data_18804 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18804 _Entry.Title ; Homodimeric transmembrane domain of the human receptor tyrosine kinase ErbB1 (EGFR, HER1) in micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-24 _Entry.Accession_date 2012-10-24 _Entry.Last_release_date 2013-10-22 _Entry.Original_release_date 2013-10-22 _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 'NMR, 20 STRUCTURES' _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 Dmitry Lesovoy . M. . 18804 2 Eduard Bocharov . V. . 18804 3 Yulia Pustovalova . E. . 18804 4 Olga Bocharova . V. . 18804 5 Alexander Arseniev . S. . 18804 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' . 18804 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID dimer . 18804 ErbB1 . 18804 homodimer . 18804 human . 18804 receptor . 18804 'transmembrane domain' . 18804 'tyrosine kinase' . 18804 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18804 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 202 18804 '15N chemical shifts' 46 18804 '1H chemical shifts' 346 18804 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 . . 2013-10-22 2012-10-24 original author . 18804 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M0B 'BMRB Entry Tracking System' 18804 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 18804 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Homodimeric transmembrane domain of the human receptor tyrosine kinase ErbB1 (EGFR, HER1) in micelles' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be Published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Eduard Bocharov . V. . 18804 1 2 Dmitry Lesovoy . M. . 18804 1 3 Yulia Pustovalova . E. . 18804 1 4 Olga Bocharova . V. . 18804 1 5 Alexander Arseniev . S. . 18804 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18804 _Assembly.ID 1 _Assembly.Name 'ErbB1 (EGFR, HER1)' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'ErbB1 (EGFR, HER1), 1' 1 $ErbB1tm A . yes native no no . . . 18804 1 2 'ErbB1 (EGFR, HER1), 2' 1 $ErbB1tm B . yes native no no . . . 18804 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ErbB1tm _Entity.Sf_category entity _Entity.Sf_framecode ErbB1tm _Entity.Entry_ID 18804 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ErbB1tm _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EGCPTNGPKIPSIATGMVGA LLLLLVVALGIGLFMRRRHI VRKR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'The sequence numbering corresponds to the Swiss-Prot annotation of the human receptor HER1, P00533' _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 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4733.881 _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 16658 . ErbB1TM . . . . . 100.00 44 100.00 100.00 1.29e-20 . . . . 18804 1 2 no BMRB 25729 . EGFR . . . . . 81.82 54 100.00 100.00 8.91e-04 . . . . 18804 1 3 no PDB 2KS1 . "Heterodimeric Association Of Transmembrane Domains Of Erbb1 Receptors Enabling Kinase Activation" . . . . . 100.00 44 100.00 100.00 1.29e-20 . . . . 18804 1 4 no PDB 2M0B . "Homodimeric Transmembrane Domain Of The Human Receptor Tyrosine Kinase Erbb1 (egfr, Her1) In Micelles" . . . . . 100.00 44 100.00 100.00 1.29e-20 . . . . 18804 1 5 no PDB 2N5S . "Spatial Structure Of Egfr Transmembrane And Juxtamembrane Domains In Dpc Micelles" . . . . . 81.82 54 100.00 100.00 8.91e-04 . . . . 18804 1 6 no DBJ BAD92679 . "epidermal growth factor receptor isoform a variant [Homo sapiens]" . . . . . 100.00 1081 100.00 100.00 7.02e-21 . . . . 18804 1 7 no DBJ BAF83041 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 1210 100.00 100.00 7.50e-21 . . . . 18804 1 8 no DBJ BAH11869 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 1157 100.00 100.00 7.32e-21 . . . . 18804 1 9 no DBJ BAI46646 . "epidermal growth factor receptor [synthetic construct]" . . . . . 100.00 1210 100.00 100.00 7.50e-21 . . . . 18804 1 10 no EMBL CAA25240 . "epidermal growth factor receptor [Homo sapiens]" . . . . . 100.00 1210 100.00 100.00 7.50e-21 . . . . 18804 1 11 no EMBL CAA25282 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 800 100.00 100.00 1.78e-20 . . . . 18804 1 12 no GB AAG35789 . "p170 epidermal growth factor receptor [Homo sapiens]" . . . . . 100.00 1210 100.00 100.00 7.50e-21 . . . . 18804 1 13 no GB AAG43243 . "epidermal growth factor receptor, partial [Homo sapiens]" . . . . . 100.00 113 100.00 100.00 4.82e-20 . . . . 18804 1 14 no GB AAH94761 . "EGFR protein [Homo sapiens]" . . . . . 100.00 1091 100.00 100.00 9.72e-21 . . . . 18804 1 15 no GB AAS83109 . "epidermal growth factor receptor (erythroblastic leukemia viral (v-erb-b) oncogene homolog, avian) [Homo sapiens]" . . . . . 100.00 1210 100.00 100.00 7.50e-21 . . . . 18804 1 16 no GB AAT52212 . "cell growth inhibiting protein 40 [Homo sapiens]" . . . . . 100.00 1210 100.00 100.00 7.50e-21 . . . . 18804 1 17 no PRF 1006266A . "epidermal growth factor receptor" . . . . . 100.00 1210 100.00 100.00 7.50e-21 . . . . 18804 1 18 no REF NP_005219 . "epidermal growth factor receptor isoform a precursor [Homo sapiens]" . . . . . 100.00 1210 100.00 100.00 7.50e-21 . . . . 18804 1 19 no REF XP_004045514 . "PREDICTED: epidermal growth factor receptor [Gorilla gorilla gorilla]" . . . . . 100.00 1157 97.73 100.00 1.11e-20 . . . . 18804 1 20 no REF XP_008967087 . "PREDICTED: epidermal growth factor receptor [Pan paniscus]" . . . . . 100.00 1157 100.00 100.00 7.32e-21 . . . . 18804 1 21 no REF XP_519102 . "PREDICTED: epidermal growth factor receptor isoform X1 [Pan troglodytes]" . . . . . 100.00 1210 100.00 100.00 7.50e-21 . . . . 18804 1 22 no SP P00533 . "RecName: Full=Epidermal growth factor receptor; AltName: Full=Proto-oncogene c-ErbB-1; AltName: Full=Receptor tyrosine-protein " . . . . . 100.00 1210 100.00 100.00 7.50e-21 . . . . 18804 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 1 634 GLU . 18804 1 2 635 GLY . 18804 1 3 636 CYS . 18804 1 4 637 PRO . 18804 1 5 638 THR . 18804 1 6 639 ASN . 18804 1 7 640 GLY . 18804 1 8 641 PRO . 18804 1 9 642 LYS . 18804 1 10 643 ILE . 18804 1 11 644 PRO . 18804 1 12 645 SER . 18804 1 13 646 ILE . 18804 1 14 647 ALA . 18804 1 15 648 THR . 18804 1 16 649 GLY . 18804 1 17 650 MET . 18804 1 18 651 VAL . 18804 1 19 652 GLY . 18804 1 20 653 ALA . 18804 1 21 654 LEU . 18804 1 22 655 LEU . 18804 1 23 656 LEU . 18804 1 24 657 LEU . 18804 1 25 658 LEU . 18804 1 26 659 VAL . 18804 1 27 660 VAL . 18804 1 28 661 ALA . 18804 1 29 662 LEU . 18804 1 30 663 GLY . 18804 1 31 664 ILE . 18804 1 32 665 GLY . 18804 1 33 666 LEU . 18804 1 34 667 PHE . 18804 1 35 668 MET . 18804 1 36 669 ARG . 18804 1 37 670 ARG . 18804 1 38 671 ARG . 18804 1 39 672 HIS . 18804 1 40 673 ILE . 18804 1 41 674 VAL . 18804 1 42 675 ARG . 18804 1 43 676 LYS . 18804 1 44 677 ARG . 18804 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 . GLU 1 1 18804 1 . GLY 2 2 18804 1 . CYS 3 3 18804 1 . PRO 4 4 18804 1 . THR 5 5 18804 1 . ASN 6 6 18804 1 . GLY 7 7 18804 1 . PRO 8 8 18804 1 . LYS 9 9 18804 1 . ILE 10 10 18804 1 . PRO 11 11 18804 1 . SER 12 12 18804 1 . ILE 13 13 18804 1 . ALA 14 14 18804 1 . THR 15 15 18804 1 . GLY 16 16 18804 1 . MET 17 17 18804 1 . VAL 18 18 18804 1 . GLY 19 19 18804 1 . ALA 20 20 18804 1 . LEU 21 21 18804 1 . LEU 22 22 18804 1 . LEU 23 23 18804 1 . LEU 24 24 18804 1 . LEU 25 25 18804 1 . VAL 26 26 18804 1 . VAL 27 27 18804 1 . ALA 28 28 18804 1 . LEU 29 29 18804 1 . GLY 30 30 18804 1 . ILE 31 31 18804 1 . GLY 32 32 18804 1 . LEU 33 33 18804 1 . PHE 34 34 18804 1 . MET 35 35 18804 1 . ARG 36 36 18804 1 . ARG 37 37 18804 1 . ARG 38 38 18804 1 . HIS 39 39 18804 1 . ILE 40 40 18804 1 . VAL 41 41 18804 1 . ARG 42 42 18804 1 . LYS 43 43 18804 1 . ARG 44 44 18804 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 18804 _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 $ErbB1tm . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18804 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 18804 _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 $ErbB1tm . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pLysS . . . . . . . . . . . . . . . pGEMEX-1/(TRX-tmErbB1) . . . . . . 18804 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18804 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ErbB1tm '[U-99% 13C; U-99% 15N]' . . 1 $ErbB1tm . . 0.75 . . mM . . . . 18804 1 2 ErbB1tm 'natural abundance' . . 1 $ErbB1tm . . 0.75 . . mM . . . . 18804 1 3 DPC '[U-99% 2H]' . . . . . . 90 . . mM . . . . 18804 1 4 'sodium azide' 'natural abundance' . . . . . . 0.3 . . mM . . . . 18804 1 5 TCEP 'natural abundance' . . . . . . 6 . . mM . . . . 18804 1 6 'citric acid' 'natural abundance' . . . . . . 10 . . mM . . . . 18804 1 7 Na2HPO4 'natural abundance' . . . . . . 20 . . mM . . . . 18804 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18804 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.9% 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 ErbB1tm '[U-99% 13C; U-99% 15N]' . . 1 $ErbB1tm . . 0.75 . . mM . . . . 18804 2 2 ErbB1tm 'natural abundance' . . 1 $ErbB1tm . . 0.75 . . mM . . . . 18804 2 3 DPC '[U-99% 2H]' . . . . . . 90 . . mM . . . . 18804 2 4 'sodium azide' 'natural abundance' . . . . . . 0.3 . . mM . . . . 18804 2 5 TCEP 'natural abundance' . . . . . . 6 . . mM . . . . 18804 2 6 'citric acid' 'natural abundance' . . . . . . 10 . . mM . . . . 18804 2 7 Na2HPO4 'natural abundance' . . . . . . 20 . . mM . . . . 18804 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 18804 _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 18804 1 pH 5.0 . pH 18804 1 pressure 1 . atm 18804 1 temperature 313 . K 18804 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18804 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details 'Linux version' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' 'Institute of Biophysical Chemistry and the Frankfurt Institute of Advanced Studies (FIAS) of the Goethe University Frankfurt am Main' http://www.cyana.org/wiki/index.php/Main_Page 18804 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18804 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18804 _Software.ID 2 _Software.Name CARA _Software.Version 1.8.4 _Software.Details 'Linux version' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rochus Keller' ; Institute of Molecular Biology and Biophysics, ETH Z rich rkeller@nmr.ch ; http://cara.nmr.ch/doku.php 18804 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18804 2 stop_ save_ save_Mathematica _Software.Sf_category software _Software.Sf_framecode Mathematica _Software.Entry_ID 18804 _Software.ID 3 _Software.Name Mathematica _Software.Version . _Software.Details 'Linux version' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Wolfram Research' . http://www.wolfram.com/mathematica/ 18804 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18804 3 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 18804 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18804 _NMR_spectrometer.ID 2 _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 18804 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 18804 1 2 spectrometer_2 Bruker Avance . 600 . . . 18804 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 18804 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18804 1 2 '2D 1H-15N TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18804 1 3 '2D 1H-13C constant time HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18804 1 4 '2D 1H-13C constant time HSQC aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18804 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18804 1 6 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18804 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18804 1 8 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18804 1 9 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18804 1 10 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18804 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18804 1 12 '3D 1H-15N(TROSY) NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18804 1 13 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18804 1 14 '3D 1H-13C(constant time) NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18804 1 15 15N,13C-F1-filtered/F3-edited-NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18804 1 16 15N,13C-F1-filtered/F3-edited-NOESY no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18804 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 18804 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18804 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18804 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18804 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 18804 _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' . . . 18804 1 2 '2D 1H-15N TROSY' . . . 18804 1 3 '2D 1H-13C constant time HSQC aliphatic' . . . 18804 1 4 '2D 1H-13C constant time HSQC aromatic' . . . 18804 1 5 '3D HNCO' . . . 18804 1 6 '3D HNCA' . . . 18804 1 7 '3D HN(CO)CA' . . . 18804 1 8 '3D HN(CA)CO' . . . 18804 1 9 '3D HNHA' . . . 18804 1 10 '3D HNHB' . . . 18804 1 11 '3D HCCH-TOCSY' . . . 18804 1 14 '3D 1H-13C(constant time) NOESY aliphatic' . . . 18804 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 GLU HA H 1 4.347 0.020 . . . . . A 634 GLU HA . 18804 1 2 . 1 1 1 1 GLU HB2 H 1 2.521 0.020 . . . . . A 634 GLU HB2 . 18804 1 3 . 1 1 1 1 GLU HB3 H 1 2.075 0.020 . . . . . A 634 GLU HB3 . 18804 1 4 . 1 1 1 1 GLU HG2 H 1 2.424 0.020 . . . . . A 634 GLU HG2 . 18804 1 5 . 1 1 1 1 GLU HG3 H 1 2.396 0.020 . . . . . A 634 GLU HG3 . 18804 1 6 . 1 1 1 1 GLU C C 13 177.417 0.400 . . . . . A 634 GLU C . 18804 1 7 . 1 1 1 1 GLU CA C 13 59.003 0.400 . . . . . A 634 GLU CA . 18804 1 8 . 1 1 1 1 GLU CB C 13 27.103 0.400 . . . . . A 634 GLU CB . 18804 1 9 . 1 1 1 1 GLU CG C 13 31.202 0.400 . . . . . A 634 GLU CG . 18804 1 10 . 1 1 2 2 GLY H H 1 8.390 0.020 . . . . . A 635 GLY H . 18804 1 11 . 1 1 2 2 GLY HA2 H 1 4.117 0.020 . . . . . A 635 GLY HA2 . 18804 1 12 . 1 1 2 2 GLY HA3 H 1 4.117 0.020 . . . . . A 635 GLY HA3 . 18804 1 13 . 1 1 2 2 GLY C C 13 172.499 0.400 . . . . . A 635 GLY C . 18804 1 14 . 1 1 2 2 GLY CA C 13 44.269 0.400 . . . . . A 635 GLY CA . 18804 1 15 . 1 1 2 2 GLY N N 15 108.817 0.400 . . . . . A 635 GLY N . 18804 1 16 . 1 1 3 3 CYS H H 1 8.327 0.020 . . . . . A 636 CYS H . 18804 1 17 . 1 1 3 3 CYS HA H 1 5.022 0.020 . . . . . A 636 CYS HA . 18804 1 18 . 1 1 3 3 CYS HB2 H 1 2.858 0.020 . . . . . A 636 CYS HB2 . 18804 1 19 . 1 1 3 3 CYS HB3 H 1 3.212 0.020 . . . . . A 636 CYS HB3 . 18804 1 20 . 1 1 3 3 CYS C C 13 172.181 0.400 . . . . . A 636 CYS C . 18804 1 21 . 1 1 3 3 CYS CA C 13 52.594 0.400 . . . . . A 636 CYS CA . 18804 1 22 . 1 1 3 3 CYS CB C 13 39.488 0.400 . . . . . A 636 CYS CB . 18804 1 23 . 1 1 3 3 CYS N N 15 120.634 0.400 . . . . . A 636 CYS N . 18804 1 24 . 1 1 4 4 PRO HA H 1 4.500 0.020 . . . . . A 637 PRO HA . 18804 1 25 . 1 1 4 4 PRO HB2 H 1 1.935 0.020 . . . . . A 637 PRO HB2 . 18804 1 26 . 1 1 4 4 PRO HB3 H 1 2.289 0.020 . . . . . A 637 PRO HB3 . 18804 1 27 . 1 1 4 4 PRO HG2 H 1 2.121 0.020 . . . . . A 637 PRO HG2 . 18804 1 28 . 1 1 4 4 PRO HG3 H 1 2.121 0.020 . . . . . A 637 PRO HG3 . 18804 1 29 . 1 1 4 4 PRO HD2 H 1 3.708 0.020 . . . . . A 637 PRO HD2 . 18804 1 30 . 1 1 4 4 PRO HD3 H 1 3.829 0.020 . . . . . A 637 PRO HD3 . 18804 1 31 . 1 1 4 4 PRO C C 13 176.215 0.400 . . . . . A 637 PRO C . 18804 1 32 . 1 1 4 4 PRO CA C 13 62.678 0.400 . . . . . A 637 PRO CA . 18804 1 33 . 1 1 4 4 PRO CB C 13 31.342 0.400 . . . . . A 637 PRO CB . 18804 1 34 . 1 1 4 4 PRO CG C 13 26.567 0.400 . . . . . A 637 PRO CG . 18804 1 35 . 1 1 4 4 PRO CD C 13 49.981 0.400 . . . . . A 637 PRO CD . 18804 1 36 . 1 1 5 5 THR H H 1 8.114 0.020 . . . . . A 638 THR H . 18804 1 37 . 1 1 5 5 THR HA H 1 4.305 0.020 . . . . . A 638 THR HA . 18804 1 38 . 1 1 5 5 THR HB H 1 4.221 0.020 . . . . . A 638 THR HB . 18804 1 39 . 1 1 5 5 THR HG21 H 1 1.262 0.020 . . . . . A 638 THR HG21 . 18804 1 40 . 1 1 5 5 THR HG22 H 1 1.262 0.020 . . . . . A 638 THR HG22 . 18804 1 41 . 1 1 5 5 THR HG23 H 1 1.262 0.020 . . . . . A 638 THR HG23 . 18804 1 42 . 1 1 5 5 THR C C 13 173.495 0.400 . . . . . A 638 THR C . 18804 1 43 . 1 1 5 5 THR CA C 13 60.998 0.400 . . . . . A 638 THR CA . 18804 1 44 . 1 1 5 5 THR CB C 13 68.954 0.400 . . . . . A 638 THR CB . 18804 1 45 . 1 1 5 5 THR CG2 C 13 20.863 0.400 . . . . . A 638 THR CG2 . 18804 1 46 . 1 1 5 5 THR N N 15 113.690 0.400 . . . . . A 638 THR N . 18804 1 47 . 1 1 6 6 ASN H H 1 8.301 0.020 . . . . . A 639 ASN H . 18804 1 48 . 1 1 6 6 ASN HA H 1 4.773 0.020 . . . . . A 639 ASN HA . 18804 1 49 . 1 1 6 6 ASN HB2 H 1 2.734 0.020 . . . . . A 639 ASN HB2 . 18804 1 50 . 1 1 6 6 ASN HB3 H 1 2.810 0.020 . . . . . A 639 ASN HB3 . 18804 1 51 . 1 1 6 6 ASN HD21 H 1 7.528 0.020 . . . . . A 639 ASN HD21 . 18804 1 52 . 1 1 6 6 ASN HD22 H 1 6.822 0.020 . . . . . A 639 ASN HD22 . 18804 1 53 . 1 1 6 6 ASN C C 13 174.216 0.400 . . . . . A 639 ASN C . 18804 1 54 . 1 1 6 6 ASN CA C 13 52.357 0.400 . . . . . A 639 ASN CA . 18804 1 55 . 1 1 6 6 ASN CB C 13 38.581 0.400 . . . . . A 639 ASN CB . 18804 1 56 . 1 1 6 6 ASN N N 15 120.695 0.400 . . . . . A 639 ASN N . 18804 1 57 . 1 1 6 6 ASN ND2 N 15 112.601 0.400 . . . . . A 639 ASN ND2 . 18804 1 58 . 1 1 7 7 GLY H H 1 8.111 0.020 . . . . . A 640 GLY H . 18804 1 59 . 1 1 7 7 GLY HA2 H 1 3.983 0.020 . . . . . A 640 GLY HA2 . 18804 1 60 . 1 1 7 7 GLY HA3 H 1 4.127 0.020 . . . . . A 640 GLY HA3 . 18804 1 61 . 1 1 7 7 GLY C C 13 170.506 0.400 . . . . . A 640 GLY C . 18804 1 62 . 1 1 7 7 GLY CA C 13 43.855 0.400 . . . . . A 640 GLY CA . 18804 1 63 . 1 1 7 7 GLY N N 15 108.827 0.400 . . . . . A 640 GLY N . 18804 1 64 . 1 1 8 8 PRO HA H 1 4.452 0.020 . . . . . A 641 PRO HA . 18804 1 65 . 1 1 8 8 PRO HB2 H 1 1.827 0.020 . . . . . A 641 PRO HB2 . 18804 1 66 . 1 1 8 8 PRO HB3 H 1 2.231 0.020 . . . . . A 641 PRO HB3 . 18804 1 67 . 1 1 8 8 PRO HG2 H 1 2.077 0.020 . . . . . A 641 PRO HG2 . 18804 1 68 . 1 1 8 8 PRO HG3 H 1 2.077 0.020 . . . . . A 641 PRO HG3 . 18804 1 69 . 1 1 8 8 PRO HD2 H 1 3.703 0.020 . . . . . A 641 PRO HD2 . 18804 1 70 . 1 1 8 8 PRO HD3 H 1 3.703 0.020 . . . . . A 641 PRO HD3 . 18804 1 71 . 1 1 8 8 PRO C C 13 175.669 0.400 . . . . . A 641 PRO C . 18804 1 72 . 1 1 8 8 PRO CA C 13 62.075 0.400 . . . . . A 641 PRO CA . 18804 1 73 . 1 1 8 8 PRO CB C 13 31.488 0.400 . . . . . A 641 PRO CB . 18804 1 74 . 1 1 8 8 PRO CG C 13 26.386 0.400 . . . . . A 641 PRO CG . 18804 1 75 . 1 1 8 8 PRO CD C 13 48.918 0.400 . . . . . A 641 PRO CD . 18804 1 76 . 1 1 9 9 LYS H H 1 8.417 0.020 . . . . . A 642 LYS H . 18804 1 77 . 1 1 9 9 LYS HA H 1 4.326 0.020 . . . . . A 642 LYS HA . 18804 1 78 . 1 1 9 9 LYS HB2 H 1 1.804 0.020 . . . . . A 642 LYS HB2 . 18804 1 79 . 1 1 9 9 LYS HB3 H 1 1.719 0.020 . . . . . A 642 LYS HB3 . 18804 1 80 . 1 1 9 9 LYS HG2 H 1 1.514 0.020 . . . . . A 642 LYS HG2 . 18804 1 81 . 1 1 9 9 LYS HG3 H 1 1.514 0.020 . . . . . A 642 LYS HG3 . 18804 1 82 . 1 1 9 9 LYS HD2 H 1 1.785 0.020 . . . . . A 642 LYS HD2 . 18804 1 83 . 1 1 9 9 LYS HD3 H 1 1.785 0.020 . . . . . A 642 LYS HD3 . 18804 1 84 . 1 1 9 9 LYS HE2 H 1 3.087 0.020 . . . . . A 642 LYS HE2 . 18804 1 85 . 1 1 9 9 LYS HE3 H 1 3.087 0.020 . . . . . A 642 LYS HE3 . 18804 1 86 . 1 1 9 9 LYS C C 13 175.106 0.400 . . . . . A 642 LYS C . 18804 1 87 . 1 1 9 9 LYS CA C 13 55.103 0.400 . . . . . A 642 LYS CA . 18804 1 88 . 1 1 9 9 LYS CB C 13 32.370 0.400 . . . . . A 642 LYS CB . 18804 1 89 . 1 1 9 9 LYS CG C 13 23.898 0.400 . . . . . A 642 LYS CG . 18804 1 90 . 1 1 9 9 LYS CD C 13 28.176 0.400 . . . . . A 642 LYS CD . 18804 1 91 . 1 1 9 9 LYS CE C 13 41.411 0.400 . . . . . A 642 LYS CE . 18804 1 92 . 1 1 9 9 LYS N N 15 121.521 0.400 . . . . . A 642 LYS N . 18804 1 93 . 1 1 10 10 ILE H H 1 8.069 0.020 . . . . . A 643 ILE H . 18804 1 94 . 1 1 10 10 ILE HA H 1 4.335 0.020 . . . . . A 643 ILE HA . 18804 1 95 . 1 1 10 10 ILE HB H 1 1.855 0.020 . . . . . A 643 ILE HB . 18804 1 96 . 1 1 10 10 ILE HG12 H 1 1.166 0.020 . . . . . A 643 ILE HG12 . 18804 1 97 . 1 1 10 10 ILE HG13 H 1 1.536 0.020 . . . . . A 643 ILE HG13 . 18804 1 98 . 1 1 10 10 ILE HG21 H 1 1.032 0.020 . . . . . A 643 ILE HG21 . 18804 1 99 . 1 1 10 10 ILE HG22 H 1 1.032 0.020 . . . . . A 643 ILE HG22 . 18804 1 100 . 1 1 10 10 ILE HG23 H 1 1.032 0.020 . . . . . A 643 ILE HG23 . 18804 1 101 . 1 1 10 10 ILE HD11 H 1 0.932 0.020 . . . . . A 643 ILE HD11 . 18804 1 102 . 1 1 10 10 ILE HD12 H 1 0.932 0.020 . . . . . A 643 ILE HD12 . 18804 1 103 . 1 1 10 10 ILE HD13 H 1 0.932 0.020 . . . . . A 643 ILE HD13 . 18804 1 104 . 1 1 10 10 ILE C C 13 173.587 0.400 . . . . . A 643 ILE C . 18804 1 105 . 1 1 10 10 ILE CA C 13 57.874 0.400 . . . . . A 643 ILE CA . 18804 1 106 . 1 1 10 10 ILE CB C 13 37.618 0.400 . . . . . A 643 ILE CB . 18804 1 107 . 1 1 10 10 ILE CG1 C 13 26.695 0.400 . . . . . A 643 ILE CG1 . 18804 1 108 . 1 1 10 10 ILE CG2 C 13 16.729 0.400 . . . . . A 643 ILE CG2 . 18804 1 109 . 1 1 10 10 ILE CD1 C 13 11.936 0.400 . . . . . A 643 ILE CD1 . 18804 1 110 . 1 1 10 10 ILE N N 15 121.410 0.400 . . . . . A 643 ILE N . 18804 1 111 . 1 1 11 11 PRO HA H 1 4.453 0.020 . . . . . A 644 PRO HA . 18804 1 112 . 1 1 11 11 PRO HB2 H 1 1.902 0.020 . . . . . A 644 PRO HB2 . 18804 1 113 . 1 1 11 11 PRO HB3 H 1 2.367 0.020 . . . . . A 644 PRO HB3 . 18804 1 114 . 1 1 11 11 PRO HG2 H 1 2.073 0.020 . . . . . A 644 PRO HG2 . 18804 1 115 . 1 1 11 11 PRO HG3 H 1 2.073 0.020 . . . . . A 644 PRO HG3 . 18804 1 116 . 1 1 11 11 PRO HD2 H 1 3.530 0.020 . . . . . A 644 PRO HD2 . 18804 1 117 . 1 1 11 11 PRO HD3 H 1 3.919 0.020 . . . . . A 644 PRO HD3 . 18804 1 118 . 1 1 11 11 PRO C C 13 175.623 0.400 . . . . . A 644 PRO C . 18804 1 119 . 1 1 11 11 PRO CA C 13 62.459 0.400 . . . . . A 644 PRO CA . 18804 1 120 . 1 1 11 11 PRO CB C 13 31.508 0.400 . . . . . A 644 PRO CB . 18804 1 121 . 1 1 11 11 PRO CG C 13 26.545 0.400 . . . . . A 644 PRO CG . 18804 1 122 . 1 1 11 11 PRO CD C 13 49.970 0.400 . . . . . A 644 PRO CD . 18804 1 123 . 1 1 12 12 SER H H 1 8.267 0.020 . . . . . A 645 SER H . 18804 1 124 . 1 1 12 12 SER HA H 1 4.374 0.020 . . . . . A 645 SER HA . 18804 1 125 . 1 1 12 12 SER HB2 H 1 3.900 0.020 . . . . . A 645 SER HB2 . 18804 1 126 . 1 1 12 12 SER HB3 H 1 3.989 0.020 . . . . . A 645 SER HB3 . 18804 1 127 . 1 1 12 12 SER C C 13 174.611 0.400 . . . . . A 645 SER C . 18804 1 128 . 1 1 12 12 SER CA C 13 58.566 0.400 . . . . . A 645 SER CA . 18804 1 129 . 1 1 12 12 SER CB C 13 62.842 0.400 . . . . . A 645 SER CB . 18804 1 130 . 1 1 12 12 SER N N 15 115.445 0.400 . . . . . A 645 SER N . 18804 1 131 . 1 1 13 13 ILE H H 1 8.252 0.020 . . . . . A 646 ILE H . 18804 1 132 . 1 1 13 13 ILE HA H 1 4.109 0.020 . . . . . A 646 ILE HA . 18804 1 133 . 1 1 13 13 ILE HB H 1 1.904 0.020 . . . . . A 646 ILE HB . 18804 1 134 . 1 1 13 13 ILE HG12 H 1 1.194 0.020 . . . . . A 646 ILE HG12 . 18804 1 135 . 1 1 13 13 ILE HG13 H 1 1.510 0.020 . . . . . A 646 ILE HG13 . 18804 1 136 . 1 1 13 13 ILE HG21 H 1 0.989 0.020 . . . . . A 646 ILE HG21 . 18804 1 137 . 1 1 13 13 ILE HG22 H 1 0.989 0.020 . . . . . A 646 ILE HG22 . 18804 1 138 . 1 1 13 13 ILE HG23 H 1 0.989 0.020 . . . . . A 646 ILE HG23 . 18804 1 139 . 1 1 13 13 ILE HD11 H 1 0.962 0.020 . . . . . A 646 ILE HD11 . 18804 1 140 . 1 1 13 13 ILE HD12 H 1 0.962 0.020 . . . . . A 646 ILE HD12 . 18804 1 141 . 1 1 13 13 ILE HD13 H 1 0.962 0.020 . . . . . A 646 ILE HD13 . 18804 1 142 . 1 1 13 13 ILE C C 13 174.703 0.400 . . . . . A 646 ILE C . 18804 1 143 . 1 1 13 13 ILE CA C 13 61.222 0.400 . . . . . A 646 ILE CA . 18804 1 144 . 1 1 13 13 ILE CB C 13 37.660 0.400 . . . . . A 646 ILE CB . 18804 1 145 . 1 1 13 13 ILE CG1 C 13 27.153 0.400 . . . . . A 646 ILE CG1 . 18804 1 146 . 1 1 13 13 ILE CG2 C 13 17.049 0.400 . . . . . A 646 ILE CG2 . 18804 1 147 . 1 1 13 13 ILE CD1 C 13 13.000 0.400 . . . . . A 646 ILE CD1 . 18804 1 148 . 1 1 13 13 ILE N N 15 120.612 0.400 . . . . . A 646 ILE N . 18804 1 149 . 1 1 14 14 ALA H H 1 8.084 0.020 . . . . . A 647 ALA H . 18804 1 150 . 1 1 14 14 ALA HA H 1 4.163 0.020 . . . . . A 647 ALA HA . 18804 1 151 . 1 1 14 14 ALA HB1 H 1 1.503 0.020 . . . . . A 647 ALA HB1 . 18804 1 152 . 1 1 14 14 ALA HB2 H 1 1.503 0.020 . . . . . A 647 ALA HB2 . 18804 1 153 . 1 1 14 14 ALA HB3 H 1 1.503 0.020 . . . . . A 647 ALA HB3 . 18804 1 154 . 1 1 14 14 ALA C C 13 176.526 0.400 . . . . . A 647 ALA C . 18804 1 155 . 1 1 14 14 ALA CA C 13 53.184 0.400 . . . . . A 647 ALA CA . 18804 1 156 . 1 1 14 14 ALA CB C 13 18.249 0.400 . . . . . A 647 ALA CB . 18804 1 157 . 1 1 14 14 ALA N N 15 123.224 0.400 . . . . . A 647 ALA N . 18804 1 158 . 1 1 15 15 THR H H 1 7.757 0.020 . . . . . A 648 THR H . 18804 1 159 . 1 1 15 15 THR HA H 1 4.021 0.020 . . . . . A 648 THR HA . 18804 1 160 . 1 1 15 15 THR HB H 1 4.207 0.020 . . . . . A 648 THR HB . 18804 1 161 . 1 1 15 15 THR HG21 H 1 1.283 0.020 . . . . . A 648 THR HG21 . 18804 1 162 . 1 1 15 15 THR HG22 H 1 1.283 0.020 . . . . . A 648 THR HG22 . 18804 1 163 . 1 1 15 15 THR HG23 H 1 1.283 0.020 . . . . . A 648 THR HG23 . 18804 1 164 . 1 1 15 15 THR C C 13 175.018 0.400 . . . . . A 648 THR C . 18804 1 165 . 1 1 15 15 THR CA C 13 63.554 0.400 . . . . . A 648 THR CA . 18804 1 166 . 1 1 15 15 THR CB C 13 68.098 0.400 . . . . . A 648 THR CB . 18804 1 167 . 1 1 15 15 THR CG2 C 13 21.667 0.400 . . . . . A 648 THR CG2 . 18804 1 168 . 1 1 15 15 THR N N 15 111.699 0.400 . . . . . A 648 THR N . 18804 1 169 . 1 1 16 16 GLY H H 1 8.423 0.020 . . . . . A 649 GLY H . 18804 1 170 . 1 1 16 16 GLY HA2 H 1 3.849 0.020 . . . . . A 649 GLY HA2 . 18804 1 171 . 1 1 16 16 GLY HA3 H 1 3.817 0.020 . . . . . A 649 GLY HA3 . 18804 1 172 . 1 1 16 16 GLY C C 13 173.686 0.400 . . . . . A 649 GLY C . 18804 1 173 . 1 1 16 16 GLY CA C 13 45.944 0.400 . . . . . A 649 GLY CA . 18804 1 174 . 1 1 16 16 GLY N N 15 108.587 0.400 . . . . . A 649 GLY N . 18804 1 175 . 1 1 17 17 MET H H 1 8.332 0.020 . . . . . A 650 MET H . 18804 1 176 . 1 1 17 17 MET HA H 1 4.135 0.020 . . . . . A 650 MET HA . 18804 1 177 . 1 1 17 17 MET HB2 H 1 2.194 0.020 . . . . . A 650 MET HB2 . 18804 1 178 . 1 1 17 17 MET HB3 H 1 2.033 0.020 . . . . . A 650 MET HB3 . 18804 1 179 . 1 1 17 17 MET HG2 H 1 2.479 0.020 . . . . . A 650 MET HG2 . 18804 1 180 . 1 1 17 17 MET HG3 H 1 2.629 0.020 . . . . . A 650 MET HG3 . 18804 1 181 . 1 1 17 17 MET HE1 H 1 1.987 0.020 . . . . . A 650 MET HE1 . 18804 1 182 . 1 1 17 17 MET HE2 H 1 1.987 0.020 . . . . . A 650 MET HE2 . 18804 1 183 . 1 1 17 17 MET HE3 H 1 1.987 0.020 . . . . . A 650 MET HE3 . 18804 1 184 . 1 1 17 17 MET C C 13 176.632 0.400 . . . . . A 650 MET C . 18804 1 185 . 1 1 17 17 MET CA C 13 57.749 0.400 . . . . . A 650 MET CA . 18804 1 186 . 1 1 17 17 MET CB C 13 32.067 0.400 . . . . . A 650 MET CB . 18804 1 187 . 1 1 17 17 MET CG C 13 32.105 0.400 . . . . . A 650 MET CG . 18804 1 188 . 1 1 17 17 MET CE C 13 16.575 0.400 . . . . . A 650 MET CE . 18804 1 189 . 1 1 17 17 MET N N 15 119.486 0.400 . . . . . A 650 MET N . 18804 1 190 . 1 1 18 18 VAL H H 1 8.038 0.020 . . . . . A 651 VAL H . 18804 1 191 . 1 1 18 18 VAL HA H 1 3.540 0.020 . . . . . A 651 VAL HA . 18804 1 192 . 1 1 18 18 VAL HB H 1 2.160 0.020 . . . . . A 651 VAL HB . 18804 1 193 . 1 1 18 18 VAL HG11 H 1 1.004 0.020 . . . . . A 651 VAL HG11 . 18804 1 194 . 1 1 18 18 VAL HG12 H 1 1.004 0.020 . . . . . A 651 VAL HG12 . 18804 1 195 . 1 1 18 18 VAL HG13 H 1 1.004 0.020 . . . . . A 651 VAL HG13 . 18804 1 196 . 1 1 18 18 VAL HG21 H 1 1.137 0.020 . . . . . A 651 VAL HG21 . 18804 1 197 . 1 1 18 18 VAL HG22 H 1 1.137 0.020 . . . . . A 651 VAL HG22 . 18804 1 198 . 1 1 18 18 VAL HG23 H 1 1.137 0.020 . . . . . A 651 VAL HG23 . 18804 1 199 . 1 1 18 18 VAL C C 13 176.672 0.400 . . . . . A 651 VAL C . 18804 1 200 . 1 1 18 18 VAL CA C 13 66.279 0.400 . . . . . A 651 VAL CA . 18804 1 201 . 1 1 18 18 VAL CB C 13 30.298 0.400 . . . . . A 651 VAL CB . 18804 1 202 . 1 1 18 18 VAL CG1 C 13 20.931 0.400 . . . . . A 651 VAL CG1 . 18804 1 203 . 1 1 18 18 VAL CG2 C 13 22.723 0.400 . . . . . A 651 VAL CG2 . 18804 1 204 . 1 1 18 18 VAL N N 15 118.009 0.400 . . . . . A 651 VAL N . 18804 1 205 . 1 1 19 19 GLY H H 1 8.157 0.020 . . . . . A 652 GLY H . 18804 1 206 . 1 1 19 19 GLY HA2 H 1 3.625 0.020 . . . . . A 652 GLY HA2 . 18804 1 207 . 1 1 19 19 GLY HA3 H 1 3.605 0.020 . . . . . A 652 GLY HA3 . 18804 1 208 . 1 1 19 19 GLY C C 13 173.359 0.400 . . . . . A 652 GLY C . 18804 1 209 . 1 1 19 19 GLY CA C 13 46.988 0.400 . . . . . A 652 GLY CA . 18804 1 210 . 1 1 19 19 GLY N N 15 105.785 0.400 . . . . . A 652 GLY N . 18804 1 211 . 1 1 20 20 ALA H H 1 8.050 0.020 . . . . . A 653 ALA H . 18804 1 212 . 1 1 20 20 ALA HA H 1 3.927 0.020 . . . . . A 653 ALA HA . 18804 1 213 . 1 1 20 20 ALA HB1 H 1 1.521 0.020 . . . . . A 653 ALA HB1 . 18804 1 214 . 1 1 20 20 ALA HB2 H 1 1.521 0.020 . . . . . A 653 ALA HB2 . 18804 1 215 . 1 1 20 20 ALA HB3 H 1 1.521 0.020 . . . . . A 653 ALA HB3 . 18804 1 216 . 1 1 20 20 ALA C C 13 177.608 0.400 . . . . . A 653 ALA C . 18804 1 217 . 1 1 20 20 ALA CA C 13 54.647 0.400 . . . . . A 653 ALA CA . 18804 1 218 . 1 1 20 20 ALA CB C 13 17.557 0.400 . . . . . A 653 ALA CB . 18804 1 219 . 1 1 20 20 ALA N N 15 121.803 0.400 . . . . . A 653 ALA N . 18804 1 220 . 1 1 21 21 LEU H H 1 7.919 0.020 . . . . . A 654 LEU H . 18804 1 221 . 1 1 21 21 LEU HA H 1 3.952 0.020 . . . . . A 654 LEU HA . 18804 1 222 . 1 1 21 21 LEU HB2 H 1 1.780 0.020 . . . . . A 654 LEU HB2 . 18804 1 223 . 1 1 21 21 LEU HB3 H 1 1.616 0.020 . . . . . A 654 LEU HB3 . 18804 1 224 . 1 1 21 21 LEU HG H 1 1.661 0.020 . . . . . A 654 LEU HG . 18804 1 225 . 1 1 21 21 LEU HD11 H 1 0.946 0.020 . . . . . A 654 LEU HD11 . 18804 1 226 . 1 1 21 21 LEU HD12 H 1 0.946 0.020 . . . . . A 654 LEU HD12 . 18804 1 227 . 1 1 21 21 LEU HD13 H 1 0.946 0.020 . . . . . A 654 LEU HD13 . 18804 1 228 . 1 1 21 21 LEU HD21 H 1 0.909 0.020 . . . . . A 654 LEU HD21 . 18804 1 229 . 1 1 21 21 LEU HD22 H 1 0.909 0.020 . . . . . A 654 LEU HD22 . 18804 1 230 . 1 1 21 21 LEU HD23 H 1 0.909 0.020 . . . . . A 654 LEU HD23 . 18804 1 231 . 1 1 21 21 LEU C C 13 177.361 0.400 . . . . . A 654 LEU C . 18804 1 232 . 1 1 21 21 LEU CA C 13 57.262 0.400 . . . . . A 654 LEU CA . 18804 1 233 . 1 1 21 21 LEU CB C 13 40.903 0.400 . . . . . A 654 LEU CB . 18804 1 234 . 1 1 21 21 LEU CG C 13 26.241 0.400 . . . . . A 654 LEU CG . 18804 1 235 . 1 1 21 21 LEU CD1 C 13 23.978 0.400 . . . . . A 654 LEU CD1 . 18804 1 236 . 1 1 21 21 LEU CD2 C 13 23.462 0.400 . . . . . A 654 LEU CD2 . 18804 1 237 . 1 1 21 21 LEU N N 15 116.652 0.400 . . . . . A 654 LEU N . 18804 1 238 . 1 1 22 22 LEU H H 1 8.189 0.020 . . . . . A 655 LEU H . 18804 1 239 . 1 1 22 22 LEU HA H 1 3.937 0.020 . . . . . A 655 LEU HA . 18804 1 240 . 1 1 22 22 LEU HB2 H 1 1.804 0.020 . . . . . A 655 LEU HB2 . 18804 1 241 . 1 1 22 22 LEU HB3 H 1 1.510 0.020 . . . . . A 655 LEU HB3 . 18804 1 242 . 1 1 22 22 LEU HG H 1 1.657 0.020 . . . . . A 655 LEU HG . 18804 1 243 . 1 1 22 22 LEU HD11 H 1 0.916 0.020 . . . . . A 655 LEU HD11 . 18804 1 244 . 1 1 22 22 LEU HD12 H 1 0.916 0.020 . . . . . A 655 LEU HD12 . 18804 1 245 . 1 1 22 22 LEU HD13 H 1 0.916 0.020 . . . . . A 655 LEU HD13 . 18804 1 246 . 1 1 22 22 LEU HD21 H 1 0.880 0.020 . . . . . A 655 LEU HD21 . 18804 1 247 . 1 1 22 22 LEU HD22 H 1 0.880 0.020 . . . . . A 655 LEU HD22 . 18804 1 248 . 1 1 22 22 LEU HD23 H 1 0.880 0.020 . . . . . A 655 LEU HD23 . 18804 1 249 . 1 1 22 22 LEU C C 13 177.353 0.400 . . . . . A 655 LEU C . 18804 1 250 . 1 1 22 22 LEU CA C 13 57.515 0.400 . . . . . A 655 LEU CA . 18804 1 251 . 1 1 22 22 LEU CB C 13 40.810 0.400 . . . . . A 655 LEU CB . 18804 1 252 . 1 1 22 22 LEU CG C 13 26.228 0.400 . . . . . A 655 LEU CG . 18804 1 253 . 1 1 22 22 LEU CD1 C 13 24.391 0.400 . . . . . A 655 LEU CD1 . 18804 1 254 . 1 1 22 22 LEU CD2 C 13 22.978 0.400 . . . . . A 655 LEU CD2 . 18804 1 255 . 1 1 22 22 LEU N N 15 117.910 0.400 . . . . . A 655 LEU N . 18804 1 256 . 1 1 23 23 LEU H H 1 8.022 0.020 . . . . . A 656 LEU H . 18804 1 257 . 1 1 23 23 LEU HA H 1 3.909 0.020 . . . . . A 656 LEU HA . 18804 1 258 . 1 1 23 23 LEU HB2 H 1 1.679 0.020 . . . . . A 656 LEU HB2 . 18804 1 259 . 1 1 23 23 LEU HB3 H 1 1.823 0.020 . . . . . A 656 LEU HB3 . 18804 1 260 . 1 1 23 23 LEU HG H 1 1.651 0.020 . . . . . A 656 LEU HG . 18804 1 261 . 1 1 23 23 LEU HD11 H 1 0.878 0.020 . . . . . A 656 LEU HD11 . 18804 1 262 . 1 1 23 23 LEU HD12 H 1 0.878 0.020 . . . . . A 656 LEU HD12 . 18804 1 263 . 1 1 23 23 LEU HD13 H 1 0.878 0.020 . . . . . A 656 LEU HD13 . 18804 1 264 . 1 1 23 23 LEU HD21 H 1 0.903 0.020 . . . . . A 656 LEU HD21 . 18804 1 265 . 1 1 23 23 LEU HD22 H 1 0.903 0.020 . . . . . A 656 LEU HD22 . 18804 1 266 . 1 1 23 23 LEU HD23 H 1 0.903 0.020 . . . . . A 656 LEU HD23 . 18804 1 267 . 1 1 23 23 LEU C C 13 177.304 0.400 . . . . . A 656 LEU C . 18804 1 268 . 1 1 23 23 LEU CA C 13 57.497 0.400 . . . . . A 656 LEU CA . 18804 1 269 . 1 1 23 23 LEU CB C 13 40.761 0.400 . . . . . A 656 LEU CB . 18804 1 270 . 1 1 23 23 LEU CG C 13 26.205 0.400 . . . . . A 656 LEU CG . 18804 1 271 . 1 1 23 23 LEU CD1 C 13 23.852 0.400 . . . . . A 656 LEU CD1 . 18804 1 272 . 1 1 23 23 LEU CD2 C 13 23.643 0.400 . . . . . A 656 LEU CD2 . 18804 1 273 . 1 1 23 23 LEU N N 15 118.140 0.400 . . . . . A 656 LEU N . 18804 1 274 . 1 1 24 24 LEU H H 1 8.073 0.020 . . . . . A 657 LEU H . 18804 1 275 . 1 1 24 24 LEU HA H 1 3.838 0.020 . . . . . A 657 LEU HA . 18804 1 276 . 1 1 24 24 LEU HB2 H 1 1.783 0.020 . . . . . A 657 LEU HB2 . 18804 1 277 . 1 1 24 24 LEU HB3 H 1 1.671 0.020 . . . . . A 657 LEU HB3 . 18804 1 278 . 1 1 24 24 LEU HG H 1 1.647 0.020 . . . . . A 657 LEU HG . 18804 1 279 . 1 1 24 24 LEU HD11 H 1 0.902 0.020 . . . . . A 657 LEU HD11 . 18804 1 280 . 1 1 24 24 LEU HD12 H 1 0.902 0.020 . . . . . A 657 LEU HD12 . 18804 1 281 . 1 1 24 24 LEU HD13 H 1 0.902 0.020 . . . . . A 657 LEU HD13 . 18804 1 282 . 1 1 24 24 LEU HD21 H 1 0.870 0.020 . . . . . A 657 LEU HD21 . 18804 1 283 . 1 1 24 24 LEU HD22 H 1 0.870 0.020 . . . . . A 657 LEU HD22 . 18804 1 284 . 1 1 24 24 LEU HD23 H 1 0.870 0.020 . . . . . A 657 LEU HD23 . 18804 1 285 . 1 1 24 24 LEU C C 13 177.304 0.400 . . . . . A 657 LEU C . 18804 1 286 . 1 1 24 24 LEU CA C 13 57.576 0.400 . . . . . A 657 LEU CA . 18804 1 287 . 1 1 24 24 LEU CB C 13 40.796 0.400 . . . . . A 657 LEU CB . 18804 1 288 . 1 1 24 24 LEU CG C 13 26.185 0.400 . . . . . A 657 LEU CG . 18804 1 289 . 1 1 24 24 LEU CD1 C 13 23.903 0.400 . . . . . A 657 LEU CD1 . 18804 1 290 . 1 1 24 24 LEU CD2 C 13 23.386 0.400 . . . . . A 657 LEU CD2 . 18804 1 291 . 1 1 24 24 LEU N N 15 118.079 0.400 . . . . . A 657 LEU N . 18804 1 292 . 1 1 25 25 LEU H H 1 8.148 0.020 . . . . . A 658 LEU H . 18804 1 293 . 1 1 25 25 LEU HA H 1 3.923 0.020 . . . . . A 658 LEU HA . 18804 1 294 . 1 1 25 25 LEU HB2 H 1 1.822 0.020 . . . . . A 658 LEU HB2 . 18804 1 295 . 1 1 25 25 LEU HB3 H 1 1.662 0.020 . . . . . A 658 LEU HB3 . 18804 1 296 . 1 1 25 25 LEU HG H 1 1.644 0.020 . . . . . A 658 LEU HG . 18804 1 297 . 1 1 25 25 LEU HD11 H 1 0.913 0.020 . . . . . A 658 LEU HD11 . 18804 1 298 . 1 1 25 25 LEU HD12 H 1 0.913 0.020 . . . . . A 658 LEU HD12 . 18804 1 299 . 1 1 25 25 LEU HD13 H 1 0.913 0.020 . . . . . A 658 LEU HD13 . 18804 1 300 . 1 1 25 25 LEU HD21 H 1 0.860 0.020 . . . . . A 658 LEU HD21 . 18804 1 301 . 1 1 25 25 LEU HD22 H 1 0.860 0.020 . . . . . A 658 LEU HD22 . 18804 1 302 . 1 1 25 25 LEU HD23 H 1 0.860 0.020 . . . . . A 658 LEU HD23 . 18804 1 303 . 1 1 25 25 LEU C C 13 177.353 0.400 . . . . . A 658 LEU C . 18804 1 304 . 1 1 25 25 LEU CA C 13 57.509 0.400 . . . . . A 658 LEU CA . 18804 1 305 . 1 1 25 25 LEU CB C 13 40.889 0.400 . . . . . A 658 LEU CB . 18804 1 306 . 1 1 25 25 LEU CG C 13 26.172 0.400 . . . . . A 658 LEU CG . 18804 1 307 . 1 1 25 25 LEU CD1 C 13 23.978 0.400 . . . . . A 658 LEU CD1 . 18804 1 308 . 1 1 25 25 LEU CD2 C 13 23.147 0.400 . . . . . A 658 LEU CD2 . 18804 1 309 . 1 1 25 25 LEU N N 15 118.238 0.400 . . . . . A 658 LEU N . 18804 1 310 . 1 1 26 26 VAL H H 1 8.150 0.020 . . . . . A 659 VAL H . 18804 1 311 . 1 1 26 26 VAL HA H 1 3.504 0.020 . . . . . A 659 VAL HA . 18804 1 312 . 1 1 26 26 VAL HB H 1 2.231 0.020 . . . . . A 659 VAL HB . 18804 1 313 . 1 1 26 26 VAL HG11 H 1 0.962 0.020 . . . . . A 659 VAL HG11 . 18804 1 314 . 1 1 26 26 VAL HG12 H 1 0.962 0.020 . . . . . A 659 VAL HG12 . 18804 1 315 . 1 1 26 26 VAL HG13 H 1 0.962 0.020 . . . . . A 659 VAL HG13 . 18804 1 316 . 1 1 26 26 VAL HG21 H 1 1.107 0.020 . . . . . A 659 VAL HG21 . 18804 1 317 . 1 1 26 26 VAL HG22 H 1 1.107 0.020 . . . . . A 659 VAL HG22 . 18804 1 318 . 1 1 26 26 VAL HG23 H 1 1.107 0.020 . . . . . A 659 VAL HG23 . 18804 1 319 . 1 1 26 26 VAL C C 13 176.888 0.400 . . . . . A 659 VAL C . 18804 1 320 . 1 1 26 26 VAL CA C 13 66.492 0.400 . . . . . A 659 VAL CA . 18804 1 321 . 1 1 26 26 VAL CB C 13 30.372 0.400 . . . . . A 659 VAL CB . 18804 1 322 . 1 1 26 26 VAL CG1 C 13 20.742 0.400 . . . . . A 659 VAL CG1 . 18804 1 323 . 1 1 26 26 VAL CG2 C 13 22.430 0.400 . . . . . A 659 VAL CG2 . 18804 1 324 . 1 1 26 26 VAL N N 15 117.951 0.400 . . . . . A 659 VAL N . 18804 1 325 . 1 1 27 27 VAL H H 1 8.220 0.020 . . . . . A 660 VAL H . 18804 1 326 . 1 1 27 27 VAL HA H 1 3.489 0.020 . . . . . A 660 VAL HA . 18804 1 327 . 1 1 27 27 VAL HB H 1 2.197 0.020 . . . . . A 660 VAL HB . 18804 1 328 . 1 1 27 27 VAL HG11 H 1 0.935 0.020 . . . . . A 660 VAL HG11 . 18804 1 329 . 1 1 27 27 VAL HG12 H 1 0.935 0.020 . . . . . A 660 VAL HG12 . 18804 1 330 . 1 1 27 27 VAL HG13 H 1 0.935 0.020 . . . . . A 660 VAL HG13 . 18804 1 331 . 1 1 27 27 VAL HG21 H 1 1.064 0.020 . . . . . A 660 VAL HG21 . 18804 1 332 . 1 1 27 27 VAL HG22 H 1 1.064 0.020 . . . . . A 660 VAL HG22 . 18804 1 333 . 1 1 27 27 VAL HG23 H 1 1.064 0.020 . . . . . A 660 VAL HG23 . 18804 1 334 . 1 1 27 27 VAL C C 13 176.494 0.400 . . . . . A 660 VAL C . 18804 1 335 . 1 1 27 27 VAL CA C 13 66.350 0.400 . . . . . A 660 VAL CA . 18804 1 336 . 1 1 27 27 VAL CB C 13 30.390 0.400 . . . . . A 660 VAL CB . 18804 1 337 . 1 1 27 27 VAL CG1 C 13 20.850 0.400 . . . . . A 660 VAL CG1 . 18804 1 338 . 1 1 27 27 VAL CG2 C 13 22.534 0.400 . . . . . A 660 VAL CG2 . 18804 1 339 . 1 1 27 27 VAL N N 15 119.240 0.400 . . . . . A 660 VAL N . 18804 1 340 . 1 1 28 28 ALA H H 1 8.562 0.020 . . . . . A 661 ALA H . 18804 1 341 . 1 1 28 28 ALA HA H 1 3.892 0.020 . . . . . A 661 ALA HA . 18804 1 342 . 1 1 28 28 ALA HB1 H 1 1.517 0.020 . . . . . A 661 ALA HB1 . 18804 1 343 . 1 1 28 28 ALA HB2 H 1 1.517 0.020 . . . . . A 661 ALA HB2 . 18804 1 344 . 1 1 28 28 ALA HB3 H 1 1.517 0.020 . . . . . A 661 ALA HB3 . 18804 1 345 . 1 1 28 28 ALA C C 13 178.419 0.400 . . . . . A 661 ALA C . 18804 1 346 . 1 1 28 28 ALA CA C 13 55.095 0.400 . . . . . A 661 ALA CA . 18804 1 347 . 1 1 28 28 ALA CB C 13 17.299 0.400 . . . . . A 661 ALA CB . 18804 1 348 . 1 1 28 28 ALA N N 15 121.414 0.400 . . . . . A 661 ALA N . 18804 1 349 . 1 1 29 29 LEU H H 1 8.460 0.020 . . . . . A 662 LEU H . 18804 1 350 . 1 1 29 29 LEU HA H 1 3.977 0.020 . . . . . A 662 LEU HA . 18804 1 351 . 1 1 29 29 LEU HB2 H 1 1.824 0.020 . . . . . A 662 LEU HB2 . 18804 1 352 . 1 1 29 29 LEU HB3 H 1 1.568 0.020 . . . . . A 662 LEU HB3 . 18804 1 353 . 1 1 29 29 LEU HG H 1 1.776 0.020 . . . . . A 662 LEU HG . 18804 1 354 . 1 1 29 29 LEU HD11 H 1 0.940 0.020 . . . . . A 662 LEU HD11 . 18804 1 355 . 1 1 29 29 LEU HD12 H 1 0.940 0.020 . . . . . A 662 LEU HD12 . 18804 1 356 . 1 1 29 29 LEU HD13 H 1 0.940 0.020 . . . . . A 662 LEU HD13 . 18804 1 357 . 1 1 29 29 LEU HD21 H 1 0.927 0.020 . . . . . A 662 LEU HD21 . 18804 1 358 . 1 1 29 29 LEU HD22 H 1 0.927 0.020 . . . . . A 662 LEU HD22 . 18804 1 359 . 1 1 29 29 LEU HD23 H 1 0.927 0.020 . . . . . A 662 LEU HD23 . 18804 1 360 . 1 1 29 29 LEU C C 13 178.078 0.400 . . . . . A 662 LEU C . 18804 1 361 . 1 1 29 29 LEU CA C 13 57.316 0.400 . . . . . A 662 LEU CA . 18804 1 362 . 1 1 29 29 LEU CB C 13 41.039 0.400 . . . . . A 662 LEU CB . 18804 1 363 . 1 1 29 29 LEU CG C 13 26.286 0.400 . . . . . A 662 LEU CG . 18804 1 364 . 1 1 29 29 LEU CD1 C 13 24.200 0.400 . . . . . A 662 LEU CD1 . 18804 1 365 . 1 1 29 29 LEU CD2 C 13 23.497 0.400 . . . . . A 662 LEU CD2 . 18804 1 366 . 1 1 29 29 LEU N N 15 117.019 0.400 . . . . . A 662 LEU N . 18804 1 367 . 1 1 30 30 GLY H H 1 8.683 0.020 . . . . . A 663 GLY H . 18804 1 368 . 1 1 30 30 GLY HA2 H 1 3.662 0.020 . . . . . A 663 GLY HA2 . 18804 1 369 . 1 1 30 30 GLY HA3 H 1 3.590 0.020 . . . . . A 663 GLY HA3 . 18804 1 370 . 1 1 30 30 GLY C C 13 174.372 0.400 . . . . . A 663 GLY C . 18804 1 371 . 1 1 30 30 GLY CA C 13 47.099 0.400 . . . . . A 663 GLY CA . 18804 1 372 . 1 1 30 30 GLY N N 15 106.924 0.400 . . . . . A 663 GLY N . 18804 1 373 . 1 1 31 31 ILE H H 1 8.750 0.020 . . . . . A 664 ILE H . 18804 1 374 . 1 1 31 31 ILE HA H 1 3.699 0.020 . . . . . A 664 ILE HA . 18804 1 375 . 1 1 31 31 ILE HB H 1 1.999 0.020 . . . . . A 664 ILE HB . 18804 1 376 . 1 1 31 31 ILE HG12 H 1 0.958 0.020 . . . . . A 664 ILE HG12 . 18804 1 377 . 1 1 31 31 ILE HG13 H 1 1.937 0.020 . . . . . A 664 ILE HG13 . 18804 1 378 . 1 1 31 31 ILE HG21 H 1 1.001 0.020 . . . . . A 664 ILE HG21 . 18804 1 379 . 1 1 31 31 ILE HG22 H 1 1.001 0.020 . . . . . A 664 ILE HG22 . 18804 1 380 . 1 1 31 31 ILE HG23 H 1 1.001 0.020 . . . . . A 664 ILE HG23 . 18804 1 381 . 1 1 31 31 ILE HD11 H 1 0.859 0.020 . . . . . A 664 ILE HD11 . 18804 1 382 . 1 1 31 31 ILE HD12 H 1 0.859 0.020 . . . . . A 664 ILE HD12 . 18804 1 383 . 1 1 31 31 ILE HD13 H 1 0.859 0.020 . . . . . A 664 ILE HD13 . 18804 1 384 . 1 1 31 31 ILE C C 13 177.614 0.400 . . . . . A 664 ILE C . 18804 1 385 . 1 1 31 31 ILE CA C 13 65.035 0.400 . . . . . A 664 ILE CA . 18804 1 386 . 1 1 31 31 ILE CB C 13 36.832 0.400 . . . . . A 664 ILE CB . 18804 1 387 . 1 1 31 31 ILE CG1 C 13 28.594 0.400 . . . . . A 664 ILE CG1 . 18804 1 388 . 1 1 31 31 ILE CG2 C 13 17.051 0.400 . . . . . A 664 ILE CG2 . 18804 1 389 . 1 1 31 31 ILE CD1 C 13 13.094 0.400 . . . . . A 664 ILE CD1 . 18804 1 390 . 1 1 31 31 ILE N N 15 121.523 0.400 . . . . . A 664 ILE N . 18804 1 391 . 1 1 32 32 GLY H H 1 8.689 0.020 . . . . . A 665 GLY H . 18804 1 392 . 1 1 32 32 GLY HA2 H 1 3.688 0.020 . . . . . A 665 GLY HA2 . 18804 1 393 . 1 1 32 32 GLY HA3 H 1 3.615 0.020 . . . . . A 665 GLY HA3 . 18804 1 394 . 1 1 32 32 GLY C C 13 174.402 0.400 . . . . . A 665 GLY C . 18804 1 395 . 1 1 32 32 GLY CA C 13 47.209 0.400 . . . . . A 665 GLY CA . 18804 1 396 . 1 1 32 32 GLY N N 15 107.803 0.400 . . . . . A 665 GLY N . 18804 1 397 . 1 1 33 33 LEU H H 1 8.744 0.020 . . . . . A 666 LEU H . 18804 1 398 . 1 1 33 33 LEU HA H 1 4.035 0.020 . . . . . A 666 LEU HA . 18804 1 399 . 1 1 33 33 LEU HB2 H 1 1.906 0.020 . . . . . A 666 LEU HB2 . 18804 1 400 . 1 1 33 33 LEU HB3 H 1 1.548 0.020 . . . . . A 666 LEU HB3 . 18804 1 401 . 1 1 33 33 LEU HG H 1 1.783 0.020 . . . . . A 666 LEU HG . 18804 1 402 . 1 1 33 33 LEU HD11 H 1 0.976 0.020 . . . . . A 666 LEU HD11 . 18804 1 403 . 1 1 33 33 LEU HD12 H 1 0.976 0.020 . . . . . A 666 LEU HD12 . 18804 1 404 . 1 1 33 33 LEU HD13 H 1 0.976 0.020 . . . . . A 666 LEU HD13 . 18804 1 405 . 1 1 33 33 LEU HD21 H 1 0.948 0.020 . . . . . A 666 LEU HD21 . 18804 1 406 . 1 1 33 33 LEU HD22 H 1 0.948 0.020 . . . . . A 666 LEU HD22 . 18804 1 407 . 1 1 33 33 LEU HD23 H 1 0.948 0.020 . . . . . A 666 LEU HD23 . 18804 1 408 . 1 1 33 33 LEU C C 13 178.291 0.400 . . . . . A 666 LEU C . 18804 1 409 . 1 1 33 33 LEU CA C 13 57.331 0.400 . . . . . A 666 LEU CA . 18804 1 410 . 1 1 33 33 LEU CB C 13 41.220 0.400 . . . . . A 666 LEU CB . 18804 1 411 . 1 1 33 33 LEU CG C 13 26.298 0.400 . . . . . A 666 LEU CG . 18804 1 412 . 1 1 33 33 LEU CD1 C 13 24.630 0.400 . . . . . A 666 LEU CD1 . 18804 1 413 . 1 1 33 33 LEU CD2 C 13 23.286 0.400 . . . . . A 666 LEU CD2 . 18804 1 414 . 1 1 33 33 LEU N N 15 121.365 0.400 . . . . . A 666 LEU N . 18804 1 415 . 1 1 34 34 PHE H H 1 8.454 0.020 . . . . . A 667 PHE H . 18804 1 416 . 1 1 34 34 PHE HA H 1 4.091 0.020 . . . . . A 667 PHE HA . 18804 1 417 . 1 1 34 34 PHE HB2 H 1 3.174 0.020 . . . . . A 667 PHE HB2 . 18804 1 418 . 1 1 34 34 PHE HB3 H 1 3.327 0.020 . . . . . A 667 PHE HB3 . 18804 1 419 . 1 1 34 34 PHE HD1 H 1 7.271 0.020 . . . . . A 667 PHE HD1 . 18804 1 420 . 1 1 34 34 PHE HD2 H 1 7.271 0.020 . . . . . A 667 PHE HD2 . 18804 1 421 . 1 1 34 34 PHE HE1 H 1 7.230 0.020 . . . . . A 667 PHE HE1 . 18804 1 422 . 1 1 34 34 PHE HE2 H 1 7.126 0.020 . . . . . A 667 PHE HE2 . 18804 1 423 . 1 1 34 34 PHE HZ H 1 7.232 0.020 . . . . . A 667 PHE HZ . 18804 1 424 . 1 1 34 34 PHE C C 13 176.965 0.400 . . . . . A 667 PHE C . 18804 1 425 . 1 1 34 34 PHE CA C 13 61.031 0.400 . . . . . A 667 PHE CA . 18804 1 426 . 1 1 34 34 PHE CB C 13 38.761 0.400 . . . . . A 667 PHE CB . 18804 1 427 . 1 1 34 34 PHE CD1 C 13 132.123 0.400 . . . . . A 667 PHE CD1 . 18804 1 428 . 1 1 34 34 PHE CE1 C 13 131.270 0.400 . . . . . A 667 PHE CE1 . 18804 1 429 . 1 1 34 34 PHE CE2 C 13 130.825 0.400 . . . . . A 667 PHE CE2 . 18804 1 430 . 1 1 34 34 PHE CZ C 13 128.980 0.400 . . . . . A 667 PHE CZ . 18804 1 431 . 1 1 34 34 PHE N N 15 119.838 0.400 . . . . . A 667 PHE N . 18804 1 432 . 1 1 35 35 MET H H 1 8.701 0.020 . . . . . A 668 MET H . 18804 1 433 . 1 1 35 35 MET HA H 1 4.035 0.020 . . . . . A 668 MET HA . 18804 1 434 . 1 1 35 35 MET HB2 H 1 2.261 0.020 . . . . . A 668 MET HB2 . 18804 1 435 . 1 1 35 35 MET HB3 H 1 2.066 0.020 . . . . . A 668 MET HB3 . 18804 1 436 . 1 1 35 35 MET HG2 H 1 2.692 0.020 . . . . . A 668 MET HG2 . 18804 1 437 . 1 1 35 35 MET HG3 H 1 2.814 0.020 . . . . . A 668 MET HG3 . 18804 1 438 . 1 1 35 35 MET HE1 H 1 2.049 0.020 . . . . . A 668 MET HE1 . 18804 1 439 . 1 1 35 35 MET HE2 H 1 2.049 0.020 . . . . . A 668 MET HE2 . 18804 1 440 . 1 1 35 35 MET HE3 H 1 2.049 0.020 . . . . . A 668 MET HE3 . 18804 1 441 . 1 1 35 35 MET C C 13 177.678 0.400 . . . . . A 668 MET C . 18804 1 442 . 1 1 35 35 MET CA C 13 57.405 0.400 . . . . . A 668 MET CA . 18804 1 443 . 1 1 35 35 MET CB C 13 31.739 0.400 . . . . . A 668 MET CB . 18804 1 444 . 1 1 35 35 MET CG C 13 32.428 0.400 . . . . . A 668 MET CG . 18804 1 445 . 1 1 35 35 MET CE C 13 16.479 0.400 . . . . . A 668 MET CE . 18804 1 446 . 1 1 35 35 MET N N 15 116.868 0.400 . . . . . A 668 MET N . 18804 1 447 . 1 1 36 36 ARG H H 1 8.044 0.020 . . . . . A 669 ARG H . 18804 1 448 . 1 1 36 36 ARG HA H 1 4.135 0.020 . . . . . A 669 ARG HA . 18804 1 449 . 1 1 36 36 ARG HB2 H 1 1.906 0.020 . . . . . A 669 ARG HB2 . 18804 1 450 . 1 1 36 36 ARG HB3 H 1 2.010 0.020 . . . . . A 669 ARG HB3 . 18804 1 451 . 1 1 36 36 ARG HG2 H 1 1.689 0.020 . . . . . A 669 ARG HG2 . 18804 1 452 . 1 1 36 36 ARG HG3 H 1 1.741 0.020 . . . . . A 669 ARG HG3 . 18804 1 453 . 1 1 36 36 ARG HD2 H 1 3.093 0.020 . . . . . A 669 ARG HD2 . 18804 1 454 . 1 1 36 36 ARG HD3 H 1 3.160 0.020 . . . . . A 669 ARG HD3 . 18804 1 455 . 1 1 36 36 ARG HE H 1 7.718 0.020 . . . . . A 669 ARG HE . 18804 1 456 . 1 1 36 36 ARG HH11 H 1 6.948 0.020 . . . . . A 669 ARG HH11 . 18804 1 457 . 1 1 36 36 ARG HH12 H 1 6.948 0.020 . . . . . A 669 ARG HH12 . 18804 1 458 . 1 1 36 36 ARG C C 13 177.120 0.400 . . . . . A 669 ARG C . 18804 1 459 . 1 1 36 36 ARG CA C 13 57.252 0.400 . . . . . A 669 ARG CA . 18804 1 460 . 1 1 36 36 ARG CB C 13 29.504 0.400 . . . . . A 669 ARG CB . 18804 1 461 . 1 1 36 36 ARG CG C 13 26.746 0.400 . . . . . A 669 ARG CG . 18804 1 462 . 1 1 36 36 ARG CD C 13 42.790 0.400 . . . . . A 669 ARG CD . 18804 1 463 . 1 1 36 36 ARG N N 15 118.600 0.400 . . . . . A 669 ARG N . 18804 1 464 . 1 1 36 36 ARG NE N 15 84.355 0.400 . . . . . A 669 ARG NE . 18804 1 465 . 1 1 37 37 ARG H H 1 7.864 0.020 . . . . . A 670 ARG H . 18804 1 466 . 1 1 37 37 ARG HA H 1 4.125 0.020 . . . . . A 670 ARG HA . 18804 1 467 . 1 1 37 37 ARG HB2 H 1 1.789 0.020 . . . . . A 670 ARG HB2 . 18804 1 468 . 1 1 37 37 ARG HB3 H 1 1.866 0.020 . . . . . A 670 ARG HB3 . 18804 1 469 . 1 1 37 37 ARG HG2 H 1 1.766 0.020 . . . . . A 670 ARG HG2 . 18804 1 470 . 1 1 37 37 ARG HG3 H 1 1.766 0.020 . . . . . A 670 ARG HG3 . 18804 1 471 . 1 1 37 37 ARG HD2 H 1 3.195 0.020 . . . . . A 670 ARG HD2 . 18804 1 472 . 1 1 37 37 ARG HD3 H 1 3.195 0.020 . . . . . A 670 ARG HD3 . 18804 1 473 . 1 1 37 37 ARG HE H 1 7.580 0.020 . . . . . A 670 ARG HE . 18804 1 474 . 1 1 37 37 ARG HH11 H 1 6.888 0.020 . . . . . A 670 ARG HH11 . 18804 1 475 . 1 1 37 37 ARG HH12 H 1 6.888 0.020 . . . . . A 670 ARG HH12 . 18804 1 476 . 1 1 37 37 ARG C C 13 176.240 0.400 . . . . . A 670 ARG C . 18804 1 477 . 1 1 37 37 ARG CA C 13 56.738 0.400 . . . . . A 670 ARG CA . 18804 1 478 . 1 1 37 37 ARG CB C 13 29.467 0.400 . . . . . A 670 ARG CB . 18804 1 479 . 1 1 37 37 ARG CG C 13 26.664 0.400 . . . . . A 670 ARG CG . 18804 1 480 . 1 1 37 37 ARG CD C 13 42.514 0.400 . . . . . A 670 ARG CD . 18804 1 481 . 1 1 37 37 ARG N N 15 118.124 0.400 . . . . . A 670 ARG N . 18804 1 482 . 1 1 37 37 ARG NE N 15 84.508 0.400 . . . . . A 670 ARG NE . 18804 1 483 . 1 1 38 38 ARG H H 1 7.677 0.020 . . . . . A 671 ARG H . 18804 1 484 . 1 1 38 38 ARG HA H 1 4.086 0.020 . . . . . A 671 ARG HA . 18804 1 485 . 1 1 38 38 ARG HB2 H 1 1.539 0.020 . . . . . A 671 ARG HB2 . 18804 1 486 . 1 1 38 38 ARG HB3 H 1 1.667 0.020 . . . . . A 671 ARG HB3 . 18804 1 487 . 1 1 38 38 ARG HG2 H 1 1.458 0.020 . . . . . A 671 ARG HG2 . 18804 1 488 . 1 1 38 38 ARG HG3 H 1 1.458 0.020 . . . . . A 671 ARG HG3 . 18804 1 489 . 1 1 38 38 ARG HD2 H 1 3.073 0.020 . . . . . A 671 ARG HD2 . 18804 1 490 . 1 1 38 38 ARG HD3 H 1 3.073 0.020 . . . . . A 671 ARG HD3 . 18804 1 491 . 1 1 38 38 ARG HE H 1 7.434 0.020 . . . . . A 671 ARG HE . 18804 1 492 . 1 1 38 38 ARG HH11 H 1 6.898 0.020 . . . . . A 671 ARG HH11 . 18804 1 493 . 1 1 38 38 ARG HH12 H 1 6.898 0.020 . . . . . A 671 ARG HH12 . 18804 1 494 . 1 1 38 38 ARG C C 13 175.233 0.400 . . . . . A 671 ARG C . 18804 1 495 . 1 1 38 38 ARG CA C 13 55.731 0.400 . . . . . A 671 ARG CA . 18804 1 496 . 1 1 38 38 ARG CB C 13 29.494 0.400 . . . . . A 671 ARG CB . 18804 1 497 . 1 1 38 38 ARG CG C 13 26.207 0.400 . . . . . A 671 ARG CG . 18804 1 498 . 1 1 38 38 ARG CD C 13 42.408 0.400 . . . . . A 671 ARG CD . 18804 1 499 . 1 1 38 38 ARG N N 15 117.904 0.400 . . . . . A 671 ARG N . 18804 1 500 . 1 1 38 38 ARG NE N 15 84.809 0.400 . . . . . A 671 ARG NE . 18804 1 501 . 1 1 39 39 HIS H H 1 7.947 0.020 . . . . . A 672 HIS H . 18804 1 502 . 1 1 39 39 HIS HA H 1 4.603 0.020 . . . . . A 672 HIS HA . 18804 1 503 . 1 1 39 39 HIS HB2 H 1 3.139 0.020 . . . . . A 672 HIS HB2 . 18804 1 504 . 1 1 39 39 HIS HB3 H 1 3.258 0.020 . . . . . A 672 HIS HB3 . 18804 1 505 . 1 1 39 39 HIS HD2 H 1 6.755 0.020 . . . . . A 672 HIS HD2 . 18804 1 506 . 1 1 39 39 HIS HE1 H 1 8.367 0.020 . . . . . A 672 HIS HE1 . 18804 1 507 . 1 1 39 39 HIS C C 13 173.634 0.400 . . . . . A 672 HIS C . 18804 1 508 . 1 1 39 39 HIS CA C 13 54.841 0.400 . . . . . A 672 HIS CA . 18804 1 509 . 1 1 39 39 HIS CB C 13 28.186 0.400 . . . . . A 672 HIS CB . 18804 1 510 . 1 1 39 39 HIS CD2 C 13 130.383 0.400 . . . . . A 672 HIS CD2 . 18804 1 511 . 1 1 39 39 HIS CE1 C 13 136.060 0.400 . . . . . A 672 HIS CE1 . 18804 1 512 . 1 1 39 39 HIS N N 15 117.137 0.400 . . . . . A 672 HIS N . 18804 1 513 . 1 1 40 40 ILE H H 1 7.900 0.020 . . . . . A 673 ILE H . 18804 1 514 . 1 1 40 40 ILE HA H 1 4.074 0.020 . . . . . A 673 ILE HA . 18804 1 515 . 1 1 40 40 ILE HB H 1 1.813 0.020 . . . . . A 673 ILE HB . 18804 1 516 . 1 1 40 40 ILE HG12 H 1 1.139 0.020 . . . . . A 673 ILE HG12 . 18804 1 517 . 1 1 40 40 ILE HG13 H 1 1.453 0.020 . . . . . A 673 ILE HG13 . 18804 1 518 . 1 1 40 40 ILE HG21 H 1 0.948 0.020 . . . . . A 673 ILE HG21 . 18804 1 519 . 1 1 40 40 ILE HG22 H 1 0.948 0.020 . . . . . A 673 ILE HG22 . 18804 1 520 . 1 1 40 40 ILE HG23 H 1 0.948 0.020 . . . . . A 673 ILE HG23 . 18804 1 521 . 1 1 40 40 ILE HD11 H 1 0.920 0.020 . . . . . A 673 ILE HD11 . 18804 1 522 . 1 1 40 40 ILE HD12 H 1 0.920 0.020 . . . . . A 673 ILE HD12 . 18804 1 523 . 1 1 40 40 ILE HD13 H 1 0.920 0.020 . . . . . A 673 ILE HD13 . 18804 1 524 . 1 1 40 40 ILE C C 13 174.922 0.400 . . . . . A 673 ILE C . 18804 1 525 . 1 1 40 40 ILE CA C 13 60.777 0.400 . . . . . A 673 ILE CA . 18804 1 526 . 1 1 40 40 ILE CB C 13 37.836 0.400 . . . . . A 673 ILE CB . 18804 1 527 . 1 1 40 40 ILE CG1 C 13 26.763 0.400 . . . . . A 673 ILE CG1 . 18804 1 528 . 1 1 40 40 ILE CG2 C 13 16.789 0.400 . . . . . A 673 ILE CG2 . 18804 1 529 . 1 1 40 40 ILE CD1 C 13 12.243 0.400 . . . . . A 673 ILE CD1 . 18804 1 530 . 1 1 40 40 ILE N N 15 120.795 0.400 . . . . . A 673 ILE N . 18804 1 531 . 1 1 41 41 VAL H H 1 8.003 0.020 . . . . . A 674 VAL H . 18804 1 532 . 1 1 41 41 VAL HA H 1 4.081 0.020 . . . . . A 674 VAL HA . 18804 1 533 . 1 1 41 41 VAL HB H 1 2.023 0.020 . . . . . A 674 VAL HB . 18804 1 534 . 1 1 41 41 VAL HG11 H 1 0.973 0.020 . . . . . A 674 VAL HG11 . 18804 1 535 . 1 1 41 41 VAL HG12 H 1 0.973 0.020 . . . . . A 674 VAL HG12 . 18804 1 536 . 1 1 41 41 VAL HG13 H 1 0.973 0.020 . . . . . A 674 VAL HG13 . 18804 1 537 . 1 1 41 41 VAL HG21 H 1 0.969 0.020 . . . . . A 674 VAL HG21 . 18804 1 538 . 1 1 41 41 VAL HG22 H 1 0.969 0.020 . . . . . A 674 VAL HG22 . 18804 1 539 . 1 1 41 41 VAL HG23 H 1 0.969 0.020 . . . . . A 674 VAL HG23 . 18804 1 540 . 1 1 41 41 VAL C C 13 174.876 0.400 . . . . . A 674 VAL C . 18804 1 541 . 1 1 41 41 VAL CA C 13 61.370 0.400 . . . . . A 674 VAL CA . 18804 1 542 . 1 1 41 41 VAL CB C 13 31.994 0.400 . . . . . A 674 VAL CB . 18804 1 543 . 1 1 41 41 VAL CG1 C 13 19.957 0.400 . . . . . A 674 VAL CG1 . 18804 1 544 . 1 1 41 41 VAL CG2 C 13 20.505 0.400 . . . . . A 674 VAL CG2 . 18804 1 545 . 1 1 41 41 VAL N N 15 122.867 0.400 . . . . . A 674 VAL N . 18804 1 546 . 1 1 42 42 ARG H H 1 8.266 0.020 . . . . . A 675 ARG H . 18804 1 547 . 1 1 42 42 ARG HA H 1 4.057 0.020 . . . . . A 675 ARG HA . 18804 1 548 . 1 1 42 42 ARG HB2 H 1 1.699 0.020 . . . . . A 675 ARG HB2 . 18804 1 549 . 1 1 42 42 ARG HB3 H 1 1.795 0.020 . . . . . A 675 ARG HB3 . 18804 1 550 . 1 1 42 42 ARG HG2 H 1 1.700 0.020 . . . . . A 675 ARG HG2 . 18804 1 551 . 1 1 42 42 ARG HG3 H 1 1.700 0.020 . . . . . A 675 ARG HG3 . 18804 1 552 . 1 1 42 42 ARG HD2 H 1 3.223 0.020 . . . . . A 675 ARG HD2 . 18804 1 553 . 1 1 42 42 ARG HD3 H 1 3.223 0.020 . . . . . A 675 ARG HD3 . 18804 1 554 . 1 1 42 42 ARG HE H 1 7.281 0.020 . . . . . A 675 ARG HE . 18804 1 555 . 1 1 42 42 ARG C C 13 174.922 0.400 . . . . . A 675 ARG C . 18804 1 556 . 1 1 42 42 ARG CA C 13 55.184 0.400 . . . . . A 675 ARG CA . 18804 1 557 . 1 1 42 42 ARG CB C 13 30.316 0.400 . . . . . A 675 ARG CB . 18804 1 558 . 1 1 42 42 ARG CG C 13 26.461 0.400 . . . . . A 675 ARG CG . 18804 1 559 . 1 1 42 42 ARG CD C 13 42.619 0.400 . . . . . A 675 ARG CD . 18804 1 560 . 1 1 42 42 ARG N N 15 124.866 0.400 . . . . . A 675 ARG N . 18804 1 561 . 1 1 42 42 ARG NE N 15 85.011 0.400 . . . . . A 675 ARG NE . 18804 1 562 . 1 1 43 43 LYS H H 1 8.260 0.020 . . . . . A 676 LYS H . 18804 1 563 . 1 1 43 43 LYS HA H 1 4.265 0.020 . . . . . A 676 LYS HA . 18804 1 564 . 1 1 43 43 LYS HB2 H 1 1.817 0.020 . . . . . A 676 LYS HB2 . 18804 1 565 . 1 1 43 43 LYS HB3 H 1 1.722 0.020 . . . . . A 676 LYS HB3 . 18804 1 566 . 1 1 43 43 LYS HG2 H 1 1.482 0.020 . . . . . A 676 LYS HG2 . 18804 1 567 . 1 1 43 43 LYS HG3 H 1 1.482 0.020 . . . . . A 676 LYS HG3 . 18804 1 568 . 1 1 43 43 LYS HD2 H 1 1.762 0.020 . . . . . A 676 LYS HD2 . 18804 1 569 . 1 1 43 43 LYS HD3 H 1 1.762 0.020 . . . . . A 676 LYS HD3 . 18804 1 570 . 1 1 43 43 LYS HE2 H 1 3.068 0.020 . . . . . A 676 LYS HE2 . 18804 1 571 . 1 1 43 43 LYS HE3 H 1 3.068 0.020 . . . . . A 676 LYS HE3 . 18804 1 572 . 1 1 43 43 LYS C C 13 174.625 0.400 . . . . . A 676 LYS C . 18804 1 573 . 1 1 43 43 LYS CA C 13 55.753 0.400 . . . . . A 676 LYS CA . 18804 1 574 . 1 1 43 43 LYS CB C 13 30.281 0.400 . . . . . A 676 LYS CB . 18804 1 575 . 1 1 43 43 LYS CG C 13 26.223 0.400 . . . . . A 676 LYS CG . 18804 1 576 . 1 1 43 43 LYS CD C 13 28.268 0.400 . . . . . A 676 LYS CD . 18804 1 577 . 1 1 43 43 LYS CE C 13 41.411 0.400 . . . . . A 676 LYS CE . 18804 1 578 . 1 1 43 43 LYS N N 15 123.517 0.400 . . . . . A 676 LYS N . 18804 1 579 . 1 1 44 44 ARG H H 1 7.905 0.020 . . . . . A 677 ARG H . 18804 1 580 . 1 1 44 44 ARG HA H 1 4.145 0.020 . . . . . A 677 ARG HA . 18804 1 581 . 1 1 44 44 ARG HB2 H 1 1.677 0.020 . . . . . A 677 ARG HB2 . 18804 1 582 . 1 1 44 44 ARG HB3 H 1 1.799 0.020 . . . . . A 677 ARG HB3 . 18804 1 583 . 1 1 44 44 ARG HG2 H 1 1.667 0.020 . . . . . A 677 ARG HG2 . 18804 1 584 . 1 1 44 44 ARG HG3 H 1 1.667 0.020 . . . . . A 677 ARG HG3 . 18804 1 585 . 1 1 44 44 ARG HD2 H 1 3.274 0.020 . . . . . A 677 ARG HD2 . 18804 1 586 . 1 1 44 44 ARG HD3 H 1 3.274 0.020 . . . . . A 677 ARG HD3 . 18804 1 587 . 1 1 44 44 ARG HE H 1 7.189 0.020 . . . . . A 677 ARG HE . 18804 1 588 . 1 1 44 44 ARG C C 13 179.952 0.400 . . . . . A 677 ARG C . 18804 1 589 . 1 1 44 44 ARG CA C 13 56.688 0.400 . . . . . A 677 ARG CA . 18804 1 590 . 1 1 44 44 ARG CB C 13 30.817 0.400 . . . . . A 677 ARG CB . 18804 1 591 . 1 1 44 44 ARG CG C 13 26.491 0.400 . . . . . A 677 ARG CG . 18804 1 592 . 1 1 44 44 ARG CD C 13 42.658 0.400 . . . . . A 677 ARG CD . 18804 1 593 . 1 1 44 44 ARG N N 15 127.651 0.400 . . . . . A 677 ARG N . 18804 1 594 . 1 1 44 44 ARG NE N 15 85.420 0.400 . . . . . A 677 ARG NE . 18804 1 stop_ save_