data_17639 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17639 _Entry.Title ; NMR Structure of the Complete Internal Fusion Loop from Ebolavirus GP2 at pH 7.0 ; _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. . 17639 2 E. Harada . . . 17639 3 B. Liang . . . 17639 4 L. Tamm . K. . 17639 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' . 17639 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Ebolavirus Fusion Loop pH 7.0' . 17639 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17639 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 228 17639 '15N chemical shifts' 58 17639 '1H chemical shifts' 356 17639 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 . 17639 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17638 'Ebolavirus GP2 at pH 5.5"' 17639 PDB 2LCZ 'BMRB Entry Tracking System' 17639 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 17639 _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. . 17639 1 2 Erisa Harada . . . 17639 1 3 Binyong Liang . . . 17639 1 4 Sue Delos . E. . 17639 1 5 Judith White . M. . 17639 1 6 Lukas Tamm . K. . 17639 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17639 _Assembly.ID 1 _Assembly.Name 'Ebolavirus Fusion Loop pH 7.0' _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 7.0' 1 $Ebolavirus_Fusion_Loop_pH_7.0 A . yes native no no . . . 17639 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ebolavirus_Fusion_Loop_pH_7.0 _Entity.Sf_category entity _Entity.Sf_framecode Ebolavirus_Fusion_Loop_pH_7.0 _Entity.Entry_ID 17639 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ebolavirus_Fusion_Loop_pH_7.0 _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 17638 . Ebolavirus_Fusion_Loop_pH_5.5 . . . . . 100.00 54 100.00 100.00 2.22e-31 . . . . 17639 1 2 no BMRB 19383 . entity . . . . . 100.00 54 98.15 98.15 1.28e-30 . . . . 17639 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 . . . . 17639 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 . . . . 17639 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 . . . . 17639 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 . . . . 17639 1 7 no GB AAA96744 . "envelope glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 100.00 100.00 5.84e-32 . . . . 17639 1 8 no GB AAB37095 . "virion spike glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 98.15 98.15 4.08e-31 . . . . 17639 1 9 no GB AAB81004 . "glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 100.00 100.00 5.84e-32 . . . . 17639 1 10 no GB AAC54887 . "virion spike glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 100.00 100.00 5.84e-32 . . . . 17639 1 11 no GB AAC57989 . "virion spike glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 100.00 100.00 6.72e-32 . . . . 17639 1 12 no REF NP_066246 . "spike glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 100.00 100.00 5.84e-32 . . . . 17639 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 . . . . 17639 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 . . . . 17639 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 . . . . 17639 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 . 17639 1 2 508 GLN . 17639 1 3 509 PRO . 17639 1 4 510 LYS . 17639 1 5 511 CYS . 17639 1 6 512 ASN . 17639 1 7 513 PRO . 17639 1 8 514 ASN . 17639 1 9 515 LEU . 17639 1 10 516 HIS . 17639 1 11 517 TYR . 17639 1 12 518 TRP . 17639 1 13 519 THR . 17639 1 14 520 THR . 17639 1 15 521 GLN . 17639 1 16 522 ASP . 17639 1 17 523 GLU . 17639 1 18 524 GLY . 17639 1 19 525 ALA . 17639 1 20 526 ALA . 17639 1 21 527 ILE . 17639 1 22 528 GLY . 17639 1 23 529 LEU . 17639 1 24 530 ALA . 17639 1 25 531 TRP . 17639 1 26 532 ILE . 17639 1 27 533 PRO . 17639 1 28 534 TYR . 17639 1 29 535 PHE . 17639 1 30 536 GLY . 17639 1 31 537 PRO . 17639 1 32 538 ALA . 17639 1 33 539 ALA . 17639 1 34 540 GLU . 17639 1 35 541 GLY . 17639 1 36 542 ILE . 17639 1 37 543 TYR . 17639 1 38 544 ILE . 17639 1 39 545 GLU . 17639 1 40 546 GLY . 17639 1 41 547 LEU . 17639 1 42 548 MET . 17639 1 43 549 HIS . 17639 1 44 550 ASN . 17639 1 45 551 GLN . 17639 1 46 552 ASP . 17639 1 47 553 GLY . 17639 1 48 554 LEU . 17639 1 49 555 ILE . 17639 1 50 556 CYS . 17639 1 51 557 GLY . 17639 1 52 558 LEU . 17639 1 53 559 ARG . 17639 1 54 560 GLN . 17639 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 17639 1 . GLN 2 2 17639 1 . PRO 3 3 17639 1 . LYS 4 4 17639 1 . CYS 5 5 17639 1 . ASN 6 6 17639 1 . PRO 7 7 17639 1 . ASN 8 8 17639 1 . LEU 9 9 17639 1 . HIS 10 10 17639 1 . TYR 11 11 17639 1 . TRP 12 12 17639 1 . THR 13 13 17639 1 . THR 14 14 17639 1 . GLN 15 15 17639 1 . ASP 16 16 17639 1 . GLU 17 17 17639 1 . GLY 18 18 17639 1 . ALA 19 19 17639 1 . ALA 20 20 17639 1 . ILE 21 21 17639 1 . GLY 22 22 17639 1 . LEU 23 23 17639 1 . ALA 24 24 17639 1 . TRP 25 25 17639 1 . ILE 26 26 17639 1 . PRO 27 27 17639 1 . TYR 28 28 17639 1 . PHE 29 29 17639 1 . GLY 30 30 17639 1 . PRO 31 31 17639 1 . ALA 32 32 17639 1 . ALA 33 33 17639 1 . GLU 34 34 17639 1 . GLY 35 35 17639 1 . ILE 36 36 17639 1 . TYR 37 37 17639 1 . ILE 38 38 17639 1 . GLU 39 39 17639 1 . GLY 40 40 17639 1 . LEU 41 41 17639 1 . MET 42 42 17639 1 . HIS 43 43 17639 1 . ASN 44 44 17639 1 . GLN 45 45 17639 1 . ASP 46 46 17639 1 . GLY 47 47 17639 1 . LEU 48 48 17639 1 . ILE 49 49 17639 1 . CYS 50 50 17639 1 . GLY 51 51 17639 1 . LEU 52 52 17639 1 . ARG 53 53 17639 1 . GLN 54 54 17639 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 17639 _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_7.0 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17639 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 17639 _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_7.0 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET41 . . . . . . 17639 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17639 _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 7.0' '[U-13C; U-15N]' . . 1 $Ebolavirus_Fusion_Loop_pH_7.0 . . . 0.5 1 mM . . . . 17639 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17639 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17639 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17639 _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 7.0' [U-15N] . . 1 $Ebolavirus_Fusion_Loop_pH_7.0 . . . 0.5 1 mM . . . . 17639 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17639 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17639 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 17639 _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 17639 1 pH 7.0 . pH 17639 1 pressure 1 . atm 17639 1 temperature 273 . K 17639 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17639 _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.' . . 17639 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17639 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 17639 _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 17639 _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 17639 _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 17639 _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 . . . 17639 1 2 spectrometer_2 Bruker DRX . 600 . . . 17639 1 3 spectrometer_3 Varian NMRS . 600 . . . 17639 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 17639 _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 . . . . . . . . . . . . . . . . . . . . . 17639 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17639 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17639 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17639 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17639 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17639 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17639 1 8 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17639 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17639 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17639 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17639 1 12 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17639 1 13 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17639 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 17639 _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 . . . . . . . . . 17639 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17639 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17639 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.404808636 . . . . . . . . . 17639 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 17639 _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' . . . 17639 1 2 '2D 1H-13C HSQC aliphatic' . . . 17639 1 3 '2D 1H-13C HSQC aromatic' . . . 17639 1 4 '3D HNCA' . . . 17639 1 5 '3D HN(CO)CA' . . . 17639 1 6 '3D CBCA(CO)NH' . . . 17639 1 7 '3D HNCACB' . . . 17639 1 8 '3D HNCO' . . . 17639 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 4.274 0.014 . 1 . . . A 507 ALA HA . 17639 1 2 . 1 1 1 1 ALA HB1 H 1 1.385 0.012 . 1 . . . . 507 Ala HB2 . 17639 1 3 . 1 1 1 1 ALA HB2 H 1 1.385 0.012 . 1 . . . . 507 Ala HB2 . 17639 1 4 . 1 1 1 1 ALA HB3 H 1 1.385 0.012 . 1 . . . . 507 Ala HB2 . 17639 1 5 . 1 1 1 1 ALA C C 13 177.462 0.000 . 1 . . . A 507 ALA C . 17639 1 6 . 1 1 1 1 ALA CA C 13 52.846 0.066 . 1 . . . A 507 ALA CA . 17639 1 7 . 1 1 1 1 ALA CB C 13 19.327 0.011 . 1 . . . A 507 ALA CB . 17639 1 8 . 1 1 2 2 GLN H H 1 8.390 0.009 . 1 . . . A 508 GLN H . 17639 1 9 . 1 1 2 2 GLN HA H 1 4.637 0.003 . 1 . . . A 508 GLN HA . 17639 1 10 . 1 1 2 2 GLN HB2 H 1 2.086 0.004 . 2 . . . . 508 Gln HB2 . 17639 1 11 . 1 1 2 2 GLN HB3 H 1 1.952 0.006 . 2 . . . . 508 Gln HB3 . 17639 1 12 . 1 1 2 2 GLN HG2 H 1 2.402 0.003 . 2 . . . . 508 Gln HG# . 17639 1 13 . 1 1 2 2 GLN HG3 H 1 2.402 0.003 . 2 . . . . 508 Gln HG# . 17639 1 14 . 1 1 2 2 GLN HE21 H 1 7.583 0.004 . 2 . . . . 508 Gln HE21 . 17639 1 15 . 1 1 2 2 GLN HE22 H 1 6.888 0.003 . 2 . . . . 508 Gln HE22 . 17639 1 16 . 1 1 2 2 GLN C C 13 176.901 0.000 . 1 . . . A 508 GLN C . 17639 1 17 . 1 1 2 2 GLN CA C 13 57.090 0.000 . 1 . . . A 508 GLN CA . 17639 1 18 . 1 1 2 2 GLN CB C 13 30.048 0.103 . 1 . . . A 508 GLN CB . 17639 1 19 . 1 1 2 2 GLN CG C 13 33.404 0.092 . 1 . . . A 508 GLN CG . 17639 1 20 . 1 1 2 2 GLN N N 15 118.356 0.065 . 1 . . . A 508 GLN N . 17639 1 21 . 1 1 2 2 GLN NE2 N 15 112.074 0.235 . 1 . . . A 508 GLN NE2 . 17639 1 22 . 1 1 3 3 PRO HA H 1 4.424 0.012 . 1 . . . A 509 PRO HA . 17639 1 23 . 1 1 3 3 PRO HB2 H 1 2.277 0.010 . 2 . . . . 509 Pro HB2 . 17639 1 24 . 1 1 3 3 PRO HB3 H 1 1.962 0.026 . 2 . . . . 509 Pro HB3 . 17639 1 25 . 1 1 3 3 PRO HG2 H 1 1.903 0.000 . 2 . . . . 509 Pro HG# . 17639 1 26 . 1 1 3 3 PRO HG3 H 1 1.903 0.000 . 2 . . . . 509 Pro HG# . 17639 1 27 . 1 1 3 3 PRO HD2 H 1 3.795 0.012 . 2 . . . . 509 Pro HD2 . 17639 1 28 . 1 1 3 3 PRO HD3 H 1 3.663 0.001 . 2 . . . . 509 Pro HD3 . 17639 1 29 . 1 1 3 3 PRO C C 13 176.490 0.000 . 1 . . . A 509 PRO C . 17639 1 30 . 1 1 3 3 PRO CA C 13 63.160 0.129 . 1 . . . A 509 PRO CA . 17639 1 31 . 1 1 3 3 PRO CB C 13 32.222 0.064 . 1 . . . A 509 PRO CB . 17639 1 32 . 1 1 3 3 PRO CG C 13 27.649 0.000 . 1 . . . A 509 PRO CG . 17639 1 33 . 1 1 3 3 PRO CD C 13 50.704 0.041 . 1 . . . A 509 PRO CD . 17639 1 34 . 1 1 4 4 LYS H H 1 8.440 0.004 . 1 . . . . 510 Lys H . 17639 1 35 . 1 1 4 4 LYS HA H 1 4.320 0.011 . 1 . . . . 510 Lys HA . 17639 1 36 . 1 1 4 4 LYS HB2 H 1 1.815 0.002 . 2 . . . . 510 Lys HB2 . 17639 1 37 . 1 1 4 4 LYS HB3 H 1 1.745 0.015 . 2 . . . . 510 Lys HB3 . 17639 1 38 . 1 1 4 4 LYS HG2 H 1 1.455 0.011 . 2 . . . . 510 Lys HG2 . 17639 1 39 . 1 1 4 4 LYS HG3 H 1 1.421 0.004 . 2 . . . . 510 Lys HG3 . 17639 1 40 . 1 1 4 4 LYS HD2 H 1 1.672 0.002 . 2 . . . . 510 Lys HD# . 17639 1 41 . 1 1 4 4 LYS HD3 H 1 1.672 0.002 . 2 . . . . 510 Lys HD# . 17639 1 42 . 1 1 4 4 LYS HE2 H 1 2.983 0.006 . 2 . . . . 510 Lys HE# . 17639 1 43 . 1 1 4 4 LYS HE3 H 1 2.983 0.006 . 2 . . . . 510 Lys HE# . 17639 1 44 . 1 1 4 4 LYS C C 13 176.265 0.059 . 1 . . . . 510 Lys C . 17639 1 45 . 1 1 4 4 LYS CA C 13 56.273 0.049 . 1 . . . . 510 Lys CA . 17639 1 46 . 1 1 4 4 LYS CB C 13 33.270 0.089 . 1 . . . . 510 Lys CB . 17639 1 47 . 1 1 4 4 LYS CG C 13 24.816 0.116 . 1 . . . . 510 Lys CG . 17639 1 48 . 1 1 4 4 LYS CD C 13 29.101 0.117 . 1 . . . . 510 Lys CD . 17639 1 49 . 1 1 4 4 LYS CE C 13 42.197 0.100 . 1 . . . . 510 Lys CE . 17639 1 50 . 1 1 4 4 LYS N N 15 121.287 0.052 . 1 . . . . 510 Lys N . 17639 1 51 . 1 1 5 5 CYS H H 1 8.392 0.008 . 1 . . . A 511 CYS H . 17639 1 52 . 1 1 5 5 CYS HA H 1 4.671 0.003 . 1 . . . A 511 CYS HA . 17639 1 53 . 1 1 5 5 CYS HB2 H 1 3.161 0.008 . 2 . . . . 511 Cys HB2 . 17639 1 54 . 1 1 5 5 CYS HB3 H 1 3.013 0.021 . 2 . . . . 511 Cys HB3 . 17639 1 55 . 1 1 5 5 CYS C C 13 173.370 0.007 . 1 . . . A 511 CYS C . 17639 1 56 . 1 1 5 5 CYS CA C 13 55.336 0.108 . 1 . . . A 511 CYS CA . 17639 1 57 . 1 1 5 5 CYS CB C 13 42.049 0.161 . 1 . . . A 511 CYS CB . 17639 1 58 . 1 1 5 5 CYS N N 15 119.297 0.095 . 1 . . . A 511 CYS N . 17639 1 59 . 1 1 6 6 ASN H H 1 8.723 0.003 . 1 . . . A 512 ASN H . 17639 1 60 . 1 1 6 6 ASN HA H 1 4.992 0.007 . 1 . . . A 512 ASN HA . 17639 1 61 . 1 1 6 6 ASN HB2 H 1 2.737 0.000 . 2 . . . . 512 Asn HB2 . 17639 1 62 . 1 1 6 6 ASN HB3 H 1 2.710 0.007 . 2 . . . . 512 Asn HB3 . 17639 1 63 . 1 1 6 6 ASN HD21 H 1 7.675 0.009 . 2 . . . . 512 Asn HD21 . 17639 1 64 . 1 1 6 6 ASN HD22 H 1 6.998 0.003 . 2 . . . . 512 Asn HD22 . 17639 1 65 . 1 1 6 6 ASN C C 13 173.440 0.000 . 1 . . . A 512 ASN C . 17639 1 66 . 1 1 6 6 ASN CA C 13 51.162 0.099 . 1 . . . A 512 ASN CA . 17639 1 67 . 1 1 6 6 ASN CB C 13 39.163 0.149 . 1 . . . A 512 ASN CB . 17639 1 68 . 1 1 6 6 ASN N N 15 122.215 0.056 . 1 . . . A 512 ASN N . 17639 1 69 . 1 1 6 6 ASN ND2 N 15 112.561 0.217 . 1 . . . A 512 ASN ND2 . 17639 1 70 . 1 1 7 7 PRO HA H 1 4.378 0.012 . 1 . . . A 513 PRO HA . 17639 1 71 . 1 1 7 7 PRO HB2 H 1 2.195 0.010 . 2 . . . . 513 Pro HB2 . 17639 1 72 . 1 1 7 7 PRO HB3 H 1 1.930 0.009 . 2 . . . . 513 Pro HB3 . 17639 1 73 . 1 1 7 7 PRO HG2 H 1 1.961 0.010 . 2 . . . . 513 Pro HG# . 17639 1 74 . 1 1 7 7 PRO HG3 H 1 1.961 0.010 . 2 . . . . 513 Pro HG# . 17639 1 75 . 1 1 7 7 PRO HD2 H 1 3.788 0.014 . 2 . . . . 513 Pro HD2 . 17639 1 76 . 1 1 7 7 PRO HD3 H 1 3.655 0.009 . 2 . . . . 513 Pro HD3 . 17639 1 77 . 1 1 7 7 PRO C C 13 176.331 0.015 . 1 . . . A 513 PRO C . 17639 1 78 . 1 1 7 7 PRO CA C 13 63.631 0.169 . 1 . . . A 513 PRO CA . 17639 1 79 . 1 1 7 7 PRO CB C 13 32.148 0.063 . 1 . . . A 513 PRO CB . 17639 1 80 . 1 1 7 7 PRO CG C 13 27.326 0.173 . 1 . . . A 513 PRO CG . 17639 1 81 . 1 1 7 7 PRO CD C 13 50.684 0.085 . 1 . . . A 513 PRO CD . 17639 1 82 . 1 1 8 8 ASN H H 1 8.377 0.005 . 1 . . . A 514 ASN H . 17639 1 83 . 1 1 8 8 ASN HA H 1 4.652 0.017 . 1 . . . A 514 ASN HA . 17639 1 84 . 1 1 8 8 ASN HB2 H 1 2.772 0.012 . 2 . . . . 514 Asn HB2 . 17639 1 85 . 1 1 8 8 ASN HB3 H 1 2.710 0.008 . 2 . . . . 514 Asn HB3 . 17639 1 86 . 1 1 8 8 ASN HD21 H 1 7.646 0.005 . 2 . . . . 514 Asn HD21 . 17639 1 87 . 1 1 8 8 ASN HD22 H 1 6.946 0.003 . 2 . . . . 514 Asn HD22 . 17639 1 88 . 1 1 8 8 ASN C C 13 174.976 0.006 . 1 . . . A 514 ASN C . 17639 1 89 . 1 1 8 8 ASN CA C 13 53.674 0.136 . 1 . . . A 514 ASN CA . 17639 1 90 . 1 1 8 8 ASN CB C 13 38.811 0.077 . 1 . . . A 514 ASN CB . 17639 1 91 . 1 1 8 8 ASN N N 15 117.511 0.042 . 1 . . . A 514 ASN N . 17639 1 92 . 1 1 8 8 ASN ND2 N 15 112.590 0.240 . 1 . . . A 514 ASN ND2 . 17639 1 93 . 1 1 9 9 LEU H H 1 7.937 0.005 . 1 . . . A 515 LEU H . 17639 1 94 . 1 1 9 9 LEU HA H 1 4.290 0.013 . 1 . . . A 515 LEU HA . 17639 1 95 . 1 1 9 9 LEU HB2 H 1 1.553 0.017 . 2 . . . . 515 Leu HB2 . 17639 1 96 . 1 1 9 9 LEU HD11 H 1 0.848 0.010 . 2 . . . . 515 Leu HD1 . 17639 1 97 . 1 1 9 9 LEU HD12 H 1 0.848 0.010 . 2 . . . . 515 Leu HD1 . 17639 1 98 . 1 1 9 9 LEU HD13 H 1 0.848 0.010 . 2 . . . . 515 Leu HD1 . 17639 1 99 . 1 1 9 9 LEU HD21 H 1 0.862 0.007 . 2 . . . . 515 Leu QD2 . 17639 1 100 . 1 1 9 9 LEU HD22 H 1 0.862 0.007 . 2 . . . . 515 Leu QD2 . 17639 1 101 . 1 1 9 9 LEU HD23 H 1 0.862 0.007 . 2 . . . . 515 Leu QD2 . 17639 1 102 . 1 1 9 9 LEU C C 13 176.720 0.013 . 1 . . . A 515 LEU C . 17639 1 103 . 1 1 9 9 LEU CA C 13 55.633 0.187 . 1 . . . A 515 LEU CA . 17639 1 104 . 1 1 9 9 LEU CB C 13 42.392 0.138 . 1 . . . A 515 LEU CB . 17639 1 105 . 1 1 9 9 LEU CG C 13 27.155 0.000 . 1 . . . A 515 LEU CG . 17639 1 106 . 1 1 9 9 LEU CD1 C 13 25.416 0.000 . 2 . . . A 515 LEU CD1 . 17639 1 107 . 1 1 9 9 LEU CD2 C 13 23.908 0.049 . 2 . . . A 515 LEU CD2 . 17639 1 108 . 1 1 9 9 LEU N N 15 120.909 0.060 . 1 . . . A 515 LEU N . 17639 1 109 . 1 1 10 10 HIS H H 1 8.100 0.009 . 1 . . . A 516 HIS H . 17639 1 110 . 1 1 10 10 HIS HA H 1 4.473 0.010 . 1 . . . A 516 HIS HA . 17639 1 111 . 1 1 10 10 HIS HB2 H 1 2.929 0.012 . 2 . . . . 516 His HB2 . 17639 1 112 . 1 1 10 10 HIS HD2 H 1 6.873 0.020 . 1 . . . . 516 His HD2 . 17639 1 113 . 1 1 10 10 HIS HE1 H 1 7.923 0.018 . 1 . . . . 516 His HE1 . 17639 1 114 . 1 1 10 10 HIS C C 13 175.332 0.017 . 1 . . . A 516 HIS C . 17639 1 115 . 1 1 10 10 HIS CA C 13 56.536 0.074 . 1 . . . A 516 HIS CA . 17639 1 116 . 1 1 10 10 HIS CB C 13 30.425 0.105 . 1 . . . A 516 HIS CB . 17639 1 117 . 1 1 10 10 HIS CD2 C 13 119.968 0.076 . 1 . . . A 516 HIS CD2 . 17639 1 118 . 1 1 10 10 HIS CE1 C 13 137.825 0.076 . 1 . . . A 516 HIS CE1 . 17639 1 119 . 1 1 10 10 HIS N N 15 118.536 0.078 . 1 . . . A 516 HIS N . 17639 1 120 . 1 1 11 11 TYR H H 1 7.996 0.021 . 1 . . . A 517 TYR H . 17639 1 121 . 1 1 11 11 TYR HA H 1 4.306 0.006 . 1 . . . A 517 TYR HA . 17639 1 122 . 1 1 11 11 TYR HB2 H 1 2.780 0.015 . 2 . . . . 517 Tyr HB2 . 17639 1 123 . 1 1 11 11 TYR HD1 H 1 6.750 0.011 . 3 . . . . 517 Tyr HD# . 17639 1 124 . 1 1 11 11 TYR HD2 H 1 6.750 0.011 . 3 . . . . 517 Tyr HD# . 17639 1 125 . 1 1 11 11 TYR HE1 H 1 6.672 0.029 . 3 . . . . 517 Tyr HE# . 17639 1 126 . 1 1 11 11 TYR HE2 H 1 6.672 0.029 . 3 . . . . 517 Tyr HE# . 17639 1 127 . 1 1 11 11 TYR C C 13 175.435 0.008 . 1 . . . A 517 TYR C . 17639 1 128 . 1 1 11 11 TYR CA C 13 59.162 0.118 . 1 . . . A 517 TYR CA . 17639 1 129 . 1 1 11 11 TYR CB C 13 38.878 0.045 . 1 . . . A 517 TYR CB . 17639 1 130 . 1 1 11 11 TYR CD2 C 13 132.918 0.048 . 3 . . . A 517 TYR CD2 . 17639 1 131 . 1 1 11 11 TYR CE2 C 13 118.175 0.056 . 3 . . . A 517 TYR CE2 . 17639 1 132 . 1 1 11 11 TYR N N 15 119.784 0.142 . 1 . . . A 517 TYR N . 17639 1 133 . 1 1 12 12 TRP H H 1 7.843 0.005 . 1 . . . A 518 TRP H . 17639 1 134 . 1 1 12 12 TRP HA H 1 4.639 0.015 . 1 . . . A 518 TRP HA . 17639 1 135 . 1 1 12 12 TRP HB2 H 1 3.269 0.016 . 2 . . . . 518 Trp HB2 . 17639 1 136 . 1 1 12 12 TRP HB3 H 1 3.214 0.012 . 2 . . . . 518 Trp HB3 . 17639 1 137 . 1 1 12 12 TRP HD1 H 1 7.249 0.009 . 1 . . . . 518 Trp HD1 . 17639 1 138 . 1 1 12 12 TRP HE1 H 1 10.469 0.012 . 1 . . . . 518 Trp HE1 . 17639 1 139 . 1 1 12 12 TRP HE3 H 1 7.531 0.008 . 1 . . . . 518 Trp HE3 . 17639 1 140 . 1 1 12 12 TRP HZ2 H 1 7.382 0.011 . 1 . . . . 518 Trp HZ2 . 17639 1 141 . 1 1 12 12 TRP HZ3 H 1 7.047 0.005 . 1 . . . . 518 Trp HZ3 . 17639 1 142 . 1 1 12 12 TRP C C 13 175.767 0.018 . 1 . . . A 518 TRP C . 17639 1 143 . 1 1 12 12 TRP CA C 13 57.756 0.103 . 1 . . . A 518 TRP CA . 17639 1 144 . 1 1 12 12 TRP CB C 13 29.967 0.122 . 1 . . . A 518 TRP CB . 17639 1 145 . 1 1 12 12 TRP CD1 C 13 127.087 0.085 . 1 . . . A 518 TRP CD1 . 17639 1 146 . 1 1 12 12 TRP CE3 C 13 121.462 0.093 . 1 . . . A 518 TRP CE3 . 17639 1 147 . 1 1 12 12 TRP CZ2 C 13 114.664 0.039 . 1 . . . A 518 TRP CZ2 . 17639 1 148 . 1 1 12 12 TRP CZ3 C 13 120.794 0.164 . 1 . . . A 518 TRP CZ3 . 17639 1 149 . 1 1 12 12 TRP N N 15 118.566 0.061 . 1 . . . A 518 TRP N . 17639 1 150 . 1 1 12 12 TRP NE1 N 15 130.176 0.050 . 1 . . . A 518 TRP NE1 . 17639 1 151 . 1 1 13 13 THR H H 1 7.939 0.004 . 1 . . . A 519 THR H . 17639 1 152 . 1 1 13 13 THR HA H 1 4.440 0.008 . 1 . . . A 519 THR HA . 17639 1 153 . 1 1 13 13 THR HB H 1 4.246 0.014 . 1 . . . A 519 THR HB . 17639 1 154 . 1 1 13 13 THR HG21 H 1 1.144 0.004 . 2 . . . . 519 Thr QG2 . 17639 1 155 . 1 1 13 13 THR HG22 H 1 1.144 0.004 . 2 . . . . 519 Thr QG2 . 17639 1 156 . 1 1 13 13 THR HG23 H 1 1.144 0.004 . 2 . . . . 519 Thr QG2 . 17639 1 157 . 1 1 13 13 THR C C 13 174.490 0.012 . 1 . . . A 519 THR C . 17639 1 158 . 1 1 13 13 THR CA C 13 61.777 0.102 . 1 . . . A 519 THR CA . 17639 1 159 . 1 1 13 13 THR CB C 13 70.078 0.086 . 1 . . . A 519 THR CB . 17639 1 160 . 1 1 13 13 THR CG2 C 13 21.670 0.093 . 1 . . . A 519 THR CG2 . 17639 1 161 . 1 1 13 13 THR N N 15 112.383 0.067 . 1 . . . A 519 THR N . 17639 1 162 . 1 1 14 14 THR H H 1 8.039 0.009 . 1 . . . A 520 THR H . 17639 1 163 . 1 1 14 14 THR HA H 1 4.363 0.007 . 1 . . . A 520 THR HA . 17639 1 164 . 1 1 14 14 THR HB H 1 4.236 0.006 . 1 . . . A 520 THR HB . 17639 1 165 . 1 1 14 14 THR HG21 H 1 1.165 0.008 . 2 . . . . 520 Thr QG2 . 17639 1 166 . 1 1 14 14 THR HG22 H 1 1.165 0.008 . 2 . . . . 520 Thr QG2 . 17639 1 167 . 1 1 14 14 THR HG23 H 1 1.165 0.008 . 2 . . . . 520 Thr QG2 . 17639 1 168 . 1 1 14 14 THR C C 13 174.515 0.013 . 1 . . . A 520 THR C . 17639 1 169 . 1 1 14 14 THR CA C 13 61.934 0.044 . 1 . . . A 520 THR CA . 17639 1 170 . 1 1 14 14 THR CB C 13 69.893 0.043 . 1 . . . A 520 THR CB . 17639 1 171 . 1 1 14 14 THR CG2 C 13 21.783 0.077 . 1 . . . A 520 THR CG2 . 17639 1 172 . 1 1 14 14 THR N N 15 114.853 0.102 . 1 . . . A 520 THR N . 17639 1 173 . 1 1 15 15 GLN H H 1 8.347 0.010 . 1 . . . A 521 GLN H . 17639 1 174 . 1 1 15 15 GLN HA H 1 4.307 0.018 . 1 . . . A 521 GLN HA . 17639 1 175 . 1 1 15 15 GLN HB2 H 1 2.107 0.017 . 2 . . . . 521 Gln HB2 . 17639 1 176 . 1 1 15 15 GLN HB3 H 1 1.942 0.015 . 2 . . . . 521 Gln HB3 . 17639 1 177 . 1 1 15 15 GLN HG2 H 1 2.297 0.009 . 2 . . . . 521 Gln HG# . 17639 1 178 . 1 1 15 15 GLN HG3 H 1 2.297 0.009 . 2 . . . . 521 Gln HG# . 17639 1 179 . 1 1 15 15 GLN HE21 H 1 7.478 0.012 . 2 . . . . 521 Gln HE21 . 17639 1 180 . 1 1 15 15 GLN HE22 H 1 6.766 0.009 . 2 . . . . 521 Gln HE22 . 17639 1 181 . 1 1 15 15 GLN C C 13 175.701 0.014 . 1 . . . A 521 GLN C . 17639 1 182 . 1 1 15 15 GLN CA C 13 56.122 0.116 . 1 . . . A 521 GLN CA . 17639 1 183 . 1 1 15 15 GLN CB C 13 29.736 0.220 . 1 . . . A 521 GLN CB . 17639 1 184 . 1 1 15 15 GLN CG C 13 33.878 0.071 . 1 . . . A 521 GLN CG . 17639 1 185 . 1 1 15 15 GLN N N 15 121.833 0.054 . 1 . . . A 521 GLN N . 17639 1 186 . 1 1 15 15 GLN NE2 N 15 112.142 0.194 . 1 . . . A 521 GLN NE2 . 17639 1 187 . 1 1 16 16 ASP H H 1 8.278 0.007 . 1 . . . A 522 ASP H . 17639 1 188 . 1 1 16 16 ASP HA H 1 4.550 0.014 . 1 . . . A 522 ASP HA . 17639 1 189 . 1 1 16 16 ASP HB2 H 1 2.644 0.019 . 2 . . . . 522 Asp HB2 . 17639 1 190 . 1 1 16 16 ASP HB3 H 1 2.604 0.003 . 2 . . . . 522 Asp HB3 . 17639 1 191 . 1 1 16 16 ASP C C 13 176.441 0.009 . 1 . . . A 522 ASP C . 17639 1 192 . 1 1 16 16 ASP CA C 13 54.858 0.111 . 1 . . . A 522 ASP CA . 17639 1 193 . 1 1 16 16 ASP CB C 13 41.411 0.056 . 1 . . . A 522 ASP CB . 17639 1 194 . 1 1 16 16 ASP N N 15 121.035 0.053 . 1 . . . A 522 ASP N . 17639 1 195 . 1 1 17 17 GLU H H 1 8.448 0.007 . 1 . . . A 523 GLU H . 17639 1 196 . 1 1 17 17 GLU HA H 1 4.200 0.011 . 1 . . . A 523 GLU HA . 17639 1 197 . 1 1 17 17 GLU HB2 H 1 2.015 0.023 . 2 . . . . 523 Glu HB2 . 17639 1 198 . 1 1 17 17 GLU HG2 H 1 2.264 0.012 . 2 . . . . 523 Glu HG# . 17639 1 199 . 1 1 17 17 GLU HG3 H 1 2.264 0.012 . 2 . . . . 523 Glu HG# . 17639 1 200 . 1 1 17 17 GLU C C 13 177.162 0.006 . 1 . . . A 523 GLU C . 17639 1 201 . 1 1 17 17 GLU CA C 13 57.436 0.073 . 1 . . . A 523 GLU CA . 17639 1 202 . 1 1 17 17 GLU CB C 13 29.957 0.020 . 1 . . . A 523 GLU CB . 17639 1 203 . 1 1 17 17 GLU CG C 13 36.485 0.049 . 1 . . . A 523 GLU CG . 17639 1 204 . 1 1 17 17 GLU N N 15 121.067 0.070 . 1 . . . A 523 GLU N . 17639 1 205 . 1 1 18 18 GLY H H 1 8.415 0.007 . 1 . . . A 524 GLY H . 17639 1 206 . 1 1 18 18 GLY HA2 H 1 3.902 0.017 . 2 . . . . 524 Gly QA . 17639 1 207 . 1 1 18 18 GLY HA3 H 1 3.902 0.017 . 2 . . . . 524 Gly QA . 17639 1 208 . 1 1 18 18 GLY C C 13 174.034 0.012 . 1 . . . A 524 GLY C . 17639 1 209 . 1 1 18 18 GLY CA C 13 45.665 0.082 . 1 . . . A 524 GLY CA . 17639 1 210 . 1 1 18 18 GLY N N 15 109.045 0.040 . 1 . . . A 524 GLY N . 17639 1 211 . 1 1 19 19 ALA H H 1 7.991 0.006 . 1 . . . A 525 ALA H . 17639 1 212 . 1 1 19 19 ALA HA H 1 4.287 0.011 . 1 . . . A 525 ALA HA . 17639 1 213 . 1 1 19 19 ALA HB1 H 1 1.377 0.008 . 1 . . . . 525 Ala HB2 . 17639 1 214 . 1 1 19 19 ALA HB2 H 1 1.377 0.008 . 1 . . . . 525 Ala HB2 . 17639 1 215 . 1 1 19 19 ALA HB3 H 1 1.377 0.008 . 1 . . . . 525 Ala HB2 . 17639 1 216 . 1 1 19 19 ALA C C 13 177.309 0.009 . 1 . . . A 525 ALA C . 17639 1 217 . 1 1 19 19 ALA CA C 13 52.619 0.031 . 1 . . . A 525 ALA CA . 17639 1 218 . 1 1 19 19 ALA CB C 13 19.508 0.082 . 1 . . . A 525 ALA CB . 17639 1 219 . 1 1 19 19 ALA N N 15 123.260 0.028 . 1 . . . A 525 ALA N . 17639 1 220 . 1 1 20 20 ALA H H 1 8.172 0.007 . 1 . . . A 526 ALA H . 17639 1 221 . 1 1 20 20 ALA HA H 1 4.313 0.019 . 1 . . . A 526 ALA HA . 17639 1 222 . 1 1 20 20 ALA HB1 H 1 1.383 0.007 . 1 . . . . 526 Ala HB2 . 17639 1 223 . 1 1 20 20 ALA HB2 H 1 1.383 0.007 . 1 . . . . 526 Ala HB2 . 17639 1 224 . 1 1 20 20 ALA HB3 H 1 1.383 0.007 . 1 . . . . 526 Ala HB2 . 17639 1 225 . 1 1 20 20 ALA C C 13 177.771 0.014 . 1 . . . A 526 ALA C . 17639 1 226 . 1 1 20 20 ALA CA C 13 52.690 0.059 . 1 . . . A 526 ALA CA . 17639 1 227 . 1 1 20 20 ALA CB C 13 19.395 0.090 . 1 . . . A 526 ALA CB . 17639 1 228 . 1 1 20 20 ALA N N 15 122.303 0.075 . 1 . . . A 526 ALA N . 17639 1 229 . 1 1 21 21 ILE H H 1 8.120 0.006 . 1 . . . A 527 ILE H . 17639 1 230 . 1 1 21 21 ILE HA H 1 4.038 0.006 . 1 . . . A 527 ILE HA . 17639 1 231 . 1 1 21 21 ILE HB H 1 1.852 0.017 . 1 . . . A 527 ILE HB . 17639 1 232 . 1 1 21 21 ILE HG12 H 1 1.515 0.001 . 2 . . . . 527 Ile HG12 . 17639 1 233 . 1 1 21 21 ILE HG13 H 1 1.154 0.014 . 2 . . . . 527 Ile HG13 . 17639 1 234 . 1 1 21 21 ILE HG21 H 1 0.881 0.002 . 2 . . . . 527 Ile QG2 . 17639 1 235 . 1 1 21 21 ILE HG22 H 1 0.881 0.002 . 2 . . . . 527 Ile QG2 . 17639 1 236 . 1 1 21 21 ILE HG23 H 1 0.881 0.002 . 2 . . . . 527 Ile QG2 . 17639 1 237 . 1 1 21 21 ILE HD11 H 1 0.856 0.006 . 2 . . . . 527 Ile QD1 . 17639 1 238 . 1 1 21 21 ILE HD12 H 1 0.856 0.006 . 2 . . . . 527 Ile QD1 . 17639 1 239 . 1 1 21 21 ILE HD13 H 1 0.856 0.006 . 2 . . . . 527 Ile QD1 . 17639 1 240 . 1 1 21 21 ILE C C 13 176.200 0.008 . 1 . . . A 527 ILE C . 17639 1 241 . 1 1 21 21 ILE CA C 13 61.768 0.051 . 1 . . . A 527 ILE CA . 17639 1 242 . 1 1 21 21 ILE CB C 13 38.987 0.285 . 1 . . . A 527 ILE CB . 17639 1 243 . 1 1 21 21 ILE CG1 C 13 27.808 0.073 . 1 . . . A 527 ILE CG1 . 17639 1 244 . 1 1 21 21 ILE CG2 C 13 17.880 0.120 . 1 . . . A 527 ILE CG2 . 17639 1 245 . 1 1 21 21 ILE CD1 C 13 13.832 0.000 . 1 . . . A 527 ILE CD1 . 17639 1 246 . 1 1 21 21 ILE N N 15 118.716 0.063 . 1 . . . A 527 ILE N . 17639 1 247 . 1 1 22 22 GLY H H 1 8.262 0.007 . 1 . . . A 528 GLY H . 17639 1 248 . 1 1 22 22 GLY HA2 H 1 3.954 0.022 . 2 . . . . 528 Gly QA . 17639 1 249 . 1 1 22 22 GLY HA3 H 1 3.954 0.022 . 2 . . . . 528 Gly QA . 17639 1 250 . 1 1 22 22 GLY C C 13 173.960 0.008 . 1 . . . A 528 GLY C . 17639 1 251 . 1 1 22 22 GLY CA C 13 45.886 0.064 . 1 . . . A 528 GLY CA . 17639 1 252 . 1 1 22 22 GLY N N 15 110.095 0.085 . 1 . . . A 528 GLY N . 17639 1 253 . 1 1 23 23 LEU H H 1 8.247 0.007 . 1 . . . A 529 LEU H . 17639 1 254 . 1 1 23 23 LEU HA H 1 4.222 0.017 . 1 . . . A 529 LEU HA . 17639 1 255 . 1 1 23 23 LEU HB2 H 1 1.577 0.021 . 2 . . . . 529 Leu HB2 . 17639 1 256 . 1 1 23 23 LEU HB3 H 1 1.425 0.000 . 2 . . . . 529 Leu HB3 . 17639 1 257 . 1 1 23 23 LEU HG H 1 1.401 0.002 . 1 . . . A 529 LEU HG . 17639 1 258 . 1 1 23 23 LEU HD11 H 1 0.843 0.007 . 2 . . . . 529 Leu HD1 . 17639 1 259 . 1 1 23 23 LEU HD12 H 1 0.843 0.007 . 2 . . . . 529 Leu HD1 . 17639 1 260 . 1 1 23 23 LEU HD13 H 1 0.843 0.007 . 2 . . . . 529 Leu HD1 . 17639 1 261 . 1 1 23 23 LEU HD21 H 1 0.831 0.000 . 2 . . . . 529 Leu QD2 . 17639 1 262 . 1 1 23 23 LEU HD22 H 1 0.831 0.000 . 2 . . . . 529 Leu QD2 . 17639 1 263 . 1 1 23 23 LEU HD23 H 1 0.831 0.000 . 2 . . . . 529 Leu QD2 . 17639 1 264 . 1 1 23 23 LEU C C 13 177.357 0.048 . 1 . . . A 529 LEU C . 17639 1 265 . 1 1 23 23 LEU CA C 13 55.425 0.095 . 1 . . . A 529 LEU CA . 17639 1 266 . 1 1 23 23 LEU CB C 13 42.489 0.041 . 1 . . . A 529 LEU CB . 17639 1 267 . 1 1 23 23 LEU CG C 13 27.040 0.000 . 1 . . . A 529 LEU CG . 17639 1 268 . 1 1 23 23 LEU CD1 C 13 25.748 0.000 . 2 . . . A 529 LEU CD1 . 17639 1 269 . 1 1 23 23 LEU CD2 C 13 23.625 0.105 . 2 . . . A 529 LEU CD2 . 17639 1 270 . 1 1 23 23 LEU N N 15 119.671 0.067 . 1 . . . A 529 LEU N . 17639 1 271 . 1 1 24 24 ALA H H 1 8.163 0.012 . 1 . . . A 530 ALA H . 17639 1 272 . 1 1 24 24 ALA HA H 1 4.004 0.015 . 1 . . . A 530 ALA HA . 17639 1 273 . 1 1 24 24 ALA HB1 H 1 1.388 0.007 . 1 . . . . 530 Ala HB2 . 17639 1 274 . 1 1 24 24 ALA HB2 H 1 1.388 0.007 . 1 . . . . 530 Ala HB2 . 17639 1 275 . 1 1 24 24 ALA HB3 H 1 1.388 0.007 . 1 . . . . 530 Ala HB2 . 17639 1 276 . 1 1 24 24 ALA C C 13 176.989 0.019 . 1 . . . A 530 ALA C . 17639 1 277 . 1 1 24 24 ALA CA C 13 53.935 0.148 . 1 . . . A 530 ALA CA . 17639 1 278 . 1 1 24 24 ALA CB C 13 18.875 0.120 . 1 . . . A 530 ALA CB . 17639 1 279 . 1 1 24 24 ALA N N 15 120.726 0.045 . 1 . . . A 530 ALA N . 17639 1 280 . 1 1 25 25 TRP H H 1 7.477 0.010 . 1 . . . A 531 TRP H . 17639 1 281 . 1 1 25 25 TRP HA H 1 4.475 0.005 . 1 . . . A 531 TRP HA . 17639 1 282 . 1 1 25 25 TRP HB2 H 1 3.423 0.014 . 2 . . . . 531 Trp HB2 . 17639 1 283 . 1 1 25 25 TRP HB3 H 1 3.227 0.008 . 2 . . . . 531 Trp HB3 . 17639 1 284 . 1 1 25 25 TRP HD1 H 1 7.324 0.008 . 1 . . . . 531 Trp HD1 . 17639 1 285 . 1 1 25 25 TRP HE1 H 1 10.362 0.007 . 1 . . . . 531 Trp HE1 . 17639 1 286 . 1 1 25 25 TRP HE3 H 1 7.473 0.006 . 1 . . . . 531 Trp HE3 . 17639 1 287 . 1 1 25 25 TRP HZ2 H 1 7.402 0.002 . 1 . . . . 531 Trp HZ2 . 17639 1 288 . 1 1 25 25 TRP HZ3 H 1 6.926 0.001 . 1 . . . . 531 Trp HZ3 . 17639 1 289 . 1 1 25 25 TRP HH2 H 1 7.064 0.008 . 1 . . . . 531 Trp HH2 . 17639 1 290 . 1 1 25 25 TRP C C 13 175.923 0.014 . 1 . . . A 531 TRP C . 17639 1 291 . 1 1 25 25 TRP CA C 13 56.497 0.051 . 1 . . . A 531 TRP CA . 17639 1 292 . 1 1 25 25 TRP CB C 13 29.517 0.047 . 1 . . . A 531 TRP CB . 17639 1 293 . 1 1 25 25 TRP CD1 C 13 126.974 0.119 . 1 . . . A 531 TRP CD1 . 17639 1 294 . 1 1 25 25 TRP CE3 C 13 121.425 0.058 . 1 . . . A 531 TRP CE3 . 17639 1 295 . 1 1 25 25 TRP CZ2 C 13 114.521 0.041 . 1 . . . A 531 TRP CZ2 . 17639 1 296 . 1 1 25 25 TRP CZ3 C 13 120.950 0.017 . 1 . . . A 531 TRP CZ3 . 17639 1 297 . 1 1 25 25 TRP CH2 C 13 124.131 0.087 . 1 . . . A 531 TRP CH2 . 17639 1 298 . 1 1 25 25 TRP N N 15 115.003 0.056 . 1 . . . A 531 TRP N . 17639 1 299 . 1 1 25 25 TRP NE1 N 15 130.395 0.025 . 1 . . . A 531 TRP NE1 . 17639 1 300 . 1 1 26 26 ILE H H 1 7.303 0.014 . 1 . . . A 532 ILE H . 17639 1 301 . 1 1 26 26 ILE HA H 1 3.900 0.011 . 1 . . . A 532 ILE HA . 17639 1 302 . 1 1 26 26 ILE HB H 1 1.719 0.010 . 1 . . . A 532 ILE HB . 17639 1 303 . 1 1 26 26 ILE HG12 H 1 1.144 0.003 . 2 . . . . 532 Ile QG1 . 17639 1 304 . 1 1 26 26 ILE HG13 H 1 1.144 0.003 . 2 . . . . 532 Ile QG1 . 17639 1 305 . 1 1 26 26 ILE HG21 H 1 0.830 0.007 . 2 . . . . 532 Ile QG2 . 17639 1 306 . 1 1 26 26 ILE HG22 H 1 0.830 0.007 . 2 . . . . 532 Ile QG2 . 17639 1 307 . 1 1 26 26 ILE HG23 H 1 0.830 0.007 . 2 . . . . 532 Ile QG2 . 17639 1 308 . 1 1 26 26 ILE HD11 H 1 0.660 0.013 . 2 . . . . 532 Ile QD1 . 17639 1 309 . 1 1 26 26 ILE HD12 H 1 0.660 0.013 . 2 . . . . 532 Ile QD1 . 17639 1 310 . 1 1 26 26 ILE HD13 H 1 0.660 0.013 . 2 . . . . 532 Ile QD1 . 17639 1 311 . 1 1 26 26 ILE C C 13 175.964 0.000 . 1 . . . A 532 ILE C . 17639 1 312 . 1 1 26 26 ILE CA C 13 61.358 0.051 . 1 . . . A 532 ILE CA . 17639 1 313 . 1 1 26 26 ILE CB C 13 37.651 0.025 . 1 . . . A 532 ILE CB . 17639 1 314 . 1 1 26 26 ILE CG2 C 13 17.359 0.046 . 1 . . . A 532 ILE CG2 . 17639 1 315 . 1 1 26 26 ILE CD1 C 13 13.436 0.064 . 1 . . . A 532 ILE CD1 . 17639 1 316 . 1 1 26 26 ILE N N 15 121.632 0.014 . 1 . . . A 532 ILE N . 17639 1 317 . 1 1 27 27 PRO HA H 1 4.263 0.003 . 1 . . . A 533 PRO HA . 17639 1 318 . 1 1 27 27 PRO HB2 H 1 2.188 0.014 . 2 . . . . 533 Pro HB2 . 17639 1 319 . 1 1 27 27 PRO HB3 H 1 1.917 0.008 . 2 . . . . 533 Pro HB3 . 17639 1 320 . 1 1 27 27 PRO HG2 H 1 1.644 0.015 . 2 . . . . 533 Pro HG# . 17639 1 321 . 1 1 27 27 PRO HG3 H 1 1.644 0.015 . 2 . . . . 533 Pro HG# . 17639 1 322 . 1 1 27 27 PRO HD2 H 1 3.929 0.008 . 2 . . . . 533 Pro HD2 . 17639 1 323 . 1 1 27 27 PRO HD3 H 1 3.453 0.006 . 2 . . . . 533 Pro HD3 . 17639 1 324 . 1 1 27 27 PRO C C 13 176.688 0.000 . 1 . . . A 533 PRO C . 17639 1 325 . 1 1 27 27 PRO CA C 13 64.103 0.070 . 1 . . . A 533 PRO CA . 17639 1 326 . 1 1 27 27 PRO CB C 13 31.802 0.063 . 1 . . . A 533 PRO CB . 17639 1 327 . 1 1 27 27 PRO CG C 13 27.234 0.000 . 1 . . . A 533 PRO CG . 17639 1 328 . 1 1 27 27 PRO CD C 13 50.704 0.056 . 1 . . . A 533 PRO CD . 17639 1 329 . 1 1 28 28 TYR H H 1 8.003 0.008 . 1 . . . A 534 TYR H . 17639 1 330 . 1 1 28 28 TYR HA H 1 4.052 0.007 . 1 . . . A 534 TYR HA . 17639 1 331 . 1 1 28 28 TYR HB2 H 1 2.922 0.007 . 2 . . . . 534 Tyr HB2 . 17639 1 332 . 1 1 28 28 TYR HD1 H 1 6.829 0.006 . 3 . . . . 534 Tyr HD# . 17639 1 333 . 1 1 28 28 TYR HD2 H 1 6.829 0.006 . 3 . . . . 534 Tyr HD# . 17639 1 334 . 1 1 28 28 TYR HE1 H 1 6.740 0.005 . 3 . . . . 534 Tyr HE# . 17639 1 335 . 1 1 28 28 TYR HE2 H 1 6.740 0.005 . 3 . . . . 534 Tyr HE# . 17639 1 336 . 1 1 28 28 TYR C C 13 176.172 0.000 . 1 . . . A 534 TYR C . 17639 1 337 . 1 1 28 28 TYR CA C 13 61.137 0.158 . 1 . . . A 534 TYR CA . 17639 1 338 . 1 1 28 28 TYR CB C 13 38.298 0.110 . 1 . . . A 534 TYR CB . 17639 1 339 . 1 1 28 28 TYR CD2 C 13 132.729 0.083 . 3 . . . A 534 TYR CD2 . 17639 1 340 . 1 1 28 28 TYR CE2 C 13 118.199 0.034 . 3 . . . A 534 TYR CE2 . 17639 1 341 . 1 1 28 28 TYR N N 15 115.767 0.090 . 1 . . . A 534 TYR N . 17639 1 342 . 1 1 29 29 PHE H H 1 8.510 0.016 . 1 . . . A 535 PHE H . 17639 1 343 . 1 1 29 29 PHE HA H 1 4.462 0.010 . 1 . . . A 535 PHE HA . 17639 1 344 . 1 1 29 29 PHE HB2 H 1 3.156 0.008 . 2 . . . . 535 Phe HB2 . 17639 1 345 . 1 1 29 29 PHE HB3 H 1 2.888 0.017 . 2 . . . . 535 Phe HB3 . 17639 1 346 . 1 1 29 29 PHE HD1 H 1 7.250 0.010 . 3 . . . . 535 Phe HD# . 17639 1 347 . 1 1 29 29 PHE HD2 H 1 7.250 0.010 . 3 . . . . 535 Phe HD# . 17639 1 348 . 1 1 29 29 PHE HE1 H 1 7.255 0.001 . 3 . . . . 535 Phe HE# . 17639 1 349 . 1 1 29 29 PHE HE2 H 1 7.255 0.001 . 3 . . . . 535 Phe HE# . 17639 1 350 . 1 1 29 29 PHE HZ H 1 7.117 0.002 . 1 . . . A 535 PHE HZ . 17639 1 351 . 1 1 29 29 PHE C C 13 175.740 0.005 . 1 . . . A 535 PHE C . 17639 1 352 . 1 1 29 29 PHE CA C 13 58.654 0.122 . 1 . . . A 535 PHE CA . 17639 1 353 . 1 1 29 29 PHE CB C 13 40.421 0.062 . 1 . . . A 535 PHE CB . 17639 1 354 . 1 1 29 29 PHE CD1 C 13 131.713 0.131 . 3 . . . A 535 PHE CD1 . 17639 1 355 . 1 1 29 29 PHE CE1 C 13 131.289 0.210 . 3 . . . A 535 PHE CE1 . 17639 1 356 . 1 1 29 29 PHE CZ C 13 129.220 0.000 . 1 . . . A 535 PHE CZ . 17639 1 357 . 1 1 29 29 PHE N N 15 118.580 0.022 . 1 . . . A 535 PHE N . 17639 1 358 . 1 1 30 30 GLY H H 1 7.932 0.007 . 1 . . . A 536 GLY H . 17639 1 359 . 1 1 30 30 GLY HA2 H 1 4.174 0.026 . 2 . . . . 536 Gly HA2 . 17639 1 360 . 1 1 30 30 GLY HA3 H 1 3.782 0.018 . 2 . . . . 536 Gly HA3 . 17639 1 361 . 1 1 30 30 GLY C C 13 173.073 0.000 . 1 . . . A 536 GLY C . 17639 1 362 . 1 1 30 30 GLY CA C 13 47.035 0.108 . 1 . . . A 536 GLY CA . 17639 1 363 . 1 1 30 30 GLY N N 15 107.115 0.123 . 1 . . . A 536 GLY N . 17639 1 364 . 1 1 31 31 PRO HA H 1 4.353 0.005 . 1 . . . A 537 PRO HA . 17639 1 365 . 1 1 31 31 PRO HB2 H 1 2.319 0.013 . 2 . . . . 537 Pro HB2 . 17639 1 366 . 1 1 31 31 PRO HB3 H 1 2.061 0.013 . 2 . . . . 537 Pro HB3 . 17639 1 367 . 1 1 31 31 PRO HG2 H 1 1.973 0.027 . 2 . . . . 537 Pro HG2 . 17639 1 368 . 1 1 31 31 PRO HG3 H 1 1.921 0.004 . 2 . . . . 537 Pro HG3 . 17639 1 369 . 1 1 31 31 PRO HD2 H 1 3.618 0.011 . 2 . . . . 537 Pro HD2 . 17639 1 370 . 1 1 31 31 PRO HD3 H 1 3.469 0.015 . 2 . . . . 537 Pro HD3 . 17639 1 371 . 1 1 31 31 PRO C C 13 178.231 0.000 . 1 . . . A 537 PRO C . 17639 1 372 . 1 1 31 31 PRO CA C 13 64.466 0.105 . 1 . . . A 537 PRO CA . 17639 1 373 . 1 1 31 31 PRO CB C 13 31.972 0.132 . 1 . . . A 537 PRO CB . 17639 1 374 . 1 1 31 31 PRO CG C 13 27.856 0.086 . 1 . . . A 537 PRO CG . 17639 1 375 . 1 1 31 31 PRO CD C 13 50.382 0.033 . 1 . . . A 537 PRO CD . 17639 1 376 . 1 1 32 32 ALA H H 1 7.964 0.011 . 1 . . . A 538 ALA H . 17639 1 377 . 1 1 32 32 ALA HA H 1 4.233 0.003 . 1 . . . A 538 ALA HA . 17639 1 378 . 1 1 32 32 ALA HB1 H 1 1.416 0.009 . 1 . . . . 538 Ala HB2 . 17639 1 379 . 1 1 32 32 ALA HB2 H 1 1.416 0.009 . 1 . . . . 538 Ala HB2 . 17639 1 380 . 1 1 32 32 ALA HB3 H 1 1.416 0.009 . 1 . . . . 538 Ala HB2 . 17639 1 381 . 1 1 32 32 ALA C C 13 178.222 0.013 . 1 . . . A 538 ALA C . 17639 1 382 . 1 1 32 32 ALA CA C 13 53.588 0.084 . 1 . . . A 538 ALA CA . 17639 1 383 . 1 1 32 32 ALA CB C 13 18.897 0.066 . 1 . . . A 538 ALA CB . 17639 1 384 . 1 1 32 32 ALA N N 15 120.681 0.062 . 1 . . . A 538 ALA N . 17639 1 385 . 1 1 33 33 ALA H H 1 8.086 0.008 . 1 . . . A 539 ALA H . 17639 1 386 . 1 1 33 33 ALA HA H 1 4.121 0.014 . 1 . . . A 539 ALA HA . 17639 1 387 . 1 1 33 33 ALA HB1 H 1 1.370 0.011 . 1 . . . . 539 Ala HB2 . 17639 1 388 . 1 1 33 33 ALA HB2 H 1 1.370 0.011 . 1 . . . . 539 Ala HB2 . 17639 1 389 . 1 1 33 33 ALA HB3 H 1 1.370 0.011 . 1 . . . . 539 Ala HB2 . 17639 1 390 . 1 1 33 33 ALA C C 13 177.829 0.006 . 1 . . . A 539 ALA C . 17639 1 391 . 1 1 33 33 ALA CA C 13 53.489 0.109 . 1 . . . A 539 ALA CA . 17639 1 392 . 1 1 33 33 ALA CB C 13 19.078 0.134 . 1 . . . A 539 ALA CB . 17639 1 393 . 1 1 33 33 ALA N N 15 120.127 0.028 . 1 . . . A 539 ALA N . 17639 1 394 . 1 1 34 34 GLU H H 1 8.024 0.011 . 1 . . . A 540 GLU H . 17639 1 395 . 1 1 34 34 GLU HA H 1 4.089 0.008 . 1 . . . A 540 GLU HA . 17639 1 396 . 1 1 34 34 GLU HB2 H 1 2.048 0.013 . 2 . . . . 540 Glu HB2 . 17639 1 397 . 1 1 34 34 GLU HG2 H 1 2.271 0.010 . 2 . . . . 540 Glu HG# . 17639 1 398 . 1 1 34 34 GLU HG3 H 1 2.271 0.010 . 2 . . . . 540 Glu HG# . 17639 1 399 . 1 1 34 34 GLU C C 13 177.433 0.006 . 1 . . . A 540 GLU C . 17639 1 400 . 1 1 34 34 GLU CA C 13 58.200 0.047 . 1 . . . A 540 GLU CA . 17639 1 401 . 1 1 34 34 GLU CB C 13 30.042 0.013 . 1 . . . A 540 GLU CB . 17639 1 402 . 1 1 34 34 GLU CG C 13 36.539 0.138 . 1 . . . A 540 GLU CG . 17639 1 403 . 1 1 34 34 GLU N N 15 117.522 0.062 . 1 . . . A 540 GLU N . 17639 1 404 . 1 1 35 35 GLY H H 1 8.197 0.017 . 1 . . . A 541 GLY H . 17639 1 405 . 1 1 35 35 GLY HA2 H 1 3.923 0.005 . 2 . . . . 541 Gly QA . 17639 1 406 . 1 1 35 35 GLY HA3 H 1 3.923 0.005 . 2 . . . . 541 Gly QA . 17639 1 407 . 1 1 35 35 GLY C C 13 174.539 0.016 . 1 . . . A 541 GLY C . 17639 1 408 . 1 1 35 35 GLY CA C 13 46.040 0.115 . 1 . . . A 541 GLY CA . 17639 1 409 . 1 1 35 35 GLY N N 15 107.393 0.044 . 1 . . . A 541 GLY N . 17639 1 410 . 1 1 36 36 ILE H H 1 7.754 0.012 . 1 . . . A 542 ILE H . 17639 1 411 . 1 1 36 36 ILE HA H 1 4.050 0.010 . 1 . . . A 542 ILE HA . 17639 1 412 . 1 1 36 36 ILE HB H 1 1.865 0.007 . 1 . . . A 542 ILE HB . 17639 1 413 . 1 1 36 36 ILE HG12 H 1 1.507 0.006 . 2 . . . . 542 Ile HG12 . 17639 1 414 . 1 1 36 36 ILE HG13 H 1 1.141 0.008 . 2 . . . . 542 Ile HG13 . 17639 1 415 . 1 1 36 36 ILE HG21 H 1 0.872 0.000 . 2 . . . . 542 Ile QG2 . 17639 1 416 . 1 1 36 36 ILE HG22 H 1 0.872 0.000 . 2 . . . . 542 Ile QG2 . 17639 1 417 . 1 1 36 36 ILE HG23 H 1 0.872 0.000 . 2 . . . . 542 Ile QG2 . 17639 1 418 . 1 1 36 36 ILE HD11 H 1 0.831 0.009 . 2 . . . . 542 Ile QD1 . 17639 1 419 . 1 1 36 36 ILE HD12 H 1 0.831 0.009 . 2 . . . . 542 Ile QD1 . 17639 1 420 . 1 1 36 36 ILE HD13 H 1 0.831 0.009 . 2 . . . . 542 Ile QD1 . 17639 1 421 . 1 1 36 36 ILE C C 13 175.882 0.009 . 1 . . . A 542 ILE C . 17639 1 422 . 1 1 36 36 ILE CA C 13 62.173 0.134 . 1 . . . A 542 ILE CA . 17639 1 423 . 1 1 36 36 ILE CB C 13 38.554 0.103 . 1 . . . A 542 ILE CB . 17639 1 424 . 1 1 36 36 ILE CG1 C 13 27.868 0.085 . 1 . . . A 542 ILE CG1 . 17639 1 425 . 1 1 36 36 ILE CG2 C 13 17.795 0.000 . 1 . . . A 542 ILE CG2 . 17639 1 426 . 1 1 36 36 ILE CD1 C 13 13.292 0.050 . 1 . . . A 542 ILE CD1 . 17639 1 427 . 1 1 36 36 ILE N N 15 119.328 0.049 . 1 . . . A 542 ILE N . 17639 1 428 . 1 1 37 37 TYR H H 1 8.164 0.009 . 1 . . . A 543 TYR H . 17639 1 429 . 1 1 37 37 TYR HA H 1 4.503 0.008 . 1 . . . A 543 TYR HA . 17639 1 430 . 1 1 37 37 TYR HB2 H 1 2.962 0.018 . 2 . . . . 543 Tyr HB2 . 17639 1 431 . 1 1 37 37 TYR HB3 H 1 3.091 0.011 . 2 . . . . 543 Tyr HB3 . 17639 1 432 . 1 1 37 37 TYR HD1 H 1 7.056 0.006 . 3 . . . . 543 Tyr HD# . 17639 1 433 . 1 1 37 37 TYR HD2 H 1 7.056 0.006 . 3 . . . . 543 Tyr HD# . 17639 1 434 . 1 1 37 37 TYR HE1 H 1 6.784 0.010 . 3 . . . . 543 Tyr HE# . 17639 1 435 . 1 1 37 37 TYR HE2 H 1 6.784 0.010 . 3 . . . . 543 Tyr HE# . 17639 1 436 . 1 1 37 37 TYR C C 13 176.009 0.032 . 1 . . . A 543 TYR C . 17639 1 437 . 1 1 37 37 TYR CA C 13 59.031 0.110 . 1 . . . A 543 TYR CA . 17639 1 438 . 1 1 37 37 TYR CB C 13 38.890 0.103 . 1 . . . A 543 TYR CB . 17639 1 439 . 1 1 37 37 TYR CD2 C 13 133.004 0.047 . 3 . . . A 543 TYR CD2 . 17639 1 440 . 1 1 37 37 TYR CE2 C 13 118.304 0.099 . 3 . . . A 543 TYR CE2 . 17639 1 441 . 1 1 37 37 TYR N N 15 122.539 0.069 . 1 . . . A 543 TYR N . 17639 1 442 . 1 1 38 38 ILE H H 1 8.066 0.012 . 1 . . . A 544 ILE H . 17639 1 443 . 1 1 38 38 ILE HA H 1 3.941 0.014 . 1 . . . A 544 ILE HA . 17639 1 444 . 1 1 38 38 ILE HB H 1 1.887 0.010 . 1 . . . A 544 ILE HB . 17639 1 445 . 1 1 38 38 ILE HG12 H 1 1.582 0.017 . 2 . . . . 544 Ile HG12 . 17639 1 446 . 1 1 38 38 ILE HG13 H 1 1.205 0.014 . 2 . . . . 544 Ile HG13 . 17639 1 447 . 1 1 38 38 ILE HG21 H 1 0.891 0.000 . 2 . . . . 544 Ile QG2 . 17639 1 448 . 1 1 38 38 ILE HG22 H 1 0.891 0.000 . 2 . . . . 544 Ile QG2 . 17639 1 449 . 1 1 38 38 ILE HG23 H 1 0.891 0.000 . 2 . . . . 544 Ile QG2 . 17639 1 450 . 1 1 38 38 ILE HD11 H 1 0.862 0.008 . 2 . . . . 544 Ile QD1 . 17639 1 451 . 1 1 38 38 ILE HD12 H 1 0.862 0.008 . 2 . . . . 544 Ile QD1 . 17639 1 452 . 1 1 38 38 ILE HD13 H 1 0.862 0.008 . 2 . . . . 544 Ile QD1 . 17639 1 453 . 1 1 38 38 ILE C C 13 176.620 0.024 . 1 . . . A 544 ILE C . 17639 1 454 . 1 1 38 38 ILE CA C 13 62.238 0.114 . 1 . . . A 544 ILE CA . 17639 1 455 . 1 1 38 38 ILE CB C 13 38.498 0.137 . 1 . . . A 544 ILE CB . 17639 1 456 . 1 1 38 38 ILE CG1 C 13 27.842 0.029 . 1 . . . A 544 ILE CG1 . 17639 1 457 . 1 1 38 38 ILE CG2 C 13 18.010 0.000 . 1 . . . A 544 ILE CG2 . 17639 1 458 . 1 1 38 38 ILE N N 15 120.761 0.070 . 1 . . . A 544 ILE N . 17639 1 459 . 1 1 39 39 GLU H H 1 8.432 0.007 . 1 . . . A 545 GLU H . 17639 1 460 . 1 1 39 39 GLU HA H 1 4.033 0.009 . 1 . . . A 545 GLU HA . 17639 1 461 . 1 1 39 39 GLU HB2 H 1 2.006 0.004 . 2 . . . . 545 Glu HB2 . 17639 1 462 . 1 1 39 39 GLU HG2 H 1 2.254 0.006 . 2 . . . . 545 Glu HG# . 17639 1 463 . 1 1 39 39 GLU HG3 H 1 2.254 0.006 . 2 . . . . 545 Glu HG# . 17639 1 464 . 1 1 39 39 GLU C C 13 177.860 0.007 . 1 . . . A 545 GLU C . 17639 1 465 . 1 1 39 39 GLU CA C 13 58.554 0.087 . 1 . . . A 545 GLU CA . 17639 1 466 . 1 1 39 39 GLU CB C 13 29.808 0.123 . 1 . . . A 545 GLU CB . 17639 1 467 . 1 1 39 39 GLU CG C 13 36.417 0.072 . 1 . . . A 545 GLU CG . 17639 1 468 . 1 1 39 39 GLU N N 15 122.322 0.103 . 1 . . . A 545 GLU N . 17639 1 469 . 1 1 40 40 GLY H H 1 8.147 0.006 . 1 . . . A 546 GLY H . 17639 1 470 . 1 1 40 40 GLY HA2 H 1 3.901 0.008 . 2 . . . . 546 Gly QA . 17639 1 471 . 1 1 40 40 GLY HA3 H 1 3.901 0.008 . 2 . . . . 546 Gly QA . 17639 1 472 . 1 1 40 40 GLY C C 13 174.685 0.032 . 1 . . . A 546 GLY C . 17639 1 473 . 1 1 40 40 GLY CA C 13 46.095 0.110 . 1 . . . A 546 GLY CA . 17639 1 474 . 1 1 40 40 GLY N N 15 107.479 0.075 . 1 . . . A 546 GLY N . 17639 1 475 . 1 1 41 41 LEU H H 1 7.825 0.006 . 1 . . . A 547 LEU H . 17639 1 476 . 1 1 41 41 LEU HA H 1 4.282 0.016 . 1 . . . A 547 LEU HA . 17639 1 477 . 1 1 41 41 LEU HB2 H 1 1.627 0.014 . 2 . . . . 547 Leu HB2 . 17639 1 478 . 1 1 41 41 LEU HG H 1 1.641 0.000 . 1 . . . A 547 LEU HG . 17639 1 479 . 1 1 41 41 LEU HD11 H 1 0.866 0.006 . 2 . . . . 547 Leu HD1 . 17639 1 480 . 1 1 41 41 LEU HD12 H 1 0.866 0.006 . 2 . . . . 547 Leu HD1 . 17639 1 481 . 1 1 41 41 LEU HD13 H 1 0.866 0.006 . 2 . . . . 547 Leu HD1 . 17639 1 482 . 1 1 41 41 LEU HD21 H 1 0.855 0.006 . 2 . . . . 547 Leu QD2 . 17639 1 483 . 1 1 41 41 LEU HD22 H 1 0.855 0.006 . 2 . . . . 547 Leu QD2 . 17639 1 484 . 1 1 41 41 LEU HD23 H 1 0.855 0.006 . 2 . . . . 547 Leu QD2 . 17639 1 485 . 1 1 41 41 LEU C C 13 177.290 0.003 . 1 . . . A 547 LEU C . 17639 1 486 . 1 1 41 41 LEU CA C 13 56.170 0.013 . 1 . . . A 547 LEU CA . 17639 1 487 . 1 1 41 41 LEU CB C 13 42.853 0.051 . 1 . . . A 547 LEU CB . 17639 1 488 . 1 1 41 41 LEU CG C 13 27.166 0.068 . 1 . . . A 547 LEU CG . 17639 1 489 . 1 1 41 41 LEU CD1 C 13 25.495 0.000 . 2 . . . A 547 LEU CD1 . 17639 1 490 . 1 1 41 41 LEU CD2 C 13 24.138 0.027 . 2 . . . A 547 LEU CD2 . 17639 1 491 . 1 1 41 41 LEU N N 15 120.035 0.050 . 1 . . . A 547 LEU N . 17639 1 492 . 1 1 42 42 MET H H 1 7.989 0.004 . 1 . . . A 548 MET H . 17639 1 493 . 1 1 42 42 MET HA H 1 4.345 0.019 . 1 . . . A 548 MET HA . 17639 1 494 . 1 1 42 42 MET HB2 H 1 1.989 0.008 . 2 . . . . 548 Met HB2 . 17639 1 495 . 1 1 42 42 MET HG2 H 1 2.514 0.005 . 2 . . . . 548 Met HG2 . 17639 1 496 . 1 1 42 42 MET HG3 H 1 2.465 0.010 . 2 . . . . 548 Met HG3 . 17639 1 497 . 1 1 42 42 MET HE1 H 1 2.013 0.004 . 2 . . . . 548 Met HE# . 17639 1 498 . 1 1 42 42 MET HE2 H 1 2.013 0.004 . 2 . . . . 548 Met HE# . 17639 1 499 . 1 1 42 42 MET HE3 H 1 2.013 0.004 . 2 . . . . 548 Met HE# . 17639 1 500 . 1 1 42 42 MET C C 13 176.201 0.015 . 1 . . . A 548 MET C . 17639 1 501 . 1 1 42 42 MET CA C 13 55.759 0.119 . 1 . . . A 548 MET CA . 17639 1 502 . 1 1 42 42 MET CB C 13 32.842 0.175 . 1 . . . A 548 MET CB . 17639 1 503 . 1 1 42 42 MET CG C 13 32.481 0.062 . 1 . . . A 548 MET CG . 17639 1 504 . 1 1 42 42 MET CE C 13 17.221 0.044 . 1 . . . A 548 MET CE . 17639 1 505 . 1 1 42 42 MET N N 15 115.999 0.059 . 1 . . . A 548 MET N . 17639 1 506 . 1 1 43 43 HIS H H 1 8.070 0.009 . 1 . . . A 549 HIS H . 17639 1 507 . 1 1 43 43 HIS HA H 1 4.636 0.011 . 1 . . . A 549 HIS HA . 17639 1 508 . 1 1 43 43 HIS HB2 H 1 3.161 0.019 . 2 . . . . 549 His HB2 . 17639 1 509 . 1 1 43 43 HIS HB3 H 1 3.095 0.004 . 2 . . . . 549 His HB3 . 17639 1 510 . 1 1 43 43 HIS HD2 H 1 7.064 0.007 . 1 . . . . 549 His HD2 . 17639 1 511 . 1 1 43 43 HIS HE1 H 1 7.985 0.014 . 1 . . . . 549 His HE1 . 17639 1 512 . 1 1 43 43 HIS C C 13 175.236 0.029 . 1 . . . A 549 HIS C . 17639 1 513 . 1 1 43 43 HIS CA C 13 56.676 0.084 . 1 . . . A 549 HIS CA . 17639 1 514 . 1 1 43 43 HIS CB C 13 30.633 0.083 . 1 . . . A 549 HIS CB . 17639 1 515 . 1 1 43 43 HIS CD2 C 13 119.955 0.248 . 1 . . . A 549 HIS CD2 . 17639 1 516 . 1 1 43 43 HIS CE1 C 13 137.931 0.140 . 1 . . . A 549 HIS CE1 . 17639 1 517 . 1 1 43 43 HIS N N 15 118.429 0.079 . 1 . . . A 549 HIS N . 17639 1 518 . 1 1 44 44 ASN H H 1 8.264 0.009 . 1 . . . A 550 ASN H . 17639 1 519 . 1 1 44 44 ASN HA H 1 4.681 0.014 . 1 . . . A 550 ASN HA . 17639 1 520 . 1 1 44 44 ASN HB2 H 1 2.837 0.000 . 2 . . . . 550 Asn HB2 . 17639 1 521 . 1 1 44 44 ASN HB3 H 1 2.776 0.000 . 2 . . . . 550 Asn HB3 . 17639 1 522 . 1 1 44 44 ASN HD21 H 1 7.576 0.000 . 2 . . . . 550 Asn HD21 . 17639 1 523 . 1 1 44 44 ASN HD22 H 1 6.882 0.000 . 2 . . . . 550 Asn HD22 . 17639 1 524 . 1 1 44 44 ASN C C 13 175.490 0.006 . 1 . . . A 550 ASN C . 17639 1 525 . 1 1 44 44 ASN CA C 13 53.654 0.172 . 1 . . . A 550 ASN CA . 17639 1 526 . 1 1 44 44 ASN CB C 13 39.012 0.048 . 1 . . . A 550 ASN CB . 17639 1 527 . 1 1 44 44 ASN N N 15 118.991 0.023 . 1 . . . A 550 ASN N . 17639 1 528 . 1 1 44 44 ASN ND2 N 15 111.980 0.011 . 1 . . . A 550 ASN ND2 . 17639 1 529 . 1 1 45 45 GLN H H 1 8.476 0.008 . 1 . . . A 551 GLN H . 17639 1 530 . 1 1 45 45 GLN HA H 1 4.308 0.009 . 1 . . . A 551 GLN HA . 17639 1 531 . 1 1 45 45 GLN HB2 H 1 2.171 0.033 . 2 . . . . 551 Gln HB2 . 17639 1 532 . 1 1 45 45 GLN HB3 H 1 1.973 0.025 . 2 . . . . 551 Gln HB3 . 17639 1 533 . 1 1 45 45 GLN HG2 H 1 2.330 0.017 . 2 . . . . 551 Gln HG# . 17639 1 534 . 1 1 45 45 GLN HG3 H 1 2.330 0.017 . 2 . . . . 551 Gln HG# . 17639 1 535 . 1 1 45 45 GLN HE21 H 1 7.487 0.005 . 2 . . . . 551 Gln HE21 . 17639 1 536 . 1 1 45 45 GLN HE22 H 1 6.771 0.005 . 2 . . . . 551 Gln HE22 . 17639 1 537 . 1 1 45 45 GLN C C 13 175.822 0.030 . 1 . . . A 551 GLN C . 17639 1 538 . 1 1 45 45 GLN CA C 13 56.643 0.139 . 1 . . . A 551 GLN CA . 17639 1 539 . 1 1 45 45 GLN CB C 13 29.066 0.034 . 1 . . . A 551 GLN CB . 17639 1 540 . 1 1 45 45 GLN CG C 13 33.643 0.099 . 1 . . . A 551 GLN CG . 17639 1 541 . 1 1 45 45 GLN N N 15 120.293 0.049 . 1 . . . A 551 GLN N . 17639 1 542 . 1 1 45 45 GLN NE2 N 15 111.677 0.077 . 1 . . . A 551 GLN NE2 . 17639 1 543 . 1 1 46 46 ASP H H 1 8.313 0.004 . 1 . . . A 552 ASP H . 17639 1 544 . 1 1 46 46 ASP HA H 1 4.561 0.009 . 1 . . . A 552 ASP HA . 17639 1 545 . 1 1 46 46 ASP HB2 H 1 2.691 0.016 . 2 . . . . 552 Asp HB2 . 17639 1 546 . 1 1 46 46 ASP C C 13 176.791 0.011 . 1 . . . A 552 ASP C . 17639 1 547 . 1 1 46 46 ASP CA C 13 55.323 0.124 . 1 . . . A 552 ASP CA . 17639 1 548 . 1 1 46 46 ASP CB C 13 41.312 0.111 . 1 . . . A 552 ASP CB . 17639 1 549 . 1 1 46 46 ASP N N 15 119.795 0.043 . 1 . . . A 552 ASP N . 17639 1 550 . 1 1 47 47 GLY H H 1 8.188 0.004 . 1 . . . A 553 GLY H . 17639 1 551 . 1 1 47 47 GLY HA2 H 1 3.938 0.009 . 2 . . . . 553 Gly QA . 17639 1 552 . 1 1 47 47 GLY HA3 H 1 3.938 0.009 . 2 . . . . 553 Gly QA . 17639 1 553 . 1 1 47 47 GLY C C 13 174.488 0.017 . 1 . . . A 553 GLY C . 17639 1 554 . 1 1 47 47 GLY CA C 13 45.853 0.065 . 1 . . . A 553 GLY CA . 17639 1 555 . 1 1 47 47 GLY N N 15 108.046 0.070 . 1 . . . A 553 GLY N . 17639 1 556 . 1 1 48 48 LEU H H 1 8.208 0.014 . 1 . . . A 554 LEU H . 17639 1 557 . 1 1 48 48 LEU HA H 1 4.294 0.019 . 1 . . . A 554 LEU HA . 17639 1 558 . 1 1 48 48 LEU HB2 H 1 1.704 0.004 . 2 . . . . 554 Leu HB2 . 17639 1 559 . 1 1 48 48 LEU HG H 1 1.632 0.016 . 1 . . . A 554 LEU HG . 17639 1 560 . 1 1 48 48 LEU HD11 H 1 0.872 0.008 . 2 . . . . 554 Leu HD1 . 17639 1 561 . 1 1 48 48 LEU HD12 H 1 0.872 0.008 . 2 . . . . 554 Leu HD1 . 17639 1 562 . 1 1 48 48 LEU HD13 H 1 0.872 0.008 . 2 . . . . 554 Leu HD1 . 17639 1 563 . 1 1 48 48 LEU C C 13 177.482 0.014 . 1 . . . A 554 LEU C . 17639 1 564 . 1 1 48 48 LEU CA C 13 56.499 0.042 . 1 . . . A 554 LEU CA . 17639 1 565 . 1 1 48 48 LEU CB C 13 42.804 0.043 . 1 . . . A 554 LEU CB . 17639 1 566 . 1 1 48 48 LEU CG C 13 27.176 0.070 . 1 . . . A 554 LEU CG . 17639 1 567 . 1 1 48 48 LEU CD1 C 13 24.706 0.000 . 2 . . . A 554 LEU CD1 . 17639 1 568 . 1 1 48 48 LEU N N 15 121.617 0.024 . 1 . . . A 554 LEU N . 17639 1 569 . 1 1 49 49 ILE H H 1 8.122 0.005 . 1 . . . A 555 ILE H . 17639 1 570 . 1 1 49 49 ILE HA H 1 4.065 0.016 . 1 . . . A 555 ILE HA . 17639 1 571 . 1 1 49 49 ILE HB H 1 1.934 0.024 . 1 . . . A 555 ILE HB . 17639 1 572 . 1 1 49 49 ILE HG12 H 1 1.542 0.007 . 2 . . . . 555 Ile HG12 . 17639 1 573 . 1 1 49 49 ILE HG13 H 1 1.159 0.014 . 2 . . . . 555 Ile HG13 . 17639 1 574 . 1 1 49 49 ILE HG21 H 1 0.862 0.005 . 2 . . . . 555 Ile QG2 . 17639 1 575 . 1 1 49 49 ILE HG22 H 1 0.862 0.005 . 2 . . . . 555 Ile QG2 . 17639 1 576 . 1 1 49 49 ILE HG23 H 1 0.862 0.005 . 2 . . . . 555 Ile QG2 . 17639 1 577 . 1 1 49 49 ILE HD11 H 1 0.821 0.005 . 2 . . . . 555 Ile QD1 . 17639 1 578 . 1 1 49 49 ILE HD12 H 1 0.821 0.005 . 2 . . . . 555 Ile QD1 . 17639 1 579 . 1 1 49 49 ILE HD13 H 1 0.821 0.005 . 2 . . . . 555 Ile QD1 . 17639 1 580 . 1 1 49 49 ILE C C 13 176.531 0.008 . 1 . . . A 555 ILE C . 17639 1 581 . 1 1 49 49 ILE CA C 13 62.080 0.128 . 1 . . . A 555 ILE CA . 17639 1 582 . 1 1 49 49 ILE CB C 13 38.160 0.038 . 1 . . . A 555 ILE CB . 17639 1 583 . 1 1 49 49 ILE CG1 C 13 28.423 0.000 . 1 . . . A 555 ILE CG1 . 17639 1 584 . 1 1 49 49 ILE CG2 C 13 18.092 0.000 . 1 . . . A 555 ILE CG2 . 17639 1 585 . 1 1 49 49 ILE CD1 C 13 13.360 0.037 . 1 . . . A 555 ILE CD1 . 17639 1 586 . 1 1 49 49 ILE N N 15 117.777 0.050 . 1 . . . A 555 ILE N . 17639 1 587 . 1 1 50 50 CYS H H 1 8.330 0.008 . 1 . . . A 556 CYS H . 17639 1 588 . 1 1 50 50 CYS HA H 1 4.554 0.010 . 1 . . . A 556 CYS HA . 17639 1 589 . 1 1 50 50 CYS HB2 H 1 3.178 0.008 . 2 . . . . 556 Cys HB2 . 17639 1 590 . 1 1 50 50 CYS HB3 H 1 3.020 0.036 . 2 . . . . 556 Cys HB3 . 17639 1 591 . 1 1 50 50 CYS C C 13 175.354 0.009 . 1 . . . A 556 CYS C . 17639 1 592 . 1 1 50 50 CYS CA C 13 56.208 0.098 . 1 . . . A 556 CYS CA . 17639 1 593 . 1 1 50 50 CYS CB C 13 41.139 0.152 . 1 . . . A 556 CYS CB . 17639 1 594 . 1 1 50 50 CYS N N 15 119.677 0.073 . 1 . . . A 556 CYS N . 17639 1 595 . 1 1 51 51 GLY H H 1 8.236 0.004 . 1 . . . A 557 GLY H . 17639 1 596 . 1 1 51 51 GLY HA2 H 1 3.937 0.010 . 2 . . . . 557 Gly QA . 17639 1 597 . 1 1 51 51 GLY HA3 H 1 3.937 0.010 . 2 . . . . 557 Gly QA . 17639 1 598 . 1 1 51 51 GLY C C 13 173.846 0.016 . 1 . . . A 557 GLY C . 17639 1 599 . 1 1 51 51 GLY CA C 13 45.777 0.063 . 1 . . . A 557 GLY CA . 17639 1 600 . 1 1 51 51 GLY N N 15 108.585 0.085 . 1 . . . A 557 GLY N . 17639 1 601 . 1 1 52 52 LEU H H 1 7.934 0.010 . 1 . . . A 558 LEU H . 17639 1 602 . 1 1 52 52 LEU HA H 1 4.299 0.003 . 1 . . . A 558 LEU HA . 17639 1 603 . 1 1 52 52 LEU HB2 H 1 1.696 0.008 . 2 . . . . 558 Leu HB2 . 17639 1 604 . 1 1 52 52 LEU HG H 1 1.659 0.025 . 1 . . . A 558 LEU HG . 17639 1 605 . 1 1 52 52 LEU HD11 H 1 0.870 0.007 . 2 . . . . 558 Leu HD1 . 17639 1 606 . 1 1 52 52 LEU HD12 H 1 0.870 0.007 . 2 . . . . 558 Leu HD1 . 17639 1 607 . 1 1 52 52 LEU HD13 H 1 0.870 0.007 . 2 . . . . 558 Leu HD1 . 17639 1 608 . 1 1 52 52 LEU C C 13 176.883 0.007 . 1 . . . A 558 LEU C . 17639 1 609 . 1 1 52 52 LEU CA C 13 55.460 0.081 . 1 . . . A 558 LEU CA . 17639 1 610 . 1 1 52 52 LEU CB C 13 42.753 0.067 . 1 . . . A 558 LEU CB . 17639 1 611 . 1 1 52 52 LEU CG C 13 27.133 0.034 . 1 . . . A 558 LEU CG . 17639 1 612 . 1 1 52 52 LEU CD1 C 13 25.361 0.132 . 2 . . . A 558 LEU CD1 . 17639 1 613 . 1 1 52 52 LEU CD2 C 13 23.812 0.000 . 2 . . . A 558 LEU CD2 . 17639 1 614 . 1 1 52 52 LEU N N 15 120.509 0.030 . 1 . . . A 558 LEU N . 17639 1 615 . 1 1 53 53 ARG H H 1 8.109 0.005 . 1 . . . A 559 ARG H . 17639 1 616 . 1 1 53 53 ARG HA H 1 4.356 0.006 . 1 . . . A 559 ARG HA . 17639 1 617 . 1 1 53 53 ARG HB2 H 1 1.915 0.014 . 2 . . . . 559 Arg HB2 . 17639 1 618 . 1 1 53 53 ARG HB3 H 1 1.759 0.002 . 2 . . . . 559 Arg HB3 . 17639 1 619 . 1 1 53 53 ARG HG2 H 1 1.675 0.014 . 2 . . . . 559 Arg HG2 . 17639 1 620 . 1 1 53 53 ARG HG3 H 1 1.608 0.031 . 2 . . . . 559 Arg HG3 . 17639 1 621 . 1 1 53 53 ARG HD2 H 1 3.165 0.007 . 2 . . . . 559 Arg HD# . 17639 1 622 . 1 1 53 53 ARG HD3 H 1 3.165 0.007 . 2 . . . . 559 Arg HD# . 17639 1 623 . 1 1 53 53 ARG C C 13 175.184 0.004 . 1 . . . A 559 ARG C . 17639 1 624 . 1 1 53 53 ARG CA C 13 55.918 0.080 . 1 . . . A 559 ARG CA . 17639 1 625 . 1 1 53 53 ARG CB C 13 31.046 0.187 . 1 . . . A 559 ARG CB . 17639 1 626 . 1 1 53 53 ARG CG C 13 27.296 0.063 . 1 . . . A 559 ARG CG . 17639 1 627 . 1 1 53 53 ARG CD C 13 43.463 0.066 . 1 . . . A 559 ARG CD . 17639 1 628 . 1 1 53 53 ARG N N 15 120.139 0.098 . 1 . . . A 559 ARG N . 17639 1 629 . 1 1 54 54 GLN H H 1 7.922 0.004 . 1 . . . A 560 GLN H . 17639 1 630 . 1 1 54 54 GLN HA H 1 4.139 0.010 . 1 . . . A 560 GLN HA . 17639 1 631 . 1 1 54 54 GLN HB2 H 1 2.110 0.024 . 2 . . . . 560 Gln HB2 . 17639 1 632 . 1 1 54 54 GLN HB3 H 1 1.907 0.007 . 2 . . . . 560 Gln HB3 . 17639 1 633 . 1 1 54 54 GLN HG2 H 1 2.286 0.008 . 2 . . . . 560 Gln HG# . 17639 1 634 . 1 1 54 54 GLN HG3 H 1 2.286 0.008 . 2 . . . . 560 Gln HG# . 17639 1 635 . 1 1 54 54 GLN HE21 H 1 7.510 0.004 . 2 . . . . 560 Gln HE21 . 17639 1 636 . 1 1 54 54 GLN HE22 H 1 6.809 0.004 . 2 . . . . 560 Gln HE22 . 17639 1 637 . 1 1 54 54 GLN C C 13 180.427 0.000 . 1 . . . A 560 GLN C . 17639 1 638 . 1 1 54 54 GLN CA C 13 57.450 0.156 . 1 . . . A 560 GLN CA . 17639 1 639 . 1 1 54 54 GLN CB C 13 30.768 0.232 . 1 . . . A 560 GLN CB . 17639 1 640 . 1 1 54 54 GLN CG C 13 34.731 0.277 . 1 . . . A 560 GLN CG . 17639 1 641 . 1 1 54 54 GLN N N 15 126.050 0.059 . 1 . . . A 560 GLN N . 17639 1 642 . 1 1 54 54 GLN NE2 N 15 111.968 0.218 . 1 . . . A 560 GLN NE2 . 17639 1 stop_ save_