 1 43 43 HIS HB2 H 1 3.179 0.054 . 2 . . . . 549 His HB2 . 17638 1 410 . 1 1 43 43 HIS HB3 H 1 3.162 0.002 . 2 . . . . 549 His HB3 . 17638 1 411 . 1 1 43 43 HIS HD2 H 1 7.295 0.004 . 1 . . . . 549 His HD2 . 17638 1 412 . 1 1 43 43 HIS HE1 H 1 7.916 0.635 . 1 . . . . 549 His HE1 . 17638 1 413 . 1 1 43 43 HIS CA C 13 55.951 0.003 . 1 . . . A 549 HIS CA . 17638 1 414 . 1 1 43 43 HIS CB C 13 29.265 0.092 . 1 . . . A 549 HIS CB . 17638 1 415 . 1 1 43 43 HIS CD2 C 13 120.171 0.108 . 1 . . . A 549 HIS CD2 . 17638 1 416 . 1 1 43 43 HIS CE1 C 13 136.274 0.278 . 1 . . . A 549 HIS CE1 . 17638 1 417 . 1 1 43 43 HIS N N 15 116.850 0.288 . 1 . . . A 549 HIS N . 17638 1 418 . 1 1 44 44 ASN H H 1 8.251 0.033 . 1 . . . A 550 ASN H . 17638 1 419 . 1 1 44 44 ASN HA H 1 4.686 0.025 . 1 . . . A 550 ASN HA . 17638 1 420 . 1 1 44 44 ASN HB2 H 1 2.820 0.013 . 2 . . . . 550 Asn HB2 . 17638 1 421 . 1 1 44 44 ASN HD21 H 1 7.654 0.000 . 2 . . . . 550 Asn HD21 . 17638 1 422 . 1 1 44 44 ASN HD22 H 1 6.957 0.003 . 2 . . . . 550 Asn HD22 . 17638 1 423 . 1 1 44 44 ASN CA C 13 53.703 0.020 . 1 . . . A 550 ASN CA . 17638 1 424 . 1 1 44 44 ASN CB C 13 39.012 0.087 . 1 . . . A 550 ASN CB . 17638 1 425 . 1 1 44 44 ASN N N 15 118.729 0.311 . 1 . . . A 550 ASN N . 17638 1 426 . 1 1 45 45 GLN H H 1 8.404 0.033 . 1 . . . A 551 GLN H . 17638 1 427 . 1 1 45 45 GLN HA H 1 4.305 0.009 . 1 . . . A 551 GLN HA . 17638 1 428 . 1 1 45 45 GLN HB2 H 1 1.947 0.000 . 2 . . . . 551 Gln HB2 . 17638 1 429 . 1 1 45 45 GLN HB3 H 1 2.021 0.000 . 2 . . . . 551 Gln HB3 . 17638 1 430 . 1 1 45 45 GLN HG2 H 1 2.331 0.020 . 2 . . . . 551 Gln QG . 17638 1 431 . 1 1 45 45 GLN HG3 H 1 2.331 0.020 . 2 . . . . 551 Gln QG . 17638 1 432 . 1 1 45 45 GLN HE21 H 1 7.479 0.000 . 2 . . . . 551 Gln HE21 . 17638 1 433 . 1 1 45 45 GLN HE22 H 1 6.784 0.000 . 2 . . . . 551 Gln HE22 . 17638 1 434 . 1 1 45 45 GLN CA C 13 56.486 0.071 . 1 . . . A 551 GLN CA . 17638 1 435 . 1 1 45 45 GLN CB C 13 29.224 0.070 . 1 . . . A 551 GLN CB . 17638 1 436 . 1 1 45 45 GLN CG C 13 33.794 0.110 . 1 . . . A 551 GLN CG . 17638 1 437 . 1 1 45 45 GLN N N 15 120.189 0.325 . 1 . . . A 551 GLN N . 17638 1 438 . 1 1 46 46 ASP H H 1 8.255 0.033 . 1 . . . A 552 ASP H . 17638 1 439 . 1 1 46 46 ASP HA H 1 4.537 0.008 . 1 . . . A 552 ASP HA . 17638 1 440 . 1 1 46 46 ASP HB2 H 1 2.186 0.364 . 2 . . . . 552 Asp HB2 . 17638 1 441 . 1 1 46 46 ASP CA C 13 55.230 0.017 . 1 . . . A 552 ASP CA . 17638 1 442 . 1 1 46 46 ASP CB C 13 41.088 0.066 . 1 . . . A 552 ASP CB . 17638 1 443 . 1 1 46 46 ASP N N 15 119.802 0.325 . 1 . . . A 552 ASP N . 17638 1 444 . 1 1 47 47 GLY H H 1 8.196 0.027 . 1 . . . A 553 GLY H . 17638 1 445 . 1 1 47 47 GLY HA2 H 1 3.911 0.001 . 2 . . . . 553 Gly QA . 17638 1 446 . 1 1 47 47 GLY HA3 H 1 3.911 0.001 . 2 . . . . 553 Gly QA . 17638 1 447 . 1 1 47 47 GLY CA C 13 45.821 0.007 . 1 . . . A 553 GLY CA . 17638 1 448 . 1 1 47 47 GLY N N 15 108.145 0.275 . 1 . . . A 553 GLY N . 17638 1 449 . 1 1 48 48 LEU H H 1 8.162 0.029 . 1 . . . A 554 LEU H . 17638 1 450 . 1 1 48 48 LEU HA H 1 4.254 0.019 . 1 . . . A 554 LEU HA . 17638 1 451 . 1 1 48 48 LEU HB2 H 1 1.686 0.030 . 2 . . . . 554 Leu HB2 . 17638 1 452 . 1 1 48 48 LEU HG H 1 1.606 0.010 . 1 . . . A 554 LEU HG . 17638 1 453 . 1 1 48 48 LEU HD11 H 1 0.855 0.011 . 2 . . . . 554 Leu QQD . 17638 1 454 . 1 1 48 48 LEU HD12 H 1 0.855 0.011 . 2 . . . . 554 Leu QQD . 17638 1 455 . 1 1 48 48 LEU HD13 H 1 0.855 0.011 . 2 . . . . 554 Leu QQD . 17638 1 456 . 1 1 48 48 LEU HD21 H 1 0.855 0.011 . 2 . . . . 554 Leu QQD . 17638 1 457 . 1 1 48 48 LEU HD22 H 1 0.855 0.011 . 2 . . . . 554 Leu QQD . 17638 1 458 . 1 1 48 48 LEU HD23 H 1 0.855 0.011 . 2 . . . . 554 Leu QQD . 17638 1 459 . 1 1 48 48 LEU CA C 13 56.388 0.117 . 1 . . . A 554 LEU CA . 17638 1 460 . 1 1 48 48 LEU CB C 13 42.671 0.116 . 1 . . . A 554 LEU CB . 17638 1 461 . 1 1 48 48 LEU N N 15 121.767 0.275 . 1 . . . A 554 LEU N . 17638 1 462 . 1 1 49 49 ILE H H 1 8.049 0.041 . 1 . . . A 555 ILE H . 17638 1 463 . 1 1 49 49 ILE HA H 1 4.027 0.019 . 1 . . . A 555 ILE HA . 17638 1 464 . 1 1 49 49 ILE HB H 1 1.894 0.010 . 1 . . . A 555 ILE HB . 17638 1 465 . 1 1 49 49 ILE HG12 H 1 1.537 0.000 . 2 . . . . 555 Ile HG12 . 17638 1 466 . 1 1 49 49 ILE HG13 H 1 1.150 0.017 . 2 . . . . 555 Ile HG13 . 17638 1 467 . 1 1 49 49 ILE HD11 H 1 0.845 0.013 . 1 . . . . 555 Ile QD1 . 17638 1 468 . 1 1 49 49 ILE HD12 H 1 0.845 0.013 . 1 . . . . 555 Ile QD1 . 17638 1 469 . 1 1 49 49 ILE HD13 H 1 0.845 0.013 . 1 . . . . 555 Ile QD1 . 17638 1 470 . 1 1 49 49 ILE CA C 13 62.043 0.097 . 1 . . . A 555 ILE CA . 17638 1 471 . 1 1 49 49 ILE CB C 13 38.210 0.088 . 1 . . . A 555 ILE CB . 17638 1 472 . 1 1 49 49 ILE N N 15 117.672 0.379 . 1 . . . A 555 ILE N . 17638 1 473 . 1 1 50 50 CYS H H 1 8.285 0.043 . 1 . . . A 556 CYS H . 17638 1 474 . 1 1 50 50 CYS HA H 1 4.539 0.004 . 1 . . . A 556 CYS HA . 17638 1 475 . 1 1 50 50 CYS HB2 H 1 2.930 0.016 . 2 . . . . 556 Cys HB2 . 17638 1 476 . 1 1 50 50 CYS HB3 H 1 3.144 0.011 . 2 . . . . 556 Cys HB3 . 17638 1 477 . 1 1 50 50 CYS CA C 13 56.069 0.198 . 1 . . . A 556 CYS CA . 17638 1 478 . 1 1 50 50 CYS CB C 13 41.071 0.017 . 1 . . . A 556 CYS CB . 17638 1 479 . 1 1 50 50 CYS N N 15 119.628 0.289 . 1 . . . A 556 CYS N . 17638 1 480 . 1 1 51 51 GLY H H 1 8.196 0.033 . 1 . . . A 557 GLY H . 17638 1 481 . 1 1 51 51 GLY HA2 H 1 3.894 0.020 . 2 . . . . 557 Gly QA . 17638 1 482 . 1 1 51 51 GLY HA3 H 1 3.894 0.020 . 2 . . . . 557 Gly QA . 17638 1 483 . 1 1 51 51 GLY CA C 13 45.823 0.139 . 1 . . . A 557 GLY CA . 17638 1 484 . 1 1 51 51 GLY N N 15 108.767 0.299 . 1 . . . A 557 GLY N . 17638 1 485 . 1 1 52 52 LEU H H 1 7.902 0.025 . 1 . . . A 558 LEU H . 17638 1 486 . 1 1 52 52 LEU HA H 1 4.325 0.013 . 1 . . . A 558 LEU HA . 17638 1 487 . 1 1 52 52 LEU HB2 H 1 1.683 0.019 . 2 . . . . 558 Leu HB2 . 17638 1 488 . 1 1 52 52 LEU HG H 1 1.573 0.008 . 1 . . . A 558 LEU HG . 17638 1 489 . 1 1 52 52 LEU HD11 H 1 0.845 0.014 . 2 . . . . 558 Leu QQD . 17638 1 490 . 1 1 52 52 LEU HD12 H 1 0.845 0.014 . 2 . . . . 558 Leu QQD . 17638 1 491 . 1 1 52 52 LEU HD13 H 1 0.845 0.014 . 2 . . . . 558 Leu QQD . 17638 1 492 . 1 1 52 52 LEU HD21 H 1 0.845 0.014 . 2 . . . . 558 Leu QQD . 17638 1 493 . 1 1 52 52 LEU HD22 H 1 0.845 0.014 . 2 . . . . 558 Leu QQD . 17638 1 494 . 1 1 52 52 LEU HD23 H 1 0.845 0.014 . 2 . . . . 558 Leu QQD . 17638 1 495 . 1 1 52 52 LEU CA C 13 55.658 0.183 . 1 . . . A 558 LEU CA . 17638 1 496 . 1 1 52 52 LEU CB C 13 42.719 0.036 . 1 . . . A 558 LEU CB . 17638 1 497 . 1 1 52 52 LEU N N 15 120.550 0.276 . 1 . . . A 558 LEU N . 17638 1 498 . 1 1 53 53 ARG H H 1 8.073 0.031 . 1 . . . A 559 ARG H . 17638 1 499 . 1 1 53 53 ARG HA H 1 4.339 0.011 . 1 . . . A 559 ARG HA . 17638 1 500 . 1 1 53 53 ARG HB2 H 1 1.897 0.018 . 2 . . . . 559 Arg HB2 . 17638 1 501 . 1 1 53 53 ARG HG2 H 1 1.669 0.009 . 2 . . . . 559 Arg HG2 . 17638 1 502 . 1 1 53 53 ARG HG3 H 1 1.639 0.011 . 2 . . . . 559 Arg HG3 . 17638 1 503 . 1 1 53 53 ARG HD2 H 1 3.157 0.011 . 2 . . . . 559 Arg HD# . 17638 1 504 . 1 1 53 53 ARG HD3 H 1 3.157 0.011 . 2 . . . . 559 Arg HD# . 17638 1 505 . 1 1 53 53 ARG HH11 H 1 7.360 0.000 . 2 . . . . 559 Arg HH11 . 17638 1 506 . 1 1 53 53 ARG HH21 H 1 6.778 0.000 . 2 . . . . 559 Arg HH21 . 17638 1 507 . 1 1 53 53 ARG CA C 13 55.843 0.093 . 1 . . . A 559 ARG CA . 17638 1 508 . 1 1 53 53 ARG CB C 13 31.135 0.177 . 1 . . . A 559 ARG CB . 17638 1 509 . 1 1 53 53 ARG CG C 13 27.147 0.048 . 1 . . . A 559 ARG CG . 17638 1 510 . 1 1 53 53 ARG CD C 13 43.504 0.071 . 1 . . . A 559 ARG CD . 17638 1 511 . 1 1 53 53 ARG N N 15 119.963 0.305 . 1 . . . A 559 ARG N . 17638 1 512 . 1 1 54 54 GLN H H 1 7.906 0.025 . 1 . . . A 560 GLN H . 17638 1 513 . 1 1 54 54 GLN HA H 1 4.120 0.019 . 1 . . . A 560 GLN HA . 17638 1 514 . 1 1 54 54 GLN HB2 H 1 2.053 0.004 . 2 . . . . 560 Gln HB2 . 17638 1 515 . 1 1 54 54 GLN HB3 H 1 1.909 0.007 . 2 . . . . 560 Gln HB3 . 17638 1 516 . 1 1 54 54 GLN HG2 H 1 2.272 0.011 . 2 . . . . 560 Gln QG . 17638 1 517 . 1 1 54 54 GLN HG3 H 1 2.272 0.011 . 2 . . . . 560 Gln QG . 17638 1 518 . 1 1 54 54 GLN HE21 H 1 7.465 0.000 . 2 . . . . 560 Gln HE21 . 17638 1 519 . 1 1 54 54 GLN HE22 H 1 6.789 0.000 . 2 . . . . 560 Gln HE22 . 17638 1 520 . 1 1 54 54 GLN CA C 13 57.460 0.036 . 1 . . . A 560 GLN CA . 17638 1 521 . 1 1 54 54 GLN CB C 13 30.490 0.131 . 1 . . . A 560 GLN CB . 17638 1 522 . 1 1 54 54 GLN CG C 13 34.236 0.186 . 1 . . . A 560 GLN CG . 17638 1 523 . 1 1 54 54 GLN N N 15 126.021 0.263 . 1 . . . A 560 GLN N . 17638 1 stop_ save_