data_19383 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19383 _Entry.Title ; NMR Structure of the Complete Internal Fusion Loop mutant I544A from Ebolavirus GP2 at pH 5.5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-07-22 _Entry.Accession_date 2013-07-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Lukas Tamm . K. . 19383 2 Sonia Gregory . M. . 19383 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' . 19383 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Ebolavirus . 19383 'Fusion Loop' . 19383 I544A . 19383 peptide . 19383 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19383 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 190 19383 '15N chemical shifts' 47 19383 '1H chemical shifts' 333 19383 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-05-05 2013-07-22 update BMRB 'update entry citation' 19383 1 . . 2014-04-07 2013-07-22 original author 'original release' 19383 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19383 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24696482 _Citation.Full_citation . _Citation.Title 'Ebolavirus Entry Requires a Compact Hydrophobic Fist at the Tip of the Fusion Loop.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Virol.' _Citation.Journal_name_full 'Journal of virology' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sonia Gregory . M. . 19383 1 2 Per Larsson . . . 19383 1 3 Elizabeth Nelson . A. . 19383 1 4 Peter Kasson . M. . 19383 1 5 Judith White . M. . 19383 1 6 Lukas Tamm . K. . 19383 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19383 _Assembly.ID 1 _Assembly.Name 'Complete Internal Fusion Loop mutant I544A from Ebolavirus GP2' _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 entity 1 $entity A . yes native no no . . . 19383 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 50 50 SG . . . . . . . . . . 19383 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19383 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 IGLAWIPYFGPAAEGIYAEG LMHNQDGLICGLRQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq A507-Q560 _Entity.Polymer_author_seq_details 'all disulfide bound' _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 I544A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5905.660 _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 98.15 98.15 1.28e-30 . . . . 19383 1 2 no BMRB 17639 . Ebolavirus_Fusion_Loop_pH_7.0 . . . . . 100.00 54 98.15 98.15 1.28e-30 . . . . 19383 1 3 no BMRB 19052 . Ebolavirus_Fusion_Loop_L529A/I544A . . . . . 100.00 54 98.15 98.15 1.42e-30 . . . . 19383 1 4 no PDB 2LCY . "Nmr Structure Of The Complete Internal Fusion Loop From Ebolavirus Gp2 At Ph 5.5" . . . . . 100.00 54 98.15 98.15 1.28e-30 . . . . 19383 1 5 no PDB 2LCZ . "Nmr Structure Of The Complete Internal Fusion Loop From Ebolavirus Gp2 At Ph 7.0" . . . . . 100.00 54 98.15 98.15 1.28e-30 . . . . 19383 1 6 no PDB 2M5F . "Nmr Structure Of The Complete Internal Fusion Loop Mutant L529a/i544a From Ebolavirus Gp2 At Ph 5.5" . . . . . 100.00 54 98.15 98.15 1.42e-30 . . . . 19383 1 7 no PDB 2MB1 . "Nmr Structure Of The Complete Internal Fusion Loop Mutant I544a From Ebolavirus Gp2 At Ph 5.5" . . . . . 100.00 54 100.00 100.00 2.25e-31 . . . . 19383 1 8 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 7.73e-31 . . . . 19383 1 9 no GB AAA96744 . "envelope glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 98.15 98.15 5.04e-31 . . . . 19383 1 10 no GB AAB37095 . "virion spike glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 98.15 98.15 5.09e-31 . . . . 19383 1 11 no GB AAB81004 . "glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 98.15 98.15 5.04e-31 . . . . 19383 1 12 no GB AAC54887 . "virion spike glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 98.15 98.15 5.04e-31 . . . . 19383 1 13 no GB AAC57989 . "virion spike glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 98.15 98.15 6.28e-31 . . . . 19383 1 14 no REF NP_066246 . "spike glycoprotein [Zaire ebolavirus]" . . . . . 100.00 676 98.15 98.15 5.04e-31 . . . . 19383 1 15 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 98.15 98.15 6.28e-31 . . . . 19383 1 16 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 5.09e-31 . . . . 19383 1 17 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 98.15 98.15 5.04e-31 . . . . 19383 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 . 19383 1 2 508 GLN . 19383 1 3 509 PRO . 19383 1 4 510 LYS . 19383 1 5 511 CYS . 19383 1 6 512 ASN . 19383 1 7 513 PRO . 19383 1 8 514 ASN . 19383 1 9 515 LEU . 19383 1 10 516 HIS . 19383 1 11 517 TYR . 19383 1 12 518 TRP . 19383 1 13 519 THR . 19383 1 14 520 THR . 19383 1 15 521 GLN . 19383 1 16 522 ASP . 19383 1 17 523 GLU . 19383 1 18 524 GLY . 19383 1 19 525 ALA . 19383 1 20 526 ALA . 19383 1 21 527 ILE . 19383 1 22 528 GLY . 19383 1 23 529 LEU . 19383 1 24 530 ALA . 19383 1 25 531 TRP . 19383 1 26 532 ILE . 19383 1 27 533 PRO . 19383 1 28 534 TYR . 19383 1 29 535 PHE . 19383 1 30 536 GLY . 19383 1 31 537 PRO . 19383 1 32 538 ALA . 19383 1 33 539 ALA . 19383 1 34 540 GLU . 19383 1 35 541 GLY . 19383 1 36 542 ILE . 19383 1 37 543 TYR . 19383 1 38 544 ALA . 19383 1 39 545 GLU . 19383 1 40 546 GLY . 19383 1 41 547 LEU . 19383 1 42 548 MET . 19383 1 43 549 HIS . 19383 1 44 550 ASN . 19383 1 45 551 GLN . 19383 1 46 552 ASP . 19383 1 47 553 GLY . 19383 1 48 554 LEU . 19383 1 49 555 ILE . 19383 1 50 556 CYS . 19383 1 51 557 GLY . 19383 1 52 558 LEU . 19383 1 53 559 ARG . 19383 1 54 560 GLN . 19383 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 19383 1 . GLN 2 2 19383 1 . PRO 3 3 19383 1 . LYS 4 4 19383 1 . CYS 5 5 19383 1 . ASN 6 6 19383 1 . PRO 7 7 19383 1 . ASN 8 8 19383 1 . LEU 9 9 19383 1 . HIS 10 10 19383 1 . TYR 11 11 19383 1 . TRP 12 12 19383 1 . THR 13 13 19383 1 . THR 14 14 19383 1 . GLN 15 15 19383 1 . ASP 16 16 19383 1 . GLU 17 17 19383 1 . GLY 18 18 19383 1 . ALA 19 19 19383 1 . ALA 20 20 19383 1 . ILE 21 21 19383 1 . GLY 22 22 19383 1 . LEU 23 23 19383 1 . ALA 24 24 19383 1 . TRP 25 25 19383 1 . ILE 26 26 19383 1 . PRO 27 27 19383 1 . TYR 28 28 19383 1 . PHE 29 29 19383 1 . GLY 30 30 19383 1 . PRO 31 31 19383 1 . ALA 32 32 19383 1 . ALA 33 33 19383 1 . GLU 34 34 19383 1 . GLY 35 35 19383 1 . ILE 36 36 19383 1 . TYR 37 37 19383 1 . ALA 38 38 19383 1 . GLU 39 39 19383 1 . GLY 40 40 19383 1 . LEU 41 41 19383 1 . MET 42 42 19383 1 . HIS 43 43 19383 1 . ASN 44 44 19383 1 . GLN 45 45 19383 1 . ASP 46 46 19383 1 . GLY 47 47 19383 1 . LEU 48 48 19383 1 . ILE 49 49 19383 1 . CYS 50 50 19383 1 . GLY 51 51 19383 1 . LEU 52 52 19383 1 . ARG 53 53 19383 1 . GLN 54 54 19383 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 19383 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 186536 organism . Ebolavirus Ebolavirus . . Viruses . Ebolavirus 'Zaire ebolavirus' . . . . . . . . . . . . . . . . . . . . . 19383 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 19383 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET41a . . . . . . 19383 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19383 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details '30 mM Phosphate buffer; 50 mM NaCl; pH 5.5' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'I544A Ebov FL' '[U-99% 13C; U-99% 15N]' . . 1 $entity . . 600 . . uM . . . . 19383 1 2 'potassium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 19383 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19383 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19383 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19383 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19383 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 . pH 19383 1 pressure 1 . atm 19383 1 temperature 273 . K 19383 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19383 _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.' . . 19383 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19383 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 19383 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19383 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 19383 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 19383 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19383 1 2 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19383 1 3 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19383 1 4 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19383 1 5 '3D 1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19383 1 6 '3D 1H-13C NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19383 1 7 '3D C(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19383 1 8 '3D H(CCO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19383 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19383 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $CNS _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19383 _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 . . . . . . . . . 19383 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19383 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 19383 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 19383 _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' 1 $sample_1 . 19383 1 2 '2D 1H-13C HSQC' 1 $sample_1 . 19383 1 3 '3D CBCA(CO)NH' 1 $sample_1 . 19383 1 4 '3D HNCO' 1 $sample_1 . 19383 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 4.023 0.017 . 1 . . . A 507 ALA HA . 19383 1 2 . 1 1 1 1 ALA HB1 H 1 1.399 0.017 . 1 . . . A 507 ALA QB . 19383 1 3 . 1 1 1 1 ALA HB2 H 1 1.399 0.017 . 1 . . . A 507 ALA QB . 19383 1 4 . 1 1 1 1 ALA HB3 H 1 1.399 0.017 . 1 . . . A 507 ALA QB . 19383 1 5 . 1 1 1 1 ALA C C 13 180.691 0.000 . 1 . . . A 507 ALA C . 19383 1 6 . 1 1 1 1 ALA CA C 13 51.624 0.144 . 1 . . . A 507 ALA CA . 19383 1 7 . 1 1 1 1 ALA CB C 13 19.230 0.064 . 1 . . . A 507 ALA CB . 19383 1 8 . 1 1 2 2 GLN H H 1 8.575 0.003 . 1 . . . A 508 GLN H . 19383 1 9 . 1 1 2 2 GLN HA H 1 4.607 0.005 . 1 . . . A 508 GLN HA . 19383 1 10 . 1 1 2 2 GLN HB2 H 1 1.849 0.000 . 2 . . . A 508 GLN QB . 19383 1 11 . 1 1 2 2 GLN HB3 H 1 1.849 0.000 . 2 . . . A 508 GLN QB . 19383 1 12 . 1 1 2 2 GLN CA C 13 53.627 0.000 . 1 . . . A 508 GLN CA . 19383 1 13 . 1 1 2 2 GLN CB C 13 28.849 0.000 . 1 . . . A 508 GLN CB . 19383 1 14 . 1 1 2 2 GLN N N 15 120.721 0.030 . 1 . . . A 508 GLN N . 19383 1 15 . 1 1 3 3 PRO HA H 1 4.329 0.013 . 1 . . . A 509 PRO HA . 19383 1 16 . 1 1 3 3 PRO HB2 H 1 2.186 0.022 . 2 . . . A 509 PRO QB . 19383 1 17 . 1 1 3 3 PRO HB3 H 1 2.186 0.022 . 2 . . . A 509 PRO QB . 19383 1 18 . 1 1 3 3 PRO HG2 H 1 1.884 0.036 . 2 . . . A 509 PRO QG . 19383 1 19 . 1 1 3 3 PRO HG3 H 1 1.884 0.036 . 2 . . . A 509 PRO QG . 19383 1 20 . 1 1 3 3 PRO HD2 H 1 3.619 0.058 . 2 . . . A 509 PRO QD . 19383 1 21 . 1 1 3 3 PRO HD3 H 1 3.619 0.058 . 2 . . . A 509 PRO QD . 19383 1 22 . 1 1 3 3 PRO C C 13 177.740 0.000 . 1 . . . A 509 PRO C . 19383 1 23 . 1 1 3 3 PRO CA C 13 63.094 0.151 . 1 . . . A 509 PRO CA . 19383 1 24 . 1 1 3 3 PRO CB C 13 32.083 0.382 . 1 . . . A 509 PRO CB . 19383 1 25 . 1 1 3 3 PRO CG C 13 27.277 0.005 . 1 . . . A 509 PRO CG . 19383 1 26 . 1 1 3 3 PRO CD C 13 50.569 0.097 . 1 . . . A 509 PRO CD . 19383 1 27 . 1 1 4 4 LYS H H 1 8.330 0.009 . 1 . . . A 510 LYS H . 19383 1 28 . 1 1 4 4 LYS HA H 1 4.233 0.054 . 1 . . . A 510 LYS HA . 19383 1 29 . 1 1 4 4 LYS HB2 H 1 1.706 0.022 . 2 . . . A 510 LYS HB2 . 19383 1 30 . 1 1 4 4 LYS HB3 H 1 1.652 0.005 . 2 . . . A 510 LYS HB3 . 19383 1 31 . 1 1 4 4 LYS HG2 H 1 1.358 0.023 . 2 . . . A 510 LYS QG . 19383 1 32 . 1 1 4 4 LYS HG3 H 1 1.358 0.023 . 2 . . . A 510 LYS QG . 19383 1 33 . 1 1 4 4 LYS HD2 H 1 1.588 0.005 . 2 . . . A 510 LYS QD . 19383 1 34 . 1 1 4 4 LYS HD3 H 1 1.588 0.005 . 2 . . . A 510 LYS QD . 19383 1 35 . 1 1 4 4 LYS HE2 H 1 3.057 0.006 . 2 . . . A 510 LYS QE . 19383 1 36 . 1 1 4 4 LYS HE3 H 1 3.057 0.006 . 2 . . . A 510 LYS QE . 19383 1 37 . 1 1 4 4 LYS C C 13 177.951 0.000 . 1 . . . A 510 LYS C . 19383 1 38 . 1 1 4 4 LYS CA C 13 55.910 0.215 . 1 . . . A 510 LYS CA . 19383 1 39 . 1 1 4 4 LYS CB C 13 32.985 0.132 . 1 . . . A 510 LYS CB . 19383 1 40 . 1 1 4 4 LYS CG C 13 24.667 0.147 . 1 . . . A 510 LYS CG . 19383 1 41 . 1 1 4 4 LYS CD C 13 28.959 0.043 . 1 . . . A 510 LYS CD . 19383 1 42 . 1 1 4 4 LYS CE C 13 41.970 0.184 . 1 . . . A 510 LYS CE . 19383 1 43 . 1 1 4 4 LYS N N 15 121.228 0.040 . 1 . . . A 510 LYS N . 19383 1 44 . 1 1 5 5 CYS H H 1 8.284 0.014 . 1 . . . A 511 CYS H . 19383 1 45 . 1 1 5 5 CYS HA H 1 4.562 0.005 . 1 . . . A 511 CYS HA . 19383 1 46 . 1 1 5 5 CYS HB2 H 1 2.940 0.042 . 2 . . . A 511 CYS QB . 19383 1 47 . 1 1 5 5 CYS HB3 H 1 2.940 0.042 . 2 . . . A 511 CYS QB . 19383 1 48 . 1 1 5 5 CYS C C 13 180.885 0.000 . 1 . . . A 511 CYS C . 19383 1 49 . 1 1 5 5 CYS CA C 13 55.085 0.160 . 1 . . . A 511 CYS CA . 19383 1 50 . 1 1 5 5 CYS CB C 13 41.809 0.242 . 1 . . . A 511 CYS CB . 19383 1 51 . 1 1 5 5 CYS N N 15 119.374 0.106 . 1 . . . A 511 CYS N . 19383 1 52 . 1 1 6 6 ASN H H 1 8.614 0.009 . 1 . . . A 512 ASN H . 19383 1 53 . 1 1 6 6 ASN HA H 1 4.898 0.007 . 1 . . . A 512 ASN HA . 19383 1 54 . 1 1 6 6 ASN HB2 H 1 2.758 0.006 . 2 . . . A 512 ASN HB2 . 19383 1 55 . 1 1 6 6 ASN HB3 H 1 2.616 0.029 . 2 . . . A 512 ASN HB3 . 19383 1 56 . 1 1 6 6 ASN HD22 H 1 6.876 0.000 . 2 . . . A 512 ASN HD22 . 19383 1 57 . 1 1 6 6 ASN CA C 13 50.921 0.122 . 1 . . . A 512 ASN CA . 19383 1 58 . 1 1 6 6 ASN CB C 13 39.105 0.151 . 1 . . . A 512 ASN CB . 19383 1 59 . 1 1 6 6 ASN N N 15 122.292 0.069 . 1 . . . A 512 ASN N . 19383 1 60 . 1 1 7 7 PRO HA H 1 4.294 0.018 . 1 . . . A 513 PRO HA . 19383 1 61 . 1 1 7 7 PRO HB2 H 1 2.100 0.009 . 2 . . . A 513 PRO QB . 19383 1 62 . 1 1 7 7 PRO HB3 H 1 2.100 0.009 . 2 . . . A 513 PRO QB . 19383 1 63 . 1 1 7 7 PRO HG2 H 1 1.850 0.020 . 2 . . . A 513 PRO QG . 19383 1 64 . 1 1 7 7 PRO HG3 H 1 1.850 0.020 . 2 . . . A 513 PRO QG . 19383 1 65 . 1 1 7 7 PRO HD2 H 1 3.704 0.010 . 2 . . . A 513 PRO QD . 19383 1 66 . 1 1 7 7 PRO HD3 H 1 3.704 0.010 . 2 . . . A 513 PRO QD . 19383 1 67 . 1 1 7 7 PRO C C 13 177.920 0.000 . 1 . . . A 513 PRO C . 19383 1 68 . 1 1 7 7 PRO CA C 13 63.373 0.086 . 1 . . . A 513 PRO CA . 19383 1 69 . 1 1 7 7 PRO CB C 13 31.880 0.116 . 1 . . . A 513 PRO CB . 19383 1 70 . 1 1 7 7 PRO CG C 13 27.123 0.157 . 1 . . . A 513 PRO CG . 19383 1 71 . 1 1 7 7 PRO CD C 13 50.698 0.150 . 1 . . . A 513 PRO CD . 19383 1 72 . 1 1 8 8 ASN H H 1 8.285 0.006 . 1 . . . A 514 ASN H . 19383 1 73 . 1 1 8 8 ASN HA H 1 4.557 0.016 . 1 . . . A 514 ASN HA . 19383 1 74 . 1 1 8 8 ASN HB2 H 1 2.749 0.008 . 2 . . . A 514 ASN HB2 . 19383 1 75 . 1 1 8 8 ASN HB3 H 1 2.614 0.017 . 2 . . . A 514 ASN HB3 . 19383 1 76 . 1 1 8 8 ASN HD21 H 1 7.560 0.001 . 2 . . . A 514 ASN HD21 . 19383 1 77 . 1 1 8 8 ASN HD22 H 1 6.818 0.000 . 2 . . . A 514 ASN HD22 . 19383 1 78 . 1 1 8 8 ASN C C 13 179.369 0.000 . 1 . . . A 514 ASN C . 19383 1 79 . 1 1 8 8 ASN CA C 13 53.454 0.257 . 1 . . . A 514 ASN CA . 19383 1 80 . 1 1 8 8 ASN CB C 13 38.954 0.162 . 1 . . . A 514 ASN CB . 19383 1 81 . 1 1 8 8 ASN N N 15 117.476 0.031 . 1 . . . A 514 ASN N . 19383 1 82 . 1 1 9 9 LEU H H 1 7.770 0.005 . 1 . . . A 515 LEU H . 19383 1 83 . 1 1 9 9 LEU HA H 1 4.154 0.006 . 1 . . . A 515 LEU HA . 19383 1 84 . 1 1 9 9 LEU HB2 H 1 1.394 0.020 . 2 . . . A 515 LEU QB . 19383 1 85 . 1 1 9 9 LEU HB3 H 1 1.394 0.020 . 2 . . . A 515 LEU QB . 19383 1 86 . 1 1 9 9 LEU HG H 1 1.445 0.037 . 1 . . . A 515 LEU HG . 19383 1 87 . 1 1 9 9 LEU HD11 H 1 0.749 0.016 . 1 . . . A 515 LEU QQD . 19383 1 88 . 1 1 9 9 LEU HD12 H 1 0.749 0.016 . 1 . . . A 515 LEU QQD . 19383 1 89 . 1 1 9 9 LEU HD13 H 1 0.749 0.016 . 1 . . . A 515 LEU QQD . 19383 1 90 . 1 1 9 9 LEU HD21 H 1 0.749 0.016 . 1 . . . A 515 LEU QQD . 19383 1 91 . 1 1 9 9 LEU HD22 H 1 0.749 0.016 . 1 . . . A 515 LEU QQD . 19383 1 92 . 1 1 9 9 LEU HD23 H 1 0.749 0.016 . 1 . . . A 515 LEU QQD . 19383 1 93 . 1 1 9 9 LEU C C 13 177.719 0.000 . 1 . . . A 515 LEU C . 19383 1 94 . 1 1 9 9 LEU CA C 13 55.268 0.242 . 1 . . . A 515 LEU CA . 19383 1 95 . 1 1 9 9 LEU CB C 13 42.079 0.074 . 1 . . . A 515 LEU CB . 19383 1 96 . 1 1 9 9 LEU CG C 13 27.318 0.279 . 1 . . . A 515 LEU CG . 19383 1 97 . 1 1 9 9 LEU CD1 C 13 23.609 0.066 . 1 . . . A 515 LEU CD1 . 19383 1 98 . 1 1 9 9 LEU N N 15 121.054 0.027 . 1 . . . A 515 LEU N . 19383 1 99 . 1 1 10 10 HIS H H 1 8.126 0.007 . 1 . . . A 516 HIS H . 19383 1 100 . 1 1 10 10 HIS HA H 1 4.451 0.004 . 1 . . . A 516 HIS HA . 19383 1 101 . 1 1 10 10 HIS HB2 H 1 2.882 0.024 . 2 . . . A 516 HIS QB . 19383 1 102 . 1 1 10 10 HIS HB3 H 1 2.882 0.024 . 2 . . . A 516 HIS QB . 19383 1 103 . 1 1 10 10 HIS C C 13 179.871 0.000 . 1 . . . A 516 HIS C . 19383 1 104 . 1 1 10 10 HIS CA C 13 55.414 0.252 . 1 . . . A 516 HIS CA . 19383 1 105 . 1 1 10 10 HIS CB C 13 28.867 0.080 . 1 . . . A 516 HIS CB . 19383 1 106 . 1 1 10 10 HIS N N 15 117.461 0.086 . 1 . . . A 516 HIS N . 19383 1 107 . 1 1 11 11 TYR H H 1 8.101 0.011 . 1 . . . A 517 TYR H . 19383 1 108 . 1 1 11 11 TYR HA H 1 4.222 0.021 . 1 . . . A 517 TYR HA . 19383 1 109 . 1 1 11 11 TYR HB3 H 1 2.708 0.017 . 1 . . . A 517 TYR HB3 . 19383 1 110 . 1 1 11 11 TYR HD1 H 1 6.964 0.000 . 3 . . . A 517 TYR QD . 19383 1 111 . 1 1 11 11 TYR HD2 H 1 6.964 0.000 . 3 . . . A 517 TYR QD . 19383 1 112 . 1 1 11 11 TYR HE1 H 1 6.695 0.002 . 3 . . . A 517 TYR QE . 19383 1 113 . 1 1 11 11 TYR HE2 H 1 6.695 0.002 . 3 . . . A 517 TYR QE . 19383 1 114 . 1 1 11 11 TYR C C 13 178.883 0.000 . 1 . . . A 517 TYR C . 19383 1 115 . 1 1 11 11 TYR CA C 13 59.410 0.818 . 1 . . . A 517 TYR CA . 19383 1 116 . 1 1 11 11 TYR CB C 13 38.843 0.181 . 1 . . . A 517 TYR CB . 19383 1 117 . 1 1 11 11 TYR N N 15 120.302 0.135 . 1 . . . A 517 TYR N . 19383 1 118 . 1 1 12 12 TRP H H 1 7.665 0.005 . 1 . . . A 518 TRP H . 19383 1 119 . 1 1 12 12 TRP HA H 1 4.569 0.018 . 1 . . . A 518 TRP HA . 19383 1 120 . 1 1 12 12 TRP HB2 H 1 3.193 0.025 . 2 . . . A 518 TRP QB . 19383 1 121 . 1 1 12 12 TRP HB3 H 1 3.193 0.025 . 2 . . . A 518 TRP QB . 19383 1 122 . 1 1 12 12 TRP HE3 H 1 7.411 0.014 . 1 . . . A 518 TRP HE3 . 19383 1 123 . 1 1 12 12 TRP C C 13 178.468 0.000 . 1 . . . A 518 TRP C . 19383 1 124 . 1 1 12 12 TRP CA C 13 57.501 0.051 . 1 . . . A 518 TRP CA . 19383 1 125 . 1 1 12 12 TRP CB C 13 29.619 0.247 . 1 . . . A 518 TRP CB . 19383 1 126 . 1 1 12 12 TRP N N 15 118.660 0.066 . 1 . . . A 518 TRP N . 19383 1 127 . 1 1 13 13 THR H H 1 7.894 0.004 . 1 . . . A 519 THR H . 19383 1 128 . 1 1 13 13 THR HA H 1 4.351 0.004 . 1 . . . A 519 THR HA . 19383 1 129 . 1 1 13 13 THR HB H 1 4.179 0.013 . 1 . . . A 519 THR HB . 19383 1 130 . 1 1 13 13 THR HG21 H 1 1.054 0.019 . 1 . . . A 519 THR QG2 . 19383 1 131 . 1 1 13 13 THR HG22 H 1 1.054 0.019 . 1 . . . A 519 THR QG2 . 19383 1 132 . 1 1 13 13 THR HG23 H 1 1.054 0.019 . 1 . . . A 519 THR QG2 . 19383 1 133 . 1 1 13 13 THR C C 13 179.594 0.000 . 1 . . . A 519 THR C . 19383 1 134 . 1 1 13 13 THR CA C 13 61.654 0.195 . 1 . . . A 519 THR CA . 19383 1 135 . 1 1 13 13 THR CB C 13 69.859 0.153 . 1 . . . A 519 THR CB . 19383 1 136 . 1 1 13 13 THR CG2 C 13 21.440 0.118 . 1 . . . A 519 THR CG2 . 19383 1 137 . 1 1 13 13 THR N N 15 112.373 0.035 . 1 . . . A 519 THR N . 19383 1 138 . 1 1 14 14 THR H H 1 7.957 0.008 . 1 . . . A 520 THR H . 19383 1 139 . 1 1 14 14 THR HA H 1 4.256 0.049 . 1 . . . A 520 THR HA . 19383 1 140 . 1 1 14 14 THR HB H 1 4.156 0.025 . 1 . . . A 520 THR HB . 19383 1 141 . 1 1 14 14 THR HG21 H 1 1.080 0.014 . 1 . . . A 520 THR QG2 . 19383 1 142 . 1 1 14 14 THR HG22 H 1 1.080 0.014 . 1 . . . A 520 THR QG2 . 19383 1 143 . 1 1 14 14 THR HG23 H 1 1.080 0.014 . 1 . . . A 520 THR QG2 . 19383 1 144 . 1 1 14 14 THR C C 13 179.419 0.000 . 1 . . . A 520 THR C . 19383 1 145 . 1 1 14 14 THR CA C 13 62.019 0.068 . 1 . . . A 520 THR CA . 19383 1 146 . 1 1 14 14 THR CB C 13 69.709 0.084 . 1 . . . A 520 THR CB . 19383 1 147 . 1 1 14 14 THR CG2 C 13 21.636 0.091 . 1 . . . A 520 THR CG2 . 19383 1 148 . 1 1 14 14 THR N N 15 114.438 0.041 . 1 . . . A 520 THR N . 19383 1 149 . 1 1 15 15 GLN H H 1 8.224 0.005 . 1 . . . A 521 GLN H . 19383 1 150 . 1 1 15 15 GLN HA H 1 4.175 0.022 . 1 . . . A 521 GLN HA . 19383 1 151 . 1 1 15 15 GLN HB2 H 1 1.853 0.020 . 2 . . . A 521 GLN QB . 19383 1 152 . 1 1 15 15 GLN HB3 H 1 1.853 0.020 . 2 . . . A 521 GLN QB . 19383 1 153 . 1 1 15 15 GLN HG2 H 1 2.202 0.016 . 2 . . . A 521 GLN QG . 19383 1 154 . 1 1 15 15 GLN HG3 H 1 2.202 0.016 . 2 . . . A 521 GLN QG . 19383 1 155 . 1 1 15 15 GLN HE21 H 1 6.669 0.016 . 2 . . . A 521 GLN HE21 . 19383 1 156 . 1 1 15 15 GLN HE22 H 1 7.381 0.000 . 2 . . . A 521 GLN HE22 . 19383 1 157 . 1 1 15 15 GLN C C 13 178.345 0.000 . 1 . . . A 521 GLN C . 19383 1 158 . 1 1 15 15 GLN CA C 13 56.302 0.158 . 1 . . . A 521 GLN CA . 19383 1 159 . 1 1 15 15 GLN CB C 13 29.118 0.157 . 1 . . . A 521 GLN CB . 19383 1 160 . 1 1 15 15 GLN CG C 13 34.128 0.243 . 1 . . . A 521 GLN CG . 19383 1 161 . 1 1 15 15 GLN N N 15 121.453 0.053 . 1 . . . A 521 GLN N . 19383 1 162 . 1 1 16 16 ASP H H 1 8.155 0.022 . 1 . . . A 522 ASP H . 19383 1 163 . 1 1 16 16 ASP HA H 1 4.461 0.038 . 1 . . . A 522 ASP HA . 19383 1 164 . 1 1 16 16 ASP HB2 H 1 2.567 0.018 . 2 . . . A 522 ASP QB . 19383 1 165 . 1 1 16 16 ASP HB3 H 1 2.567 0.018 . 2 . . . A 522 ASP QB . 19383 1 166 . 1 1 16 16 ASP C C 13 177.838 0.000 . 1 . . . A 522 ASP C . 19383 1 167 . 1 1 16 16 ASP CA C 13 54.741 0.134 . 1 . . . A 522 ASP CA . 19383 1 168 . 1 1 16 16 ASP CB C 13 40.847 0.088 . 1 . . . A 522 ASP CB . 19383 1 169 . 1 1 16 16 ASP N N 15 120.227 0.092 . 1 . . . A 522 ASP N . 19383 1 170 . 1 1 17 17 GLU H H 1 8.250 0.010 . 1 . . . A 523 GLU H . 19383 1 171 . 1 1 17 17 GLU HA H 1 4.102 0.020 . 1 . . . A 523 GLU HA . 19383 1 172 . 1 1 17 17 GLU HB2 H 1 1.970 0.042 . 2 . . . A 523 GLU QB . 19383 1 173 . 1 1 17 17 GLU HB3 H 1 1.970 0.042 . 2 . . . A 523 GLU QB . 19383 1 174 . 1 1 17 17 GLU HG2 H 1 2.217 0.013 . 2 . . . A 523 GLU QG . 19383 1 175 . 1 1 17 17 GLU HG3 H 1 2.217 0.013 . 2 . . . A 523 GLU QG . 19383 1 176 . 1 1 17 17 GLU C C 13 177.165 0.000 . 1 . . . A 523 GLU C . 19383 1 177 . 1 1 17 17 GLU CA C 13 57.161 0.141 . 1 . . . A 523 GLU CA . 19383 1 178 . 1 1 17 17 GLU CB C 13 29.153 0.234 . 1 . . . A 523 GLU CB . 19383 1 179 . 1 1 17 17 GLU CG C 13 34.970 0.231 . 1 . . . A 523 GLU CG . 19383 1 180 . 1 1 17 17 GLU N N 15 120.511 0.061 . 1 . . . A 523 GLU N . 19383 1 181 . 1 1 18 18 GLY H H 1 8.308 0.008 . 1 . . . A 524 GLY H . 19383 1 182 . 1 1 18 18 GLY HA2 H 1 3.784 0.016 . 2 . . . A 524 GLY QA . 19383 1 183 . 1 1 18 18 GLY HA3 H 1 3.784 0.016 . 2 . . . A 524 GLY QA . 19383 1 184 . 1 1 18 18 GLY C C 13 179.999 0.000 . 1 . . . A 524 GLY C . 19383 1 185 . 1 1 18 18 GLY CA C 13 45.791 0.143 . 1 . . . A 524 GLY CA . 19383 1 186 . 1 1 18 18 GLY N N 15 108.395 0.068 . 1 . . . A 524 GLY N . 19383 1 187 . 1 1 19 19 ALA H H 1 7.884 0.005 . 1 . . . A 525 ALA H . 19383 1 188 . 1 1 19 19 ALA HA H 1 4.139 0.018 . 1 . . . A 525 ALA HA . 19383 1 189 . 1 1 19 19 ALA HB1 H 1 1.293 0.021 . 1 . . . A 525 ALA QB . 19383 1 190 . 1 1 19 19 ALA HB2 H 1 1.293 0.021 . 1 . . . A 525 ALA QB . 19383 1 191 . 1 1 19 19 ALA HB3 H 1 1.293 0.021 . 1 . . . A 525 ALA QB . 19383 1 192 . 1 1 19 19 ALA C C 13 176.642 0.000 . 1 . . . A 525 ALA C . 19383 1 193 . 1 1 19 19 ALA CA C 13 52.706 0.207 . 1 . . . A 525 ALA CA . 19383 1 194 . 1 1 19 19 ALA CB C 13 19.148 0.128 . 1 . . . A 525 ALA CB . 19383 1 195 . 1 1 19 19 ALA N N 15 123.026 0.082 . 1 . . . A 525 ALA N . 19383 1 196 . 1 1 20 20 ALA H H 1 8.027 0.007 . 1 . . . A 526 ALA H . 19383 1 197 . 1 1 20 20 ALA HA H 1 4.164 0.009 . 1 . . . A 526 ALA HA . 19383 1 198 . 1 1 20 20 ALA HB1 H 1 1.298 0.024 . 1 . . . A 526 ALA QB . 19383 1 199 . 1 1 20 20 ALA HB2 H 1 1.298 0.024 . 1 . . . A 526 ALA QB . 19383 1 200 . 1 1 20 20 ALA HB3 H 1 1.298 0.024 . 1 . . . A 526 ALA QB . 19383 1 201 . 1 1 20 20 ALA C C 13 176.320 0.000 . 1 . . . A 526 ALA C . 19383 1 202 . 1 1 20 20 ALA CA C 13 52.788 0.087 . 1 . . . A 526 ALA CA . 19383 1 203 . 1 1 20 20 ALA CB C 13 19.055 0.064 . 1 . . . A 526 ALA CB . 19383 1 204 . 1 1 20 20 ALA N N 15 121.593 0.053 . 1 . . . A 526 ALA N . 19383 1 205 . 1 1 21 21 ILE H H 1 7.913 0.016 . 1 . . . A 527 ILE H . 19383 1 206 . 1 1 21 21 ILE HA H 1 3.874 0.017 . 1 . . . A 527 ILE HA . 19383 1 207 . 1 1 21 21 ILE HB H 1 1.754 0.019 . 1 . . . A 527 ILE HB . 19383 1 208 . 1 1 21 21 ILE HG12 H 1 1.410 0.015 . 2 . . . A 527 ILE HG12 . 19383 1 209 . 1 1 21 21 ILE HG13 H 1 1.050 0.010 . 2 . . . A 527 ILE HG13 . 19383 1 210 . 1 1 21 21 ILE HG21 H 1 0.775 0.004 . 1 . . . A 527 ILE HG2 . 19383 1 211 . 1 1 21 21 ILE HG22 H 1 0.775 0.004 . 1 . . . A 527 ILE HG2 . 19383 1 212 . 1 1 21 21 ILE HG23 H 1 0.775 0.004 . 1 . . . A 527 ILE HG2 . 19383 1 213 . 1 1 21 21 ILE HD11 H 1 0.740 0.021 . 1 . . . A 527 ILE HD1 . 19383 1 214 . 1 1 21 21 ILE HD12 H 1 0.740 0.021 . 1 . . . A 527 ILE HD1 . 19383 1 215 . 1 1 21 21 ILE HD13 H 1 0.740 0.021 . 1 . . . A 527 ILE HD1 . 19383 1 216 . 1 1 21 21 ILE C C 13 177.983 0.000 . 1 . . . A 527 ILE C . 19383 1 217 . 1 1 21 21 ILE CA C 13 61.894 0.142 . 1 . . . A 527 ILE CA . 19383 1 218 . 1 1 21 21 ILE CB C 13 38.485 0.201 . 1 . . . A 527 ILE CB . 19383 1 219 . 1 1 21 21 ILE CG1 C 13 27.787 0.135 . 1 . . . A 527 ILE CG1 . 19383 1 220 . 1 1 21 21 ILE CG2 C 13 17.624 0.065 . 1 . . . A 527 ILE CG2 . 19383 1 221 . 1 1 21 21 ILE CD1 C 13 13.276 0.124 . 1 . . . A 527 ILE CD1 . 19383 1 222 . 1 1 21 21 ILE N N 15 117.907 0.045 . 1 . . . A 527 ILE N . 19383 1 223 . 1 1 22 22 GLY H H 1 8.045 0.009 . 1 . . . A 528 GLY H . 19383 1 224 . 1 1 22 22 GLY HA2 H 1 3.822 0.021 . 2 . . . A 528 GLY QA . 19383 1 225 . 1 1 22 22 GLY HA3 H 1 3.822 0.021 . 2 . . . A 528 GLY QA . 19383 1 226 . 1 1 22 22 GLY C C 13 180.040 0.000 . 1 . . . A 528 GLY C . 19383 1 227 . 1 1 22 22 GLY CA C 13 45.877 0.067 . 1 . . . A 528 GLY CA . 19383 1 228 . 1 1 22 22 GLY N N 15 109.328 0.060 . 1 . . . A 528 GLY N . 19383 1 229 . 1 1 23 23 LEU H H 1 8.083 0.013 . 1 . . . A 529 LEU H . 19383 1 230 . 1 1 23 23 LEU HA H 1 4.076 0.004 . 1 . . . A 529 LEU HA . 19383 1 231 . 1 1 23 23 LEU HB2 H 1 1.476 0.003 . 2 . . . A 529 LEU QB . 19383 1 232 . 1 1 23 23 LEU HB3 H 1 1.476 0.003 . 2 . . . A 529 LEU QB . 19383 1 233 . 1 1 23 23 LEU HD11 H 1 0.746 0.004 . 1 . . . A 529 LEU QQD . 19383 1 234 . 1 1 23 23 LEU HD12 H 1 0.746 0.004 . 1 . . . A 529 LEU QQD . 19383 1 235 . 1 1 23 23 LEU HD13 H 1 0.746 0.004 . 1 . . . A 529 LEU QQD . 19383 1 236 . 1 1 23 23 LEU HD21 H 1 0.746 0.004 . 1 . . . A 529 LEU QQD . 19383 1 237 . 1 1 23 23 LEU HD22 H 1 0.746 0.004 . 1 . . . A 529 LEU QQD . 19383 1 238 . 1 1 23 23 LEU HD23 H 1 0.746 0.004 . 1 . . . A 529 LEU QQD . 19383 1 239 . 1 1 23 23 LEU C C 13 177.413 0.000 . 1 . . . A 529 LEU C . 19383 1 240 . 1 1 23 23 LEU CA C 13 55.759 0.225 . 1 . . . A 529 LEU CA . 19383 1 241 . 1 1 23 23 LEU CB C 13 42.321 0.267 . 1 . . . A 529 LEU CB . 19383 1 242 . 1 1 23 23 LEU CD1 C 13 25.309 0.000 . 1 . . . A 529 LEU CD1 . 19383 1 243 . 1 1 23 23 LEU N N 15 119.297 0.071 . 1 . . . A 529 LEU N . 19383 1 244 . 1 1 24 24 ALA H H 1 8.015 0.004 . 1 . . . A 530 ALA H . 19383 1 245 . 1 1 24 24 ALA HA H 1 4.035 0.005 . 1 . . . A 530 ALA HA . 19383 1 246 . 1 1 24 24 ALA HB1 H 1 1.289 0.016 . 1 . . . A 530 ALA QB . 19383 1 247 . 1 1 24 24 ALA HB2 H 1 1.289 0.016 . 1 . . . A 530 ALA QB . 19383 1 248 . 1 1 24 24 ALA HB3 H 1 1.289 0.016 . 1 . . . A 530 ALA QB . 19383 1 249 . 1 1 24 24 ALA C C 13 177.142 0.000 . 1 . . . A 530 ALA C . 19383 1 250 . 1 1 24 24 ALA CA C 13 53.814 0.291 . 1 . . . A 530 ALA CA . 19383 1 251 . 1 1 24 24 ALA CB C 13 18.780 0.244 . 1 . . . A 530 ALA CB . 19383 1 252 . 1 1 24 24 ALA N N 15 120.355 0.080 . 1 . . . A 530 ALA N . 19383 1 253 . 1 1 25 25 TRP H H 1 7.398 0.005 . 1 . . . A 531 TRP H . 19383 1 254 . 1 1 25 25 TRP HA H 1 4.589 0.020 . 1 . . . A 531 TRP HA . 19383 1 255 . 1 1 25 25 TRP HB2 H 1 3.363 0.010 . 2 . . . A 531 TRP HB2 . 19383 1 256 . 1 1 25 25 TRP HB3 H 1 3.162 0.012 . 2 . . . A 531 TRP HB3 . 19383 1 257 . 1 1 25 25 TRP HE3 H 1 7.417 0.000 . 1 . . . A 531 TRP HE3 . 19383 1 258 . 1 1 25 25 TRP C C 13 177.968 0.000 . 1 . . . A 531 TRP C . 19383 1 259 . 1 1 25 25 TRP CA C 13 56.378 0.008 . 1 . . . A 531 TRP CA . 19383 1 260 . 1 1 25 25 TRP CB C 13 29.409 0.185 . 1 . . . A 531 TRP CB . 19383 1 261 . 1 1 25 25 TRP N N 15 114.575 0.041 . 1 . . . A 531 TRP N . 19383 1 262 . 1 1 26 26 ILE H H 1 7.197 0.011 . 1 . . . A 532 ILE H . 19383 1 263 . 1 1 26 26 ILE HA H 1 3.768 0.015 . 1 . . . A 532 ILE HA . 19383 1 264 . 1 1 26 26 ILE HG12 H 1 1.648 0.005 . 2 . . . A 532 ILE HG12 . 19383 1 265 . 1 1 26 26 ILE HG13 H 1 0.999 0.000 . 2 . . . A 532 ILE HG13 . 19383 1 266 . 1 1 26 26 ILE HG21 H 1 0.773 0.041 . 1 . . . A 532 ILE HG2 . 19383 1 267 . 1 1 26 26 ILE HG22 H 1 0.773 0.041 . 1 . . . A 532 ILE HG2 . 19383 1 268 . 1 1 26 26 ILE HG23 H 1 0.773 0.041 . 1 . . . A 532 ILE HG2 . 19383 1 269 . 1 1 26 26 ILE HD11 H 1 0.601 0.087 . 1 . . . A 532 ILE HD1 . 19383 1 270 . 1 1 26 26 ILE HD12 H 1 0.601 0.087 . 1 . . . A 532 ILE HD1 . 19383 1 271 . 1 1 26 26 ILE HD13 H 1 0.601 0.087 . 1 . . . A 532 ILE HD1 . 19383 1 272 . 1 1 26 26 ILE CA C 13 63.813 0.079 . 1 . . . A 532 ILE CA . 19383 1 273 . 1 1 26 26 ILE CG2 C 13 17.424 0.086 . 1 . . . A 532 ILE CG2 . 19383 1 274 . 1 1 26 26 ILE CD1 C 13 13.313 0.089 . 1 . . . A 532 ILE CD1 . 19383 1 275 . 1 1 26 26 ILE N N 15 121.501 0.047 . 1 . . . A 532 ILE N . 19383 1 276 . 1 1 27 27 PRO HA H 1 4.169 0.010 . 1 . . . A 533 PRO HA . 19383 1 277 . 1 1 27 27 PRO HB2 H 1 2.255 0.002 . 2 . . . A 533 PRO HB2 . 19383 1 278 . 1 1 27 27 PRO HB3 H 1 2.084 0.000 . 2 . . . A 533 PRO HB3 . 19383 1 279 . 1 1 27 27 PRO HG2 H 1 1.830 0.003 . 2 . . . A 533 PRO QG . 19383 1 280 . 1 1 27 27 PRO HG3 H 1 1.830 0.003 . 2 . . . A 533 PRO QG . 19383 1 281 . 1 1 27 27 PRO HD2 H 1 3.554 0.011 . 2 . . . A 533 PRO QD . 19383 1 282 . 1 1 27 27 PRO HD3 H 1 3.554 0.011 . 2 . . . A 533 PRO QD . 19383 1 283 . 1 1 27 27 PRO CA C 13 64.431 0.148 . 1 . . . A 533 PRO CA . 19383 1 284 . 1 1 27 27 PRO CB C 13 32.238 0.000 . 1 . . . A 533 PRO CB . 19383 1 285 . 1 1 27 27 PRO CG C 13 27.527 0.000 . 1 . . . A 533 PRO CG . 19383 1 286 . 1 1 27 27 PRO CD C 13 50.594 0.171 . 1 . . . A 533 PRO CD . 19383 1 287 . 1 1 28 28 TYR H H 1 8.066 0.000 . 1 . . . A 534 TYR H . 19383 1 288 . 1 1 28 28 TYR HA H 1 4.086 0.011 . 1 . . . A 534 TYR HA . 19383 1 289 . 1 1 28 28 TYR HB2 H 1 2.902 0.020 . 2 . . . A 534 TYR QB . 19383 1 290 . 1 1 28 28 TYR HB3 H 1 2.902 0.020 . 2 . . . A 534 TYR QB . 19383 1 291 . 1 1 28 28 TYR HE1 H 1 6.908 0.000 . 3 . . . A 534 TYR QE . 19383 1 292 . 1 1 28 28 TYR HE2 H 1 6.908 0.000 . 3 . . . A 534 TYR QE . 19383 1 293 . 1 1 28 28 TYR CA C 13 60.819 0.095 . 1 . . . A 534 TYR CA . 19383 1 294 . 1 1 28 28 TYR CB C 13 38.437 0.240 . 1 . . . A 534 TYR CB . 19383 1 295 . 1 1 29 29 PHE H H 1 8.123 0.045 . 1 . . . A 535 PHE H . 19383 1 296 . 1 1 29 29 PHE HA H 1 4.316 0.002 . 1 . . . A 535 PHE HA . 19383 1 297 . 1 1 29 29 PHE HB2 H 1 3.063 0.000 . 2 . . . A 535 PHE HB2 . 19383 1 298 . 1 1 29 29 PHE HB3 H 1 2.879 0.000 . 2 . . . A 535 PHE HB3 . 19383 1 299 . 1 1 29 29 PHE HD1 H 1 7.171 0.000 . 3 . . . A 535 PHE QD . 19383 1 300 . 1 1 29 29 PHE HD2 H 1 7.171 0.000 . 3 . . . A 535 PHE QD . 19383 1 301 . 1 1 29 29 PHE C C 13 175.669 0.000 . 1 . . . A 535 PHE C . 19383 1 302 . 1 1 29 29 PHE CA C 13 58.885 0.197 . 1 . . . A 535 PHE CA . 19383 1 303 . 1 1 29 29 PHE CB C 13 40.304 0.000 . 1 . . . A 535 PHE CB . 19383 1 304 . 1 1 30 30 GLY H H 1 8.031 0.005 . 1 . . . A 536 GLY H . 19383 1 305 . 1 1 30 30 GLY CA C 13 46.510 0.000 . 1 . . . A 536 GLY CA . 19383 1 306 . 1 1 30 30 GLY N N 15 107.103 0.107 . 1 . . . A 536 GLY N . 19383 1 307 . 1 1 31 31 PRO HA H 1 4.210 0.007 . 1 . . . A 537 PRO HA . 19383 1 308 . 1 1 31 31 PRO HB2 H 1 2.258 0.015 . 2 . . . A 537 PRO HB2 . 19383 1 309 . 1 1 31 31 PRO HB3 H 1 2.025 0.000 . 2 . . . A 537 PRO HB3 . 19383 1 310 . 1 1 31 31 PRO HG2 H 1 1.821 0.021 . 2 . . . A 537 PRO QG . 19383 1 311 . 1 1 31 31 PRO HG3 H 1 1.821 0.021 . 2 . . . A 537 PRO QG . 19383 1 312 . 1 1 31 31 PRO HD2 H 1 3.404 0.052 . 2 . . . A 537 PRO QD . 19383 1 313 . 1 1 31 31 PRO HD3 H 1 3.404 0.052 . 2 . . . A 537 PRO QD . 19383 1 314 . 1 1 31 31 PRO C C 13 175.183 0.000 . 1 . . . A 537 PRO C . 19383 1 315 . 1 1 31 31 PRO CA C 13 64.563 0.432 . 1 . . . A 537 PRO CA . 19383 1 316 . 1 1 31 31 PRO CB C 13 31.618 0.039 . 1 . . . A 537 PRO CB . 19383 1 317 . 1 1 31 31 PRO CG C 13 27.489 0.032 . 1 . . . A 537 PRO CG . 19383 1 318 . 1 1 31 31 PRO CD C 13 50.474 0.121 . 1 . . . A 537 PRO CD . 19383 1 319 . 1 1 32 32 ALA H H 1 7.799 0.103 . 1 . . . A 538 ALA H . 19383 1 320 . 1 1 32 32 ALA HA H 1 4.095 0.019 . 1 . . . A 538 ALA HA . 19383 1 321 . 1 1 32 32 ALA HB1 H 1 1.330 0.022 . 1 . . . A 538 ALA QB . 19383 1 322 . 1 1 32 32 ALA HB2 H 1 1.330 0.022 . 1 . . . A 538 ALA QB . 19383 1 323 . 1 1 32 32 ALA HB3 H 1 1.330 0.022 . 1 . . . A 538 ALA QB . 19383 1 324 . 1 1 32 32 ALA C C 13 175.268 0.000 . 1 . . . A 538 ALA C . 19383 1 325 . 1 1 32 32 ALA CA C 13 54.373 0.134 . 1 . . . A 538 ALA CA . 19383 1 326 . 1 1 32 32 ALA CB C 13 18.694 0.208 . 1 . . . A 538 ALA CB . 19383 1 327 . 1 1 32 32 ALA N N 15 120.228 0.120 . 1 . . . A 538 ALA N . 19383 1 328 . 1 1 33 33 ALA H H 1 8.208 0.028 . 1 . . . A 539 ALA H . 19383 1 329 . 1 1 33 33 ALA HA H 1 3.883 0.009 . 1 . . . A 539 ALA HA . 19383 1 330 . 1 1 33 33 ALA HB1 H 1 1.285 0.024 . 1 . . . A 539 ALA QB . 19383 1 331 . 1 1 33 33 ALA HB2 H 1 1.285 0.024 . 1 . . . A 539 ALA QB . 19383 1 332 . 1 1 33 33 ALA HB3 H 1 1.285 0.024 . 1 . . . A 539 ALA QB . 19383 1 333 . 1 1 33 33 ALA C C 13 175.516 0.000 . 1 . . . A 539 ALA C . 19383 1 334 . 1 1 33 33 ALA CA C 13 54.526 0.144 . 1 . . . A 539 ALA CA . 19383 1 335 . 1 1 33 33 ALA CB C 13 18.780 0.244 . 1 . . . A 539 ALA CB . 19383 1 336 . 1 1 33 33 ALA N N 15 120.412 0.069 . 1 . . . A 539 ALA N . 19383 1 337 . 1 1 34 34 GLU H H 1 8.162 0.013 . 1 . . . A 540 GLU H . 19383 1 338 . 1 1 34 34 GLU HA H 1 3.933 0.023 . 1 . . . A 540 GLU HA . 19383 1 339 . 1 1 34 34 GLU HB2 H 1 2.005 0.013 . 2 . . . A 540 GLU QB . 19383 1 340 . 1 1 34 34 GLU HB3 H 1 2.005 0.013 . 2 . . . A 540 GLU QB . 19383 1 341 . 1 1 34 34 GLU HG2 H 1 2.296 0.025 . 2 . . . A 540 GLU QG . 19383 1 342 . 1 1 34 34 GLU HG3 H 1 2.296 0.025 . 2 . . . A 540 GLU QG . 19383 1 343 . 1 1 34 34 GLU C C 13 176.525 0.000 . 1 . . . A 540 GLU C . 19383 1 344 . 1 1 34 34 GLU CA C 13 58.522 0.511 . 1 . . . A 540 GLU CA . 19383 1 345 . 1 1 34 34 GLU CB C 13 28.907 0.178 . 1 . . . A 540 GLU CB . 19383 1 346 . 1 1 34 34 GLU CG C 13 33.647 0.393 . 1 . . . A 540 GLU CG . 19383 1 347 . 1 1 34 34 GLU N N 15 116.209 0.036 . 1 . . . A 540 GLU N . 19383 1 348 . 1 1 35 35 GLY H H 1 8.033 0.005 . 1 . . . A 541 GLY H . 19383 1 349 . 1 1 35 35 GLY HA2 H 1 3.807 0.002 . 2 . . . A 541 GLY QA . 19383 1 350 . 1 1 35 35 GLY HA3 H 1 3.807 0.002 . 2 . . . A 541 GLY QA . 19383 1 351 . 1 1 35 35 GLY C C 13 178.784 0.000 . 1 . . . A 541 GLY C . 19383 1 352 . 1 1 35 35 GLY CA C 13 45.692 0.191 . 1 . . . A 541 GLY CA . 19383 1 353 . 1 1 35 35 GLY N N 15 107.297 0.069 . 1 . . . A 541 GLY N . 19383 1 354 . 1 1 36 36 ILE H H 1 7.870 0.004 . 1 . . . A 542 ILE H . 19383 1 355 . 1 1 36 36 ILE HA H 1 3.765 0.018 . 1 . . . A 542 ILE HA . 19383 1 356 . 1 1 36 36 ILE HB H 1 1.786 0.009 . 1 . . . A 542 ILE HB . 19383 1 357 . 1 1 36 36 ILE HG12 H 1 1.539 0.034 . 2 . . . A 542 ILE HG12 . 19383 1 358 . 1 1 36 36 ILE HG13 H 1 1.030 0.019 . 2 . . . A 542 ILE HG13 . 19383 1 359 . 1 1 36 36 ILE HD11 H 1 0.729 0.014 . 1 . . . A 542 ILE HD1 . 19383 1 360 . 1 1 36 36 ILE HD12 H 1 0.729 0.014 . 1 . . . A 542 ILE HD1 . 19383 1 361 . 1 1 36 36 ILE HD13 H 1 0.729 0.014 . 1 . . . A 542 ILE HD1 . 19383 1 362 . 1 1 36 36 ILE C C 13 176.804 0.000 . 1 . . . A 542 ILE C . 19383 1 363 . 1 1 36 36 ILE CA C 13 63.871 0.130 . 1 . . . A 542 ILE CA . 19383 1 364 . 1 1 36 36 ILE CB C 13 38.075 0.287 . 1 . . . A 542 ILE CB . 19383 1 365 . 1 1 36 36 ILE CG1 C 13 28.651 0.385 . 1 . . . A 542 ILE CG1 . 19383 1 366 . 1 1 36 36 ILE CG2 C 13 17.761 0.000 . 1 . . . A 542 ILE CG2 . 19383 1 367 . 1 1 36 36 ILE CD1 C 13 13.284 0.234 . 1 . . . A 542 ILE CD1 . 19383 1 368 . 1 1 36 36 ILE N N 15 121.066 0.081 . 1 . . . A 542 ILE N . 19383 1 369 . 1 1 37 37 TYR H H 1 8.066 0.006 . 1 . . . A 543 TYR H . 19383 1 370 . 1 1 37 37 TYR HA H 1 4.144 0.017 . 1 . . . A 543 TYR HA . 19383 1 371 . 1 1 37 37 TYR HB2 H 1 2.912 0.019 . 2 . . . A 543 TYR QB . 19383 1 372 . 1 1 37 37 TYR HB3 H 1 2.912 0.019 . 2 . . . A 543 TYR QB . 19383 1 373 . 1 1 37 37 TYR HD1 H 1 6.953 0.000 . 3 . . . A 543 TYR QD . 19383 1 374 . 1 1 37 37 TYR HD2 H 1 6.953 0.000 . 3 . . . A 543 TYR QD . 19383 1 375 . 1 1 37 37 TYR HE1 H 1 6.844 0.000 . 3 . . . A 543 TYR QE . 19383 1 376 . 1 1 37 37 TYR HE2 H 1 6.844 0.000 . 3 . . . A 543 TYR QE . 19383 1 377 . 1 1 37 37 TYR C C 13 179.780 0.000 . 1 . . . A 543 TYR C . 19383 1 378 . 1 1 37 37 TYR CA C 13 60.629 0.179 . 1 . . . A 543 TYR CA . 19383 1 379 . 1 1 37 37 TYR CB C 13 38.425 0.232 . 1 . . . A 543 TYR CB . 19383 1 380 . 1 1 37 37 TYR N N 15 120.347 0.082 . 1 . . . A 543 TYR N . 19383 1 381 . 1 1 38 38 ALA H H 1 7.910 0.006 . 1 . . . A 544 ALA H . 19383 1 382 . 1 1 38 38 ALA HA H 1 3.926 0.021 . 1 . . . A 544 ALA HA . 19383 1 383 . 1 1 38 38 ALA HB1 H 1 1.414 0.011 . 1 . . . A 544 ALA QB . 19383 1 384 . 1 1 38 38 ALA HB2 H 1 1.414 0.011 . 1 . . . A 544 ALA QB . 19383 1 385 . 1 1 38 38 ALA HB3 H 1 1.414 0.011 . 1 . . . A 544 ALA QB . 19383 1 386 . 1 1 38 38 ALA C C 13 175.014 0.000 . 1 . . . A 544 ALA C . 19383 1 387 . 1 1 38 38 ALA CA C 13 54.262 0.149 . 1 . . . A 544 ALA CA . 19383 1 388 . 1 1 38 38 ALA CB C 13 18.991 0.198 . 1 . . . A 544 ALA CB . 19383 1 389 . 1 1 38 38 ALA N N 15 119.787 0.132 . 1 . . . A 544 ALA N . 19383 1 390 . 1 1 39 39 GLU H H 1 7.866 0.009 . 1 . . . A 545 GLU H . 19383 1 391 . 1 1 39 39 GLU HA H 1 4.056 0.032 . 1 . . . A 545 GLU HA . 19383 1 392 . 1 1 39 39 GLU HB2 H 1 2.003 0.015 . 2 . . . A 545 GLU QB . 19383 1 393 . 1 1 39 39 GLU HB3 H 1 2.003 0.015 . 2 . . . A 545 GLU QB . 19383 1 394 . 1 1 39 39 GLU HG2 H 1 2.285 0.032 . 2 . . . A 545 GLU QG . 19383 1 395 . 1 1 39 39 GLU HG3 H 1 2.285 0.032 . 2 . . . A 545 GLU QG . 19383 1 396 . 1 1 39 39 GLU C C 13 176.541 0.000 . 1 . . . A 545 GLU C . 19383 1 397 . 1 1 39 39 GLU CA C 13 56.978 0.435 . 1 . . . A 545 GLU CA . 19383 1 398 . 1 1 39 39 GLU CB C 13 29.625 0.470 . 1 . . . A 545 GLU CB . 19383 1 399 . 1 1 39 39 GLU CG C 13 34.604 0.236 . 1 . . . A 545 GLU CG . 19383 1 400 . 1 1 39 39 GLU N N 15 115.906 0.097 . 1 . . . A 545 GLU N . 19383 1 401 . 1 1 40 40 GLY H H 1 8.019 0.006 . 1 . . . A 546 GLY H . 19383 1 402 . 1 1 40 40 GLY HA2 H 1 3.813 0.014 . 2 . . . A 546 GLY QA . 19383 1 403 . 1 1 40 40 GLY HA3 H 1 3.813 0.014 . 2 . . . A 546 GLY QA . 19383 1 404 . 1 1 40 40 GLY C C 13 180.358 0.000 . 1 . . . A 546 GLY C . 19383 1 405 . 1 1 40 40 GLY CA C 13 45.645 0.274 . 1 . . . A 546 GLY CA . 19383 1 406 . 1 1 40 40 GLY N N 15 107.293 0.084 . 1 . . . A 546 GLY N . 19383 1 407 . 1 1 41 41 LEU H H 1 7.892 0.005 . 1 . . . A 547 LEU H . 19383 1 408 . 1 1 41 41 LEU HA H 1 4.147 0.004 . 1 . . . A 547 LEU HA . 19383 1 409 . 1 1 41 41 LEU HB2 H 1 1.487 0.024 . 2 . . . A 547 LEU QB . 19383 1 410 . 1 1 41 41 LEU HB3 H 1 1.487 0.024 . 2 . . . A 547 LEU QB . 19383 1 411 . 1 1 41 41 LEU HG H 1 1.439 0.014 . 1 . . . A 547 LEU HG . 19383 1 412 . 1 1 41 41 LEU HD11 H 1 0.754 0.020 . 1 . . . A 547 LEU QQD . 19383 1 413 . 1 1 41 41 LEU HD12 H 1 0.754 0.020 . 1 . . . A 547 LEU QQD . 19383 1 414 . 1 1 41 41 LEU HD13 H 1 0.754 0.020 . 1 . . . A 547 LEU QQD . 19383 1 415 . 1 1 41 41 LEU HD21 H 1 0.754 0.020 . 1 . . . A 547 LEU QQD . 19383 1 416 . 1 1 41 41 LEU HD22 H 1 0.754 0.020 . 1 . . . A 547 LEU QQD . 19383 1 417 . 1 1 41 41 LEU HD23 H 1 0.754 0.020 . 1 . . . A 547 LEU QQD . 19383 1 418 . 1 1 41 41 LEU C C 13 176.730 0.000 . 1 . . . A 547 LEU C . 19383 1 419 . 1 1 41 41 LEU CA C 13 55.851 0.347 . 1 . . . A 547 LEU CA . 19383 1 420 . 1 1 41 41 LEU CB C 13 42.514 0.064 . 1 . . . A 547 LEU CB . 19383 1 421 . 1 1 41 41 LEU CG C 13 27.732 0.000 . 1 . . . A 547 LEU CG . 19383 1 422 . 1 1 41 41 LEU CD1 C 13 25.057 0.000 . 2 . . . A 547 LEU CD1 . 19383 1 423 . 1 1 41 41 LEU CD2 C 13 25.078 0.000 . 2 . . . A 547 LEU CD2 . 19383 1 424 . 1 1 41 41 LEU N N 15 121.469 0.113 . 1 . . . A 547 LEU N . 19383 1 425 . 1 1 42 42 MET H H 1 7.995 0.006 . 1 . . . A 548 MET H . 19383 1 426 . 1 1 42 42 MET HA H 1 4.218 0.023 . 1 . . . A 548 MET HA . 19383 1 427 . 1 1 42 42 MET HB2 H 1 1.908 0.020 . 2 . . . A 548 MET QB . 19383 1 428 . 1 1 42 42 MET HB3 H 1 1.908 0.020 . 2 . . . A 548 MET QB . 19383 1 429 . 1 1 42 42 MET HG2 H 1 2.412 0.071 . 2 . . . A 548 MET QG . 19383 1 430 . 1 1 42 42 MET HG3 H 1 2.412 0.071 . 2 . . . A 548 MET QG . 19383 1 431 . 1 1 42 42 MET C C 13 177.832 0.000 . 1 . . . A 548 MET C . 19383 1 432 . 1 1 42 42 MET CA C 13 55.861 0.193 . 1 . . . A 548 MET CA . 19383 1 433 . 1 1 42 42 MET CB C 13 32.338 0.150 . 1 . . . A 548 MET CB . 19383 1 434 . 1 1 42 42 MET CG C 13 32.209 0.000 . 1 . . . A 548 MET CG . 19383 1 435 . 1 1 42 42 MET CE C 13 19.173 0.000 . 1 . . . A 548 MET CE . 19383 1 436 . 1 1 42 42 MET N N 15 116.092 0.089 . 1 . . . A 548 MET N . 19383 1 437 . 1 1 43 43 HIS H H 1 8.074 0.004 . 1 . . . A 549 HIS H . 19383 1 438 . 1 1 43 43 HIS HA H 1 4.577 0.030 . 1 . . . A 549 HIS HA . 19383 1 439 . 1 1 43 43 HIS HB2 H 1 3.048 0.023 . 2 . . . A 549 HIS QB . 19383 1 440 . 1 1 43 43 HIS HB3 H 1 3.048 0.023 . 2 . . . A 549 HIS QB . 19383 1 441 . 1 1 43 43 HIS C C 13 179.852 0.000 . 1 . . . A 549 HIS C . 19383 1 442 . 1 1 43 43 HIS CA C 13 55.656 0.102 . 1 . . . A 549 HIS CA . 19383 1 443 . 1 1 43 43 HIS CB C 13 28.847 0.102 . 1 . . . A 549 HIS CB . 19383 1 444 . 1 1 43 43 HIS N N 15 116.959 0.038 . 1 . . . A 549 HIS N . 19383 1 445 . 1 1 44 44 ASN H H 1 8.235 0.013 . 1 . . . A 550 ASN H . 19383 1 446 . 1 1 44 44 ASN HA H 1 4.611 0.015 . 1 . . . A 550 ASN HA . 19383 1 447 . 1 1 44 44 ASN HB2 H 1 2.730 0.020 . 2 . . . A 550 ASN QB . 19383 1 448 . 1 1 44 44 ASN HB3 H 1 2.730 0.020 . 2 . . . A 550 ASN QB . 19383 1 449 . 1 1 44 44 ASN C C 13 178.753 0.000 . 1 . . . A 550 ASN C . 19383 1 450 . 1 1 44 44 ASN CA C 13 53.651 0.397 . 1 . . . A 550 ASN CA . 19383 1 451 . 1 1 44 44 ASN CB C 13 38.884 0.153 . 1 . . . A 550 ASN CB . 19383 1 452 . 1 1 44 44 ASN N N 15 118.599 0.076 . 1 . . . A 550 ASN N . 19383 1 453 . 1 1 45 45 GLN H H 1 8.359 0.006 . 1 . . . A 551 GLN H . 19383 1 454 . 1 1 45 45 GLN HA H 1 4.203 0.016 . 1 . . . A 551 GLN HA . 19383 1 455 . 1 1 45 45 GLN HB2 H 1 1.883 0.007 . 2 . . . A 551 GLN QB . 19383 1 456 . 1 1 45 45 GLN HB3 H 1 1.883 0.007 . 2 . . . A 551 GLN QB . 19383 1 457 . 1 1 45 45 GLN HG2 H 1 2.227 0.031 . 2 . . . A 551 GLN QG . 19383 1 458 . 1 1 45 45 GLN HG3 H 1 2.227 0.031 . 2 . . . A 551 GLN QG . 19383 1 459 . 1 1 45 45 GLN HE21 H 1 6.674 0.000 . 2 . . . A 551 GLN HE21 . 19383 1 460 . 1 1 45 45 GLN HE22 H 1 7.388 0.000 . 2 . . . A 551 GLN HE22 . 19383 1 461 . 1 1 45 45 GLN C C 13 178.390 0.000 . 1 . . . A 551 GLN C . 19383 1 462 . 1 1 45 45 GLN CA C 13 56.276 0.167 . 1 . . . A 551 GLN CA . 19383 1 463 . 1 1 45 45 GLN CB C 13 28.931 0.109 . 1 . . . A 551 GLN CB . 19383 1 464 . 1 1 45 45 GLN CG C 13 33.863 0.242 . 1 . . . A 551 GLN CG . 19383 1 465 . 1 1 45 45 GLN N N 15 119.902 0.038 . 1 . . . A 551 GLN N . 19383 1 466 . 1 1 46 46 ASP H H 1 8.190 0.012 . 1 . . . A 552 ASP H . 19383 1 467 . 1 1 46 46 ASP HA H 1 4.448 0.016 . 1 . . . A 552 ASP HA . 19383 1 468 . 1 1 46 46 ASP HB2 H 1 2.604 0.018 . 2 . . . A 552 ASP QB . 19383 1 469 . 1 1 46 46 ASP HB3 H 1 2.604 0.018 . 2 . . . A 552 ASP QB . 19383 1 470 . 1 1 46 46 ASP C C 13 177.522 0.000 . 1 . . . A 552 ASP C . 19383 1 471 . 1 1 46 46 ASP CA C 13 54.856 0.214 . 1 . . . A 552 ASP CA . 19383 1 472 . 1 1 46 46 ASP CB C 13 40.814 0.090 . 1 . . . A 552 ASP CB . 19383 1 473 . 1 1 46 46 ASP N N 15 119.524 0.084 . 1 . . . A 552 ASP N . 19383 1 474 . 1 1 47 47 GLY H H 1 8.130 0.004 . 1 . . . A 553 GLY H . 19383 1 475 . 1 1 47 47 GLY HA2 H 1 3.832 0.021 . 2 . . . A 553 GLY QA . 19383 1 476 . 1 1 47 47 GLY HA3 H 1 3.832 0.021 . 2 . . . A 553 GLY QA . 19383 1 477 . 1 1 47 47 GLY C C 13 179.757 0.000 . 1 . . . A 553 GLY C . 19383 1 478 . 1 1 47 47 GLY CA C 13 45.626 0.099 . 1 . . . A 553 GLY CA . 19383 1 479 . 1 1 47 47 GLY N N 15 108.043 0.084 . 1 . . . A 553 GLY N . 19383 1 480 . 1 1 48 48 LEU H H 1 8.081 0.014 . 1 . . . A 554 LEU H . 19383 1 481 . 1 1 48 48 LEU HA H 1 4.168 0.007 . 1 . . . A 554 LEU HA . 19383 1 482 . 1 1 48 48 LEU HB2 H 1 1.502 0.049 . 2 . . . A 554 LEU QB . 19383 1 483 . 1 1 48 48 LEU HB3 H 1 1.502 0.049 . 2 . . . A 554 LEU QB . 19383 1 484 . 1 1 48 48 LEU HG H 1 1.576 0.006 . 1 . . . A 554 LEU HG . 19383 1 485 . 1 1 48 48 LEU HD11 H 1 0.798 0.009 . 1 . . . A 554 LEU QQD . 19383 1 486 . 1 1 48 48 LEU HD12 H 1 0.798 0.009 . 1 . . . A 554 LEU QQD . 19383 1 487 . 1 1 48 48 LEU HD13 H 1 0.798 0.009 . 1 . . . A 554 LEU QQD . 19383 1 488 . 1 1 48 48 LEU HD21 H 1 0.798 0.009 . 1 . . . A 554 LEU QQD . 19383 1 489 . 1 1 48 48 LEU HD22 H 1 0.798 0.009 . 1 . . . A 554 LEU QQD . 19383 1 490 . 1 1 48 48 LEU HD23 H 1 0.798 0.009 . 1 . . . A 554 LEU QQD . 19383 1 491 . 1 1 48 48 LEU C C 13 176.732 0.000 . 1 . . . A 554 LEU C . 19383 1 492 . 1 1 48 48 LEU CA C 13 56.145 0.080 . 1 . . . A 554 LEU CA . 19383 1 493 . 1 1 48 48 LEU CB C 13 42.513 0.143 . 1 . . . A 554 LEU CB . 19383 1 494 . 1 1 48 48 LEU CG C 13 26.862 0.216 . 1 . . . A 554 LEU CG . 19383 1 495 . 1 1 48 48 LEU CD1 C 13 24.913 0.064 . 1 . . . A 554 LEU CD1 . 19383 1 496 . 1 1 48 48 LEU N N 15 121.485 0.077 . 1 . . . A 554 LEU N . 19383 1 497 . 1 1 49 49 ILE H H 1 7.976 0.012 . 1 . . . A 555 ILE H . 19383 1 498 . 1 1 49 49 ILE HA H 1 3.954 0.009 . 1 . . . A 555 ILE HA . 19383 1 499 . 1 1 49 49 ILE HB H 1 1.817 0.010 . 1 . . . A 555 ILE HB . 19383 1 500 . 1 1 49 49 ILE HG12 H 1 1.551 0.037 . 2 . . . A 555 ILE HG12 . 19383 1 501 . 1 1 49 49 ILE HG13 H 1 1.065 0.028 . 2 . . . A 555 ILE HG13 . 19383 1 502 . 1 1 49 49 ILE HG21 H 1 0.781 0.002 . 1 . . . A 555 ILE HG2 . 19383 1 503 . 1 1 49 49 ILE HG22 H 1 0.781 0.002 . 1 . . . A 555 ILE HG2 . 19383 1 504 . 1 1 49 49 ILE HG23 H 1 0.781 0.002 . 1 . . . A 555 ILE HG2 . 19383 1 505 . 1 1 49 49 ILE HD11 H 1 0.749 0.025 . 1 . . . A 555 ILE HD1 . 19383 1 506 . 1 1 49 49 ILE HD12 H 1 0.749 0.025 . 1 . . . A 555 ILE HD1 . 19383 1 507 . 1 1 49 49 ILE HD13 H 1 0.749 0.025 . 1 . . . A 555 ILE HD1 . 19383 1 508 . 1 1 49 49 ILE C C 13 178.242 0.000 . 1 . . . A 555 ILE C . 19383 1 509 . 1 1 49 49 ILE CA C 13 61.929 0.094 . 1 . . . A 555 ILE CA . 19383 1 510 . 1 1 49 49 ILE CB C 13 38.317 0.243 . 1 . . . A 555 ILE CB . 19383 1 511 . 1 1 49 49 ILE CG1 C 13 28.497 0.278 . 1 . . . A 555 ILE CG1 . 19383 1 512 . 1 1 49 49 ILE CG2 C 13 17.721 0.150 . 1 . . . A 555 ILE CG2 . 19383 1 513 . 1 1 49 49 ILE CD1 C 13 13.273 0.074 . 1 . . . A 555 ILE CD1 . 19383 1 514 . 1 1 49 49 ILE N N 15 117.390 0.073 . 1 . . . A 555 ILE N . 19383 1 515 . 1 1 50 50 CYS H H 1 8.214 0.009 . 1 . . . A 556 CYS H . 19383 1 516 . 1 1 50 50 CYS HA H 1 4.411 0.037 . 1 . . . A 556 CYS HA . 19383 1 517 . 1 1 50 50 CYS HB2 H 1 3.328 0.000 . 2 . . . A 556 CYS HB2 . 19383 1 518 . 1 1 50 50 CYS HB3 H 1 2.930 0.036 . 2 . . . A 556 CYS HB3 . 19383 1 519 . 1 1 50 50 CYS C C 13 178.872 0.000 . 1 . . . A 556 CYS C . 19383 1 520 . 1 1 50 50 CYS CA C 13 56.233 0.114 . 1 . . . A 556 CYS CA . 19383 1 521 . 1 1 50 50 CYS CB C 13 41.438 0.572 . 1 . . . A 556 CYS CB . 19383 1 522 . 1 1 50 50 CYS N N 15 119.495 0.068 . 1 . . . A 556 CYS N . 19383 1 523 . 1 1 51 51 GLY H H 1 8.141 0.006 . 1 . . . A 557 GLY H . 19383 1 524 . 1 1 51 51 GLY HA2 H 1 3.834 0.025 . 2 . . . A 557 GLY QA . 19383 1 525 . 1 1 51 51 GLY HA3 H 1 3.834 0.025 . 2 . . . A 557 GLY QA . 19383 1 526 . 1 1 51 51 GLY C C 13 180.393 0.000 . 1 . . . A 557 GLY C . 19383 1 527 . 1 1 51 51 GLY CA C 13 45.701 0.227 . 1 . . . A 557 GLY CA . 19383 1 528 . 1 1 51 51 GLY N N 15 108.419 0.051 . 1 . . . A 557 GLY N . 19383 1 529 . 1 1 52 52 LEU H H 1 7.837 0.015 . 1 . . . A 558 LEU H . 19383 1 530 . 1 1 52 52 LEU HA H 1 4.237 0.022 . 1 . . . A 558 LEU HA . 19383 1 531 . 1 1 52 52 LEU HB2 H 1 1.599 0.018 . 2 . . . A 558 LEU QB . 19383 1 532 . 1 1 52 52 LEU HB3 H 1 1.599 0.018 . 2 . . . A 558 LEU QB . 19383 1 533 . 1 1 52 52 LEU HG H 1 1.534 0.018 . 1 . . . A 558 LEU HG . 19383 1 534 . 1 1 52 52 LEU HD11 H 1 0.772 0.015 . 1 . . . A 558 LEU QQD . 19383 1 535 . 1 1 52 52 LEU HD12 H 1 0.772 0.015 . 1 . . . A 558 LEU QQD . 19383 1 536 . 1 1 52 52 LEU HD13 H 1 0.772 0.015 . 1 . . . A 558 LEU QQD . 19383 1 537 . 1 1 52 52 LEU HD21 H 1 0.772 0.015 . 1 . . . A 558 LEU QQD . 19383 1 538 . 1 1 52 52 LEU HD22 H 1 0.772 0.015 . 1 . . . A 558 LEU QQD . 19383 1 539 . 1 1 52 52 LEU HD23 H 1 0.772 0.015 . 1 . . . A 558 LEU QQD . 19383 1 540 . 1 1 52 52 LEU C C 13 177.398 0.000 . 1 . . . A 558 LEU C . 19383 1 541 . 1 1 52 52 LEU CA C 13 55.730 0.199 . 1 . . . A 558 LEU CA . 19383 1 542 . 1 1 52 52 LEU CB C 13 42.585 0.071 . 1 . . . A 558 LEU CB . 19383 1 543 . 1 1 52 52 LEU CG C 13 27.012 0.083 . 1 . . . A 558 LEU CG . 19383 1 544 . 1 1 52 52 LEU CD1 C 13 24.318 0.838 . 1 . . . A 558 LEU CD1 . 19383 1 545 . 1 1 52 52 LEU N N 15 120.318 0.034 . 1 . . . A 558 LEU N . 19383 1 546 . 1 1 53 53 ARG H H 1 8.007 0.007 . 1 . . . A 559 ARG H . 19383 1 547 . 1 1 53 53 ARG HA H 1 4.245 0.011 . 1 . . . A 559 ARG HA . 19383 1 548 . 1 1 53 53 ARG HB2 H 1 1.805 0.019 . 2 . . . A 559 ARG QB . 19383 1 549 . 1 1 53 53 ARG HB3 H 1 1.805 0.019 . 2 . . . A 559 ARG QB . 19383 1 550 . 1 1 53 53 ARG HG2 H 1 1.572 0.016 . 2 . . . A 559 ARG QG . 19383 1 551 . 1 1 53 53 ARG HG3 H 1 1.572 0.016 . 2 . . . A 559 ARG QG . 19383 1 552 . 1 1 53 53 ARG HD2 H 1 3.081 0.022 . 2 . . . A 559 ARG QD . 19383 1 553 . 1 1 53 53 ARG HD3 H 1 3.081 0.022 . 2 . . . A 559 ARG QD . 19383 1 554 . 1 1 53 53 ARG C C 13 179.052 0.000 . 1 . . . A 559 ARG C . 19383 1 555 . 1 1 53 53 ARG CA C 13 55.773 0.065 . 1 . . . A 559 ARG CA . 19383 1 556 . 1 1 53 53 ARG CB C 13 31.191 0.537 . 1 . . . A 559 ARG CB . 19383 1 557 . 1 1 53 53 ARG CG C 13 26.998 0.108 . 1 . . . A 559 ARG CG . 19383 1 558 . 1 1 53 53 ARG CD C 13 43.458 0.129 . 1 . . . A 559 ARG CD . 19383 1 559 . 1 1 53 53 ARG N N 15 119.828 0.070 . 1 . . . A 559 ARG N . 19383 1 560 . 1 1 54 54 GLN H H 1 7.835 0.002 . 1 . . . A 560 GLN H . 19383 1 561 . 1 1 54 54 GLN HA H 1 4.274 0.011 . 1 . . . A 560 GLN HA . 19383 1 562 . 1 1 54 54 GLN HB2 H 1 1.809 0.000 . 2 . . . A 560 GLN QB . 19383 1 563 . 1 1 54 54 GLN HB3 H 1 1.809 0.000 . 2 . . . A 560 GLN QB . 19383 1 564 . 1 1 54 54 GLN HG2 H 1 2.212 0.010 . 2 . . . A 560 GLN QG . 19383 1 565 . 1 1 54 54 GLN HG3 H 1 2.212 0.010 . 2 . . . A 560 GLN QG . 19383 1 566 . 1 1 54 54 GLN HE21 H 1 6.696 0.000 . 2 . . . A 560 GLN HE21 . 19383 1 567 . 1 1 54 54 GLN HE22 H 1 7.258 0.000 . 2 . . . A 560 GLN HE22 . 19383 1 568 . 1 1 54 54 GLN CA C 13 57.119 0.000 . 1 . . . A 560 GLN CA . 19383 1 569 . 1 1 54 54 GLN CB C 13 30.376 0.000 . 1 . . . A 560 GLN CB . 19383 1 570 . 1 1 54 54 GLN N N 15 125.774 0.026 . 1 . . . A 560 GLN N . 19383 1 stop_ save_