data_16426 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16426 _Entry.Title ; NMR-derived structure of residues 29-138 of murine Ets-1, containing the PNT domain, along with phosphorylated Thr38 and Ser41 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-07-27 _Entry.Accession_date 2009-07-27 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Hyun-Seo Kang . . . 16426 2 Gregory Lee . M. . 16426 3 Mary Nelson . L. . 16426 4 Barbara Graves . J. . 16426 5 Adam Blaszczak . G. . 16426 6 Lawrence McIntosh . P. . 16426 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' . 16426 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Lawrence McIntosh group; University of British Columbia' . 16426 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'conformational dynamics' . 16426 Ets-1 . 16426 'MAPK Phosphorylation' . 16426 'PNT domain' . 16426 'SAM domain' . 16426 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16426 heteronucl_NOEs 1 16426 heteronucl_T1_relaxation 1 16426 heteronucl_T2_relaxation 1 16426 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 503 16426 '15N chemical shifts' 119 16426 '1H chemical shifts' 797 16426 'heteronuclear NOE values' 103 16426 'T1 relaxation values' 103 16426 'T2 relaxation values' 103 16426 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 . . 2010-05-28 2009-07-27 update BMRB 'edit entity/assembly name' 16426 1 . . 2009-12-18 2009-07-27 original author 'original release' 16426 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JV3 . 16426 PDB 2KMD 'BMRB Entry Tracking System' 16426 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16426 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19002654 _Citation.Full_citation . _Citation.Title 'Detection and assignment of phosphoserine and phosphothreonine residues by (13)C- (31)P spin-echo difference NMR spectroscopy.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 43 _Citation.Journal_issue 1 _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 31 _Citation.Page_last 37 _Citation.Year 2009 _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 Lawrence McIntosh . P. . 16426 1 2 Hyun-Seo Kang . . . 16426 1 3 Mark Okon . . . 16426 1 4 Mary Nelson . L. . 16426 1 5 Barbara Graves . J. . 16426 1 6 Bernhard Brutscher . . . 16426 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16426 _Assembly.ID 1 _Assembly.Name 'murine Ets-1' _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 'murine Ets-1' 1 $entity_1 A . yes native no no . . . 16426 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 16426 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'murine Ets-1' _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 ; GSHMECADVPLLXPSXKEMM SQALKATFSGFTKEQQRLGI PKDPRQWTETHVRDWVMWAV NEFSLKGVDFQKFCMSGAAL CALGKECFLELAPDFVGDIL WEHLEILQKEDVK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 113 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 4205 . "ETS-1 Pointed domain" . . . . . 97.35 110 98.18 98.18 1.85e-72 . . . . 16426 1 2 no PDB 2JV3 . "Ets-1 Pnt Domain (29-138) Nmr Structure Ensemble" . . . . . 97.35 110 98.18 98.18 1.85e-72 . . . . 16426 1 3 no PDB 2KMD . "Ras Signaling Requires Dynamic Properties Of Ets1 For Phosphorylation- Enhanced Binding To Co-Activator Cbp" . . . . . 100.00 113 100.00 100.00 1.00e-74 . . . . 16426 1 4 no DBJ BAE40197 . "unnamed protein product [Mus musculus]" . . . . . 97.35 440 98.18 98.18 2.96e-70 . . . . 16426 1 5 no EMBL CAA37904 . "proto-oncogene [Mus musculus]" . . . . . 97.35 440 98.18 98.18 2.96e-70 . . . . 16426 1 6 no GB AAA21093 . "proto-oncogene [Rattus norvegicus]" . . . . . 97.35 441 97.27 98.18 6.76e-70 . . . . 16426 1 7 no GB AAA63299 . "EGF receptor-related protein [Mus musculus domesticus]" . . . . . 97.35 440 97.27 97.27 3.91e-69 . . . . 16426 1 8 no GB AAH10588 . "Ets1 protein [Mus musculus]" . . . . . 97.35 440 98.18 98.18 2.96e-70 . . . . 16426 1 9 no GB AAH13089 . "Ets1 protein, partial [Mus musculus]" . . . . . 80.53 393 100.00 100.00 1.46e-58 . . . . 16426 1 10 no GB AAI01928 . "Ets1 protein [Rattus norvegicus]" . . . . . 97.35 441 97.27 98.18 6.76e-70 . . . . 16426 1 11 no REF NP_001033731 . "protein C-ets-1 isoform 2 [Mus musculus]" . . . . . 97.35 353 98.18 98.18 1.19e-70 . . . . 16426 1 12 no REF NP_035938 . "protein C-ets-1 isoform 1 [Mus musculus]" . . . . . 97.35 440 98.18 98.18 2.96e-70 . . . . 16426 1 13 no REF NP_036687 . "protein C-ets-1 [Rattus norvegicus]" . . . . . 97.35 441 97.27 98.18 6.76e-70 . . . . 16426 1 14 no REF XP_003500343 . "PREDICTED: protein C-ets-1 isoform X1 [Cricetulus griseus]" . . . . . 97.35 354 97.27 98.18 1.92e-70 . . . . 16426 1 15 no REF XP_005347065 . "PREDICTED: protein C-ets-1 [Microtus ochrogaster]" . . . . . 97.35 441 97.27 98.18 6.76e-70 . . . . 16426 1 16 no SP P27577 . "RecName: Full=Protein C-ets-1; AltName: Full=p54" . . . . . 97.35 440 98.18 98.18 2.96e-70 . . . . 16426 1 17 no SP P41156 . "RecName: Full=Protein C-ets-1; AltName: Full=p54" . . . . . 97.35 441 97.27 98.18 6.76e-70 . . . . 16426 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 26 GLY . 16426 1 2 27 SER . 16426 1 3 28 HIS . 16426 1 4 29 MET . 16426 1 5 30 GLU . 16426 1 6 31 CYS . 16426 1 7 32 ALA . 16426 1 8 33 ASP . 16426 1 9 34 VAL . 16426 1 10 35 PRO . 16426 1 11 36 LEU . 16426 1 12 37 LEU . 16426 1 13 38 TPO . 16426 1 14 39 PRO . 16426 1 15 40 SER . 16426 1 16 41 SEP . 16426 1 17 42 LYS . 16426 1 18 43 GLU . 16426 1 19 44 MET . 16426 1 20 45 MET . 16426 1 21 46 SER . 16426 1 22 47 GLN . 16426 1 23 48 ALA . 16426 1 24 49 LEU . 16426 1 25 50 LYS . 16426 1 26 51 ALA . 16426 1 27 52 THR . 16426 1 28 53 PHE . 16426 1 29 54 SER . 16426 1 30 55 GLY . 16426 1 31 56 PHE . 16426 1 32 57 THR . 16426 1 33 58 LYS . 16426 1 34 59 GLU . 16426 1 35 60 GLN . 16426 1 36 61 GLN . 16426 1 37 62 ARG . 16426 1 38 63 LEU . 16426 1 39 64 GLY . 16426 1 40 65 ILE . 16426 1 41 66 PRO . 16426 1 42 67 LYS . 16426 1 43 68 ASP . 16426 1 44 69 PRO . 16426 1 45 70 ARG . 16426 1 46 71 GLN . 16426 1 47 72 TRP . 16426 1 48 73 THR . 16426 1 49 74 GLU . 16426 1 50 75 THR . 16426 1 51 76 HIS . 16426 1 52 77 VAL . 16426 1 53 78 ARG . 16426 1 54 79 ASP . 16426 1 55 80 TRP . 16426 1 56 81 VAL . 16426 1 57 82 MET . 16426 1 58 83 TRP . 16426 1 59 84 ALA . 16426 1 60 85 VAL . 16426 1 61 86 ASN . 16426 1 62 87 GLU . 16426 1 63 88 PHE . 16426 1 64 89 SER . 16426 1 65 90 LEU . 16426 1 66 91 LYS . 16426 1 67 92 GLY . 16426 1 68 93 VAL . 16426 1 69 94 ASP . 16426 1 70 95 PHE . 16426 1 71 96 GLN . 16426 1 72 97 LYS . 16426 1 73 98 PHE . 16426 1 74 99 CYS . 16426 1 75 100 MET . 16426 1 76 101 SER . 16426 1 77 102 GLY . 16426 1 78 103 ALA . 16426 1 79 104 ALA . 16426 1 80 105 LEU . 16426 1 81 106 CYS . 16426 1 82 107 ALA . 16426 1 83 108 LEU . 16426 1 84 109 GLY . 16426 1 85 110 LYS . 16426 1 86 111 GLU . 16426 1 87 112 CYS . 16426 1 88 113 PHE . 16426 1 89 114 LEU . 16426 1 90 115 GLU . 16426 1 91 116 LEU . 16426 1 92 117 ALA . 16426 1 93 118 PRO . 16426 1 94 119 ASP . 16426 1 95 120 PHE . 16426 1 96 121 VAL . 16426 1 97 122 GLY . 16426 1 98 123 ASP . 16426 1 99 124 ILE . 16426 1 100 125 LEU . 16426 1 101 126 TRP . 16426 1 102 127 GLU . 16426 1 103 128 HIS . 16426 1 104 129 LEU . 16426 1 105 130 GLU . 16426 1 106 131 ILE . 16426 1 107 132 LEU . 16426 1 108 133 GLN . 16426 1 109 134 LYS . 16426 1 110 135 GLU . 16426 1 111 136 ASP . 16426 1 112 137 VAL . 16426 1 113 138 LYS . 16426 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 . GLY 1 1 16426 1 . SER 2 2 16426 1 . HIS 3 3 16426 1 . MET 4 4 16426 1 . GLU 5 5 16426 1 . CYS 6 6 16426 1 . ALA 7 7 16426 1 . ASP 8 8 16426 1 . VAL 9 9 16426 1 . PRO 10 10 16426 1 . LEU 11 11 16426 1 . LEU 12 12 16426 1 . TPO 13 13 16426 1 . PRO 14 14 16426 1 . SER 15 15 16426 1 . SEP 16 16 16426 1 . LYS 17 17 16426 1 . GLU 18 18 16426 1 . MET 19 19 16426 1 . MET 20 20 16426 1 . SER 21 21 16426 1 . GLN 22 22 16426 1 . ALA 23 23 16426 1 . LEU 24 24 16426 1 . LYS 25 25 16426 1 . ALA 26 26 16426 1 . THR 27 27 16426 1 . PHE 28 28 16426 1 . SER 29 29 16426 1 . GLY 30 30 16426 1 . PHE 31 31 16426 1 . THR 32 32 16426 1 . LYS 33 33 16426 1 . GLU 34 34 16426 1 . GLN 35 35 16426 1 . GLN 36 36 16426 1 . ARG 37 37 16426 1 . LEU 38 38 16426 1 . GLY 39 39 16426 1 . ILE 40 40 16426 1 . PRO 41 41 16426 1 . LYS 42 42 16426 1 . ASP 43 43 16426 1 . PRO 44 44 16426 1 . ARG 45 45 16426 1 . GLN 46 46 16426 1 . TRP 47 47 16426 1 . THR 48 48 16426 1 . GLU 49 49 16426 1 . THR 50 50 16426 1 . HIS 51 51 16426 1 . VAL 52 52 16426 1 . ARG 53 53 16426 1 . ASP 54 54 16426 1 . TRP 55 55 16426 1 . VAL 56 56 16426 1 . MET 57 57 16426 1 . TRP 58 58 16426 1 . ALA 59 59 16426 1 . VAL 60 60 16426 1 . ASN 61 61 16426 1 . GLU 62 62 16426 1 . PHE 63 63 16426 1 . SER 64 64 16426 1 . LEU 65 65 16426 1 . LYS 66 66 16426 1 . GLY 67 67 16426 1 . VAL 68 68 16426 1 . ASP 69 69 16426 1 . PHE 70 70 16426 1 . GLN 71 71 16426 1 . LYS 72 72 16426 1 . PHE 73 73 16426 1 . CYS 74 74 16426 1 . MET 75 75 16426 1 . SER 76 76 16426 1 . GLY 77 77 16426 1 . ALA 78 78 16426 1 . ALA 79 79 16426 1 . LEU 80 80 16426 1 . CYS 81 81 16426 1 . ALA 82 82 16426 1 . LEU 83 83 16426 1 . GLY 84 84 16426 1 . LYS 85 85 16426 1 . GLU 86 86 16426 1 . CYS 87 87 16426 1 . PHE 88 88 16426 1 . LEU 89 89 16426 1 . GLU 90 90 16426 1 . LEU 91 91 16426 1 . ALA 92 92 16426 1 . PRO 93 93 16426 1 . ASP 94 94 16426 1 . PHE 95 95 16426 1 . VAL 96 96 16426 1 . GLY 97 97 16426 1 . ASP 98 98 16426 1 . ILE 99 99 16426 1 . LEU 100 100 16426 1 . TRP 101 101 16426 1 . GLU 102 102 16426 1 . HIS 103 103 16426 1 . LEU 104 104 16426 1 . GLU 105 105 16426 1 . ILE 106 106 16426 1 . LEU 107 107 16426 1 . GLN 108 108 16426 1 . LYS 109 109 16426 1 . GLU 110 110 16426 1 . ASP 111 111 16426 1 . VAL 112 112 16426 1 . LYS 113 113 16426 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 16426 _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_1 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 16426 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 16426 _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_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET28a . . . . . . 16426 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 16426 _Chem_comp.ID SEP _Chem_comp.Provenance . _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code SEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-01-07 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BX6 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:10:32 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BZQFBWGGLXLEPQ-BELXJFMLDC InChIKey InChI 1.02b 16426 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 16426 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16426 SEP InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1/f/h5,7-8H InChI InChI 1.02b 16426 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 16426 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 16426 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 16426 SEP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16426 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 16426 SEP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 16426 SEP CA . CA . . C . . S 0 . . . . no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 16426 SEP CB . CB . . C . . N 0 . . . . no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 16426 SEP OG . OG . . O . . N 0 . . . . no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 16426 SEP C . C . . C . . N 0 . . . . no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 16426 SEP O . O . . O . . N 0 . . . . no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 16426 SEP OXT . OXT . . O . . N 0 . . . . no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 16426 SEP P . P . . P . . N 0 . . . . no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 16426 SEP O1P . O1P . . O . . N 0 . . . . no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 16426 SEP O2P . O2P . . O . . N 0 . . . . no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 16426 SEP O3P . O3P . . O . . N 0 . . . . no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 16426 SEP H . H . . H . . N 0 . . . . no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 16426 SEP H2 . H2 . . H . . N 0 . . . . no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 16426 SEP HA . HA . . H . . N 0 . . . . no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 16426 SEP HB2 . HB2 . . H . . N 0 . . . . no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 16426 SEP HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 16426 SEP HXT . HXT . . H . . N 0 . . . . no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 16426 SEP HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 16426 SEP HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 16426 SEP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 16426 SEP 2 . SING N H no N 2 . 16426 SEP 3 . SING N H2 no N 3 . 16426 SEP 4 . SING CA CB no N 4 . 16426 SEP 5 . SING CA C no N 5 . 16426 SEP 6 . SING CA HA no N 6 . 16426 SEP 7 . SING CB OG no N 7 . 16426 SEP 8 . SING CB HB2 no N 8 . 16426 SEP 9 . SING CB HB3 no N 9 . 16426 SEP 10 . SING OG P no N 10 . 16426 SEP 11 . DOUB C O no N 11 . 16426 SEP 12 . SING C OXT no N 12 . 16426 SEP 13 . SING OXT HXT no N 13 . 16426 SEP 14 . DOUB P O1P no N 14 . 16426 SEP 15 . SING P O2P no N 15 . 16426 SEP 16 . SING P O3P no N 16 . 16426 SEP 17 . SING O2P HOP2 no N 17 . 16426 SEP 18 . SING O3P HOP3 no N 18 . 16426 SEP stop_ save_ save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 16426 _Chem_comp.ID TPO _Chem_comp.Provenance . _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code TPO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-01-07 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID THR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1FMO _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:30:04 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 16426 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16426 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 16426 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 16426 TPO InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1/f/h6,8-9H InChI InChI 1.02b 16426 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 16426 TPO USRGIUJOYOXOQJ-RUFMBQDXDB InChIKey InChI 1.02b 16426 TPO stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16426 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 16426 TPO stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 16426 TPO CA . CA . . C . . S 0 . . . . no no . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 16426 TPO CB . CB . . C . . R 0 . . . . no no . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 16426 TPO CG2 . CG2 . . C . . N 0 . . . . no no . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 16426 TPO OG1 . OG1 . . O . . N 0 . . . . no no . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 16426 TPO P . P . . P . . N 0 . . . . no no . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 16426 TPO O1P . O1P . . O . . N 0 . . . . no no . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 16426 TPO O2P . O2P . . O . . N 0 . . . . no no . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 16426 TPO O3P . O3P . . O . . N 0 . . . . no no . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 16426 TPO C . C . . C . . N 0 . . . . no no . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 16426 TPO O . O . . O . . N 0 . . . . no no . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 16426 TPO OXT . OXT . . O . . N 0 . . . . no yes . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 16426 TPO H . H . . H . . N 0 . . . . no no . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 16426 TPO H2 . H2 . . H . . N 0 . . . . no yes . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 16426 TPO HA . HA . . H . . N 0 . . . . no no . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 16426 TPO HB . HB . . H . . N 0 . . . . no no . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 16426 TPO HG21 . HG21 . . H . . N 0 . . . . no no . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 16426 TPO HG22 . HG22 . . H . . N 0 . . . . no no . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 16426 TPO HG23 . HG23 . . H . . N 0 . . . . no no . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 16426 TPO HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 16426 TPO HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 16426 TPO HXT . HXT . . H . . N 0 . . . . no yes . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 16426 TPO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 16426 TPO 2 . SING N H no N 2 . 16426 TPO 3 . SING N H2 no N 3 . 16426 TPO 4 . SING CA CB no N 4 . 16426 TPO 5 . SING CA C no N 5 . 16426 TPO 6 . SING CA HA no N 6 . 16426 TPO 7 . SING CB CG2 no N 7 . 16426 TPO 8 . SING CB OG1 no N 8 . 16426 TPO 9 . SING CB HB no N 9 . 16426 TPO 10 . SING CG2 HG21 no N 10 . 16426 TPO 11 . SING CG2 HG22 no N 11 . 16426 TPO 12 . SING CG2 HG23 no N 12 . 16426 TPO 13 . SING OG1 P no N 13 . 16426 TPO 14 . DOUB P O1P no N 14 . 16426 TPO 15 . SING P O2P no N 15 . 16426 TPO 16 . SING P O3P no N 16 . 16426 TPO 17 . SING O2P HOP2 no N 17 . 16426 TPO 18 . SING O3P HOP3 no N 18 . 16426 TPO 19 . DOUB C O no N 19 . 16426 TPO 20 . SING C OXT no N 20 . 16426 TPO 21 . SING OXT HXT no N 21 . 16426 TPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16426 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 2P-ETS1PNT '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 16426 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16426 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16426 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 16426 _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' 20 . mM 16426 1 pH 6.5 . pH 16426 1 pressure 1 . atm 16426 1 temperature 303 . K 16426 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16426 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16426 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16426 1 stop_ save_ save_SCULPTOR _Software.Sf_category software _Software.Sf_framecode SCULPTOR _Software.Entry_ID 16426 _Software.ID 2 _Software.Name SCULPTOR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(SCULPTOR)-Martin Blackledge' . . 16426 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16426 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16426 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16426 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16426 3 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 16426 _Software.ID 4 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16426 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16426 4 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 16426 _Software.ID 5 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 16426 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16426 5 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 16426 _Software.ID 6 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 16426 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16426 6 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 16426 _Software.ID 7 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16426 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16426 7 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 16426 _Software.ID 8 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 16426 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16426 8 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 16426 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 16426 _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 Varian INOVA . 600 . . . 16426 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 16426 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16426 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16426 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16426 1 4 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16426 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16426 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16426 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16426 1 8 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16426 1 9 IPAP no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16426 1 10 CLEANEX no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16426 1 11 T1_T2_HNNOE no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16426 1 12 HNCOCA_HACA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16426 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 16426 _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 . . . 1 $entry_citation . . 1 $entry_citation 16426 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 16426 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 16426 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_2P_ETS1PNT_CSHIFT _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 2P_ETS1PNT_CSHIFT _Assigned_chem_shift_list.Entry_ID 16426 _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 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.4 _Assigned_chem_shift_list.Chem_shift_15N_err 0.4 _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' . . . 16426 1 2 '2D 1H-13C HSQC' . . . 16426 1 3 '3D HNCACB' . . . 16426 1 4 '3D HCCH-TOCSY' . . . 16426 1 6 '3D 1H-15N TOCSY' . . . 16426 1 8 '3D CBCA(CO)NH' . . . 16426 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 3 3 HIS HA H 1 4.685 0.03 . 1 . . . . 28 H HA . 16426 1 2 . 1 1 3 3 HIS HB2 H 1 3.228 0.03 . 2 . . . . 28 H HB2 . 16426 1 3 . 1 1 3 3 HIS HB3 H 1 3.151 0.03 . 2 . . . . 28 H HB3 . 16426 1 4 . 1 1 3 3 HIS HE1 H 1 8.305 0.03 . 1 . . . . 28 H HE1 . 16426 1 5 . 1 1 3 3 HIS C C 13 174.655 0.4 . . . . . . 28 H CO . 16426 1 6 . 1 1 3 3 HIS CA C 13 56.05 0.4 . 1 . . . . 28 H CA . 16426 1 7 . 1 1 3 3 HIS CB C 13 29.665 0.4 . 1 . . . . 28 H CB . 16426 1 8 . 1 1 3 3 HIS CE1 C 13 137.304 0.4 . 1 . . . . 28 H CE1 . 16426 1 9 . 1 1 4 4 MET H H 1 8.36 0.03 . 1 . . . . 29 M HN . 16426 1 10 . 1 1 4 4 MET HA H 1 4.435 0.03 . 1 . . . . 29 M HA . 16426 1 11 . 1 1 4 4 MET HB2 H 1 2.065 0.03 . 2 . . . . 29 M HB2 . 16426 1 12 . 1 1 4 4 MET HB3 H 1 1.947 0.03 . 2 . . . . 29 M HB3 . 16426 1 13 . 1 1 4 4 MET HE1 H 1 2.071 0.03 . . . . . . 29 M HE* . 16426 1 14 . 1 1 4 4 MET HE2 H 1 2.071 0.03 . . . . . . 29 M HE* . 16426 1 15 . 1 1 4 4 MET HE3 H 1 2.071 0.03 . . . . . . 29 M HE* . 16426 1 16 . 1 1 4 4 MET HG2 H 1 2.528 0.03 . 2 . . . . 29 M HG2 . 16426 1 17 . 1 1 4 4 MET HG3 H 1 2.462 0.03 . 2 . . . . 29 M HG3 . 16426 1 18 . 1 1 4 4 MET C C 13 175.966 0.4 . . . . . . 29 M CO . 16426 1 19 . 1 1 4 4 MET CA C 13 55.603 0.4 . 1 . . . . 29 M CA . 16426 1 20 . 1 1 4 4 MET CB C 13 32.991 0.4 . 1 . . . . 29 M CB . 16426 1 21 . 1 1 4 4 MET CE C 13 16.901 0.4 . 1 . . . . 29 M CE . 16426 1 22 . 1 1 4 4 MET CG C 13 31.962 0.4 . 1 . . . . 29 M CG . 16426 1 23 . 1 1 4 4 MET N N 15 121.781 0.4 . 1 . . . . 29 M N . 16426 1 24 . 1 1 5 5 GLU H H 1 8.551 0.03 . 1 . . . . 30 E HN . 16426 1 25 . 1 1 5 5 GLU HA H 1 4.292 0.03 . 1 . . . . 30 E HA . 16426 1 26 . 1 1 5 5 GLU HB2 H 1 2.073 0.03 . 2 . . . . 30 E HB2 . 16426 1 27 . 1 1 5 5 GLU HB3 H 1 1.951 0.03 . 2 . . . . 30 E HB3 . 16426 1 28 . 1 1 5 5 GLU HG2 H 1 2.273 0.03 . . . . . . 30 E HG* . 16426 1 29 . 1 1 5 5 GLU HG3 H 1 2.273 0.03 . . . . . . 30 E HG* . 16426 1 30 . 1 1 5 5 GLU C C 13 176.261 0.4 . . . . . . 30 E CO . 16426 1 31 . 1 1 5 5 GLU CA C 13 56.785 0.4 . 1 . . . . 30 E CA . 16426 1 32 . 1 1 5 5 GLU CB C 13 30.079 0.4 . 1 . . . . 30 E CB . 16426 1 33 . 1 1 5 5 GLU CG C 13 36.191 0.4 . 1 . . . . 30 E CG . 16426 1 34 . 1 1 5 5 GLU N N 15 122.316 0.4 . 1 . . . . 30 E N . 16426 1 35 . 1 1 6 6 CYS H H 1 8.334 0.03 . 1 . . . . 31 C HN . 16426 1 36 . 1 1 6 6 CYS HA H 1 4.478 0.03 . 1 . . . . 31 C HA . 16426 1 37 . 1 1 6 6 CYS HB2 H 1 2.924 0.03 . . . . . . 31 C HB* . 16426 1 38 . 1 1 6 6 CYS HB3 H 1 2.924 0.03 . . . . . . 31 C HB* . 16426 1 39 . 1 1 6 6 CYS C C 13 174.053 0.4 . . . . . . 31 C CO . 16426 1 40 . 1 1 6 6 CYS CA C 13 58.287 0.4 . 1 . . . . 31 C CA . 16426 1 41 . 1 1 6 6 CYS CB C 13 28.2 0.4 . 1 . . . . 31 C CB . 16426 1 42 . 1 1 6 6 CYS N N 15 119.969 0.4 . 1 . . . . 31 C N . 16426 1 43 . 1 1 7 7 ALA H H 1 8.368 0.03 . 1 . . . . 32 A HN . 16426 1 44 . 1 1 7 7 ALA HA H 1 4.341 0.03 . 1 . . . . 32 A HA . 16426 1 45 . 1 1 7 7 ALA HB1 H 1 1.375 0.03 . . . . . . 32 A HB* . 16426 1 46 . 1 1 7 7 ALA HB2 H 1 1.375 0.03 . . . . . . 32 A HB* . 16426 1 47 . 1 1 7 7 ALA HB3 H 1 1.375 0.03 . . . . . . 32 A HB* . 16426 1 48 . 1 1 7 7 ALA C C 13 177.127 0.4 . . . . . . 32 A CO . 16426 1 49 . 1 1 7 7 ALA CA C 13 52.588 0.4 . 1 . . . . 32 A CA . 16426 1 50 . 1 1 7 7 ALA CB C 13 19.505 0.4 . 1 . . . . 32 A CB . 16426 1 51 . 1 1 7 7 ALA N N 15 126.345 0.4 . 1 . . . . 32 A N . 16426 1 52 . 1 1 8 8 ASP H H 1 8.23 0.03 . 1 . . . . 33 D HN . 16426 1 53 . 1 1 8 8 ASP HA H 1 4.57 0.03 . 1 . . . . 33 D HA . 16426 1 54 . 1 1 8 8 ASP HB2 H 1 2.668 0.03 . 2 . . . . 33 D HB2 . 16426 1 55 . 1 1 8 8 ASP HB3 H 1 2.546 0.03 . 2 . . . . 33 D HB3 . 16426 1 56 . 1 1 8 8 ASP C C 13 175.694 0.4 . . . . . . 33 D CO . 16426 1 57 . 1 1 8 8 ASP CA C 13 54.392 0.4 . 1 . . . . 33 D CA . 16426 1 58 . 1 1 8 8 ASP CB C 13 41.133 0.4 . 1 . . . . 33 D CB . 16426 1 59 . 1 1 8 8 ASP N N 15 119.495 0.4 . 1 . . . . 33 D N . 16426 1 60 . 1 1 9 9 VAL H H 1 7.887 0.03 . 1 . . . . 34 V HN . 16426 1 61 . 1 1 9 9 VAL HA H 1 4.406 0.03 . 1 . . . . 34 V HA . 16426 1 62 . 1 1 9 9 VAL HB H 1 2.073 0.03 . 1 . . . . 34 V HB . 16426 1 63 . 1 1 9 9 VAL HG11 H 1 0.942 0.03 . . . . . . 34 V HG1* . 16426 1 64 . 1 1 9 9 VAL HG12 H 1 0.942 0.03 . . . . . . 34 V HG1* . 16426 1 65 . 1 1 9 9 VAL HG13 H 1 0.942 0.03 . . . . . . 34 V HG1* . 16426 1 66 . 1 1 9 9 VAL HG21 H 1 0.902 0.03 . . . . . . 34 V HG2* . 16426 1 67 . 1 1 9 9 VAL HG22 H 1 0.902 0.03 . . . . . . 34 V HG2* . 16426 1 68 . 1 1 9 9 VAL HG23 H 1 0.902 0.03 . . . . . . 34 V HG2* . 16426 1 69 . 1 1 9 9 VAL CA C 13 59.972 0.4 . 1 . . . . 34 V CA . 16426 1 70 . 1 1 9 9 VAL CB C 13 32.82 0.4 . 1 . . . . 34 V CB . 16426 1 71 . 1 1 9 9 VAL CG1 C 13 21.174 0.4 . 2 . . . . 34 V CG1 . 16426 1 72 . 1 1 9 9 VAL CG2 C 13 20.179 0.4 . 2 . . . . 34 V CG2 . 16426 1 73 . 1 1 9 9 VAL N N 15 121.031 0.4 . 1 . . . . 34 V N . 16426 1 74 . 1 1 10 10 PRO HA H 1 4.388 0.03 . 1 . . . . 35 P HA . 16426 1 75 . 1 1 10 10 PRO HB2 H 1 2.257 0.03 . 2 . . . . 35 P HB2 . 16426 1 76 . 1 1 10 10 PRO HB3 H 1 1.849 0.03 . 2 . . . . 35 P HB3 . 16426 1 77 . 1 1 10 10 PRO HD2 H 1 3.812 0.03 . 2 . . . . 35 P HD2 . 16426 1 78 . 1 1 10 10 PRO HD3 H 1 3.66 0.03 . 2 . . . . 35 P HD3 . 16426 1 79 . 1 1 10 10 PRO HG2 H 1 1.993 0.03 . . . . . . 35 P HG* . 16426 1 80 . 1 1 10 10 PRO HG3 H 1 1.993 0.03 . . . . . . 35 P HG* . 16426 1 81 . 1 1 10 10 PRO C C 13 176.452 0.4 . . . . . . 35 P CO . 16426 1 82 . 1 1 10 10 PRO CA C 13 63.02 0.4 . 1 . . . . 35 P CA . 16426 1 83 . 1 1 10 10 PRO CB C 13 32.144 0.4 . 1 . . . . 35 P CB . 16426 1 84 . 1 1 10 10 PRO CD C 13 50.909 0.4 . 1 . . . . 35 P CD . 16426 1 85 . 1 1 10 10 PRO CG C 13 27.351 0.4 . 1 . . . . 35 P CG . 16426 1 86 . 1 1 11 11 LEU H H 1 8.251 0.03 . 1 . . . . 36 L HN . 16426 1 87 . 1 1 11 11 LEU HA H 1 4.335 0.03 . 1 . . . . 36 L HA . 16426 1 88 . 1 1 11 11 LEU HB2 H 1 1.599 0.03 . . . . . . 36 L HB* . 16426 1 89 . 1 1 11 11 LEU HB3 H 1 1.599 0.03 . . . . . . 36 L HB* . 16426 1 90 . 1 1 11 11 LEU HD11 H 1 0.91 0.03 . . . . . . 36 L HD1* . 16426 1 91 . 1 1 11 11 LEU HD12 H 1 0.91 0.03 . . . . . . 36 L HD1* . 16426 1 92 . 1 1 11 11 LEU HD13 H 1 0.91 0.03 . . . . . . 36 L HD1* . 16426 1 93 . 1 1 11 11 LEU HD21 H 1 0.873 0.03 . . . . . . 36 L HD2* . 16426 1 94 . 1 1 11 11 LEU HD22 H 1 0.873 0.03 . . . . . . 36 L HD2* . 16426 1 95 . 1 1 11 11 LEU HD23 H 1 0.873 0.03 . . . . . . 36 L HD2* . 16426 1 96 . 1 1 11 11 LEU HG H 1 0.914 0.03 . 1 . . . . 36 L HG . 16426 1 97 . 1 1 11 11 LEU C C 13 176.995 0.4 . . . . . . 36 L CO . 16426 1 98 . 1 1 11 11 LEU CA C 13 54.953 0.4 . 1 . . . . 36 L CA . 16426 1 99 . 1 1 11 11 LEU CB C 13 42.394 0.4 . 1 . . . . 36 L CB . 16426 1 100 . 1 1 11 11 LEU CD1 C 13 24.96 0.4 . 2 . . . . 36 L CD1 . 16426 1 101 . 1 1 11 11 LEU CD2 C 13 23.852 0.4 . 2 . . . . 36 L CD2 . 16426 1 102 . 1 1 11 11 LEU CG C 13 26.996 0.4 . 1 . . . . 36 L CG . 16426 1 103 . 1 1 11 11 LEU N N 15 122.734 0.4 . 1 . . . . 36 L N . 16426 1 104 . 1 1 12 12 LEU H H 1 8.126 0.03 . 1 . . . . 37 L HN . 16426 1 105 . 1 1 12 12 LEU HA H 1 4.429 0.03 . 1 . . . . 37 L HA . 16426 1 106 . 1 1 12 12 LEU HB2 H 1 1.587 0.03 . . . . . . 37 L HB* . 16426 1 107 . 1 1 12 12 LEU HB3 H 1 1.587 0.03 . . . . . . 37 L HB* . 16426 1 108 . 1 1 12 12 LEU HD11 H 1 0.915 0.03 . . . . . . 37 L HD1* . 16426 1 109 . 1 1 12 12 LEU HD12 H 1 0.915 0.03 . . . . . . 37 L HD1* . 16426 1 110 . 1 1 12 12 LEU HD13 H 1 0.915 0.03 . . . . . . 37 L HD1* . 16426 1 111 . 1 1 12 12 LEU HD21 H 1 0.862 0.03 . . . . . . 37 L HD2* . 16426 1 112 . 1 1 12 12 LEU HD22 H 1 0.862 0.03 . . . . . . 37 L HD2* . 16426 1 113 . 1 1 12 12 LEU HD23 H 1 0.862 0.03 . . . . . . 37 L HD2* . 16426 1 114 . 1 1 12 12 LEU HG H 1 0.916 0.03 . 1 . . . . 37 L HG . 16426 1 115 . 1 1 12 12 LEU C C 13 176.916 0.4 . . . . . . 37 L CO . 16426 1 116 . 1 1 12 12 LEU CA C 13 54.74 0.4 . 1 . . . . 37 L CA . 16426 1 117 . 1 1 12 12 LEU CB C 13 42.755 0.4 . 1 . . . . 37 L CB . 16426 1 118 . 1 1 12 12 LEU CD1 C 13 24.998 0.4 . 2 . . . . 37 L CD1 . 16426 1 119 . 1 1 12 12 LEU CD2 C 13 23.705 0.4 . 2 . . . . 37 L CD2 . 16426 1 120 . 1 1 12 12 LEU CG C 13 27.009 0.4 . 1 . . . . 37 L CG . 16426 1 121 . 1 1 12 12 LEU N N 15 123.659 0.4 . 1 . . . . 37 L N . 16426 1 122 . 1 1 13 13 TPO H H 1 8.649 0.03 . 1 . . . . 38 T HN . 16426 1 123 . 1 1 13 13 TPO HA H 1 4.593 0.03 . 1 . . . . 38 T HA . 16426 1 124 . 1 1 13 13 TPO HB H 1 4.463 0.03 . 1 . . . . 38 T HB . 16426 1 125 . 1 1 13 13 TPO HG21 H 1 1.329 0.03 . . . . . . 38 T HG2* . 16426 1 126 . 1 1 13 13 TPO HG22 H 1 1.329 0.03 . . . . . . 38 T HG2* . 16426 1 127 . 1 1 13 13 TPO HG23 H 1 1.329 0.03 . . . . . . 38 T HG2* . 16426 1 128 . 1 1 13 13 TPO CA C 13 59.912 0.4 . 1 . . . . 38 T CA . 16426 1 129 . 1 1 13 13 TPO CB C 13 73.21 0.4 . 1 . . . . 38 T CB . 16426 1 130 . 1 1 13 13 TPO CG2 C 13 20.504 0.4 . 1 . . . . 38 T CG2 . 16426 1 131 . 1 1 13 13 TPO N N 15 119.848 0.4 . 1 . . . . 38 T N . 16426 1 132 . 1 1 14 14 PRO HA H 1 4.442 0.03 . 1 . . . . 39 P HA . 16426 1 133 . 1 1 14 14 PRO HB2 H 1 2.295 0.03 . 2 . . . . 39 P HB2 . 16426 1 134 . 1 1 14 14 PRO HB3 H 1 1.945 0.03 . 2 . . . . 39 P HB3 . 16426 1 135 . 1 1 14 14 PRO HD2 H 1 3.917 0.03 . 2 . . . . 39 P HD2 . 16426 1 136 . 1 1 14 14 PRO HD3 H 1 3.746 0.03 . 2 . . . . 39 P HD3 . 16426 1 137 . 1 1 14 14 PRO HG2 H 1 2.062 0.03 . 2 . . . . 39 P HG2 . 16426 1 138 . 1 1 14 14 PRO HG3 H 1 1.969 0.03 . 2 . . . . 39 P HG3 . 16426 1 139 . 1 1 14 14 PRO C C 13 176.892 0.4 . . . . . . 39 P CO . 16426 1 140 . 1 1 14 14 PRO CA C 13 63.392 0.4 . 1 . . . . 39 P CA . 16426 1 141 . 1 1 14 14 PRO CB C 13 32.341 0.4 . 1 . . . . 39 P CB . 16426 1 142 . 1 1 14 14 PRO CD C 13 51.283 0.4 . 1 . . . . 39 P CD . 16426 1 143 . 1 1 14 14 PRO CG C 13 27.579 0.4 . 1 . . . . 39 P CG . 16426 1 144 . 1 1 15 15 SER H H 1 8.589 0.03 . 1 . . . . 40 S HN . 16426 1 145 . 1 1 15 15 SER HA H 1 4.494 0.03 . 1 . . . . 40 S HA . 16426 1 146 . 1 1 15 15 SER HB2 H 1 4.105 0.03 . 2 . . . . 40 S HB2 . 16426 1 147 . 1 1 15 15 SER HB3 H 1 3.903 0.03 . 2 . . . . 40 S HB3 . 16426 1 148 . 1 1 15 15 SER C C 13 175.273 0.4 . . . . . . 40 S CO . 16426 1 149 . 1 1 15 15 SER CA C 13 58.229 0.4 . 1 . . . . 40 S CA . 16426 1 150 . 1 1 15 15 SER CB C 13 64.213 0.4 . 1 . . . . 40 S CB . 16426 1 151 . 1 1 15 15 SER N N 15 117.174 0.4 . 1 . . . . 40 S N . 16426 1 152 . 1 1 16 16 SEP H H 1 9.191 0.03 . 1 . . . . 41 S HN . 16426 1 153 . 1 1 16 16 SEP HA H 1 4.406 0.03 . 1 . . . . 41 S HA . 16426 1 154 . 1 1 16 16 SEP HB2 H 1 4.128 0.03 . . . . . . 41 S HB* . 16426 1 155 . 1 1 16 16 SEP HB3 H 1 4.128 0.03 . . . . . . 41 S HB* . 16426 1 156 . 1 1 16 16 SEP C C 13 175.617 0.4 . . . . . . 41 S CO . 16426 1 157 . 1 1 16 16 SEP CA C 13 59.035 0.4 . 1 . . . . 41 S CA . 16426 1 158 . 1 1 16 16 SEP CB C 13 65.454 0.4 . 1 . . . . 41 S CB . 16426 1 159 . 1 1 16 16 SEP N N 15 119.524 0.4 . 1 . . . . 41 S N . 16426 1 160 . 1 1 17 17 LYS H H 1 8.128 0.03 . 1 . . . . 42 K HN . 16426 1 161 . 1 1 17 17 LYS HA H 1 4.244 0.03 . 1 . . . . 42 K HA . 16426 1 162 . 1 1 17 17 LYS HB2 H 1 1.832 0.03 . . . . . . 42 K HB* . 16426 1 163 . 1 1 17 17 LYS HB3 H 1 1.832 0.03 . . . . . . 42 K HB* . 16426 1 164 . 1 1 17 17 LYS HD2 H 1 1.682 0.03 . . . . . . 42 K HD* . 16426 1 165 . 1 1 17 17 LYS HD3 H 1 1.682 0.03 . . . . . . 42 K HD* . 16426 1 166 . 1 1 17 17 LYS HE2 H 1 2.983 0.03 . . . . . . 42 K HE* . 16426 1 167 . 1 1 17 17 LYS HE3 H 1 2.983 0.03 . . . . . . 42 K HE* . 16426 1 168 . 1 1 17 17 LYS HG2 H 1 1.475 0.03 . . . . . . 42 K HG* . 16426 1 169 . 1 1 17 17 LYS HG3 H 1 1.475 0.03 . . . . . . 42 K HG* . 16426 1 170 . 1 1 17 17 LYS C C 13 177.615 0.4 . . . . . . 42 K CO . 16426 1 171 . 1 1 17 17 LYS CA C 13 57.607 0.4 . 1 . . . . 42 K CA . 16426 1 172 . 1 1 17 17 LYS CB C 13 32.737 0.4 . 1 . . . . 42 K CB . 16426 1 173 . 1 1 17 17 LYS CD C 13 29.036 0.4 . 1 . . . . 42 K CD . 16426 1 174 . 1 1 17 17 LYS CE C 13 42.193 0.4 . 1 . . . . 42 K CE . 16426 1 175 . 1 1 17 17 LYS CG C 13 25.043 0.4 . 1 . . . . 42 K CG . 16426 1 176 . 1 1 17 17 LYS N N 15 122.35 0.4 . 1 . . . . 42 K N . 16426 1 177 . 1 1 18 18 GLU H H 1 8.013 0.03 . 1 . . . . 43 E HN . 16426 1 178 . 1 1 18 18 GLU HA H 1 4.223 0.03 . 1 . . . . 43 E HA . 16426 1 179 . 1 1 18 18 GLU HB2 H 1 2.07 0.03 . . . . . . 43 E HB* . 16426 1 180 . 1 1 18 18 GLU HB3 H 1 2.07 0.03 . . . . . . 43 E HB* . 16426 1 181 . 1 1 18 18 GLU HG2 H 1 2.286 0.03 . . . . . . 43 E HG* . 16426 1 182 . 1 1 18 18 GLU HG3 H 1 2.286 0.03 . . . . . . 43 E HG* . 16426 1 183 . 1 1 18 18 GLU C C 13 177.567 0.4 . . . . . . 43 E CO . 16426 1 184 . 1 1 18 18 GLU CA C 13 57.612 0.4 . 1 . . . . 43 E CA . 16426 1 185 . 1 1 18 18 GLU CB C 13 29.889 0.4 . 1 . . . . 43 E CB . 16426 1 186 . 1 1 18 18 GLU CG C 13 36.332 0.4 . 1 . . . . 43 E CG . 16426 1 187 . 1 1 18 18 GLU N N 15 120.914 0.4 . 1 . . . . 43 E N . 16426 1 188 . 1 1 19 19 MET H H 1 8.253 0.03 . 1 . . . . 44 M HN . 16426 1 189 . 1 1 19 19 MET HA H 1 4.372 0.03 . 1 . . . . 44 M HA . 16426 1 190 . 1 1 19 19 MET HB2 H 1 2.66 0.03 . 2 . . . . 44 M HB2 . 16426 1 191 . 1 1 19 19 MET HB3 H 1 2.584 0.03 . 2 . . . . 44 M HB3 . 16426 1 192 . 1 1 19 19 MET HE1 H 1 2.085 0.03 . . . . . . 44 M HE* . 16426 1 193 . 1 1 19 19 MET HE2 H 1 2.085 0.03 . . . . . . 44 M HE* . 16426 1 194 . 1 1 19 19 MET HE3 H 1 2.085 0.03 . . . . . . 44 M HE* . 16426 1 195 . 1 1 19 19 MET HG2 H 1 2.267 0.03 . 2 . . . . 44 M HG2 . 16426 1 196 . 1 1 19 19 MET HG3 H 1 2.074 0.03 . 2 . . . . 44 M HG3 . 16426 1 197 . 1 1 19 19 MET C C 13 177.528 0.4 . . . . . . 44 M CO . 16426 1 198 . 1 1 19 19 MET CA C 13 56.811 0.4 . 1 . . . . 44 M CA . 16426 1 199 . 1 1 19 19 MET CB C 13 32.464 0.4 . 1 . . . . 44 M CB . 16426 1 200 . 1 1 19 19 MET CE C 13 17.129 0.4 . 1 . . . . 44 M CE . 16426 1 201 . 1 1 19 19 MET N N 15 120.006 0.4 . 1 . . . . 44 M N . 16426 1 202 . 1 1 20 20 MET H H 1 8.233 0.03 . 1 . . . . 45 M HN . 16426 1 203 . 1 1 20 20 MET HA H 1 4.385 0.03 . 1 . . . . 45 M HA . 16426 1 204 . 1 1 20 20 MET HB2 H 1 2.647 0.03 . 2 . . . . 45 M HB2 . 16426 1 205 . 1 1 20 20 MET HB3 H 1 2.561 0.03 . 2 . . . . 45 M HB3 . 16426 1 206 . 1 1 20 20 MET HE1 H 1 2.067 0.03 . . . . . . 45 M HE* . 16426 1 207 . 1 1 20 20 MET HE2 H 1 2.067 0.03 . . . . . . 45 M HE* . 16426 1 208 . 1 1 20 20 MET HE3 H 1 2.067 0.03 . . . . . . 45 M HE* . 16426 1 209 . 1 1 20 20 MET HG2 H 1 2.109 0.03 . . . . . . 45 M HG* . 16426 1 210 . 1 1 20 20 MET HG3 H 1 2.109 0.03 . . . . . . 45 M HG* . 16426 1 211 . 1 1 20 20 MET C C 13 177.091 0.4 . . . . . . 45 M CO . 16426 1 212 . 1 1 20 20 MET CA C 13 56.835 0.4 . 1 . . . . 45 M CA . 16426 1 213 . 1 1 20 20 MET CB C 13 32.493 0.4 . 1 . . . . 45 M CB . 16426 1 214 . 1 1 20 20 MET CE C 13 17.122 0.4 . 1 . . . . 45 M CE . 16426 1 215 . 1 1 20 20 MET CG C 13 32.448 0.4 . 1 . . . . 45 M CG . 16426 1 216 . 1 1 20 20 MET N N 15 120.448 0.4 . 1 . . . . 45 M N . 16426 1 217 . 1 1 21 21 SER H H 1 8.237 0.03 . 1 . . . . 46 S HN . 16426 1 218 . 1 1 21 21 SER HA H 1 4.332 0.03 . 1 . . . . 46 S HA . 16426 1 219 . 1 1 21 21 SER HB2 H 1 3.983 0.03 . . . . . . 46 S HB* . 16426 1 220 . 1 1 21 21 SER HB3 H 1 3.983 0.03 . . . . . . 46 S HB* . 16426 1 221 . 1 1 21 21 SER C C 13 175.863 0.4 . . . . . . 46 S CO . 16426 1 222 . 1 1 21 21 SER CA C 13 59.881 0.4 . 1 . . . . 46 S CA . 16426 1 223 . 1 1 21 21 SER CB C 13 63.386 0.4 . 1 . . . . 46 S CB . 16426 1 224 . 1 1 21 21 SER N N 15 116.295 0.4 . 1 . . . . 46 S N . 16426 1 225 . 1 1 22 22 GLN H H 1 8.343 0.03 . 1 . . . . 47 Q HN . 16426 1 226 . 1 1 22 22 GLN HA H 1 4.176 0.03 . 1 . . . . 47 Q HA . 16426 1 227 . 1 1 22 22 GLN HB2 H 1 2.122 0.03 . . . . . . 47 Q HB* . 16426 1 228 . 1 1 22 22 GLN HB3 H 1 2.122 0.03 . . . . . . 47 Q HB* . 16426 1 229 . 1 1 22 22 GLN HE21 H 1 7.55 0.03 . 2 . . . . 47 Q HE21 . 16426 1 230 . 1 1 22 22 GLN HE22 H 1 6.854 0.03 . 2 . . . . 47 Q HE22 . 16426 1 231 . 1 1 22 22 GLN HG2 H 1 2.465 0.03 . . . . . . 47 Q HG* . 16426 1 232 . 1 1 22 22 GLN HG3 H 1 2.465 0.03 . . . . . . 47 Q HG* . 16426 1 233 . 1 1 22 22 GLN C C 13 177.387 0.4 . . . . . . 47 Q CO . 16426 1 234 . 1 1 22 22 GLN CA C 13 57.62 0.4 . 1 . . . . 47 Q CA . 16426 1 235 . 1 1 22 22 GLN CB C 13 28.733 0.4 . 1 . . . . 47 Q CB . 16426 1 236 . 1 1 22 22 GLN CG C 13 33.857 0.4 . 1 . . . . 47 Q CG . 16426 1 237 . 1 1 22 22 GLN N N 15 121.467 0.4 . 1 . . . . 47 Q N . 16426 1 238 . 1 1 22 22 GLN NE2 N 15 112.103 0.4 . 1 . . . . 47 Q NE2 . 16426 1 239 . 1 1 23 23 ALA H H 1 8.107 0.03 . 1 . . . . 48 A HN . 16426 1 240 . 1 1 23 23 ALA HA H 1 4.226 0.03 . 1 . . . . 48 A HA . 16426 1 241 . 1 1 23 23 ALA HB1 H 1 1.455 0.03 . . . . . . 48 A HB* . 16426 1 242 . 1 1 23 23 ALA HB2 H 1 1.455 0.03 . . . . . . 48 A HB* . 16426 1 243 . 1 1 23 23 ALA HB3 H 1 1.455 0.03 . . . . . . 48 A HB* . 16426 1 244 . 1 1 23 23 ALA C C 13 179.262 0.4 . . . . . . 48 A CO . 16426 1 245 . 1 1 23 23 ALA CA C 13 54.01 0.4 . 1 . . . . 48 A CA . 16426 1 246 . 1 1 23 23 ALA CB C 13 18.606 0.4 . 1 . . . . 48 A CB . 16426 1 247 . 1 1 23 23 ALA N N 15 123.308 0.4 . 1 . . . . 48 A N . 16426 1 248 . 1 1 24 24 LEU H H 1 8.005 0.03 . 1 . . . . 49 L HN . 16426 1 249 . 1 1 24 24 LEU HA H 1 4.15 0.03 . 1 . . . . 49 L HA . 16426 1 250 . 1 1 24 24 LEU HB2 H 1 1.704 0.03 . 2 . . . . 49 L HB2 . 16426 1 251 . 1 1 24 24 LEU HB3 H 1 1.574 0.03 . 2 . . . . 49 L HB3 . 16426 1 252 . 1 1 24 24 LEU HD11 H 1 0.91 0.03 . . . . . . 49 L HD1* . 16426 1 253 . 1 1 24 24 LEU HD12 H 1 0.91 0.03 . . . . . . 49 L HD1* . 16426 1 254 . 1 1 24 24 LEU HD13 H 1 0.91 0.03 . . . . . . 49 L HD1* . 16426 1 255 . 1 1 24 24 LEU HD21 H 1 0.877 0.03 . . . . . . 49 L HD2* . 16426 1 256 . 1 1 24 24 LEU HD22 H 1 0.877 0.03 . . . . . . 49 L HD2* . 16426 1 257 . 1 1 24 24 LEU HD23 H 1 0.877 0.03 . . . . . . 49 L HD2* . 16426 1 258 . 1 1 24 24 LEU HG H 1 0.924 0.03 . 1 . . . . 49 L HG . 16426 1 259 . 1 1 24 24 LEU C C 13 178.175 0.4 . . . . . . 49 L CO . 16426 1 260 . 1 1 24 24 LEU CA C 13 56.727 0.4 . 1 . . . . 49 L CA . 16426 1 261 . 1 1 24 24 LEU CB C 13 42.045 0.4 . 1 . . . . 49 L CB . 16426 1 262 . 1 1 24 24 LEU CD1 C 13 24.968 0.4 . 2 . . . . 49 L CD1 . 16426 1 263 . 1 1 24 24 LEU CD2 C 13 23.914 0.4 . 2 . . . . 49 L CD2 . 16426 1 264 . 1 1 24 24 LEU CG C 13 27.04 0.4 . 1 . . . . 49 L CG . 16426 1 265 . 1 1 24 24 LEU N N 15 120.041 0.4 . 1 . . . . 49 L N . 16426 1 266 . 1 1 25 25 LYS H H 1 8.012 0.03 . 1 . . . . 50 K HN . 16426 1 267 . 1 1 25 25 LYS HA H 1 4.109 0.03 . 1 . . . . 50 K HA . 16426 1 268 . 1 1 25 25 LYS HB2 H 1 1.896 0.03 . . . . . . 50 K HB* . 16426 1 269 . 1 1 25 25 LYS HB3 H 1 1.896 0.03 . . . . . . 50 K HB* . 16426 1 270 . 1 1 25 25 LYS HD2 H 1 1.709 0.03 . . . . . . 50 K HD* . 16426 1 271 . 1 1 25 25 LYS HD3 H 1 1.709 0.03 . . . . . . 50 K HD* . 16426 1 272 . 1 1 25 25 LYS HE2 H 1 3.003 0.03 . . . . . . 50 K HE* . 16426 1 273 . 1 1 25 25 LYS HE3 H 1 3.003 0.03 . . . . . . 50 K HE* . 16426 1 274 . 1 1 25 25 LYS HG2 H 1 1.58 0.03 . 2 . . . . 50 K HG2 . 16426 1 275 . 1 1 25 25 LYS HG3 H 1 1.462 0.03 . 2 . . . . 50 K HG3 . 16426 1 276 . 1 1 25 25 LYS C C 13 178.231 0.4 . . . . . . 50 K CO . 16426 1 277 . 1 1 25 25 LYS CA C 13 58.542 0.4 . 1 . . . . 50 K CA . 16426 1 278 . 1 1 25 25 LYS CB C 13 32.546 0.4 . 1 . . . . 50 K CB . 16426 1 279 . 1 1 25 25 LYS CD C 13 29.443 0.4 . 1 . . . . 50 K CD . 16426 1 280 . 1 1 25 25 LYS CE C 13 42.145 0.4 . 1 . . . . 50 K CE . 16426 1 281 . 1 1 25 25 LYS CG C 13 25.4 0.4 . 1 . . . . 50 K CG . 16426 1 282 . 1 1 25 25 LYS N N 15 119.442 0.4 . 1 . . . . 50 K N . 16426 1 283 . 1 1 26 26 ALA H H 1 8.052 0.03 . 1 . . . . 51 A HN . 16426 1 284 . 1 1 26 26 ALA HA H 1 4.29 0.03 . 1 . . . . 51 A HA . 16426 1 285 . 1 1 26 26 ALA HB1 H 1 1.414 0.03 . . . . . . 51 A HB* . 16426 1 286 . 1 1 26 26 ALA HB2 H 1 1.414 0.03 . . . . . . 51 A HB* . 16426 1 287 . 1 1 26 26 ALA HB3 H 1 1.414 0.03 . . . . . . 51 A HB* . 16426 1 288 . 1 1 26 26 ALA C C 13 179.409 0.4 . . . . . . 51 A CO . 16426 1 289 . 1 1 26 26 ALA CA C 13 54.034 0.4 . 1 . . . . 51 A CA . 16426 1 290 . 1 1 26 26 ALA CB C 13 18.62 0.4 . 1 . . . . 51 A CB . 16426 1 291 . 1 1 26 26 ALA N N 15 122.532 0.4 . 1 . . . . 51 A N . 16426 1 292 . 1 1 27 27 THR H H 1 7.942 0.03 . 1 . . . . 52 T HN . 16426 1 293 . 1 1 27 27 THR HA H 1 4.131 0.03 . 1 . . . . 52 T HA . 16426 1 294 . 1 1 27 27 THR HB H 1 4.08 0.03 . 1 . . . . 52 T HB . 16426 1 295 . 1 1 27 27 THR HG21 H 1 0.944 0.03 . . . . . . 52 T HG2* . 16426 1 296 . 1 1 27 27 THR HG22 H 1 0.944 0.03 . . . . . . 52 T HG2* . 16426 1 297 . 1 1 27 27 THR HG23 H 1 0.944 0.03 . . . . . . 52 T HG2* . 16426 1 298 . 1 1 27 27 THR C C 13 176.233 0.4 . . . . . . 52 T CO . 16426 1 299 . 1 1 27 27 THR CA C 13 64.645 0.4 . 1 . . . . 52 T CA . 16426 1 300 . 1 1 27 27 THR CB C 13 69.313 0.4 . 1 . . . . 52 T CB . 16426 1 301 . 1 1 27 27 THR CG2 C 13 21.9 0.4 . 1 . . . . 52 T CG2 . 16426 1 302 . 1 1 27 27 THR N N 15 114.833 0.4 . 1 . . . . 52 T N . 16426 1 303 . 1 1 28 28 PHE H H 1 8.306 0.03 . 1 . . . . 53 F HN . 16426 1 304 . 1 1 28 28 PHE HA H 1 4.947 0.03 . 1 . . . . 53 F HA . 16426 1 305 . 1 1 28 28 PHE HB2 H 1 3.271 0.03 . 2 . . . . 53 F HB2 . 16426 1 306 . 1 1 28 28 PHE HB3 H 1 2.994 0.03 . 2 . . . . 53 F HB3 . 16426 1 307 . 1 1 28 28 PHE HD1 H 1 7.099 0.03 . . . . . . 53 F HD* . 16426 1 308 . 1 1 28 28 PHE HD2 H 1 7.099 0.03 . . . . . . 53 F HD* . 16426 1 309 . 1 1 28 28 PHE HE1 H 1 7.145 0.03 . . . . . . 53 F HE* . 16426 1 310 . 1 1 28 28 PHE HE2 H 1 7.145 0.03 . . . . . . 53 F HE* . 16426 1 311 . 1 1 28 28 PHE HZ H 1 7.268 0.03 . 1 . . . . 53 F HZ . 16426 1 312 . 1 1 28 28 PHE C C 13 178.346 0.4 . . . . . . 53 F CO . 16426 1 313 . 1 1 28 28 PHE CA C 13 58.451 0.4 . 1 . . . . 53 F CA . 16426 1 314 . 1 1 28 28 PHE CB C 13 38.541 0.4 . 1 . . . . 53 F CB . 16426 1 315 . 1 1 28 28 PHE CD1 C 13 130.978 0.4 . . . . . . 53 F CD* . 16426 1 316 . 1 1 28 28 PHE CD2 C 13 130.978 0.4 . . . . . . 53 F CD* . 16426 1 317 . 1 1 28 28 PHE CE1 C 13 130.754 0.4 . . . . . . 53 F CE* . 16426 1 318 . 1 1 28 28 PHE CE2 C 13 130.754 0.4 . . . . . . 53 F CE* . 16426 1 319 . 1 1 28 28 PHE CZ C 13 129.947 0.4 . 1 . . . . 53 F CZ . 16426 1 320 . 1 1 28 28 PHE N N 15 119.136 0.4 . 1 . . . . 53 F N . 16426 1 321 . 1 1 29 29 SER H H 1 8.172 0.03 . 1 . . . . 54 S HN . 16426 1 322 . 1 1 29 29 SER HA H 1 4.414 0.03 . 1 . . . . 54 S HA . 16426 1 323 . 1 1 29 29 SER HB2 H 1 4.139 0.03 . . . . . . 54 S HB* . 16426 1 324 . 1 1 29 29 SER HB3 H 1 4.139 0.03 . . . . . . 54 S HB* . 16426 1 325 . 1 1 29 29 SER C C 13 176.742 0.4 . . . . . . 54 S CO . 16426 1 326 . 1 1 29 29 SER CA C 13 61.662 0.4 . 1 . . . . 54 S CA . 16426 1 327 . 1 1 29 29 SER CB C 13 63.035 0.4 . 1 . . . . 54 S CB . 16426 1 328 . 1 1 29 29 SER N N 15 117.279 0.4 . 1 . . . . 54 S N . 16426 1 329 . 1 1 30 30 GLY H H 1 9.105 0.03 . 1 . . . . 55 G HN . 16426 1 330 . 1 1 30 30 GLY HA2 H 1 4.175 0.03 . 2 . . . . 55 G HA2 . 16426 1 331 . 1 1 30 30 GLY HA3 H 1 4.412 0.03 . 2 . . . . 55 G HA3 . 16426 1 332 . 1 1 30 30 GLY C C 13 176.014 0.4 . . . . . . 55 G CO . 16426 1 333 . 1 1 30 30 GLY CA C 13 46.779 0.4 . 1 . . . . 55 G CA . 16426 1 334 . 1 1 30 30 GLY N N 15 110.672 0.4 . 1 . . . . 55 G N . 16426 1 335 . 1 1 31 31 PHE H H 1 7.817 0.03 . 1 . . . . 56 F HN . 16426 1 336 . 1 1 31 31 PHE HA H 1 3.437 0.03 . 1 . . . . 56 F HA . 16426 1 337 . 1 1 31 31 PHE HB2 H 1 2.845 0.03 . 2 . . . . 56 F HB2 . 16426 1 338 . 1 1 31 31 PHE HB3 H 1 1.801 0.03 . 2 . . . . 56 F HB3 . 16426 1 339 . 1 1 31 31 PHE HD1 H 1 6.541 0.03 . . . . . . 56 F HD* . 16426 1 340 . 1 1 31 31 PHE HD2 H 1 6.541 0.03 . . . . . . 56 F HD* . 16426 1 341 . 1 1 31 31 PHE HE1 H 1 7.085 0.03 . . . . . . 56 F HE* . 16426 1 342 . 1 1 31 31 PHE HE2 H 1 7.085 0.03 . . . . . . 56 F HE* . 16426 1 343 . 1 1 31 31 PHE HZ H 1 6.913 0.03 . 1 . . . . 56 F HZ . 16426 1 344 . 1 1 31 31 PHE C C 13 176.199 0.4 . . . . . . 56 F CO . 16426 1 345 . 1 1 31 31 PHE CA C 13 59.246 0.4 . 1 . . . . 56 F CA . 16426 1 346 . 1 1 31 31 PHE CB C 13 37.653 0.4 . 1 . . . . 56 F CB . 16426 1 347 . 1 1 31 31 PHE CD1 C 13 132.629 0.4 . . . . . . 56 F CD* . 16426 1 348 . 1 1 31 31 PHE CD2 C 13 132.629 0.4 . . . . . . 56 F CD* . 16426 1 349 . 1 1 31 31 PHE CE1 C 13 130.306 0.4 . . . . . . 56 F CE* . 16426 1 350 . 1 1 31 31 PHE CE2 C 13 130.306 0.4 . . . . . . 56 F CE* . 16426 1 351 . 1 1 31 31 PHE CZ C 13 129.26 0.4 . 1 . . . . 56 F CZ . 16426 1 352 . 1 1 31 31 PHE N N 15 121.382 0.4 . 1 . . . . 56 F N . 16426 1 353 . 1 1 32 32 THR H H 1 7.588 0.03 . 1 . . . . 57 T HN . 16426 1 354 . 1 1 32 32 THR HA H 1 4.056 0.03 . 1 . . . . 57 T HA . 16426 1 355 . 1 1 32 32 THR HB H 1 4.158 0.03 . 1 . . . . 57 T HB . 16426 1 356 . 1 1 32 32 THR HG21 H 1 1.252 0.03 . . . . . . 57 T HG2* . 16426 1 357 . 1 1 32 32 THR HG22 H 1 1.252 0.03 . . . . . . 57 T HG2* . 16426 1 358 . 1 1 32 32 THR HG23 H 1 1.252 0.03 . . . . . . 57 T HG2* . 16426 1 359 . 1 1 32 32 THR C C 13 176.274 0.4 . . . . . . 57 T CO . 16426 1 360 . 1 1 32 32 THR CA C 13 65.856 0.4 . 1 . . . . 57 T CA . 16426 1 361 . 1 1 32 32 THR CB C 13 68.437 0.4 . 1 . . . . 57 T CB . 16426 1 362 . 1 1 32 32 THR CG2 C 13 22.237 0.4 . 1 . . . . 57 T CG2 . 16426 1 363 . 1 1 32 32 THR N N 15 114.232 0.4 . 1 . . . . 57 T N . 16426 1 364 . 1 1 33 33 LYS H H 1 7.384 0.03 . 1 . . . . 58 K HN . 16426 1 365 . 1 1 33 33 LYS HA H 1 4.038 0.03 . 1 . . . . 58 K HA . 16426 1 366 . 1 1 33 33 LYS HB2 H 1 1.916 0.03 . . . . . . 58 K HB* . 16426 1 367 . 1 1 33 33 LYS HB3 H 1 1.916 0.03 . . . . . . 58 K HB* . 16426 1 368 . 1 1 33 33 LYS HD2 H 1 1.741 0.03 . . . . . . 58 K HD* . 16426 1 369 . 1 1 33 33 LYS HD3 H 1 1.741 0.03 . . . . . . 58 K HD* . 16426 1 370 . 1 1 33 33 LYS HE2 H 1 3.042 0.03 . . . . . . 58 K HE* . 16426 1 371 . 1 1 33 33 LYS HE3 H 1 3.042 0.03 . . . . . . 58 K HE* . 16426 1 372 . 1 1 33 33 LYS HG2 H 1 1.518 0.03 . . . . . . 58 K HG* . 16426 1 373 . 1 1 33 33 LYS HG3 H 1 1.518 0.03 . . . . . . 58 K HG* . 16426 1 374 . 1 1 33 33 LYS C C 13 178.895 0.4 . . . . . . 58 K CO . 16426 1 375 . 1 1 33 33 LYS CA C 13 59.071 0.4 . 1 . . . . 58 K CA . 16426 1 376 . 1 1 33 33 LYS CB C 13 32.162 0.4 . 1 . . . . 58 K CB . 16426 1 377 . 1 1 33 33 LYS CD C 13 29.164 0.4 . 1 . . . . 58 K CD . 16426 1 378 . 1 1 33 33 LYS CE C 13 42.112 0.4 . 1 . . . . 58 K CE . 16426 1 379 . 1 1 33 33 LYS CG C 13 25.071 0.4 . 1 . . . . 58 K CG . 16426 1 380 . 1 1 33 33 LYS N N 15 119.404 0.4 . 1 . . . . 58 K N . 16426 1 381 . 1 1 34 34 GLU H H 1 6.935 0.03 . 1 . . . . 59 E HN . 16426 1 382 . 1 1 34 34 GLU HA H 1 4.424 0.03 . 1 . . . . 59 E HA . 16426 1 383 . 1 1 34 34 GLU HB2 H 1 1.668 0.03 . . . . . . 59 E HB* . 16426 1 384 . 1 1 34 34 GLU HB3 H 1 1.668 0.03 . . . . . . 59 E HB* . 16426 1 385 . 1 1 34 34 GLU HG2 H 1 2.284 0.03 . . . . . . 59 E HG* . 16426 1 386 . 1 1 34 34 GLU HG3 H 1 2.284 0.03 . . . . . . 59 E HG* . 16426 1 387 . 1 1 34 34 GLU C C 13 178.04 0.4 . . . . . . 59 E CO . 16426 1 388 . 1 1 34 34 GLU CA C 13 57.749 0.4 . 1 . . . . 59 E CA . 16426 1 389 . 1 1 34 34 GLU CB C 13 29.583 0.4 . 1 . . . . 59 E CB . 16426 1 390 . 1 1 34 34 GLU CG C 13 34.502 0.4 . 1 . . . . 59 E CG . 16426 1 391 . 1 1 34 34 GLU N N 15 122.157 0.4 . 1 . . . . 59 E N . 16426 1 392 . 1 1 35 35 GLN H H 1 8.232 0.03 . 1 . . . . 60 Q HN . 16426 1 393 . 1 1 35 35 GLN HA H 1 3.316 0.03 . 1 . . . . 60 Q HA . 16426 1 394 . 1 1 35 35 GLN HB2 H 1 1.808 0.03 . 2 . . . . 60 Q HB2 . 16426 1 395 . 1 1 35 35 GLN HB3 H 1 1.533 0.03 . 2 . . . . 60 Q HB3 . 16426 1 396 . 1 1 35 35 GLN HE21 H 1 6.937 0.03 . 2 . . . . 60 Q HE21 . 16426 1 397 . 1 1 35 35 GLN HE22 H 1 6.379 0.03 . 2 . . . . 60 Q HE22 . 16426 1 398 . 1 1 35 35 GLN HG2 H 1 1.539 0.03 . 2 . . . . 60 Q HG2 . 16426 1 399 . 1 1 35 35 GLN HG3 H 1 1.361 0.03 . 2 . . . . 60 Q HG3 . 16426 1 400 . 1 1 35 35 GLN C C 13 178.559 0.4 . . . . . . 60 Q CO . 16426 1 401 . 1 1 35 35 GLN CA C 13 59.148 0.4 . 1 . . . . 60 Q CA . 16426 1 402 . 1 1 35 35 GLN CB C 13 28.624 0.4 . 1 . . . . 60 Q CB . 16426 1 403 . 1 1 35 35 GLN CG C 13 34.643 0.4 . 1 . . . . 60 Q CG . 16426 1 404 . 1 1 35 35 GLN N N 15 118.321 0.4 . 1 . . . . 60 Q N . 16426 1 405 . 1 1 35 35 GLN NE2 N 15 110.927 0.4 . 1 . . . . 60 Q NE2 . 16426 1 406 . 1 1 36 36 GLN H H 1 7.344 0.03 . 1 . . . . 61 Q HN . 16426 1 407 . 1 1 36 36 GLN HA H 1 3.961 0.03 . 1 . . . . 61 Q HA . 16426 1 408 . 1 1 36 36 GLN HB2 H 1 2.056 0.03 . . . . . . 61 Q HB* . 16426 1 409 . 1 1 36 36 GLN HB3 H 1 2.056 0.03 . . . . . . 61 Q HB* . 16426 1 410 . 1 1 36 36 GLN HE21 H 1 7.354 0.03 . 2 . . . . 61 Q HE21 . 16426 1 411 . 1 1 36 36 GLN HE22 H 1 6.736 0.03 . 2 . . . . 61 Q HE22 . 16426 1 412 . 1 1 36 36 GLN HG2 H 1 2.447 0.03 . 2 . . . . 61 Q HG2 . 16426 1 413 . 1 1 36 36 GLN HG3 H 1 2.314 0.03 . 2 . . . . 61 Q HG3 . 16426 1 414 . 1 1 36 36 GLN C C 13 178.342 0.4 . . . . . . 61 Q CO . 16426 1 415 . 1 1 36 36 GLN CA C 13 58.114 0.4 . 1 . . . . 61 Q CA . 16426 1 416 . 1 1 36 36 GLN CB C 13 28.32 0.4 . 1 . . . . 61 Q CB . 16426 1 417 . 1 1 36 36 GLN CG C 13 33.708 0.4 . 1 . . . . 61 Q CG . 16426 1 418 . 1 1 36 36 GLN N N 15 116.092 0.4 . 1 . . . . 61 Q N . 16426 1 419 . 1 1 36 36 GLN NE2 N 15 111.455 0.4 . 1 . . . . 61 Q NE2 . 16426 1 420 . 1 1 37 37 ARG H H 1 7.887 0.03 . 1 . . . . 62 R HN . 16426 1 421 . 1 1 37 37 ARG HA H 1 3.965 0.03 . 1 . . . . 62 R HA . 16426 1 422 . 1 1 37 37 ARG HB2 H 1 1.896 0.03 . . . . . . 62 R HB* . 16426 1 423 . 1 1 37 37 ARG HB3 H 1 1.896 0.03 . . . . . . 62 R HB* . 16426 1 424 . 1 1 37 37 ARG HD2 H 1 3.372 0.03 . 2 . . . . 62 R HD2 . 16426 1 425 . 1 1 37 37 ARG HD3 H 1 3.023 0.03 . 2 . . . . 62 R HD3 . 16426 1 426 . 1 1 37 37 ARG HE H 1 8.111 0.03 . . . . . . 62 R HE . 16426 1 427 . 1 1 37 37 ARG HG2 H 1 1.616 0.03 . 2 . . . . 62 R HG2 . 16426 1 428 . 1 1 37 37 ARG HG3 H 1 1.437 0.03 . 2 . . . . 62 R HG3 . 16426 1 429 . 1 1 37 37 ARG C C 13 178.21 0.4 . . . . . . 62 R CO . 16426 1 430 . 1 1 37 37 ARG CA C 13 59.551 0.4 . 1 . . . . 62 R CA . 16426 1 431 . 1 1 37 37 ARG CB C 13 31.541 0.4 . 1 . . . . 62 R CB . 16426 1 432 . 1 1 37 37 ARG CD C 13 43.28 0.4 . 1 . . . . 62 R CD . 16426 1 433 . 1 1 37 37 ARG CG C 13 28.236 0.4 . 1 . . . . 62 R CG . 16426 1 434 . 1 1 37 37 ARG N N 15 120.934 0.4 . 1 . . . . 62 R N . 16426 1 435 . 1 1 37 37 ARG NE N 15 83.188 0.4 . 1 . . . . 62 R NE . 16426 1 436 . 1 1 38 38 LEU H H 1 8.005 0.03 . 1 . . . . 63 L HN . 16426 1 437 . 1 1 38 38 LEU HA H 1 4.371 0.03 . 1 . . . . 63 L HA . 16426 1 438 . 1 1 38 38 LEU HB2 H 1 1.531 0.03 . . . . . . 63 L HB* . 16426 1 439 . 1 1 38 38 LEU HB3 H 1 1.531 0.03 . . . . . . 63 L HB* . 16426 1 440 . 1 1 38 38 LEU HD11 H 1 0.837 0.03 . . . . . . 63 L HD1* . 16426 1 441 . 1 1 38 38 LEU HD12 H 1 0.837 0.03 . . . . . . 63 L HD1* . 16426 1 442 . 1 1 38 38 LEU HD13 H 1 0.837 0.03 . . . . . . 63 L HD1* . 16426 1 443 . 1 1 38 38 LEU HD21 H 1 0.831 0.03 . . . . . . 63 L HD2* . 16426 1 444 . 1 1 38 38 LEU HD22 H 1 0.831 0.03 . . . . . . 63 L HD2* . 16426 1 445 . 1 1 38 38 LEU HD23 H 1 0.831 0.03 . . . . . . 63 L HD2* . 16426 1 446 . 1 1 38 38 LEU HG H 1 1.531 0.03 . 1 . . . . 63 L HG . 16426 1 447 . 1 1 38 38 LEU C C 13 177.509 0.4 . . . . . . 63 L CO . 16426 1 448 . 1 1 38 38 LEU CA C 13 54.3 0.4 . 1 . . . . 63 L CA . 16426 1 449 . 1 1 38 38 LEU CB C 13 43.306 0.4 . 1 . . . . 63 L CB . 16426 1 450 . 1 1 38 38 LEU CD1 C 13 25.855 0.4 . 2 . . . . 63 L CD1 . 16426 1 451 . 1 1 38 38 LEU CD2 C 13 22.037 0.4 . 2 . . . . 63 L CD2 . 16426 1 452 . 1 1 38 38 LEU CG C 13 27.247 0.4 . 1 . . . . 63 L CG . 16426 1 453 . 1 1 38 38 LEU N N 15 114.447 0.4 . 1 . . . . 63 L N . 16426 1 454 . 1 1 39 39 GLY H H 1 7.527 0.03 . 1 . . . . 64 G HN . 16426 1 455 . 1 1 39 39 GLY HA2 H 1 3.825 0.03 . . . . . . 64 G HA* . 16426 1 456 . 1 1 39 39 GLY HA3 H 1 3.825 0.03 . . . . . . 64 G HA* . 16426 1 457 . 1 1 39 39 GLY C C 13 174.942 0.4 . . . . . . 64 G CO . 16426 1 458 . 1 1 39 39 GLY CA C 13 46.859 0.4 . 1 . . . . 64 G CA . 16426 1 459 . 1 1 39 39 GLY N N 15 110.578 0.4 . 1 . . . . 64 G N . 16426 1 460 . 1 1 40 40 ILE H H 1 7.806 0.03 . 1 . . . . 65 I HN . 16426 1 461 . 1 1 40 40 ILE HA H 1 3.479 0.03 . 1 . . . . 65 I HA . 16426 1 462 . 1 1 40 40 ILE HB H 1 1.216 0.03 . 1 . . . . 65 I HB . 16426 1 463 . 1 1 40 40 ILE HD11 H 1 0.626 0.03 . . . . . . 65 I HD1* . 16426 1 464 . 1 1 40 40 ILE HD12 H 1 0.626 0.03 . . . . . . 65 I HD1* . 16426 1 465 . 1 1 40 40 ILE HD13 H 1 0.626 0.03 . . . . . . 65 I HD1* . 16426 1 466 . 1 1 40 40 ILE HG12 H 1 1.383 0.03 . 2 . . . . 65 I HG12 . 16426 1 467 . 1 1 40 40 ILE HG13 H 1 0.719 0.03 . 2 . . . . 65 I HG13 . 16426 1 468 . 1 1 40 40 ILE HG21 H 1 0.303 0.03 . . . . . . 65 I HG2* . 16426 1 469 . 1 1 40 40 ILE HG22 H 1 0.303 0.03 . . . . . . 65 I HG2* . 16426 1 470 . 1 1 40 40 ILE HG23 H 1 0.303 0.03 . . . . . . 65 I HG2* . 16426 1 471 . 1 1 40 40 ILE CA C 13 59.272 0.4 . 1 . . . . 65 I CA . 16426 1 472 . 1 1 40 40 ILE CB C 13 39.706 0.4 . 1 . . . . 65 I CB . 16426 1 473 . 1 1 40 40 ILE CD1 C 13 13.742 0.4 . 1 . . . . 65 I CD1 . 16426 1 474 . 1 1 40 40 ILE CG2 C 13 16.156 0.4 . 1 . . . . 65 I CG2 . 16426 1 475 . 1 1 40 40 ILE N N 15 121.55 0.4 . 1 . . . . 65 I N . 16426 1 476 . 1 1 41 41 PRO HA H 1 4.28 0.03 . 1 . . . . 66 P HA . 16426 1 477 . 1 1 41 41 PRO HB2 H 1 2.54 0.03 . 2 . . . . 66 P HB2 . 16426 1 478 . 1 1 41 41 PRO HB3 H 1 1.815 0.03 . 2 . . . . 66 P HB3 . 16426 1 479 . 1 1 41 41 PRO HD2 H 1 3.189 0.03 . . . . . . 66 P HD* . 16426 1 480 . 1 1 41 41 PRO HD3 H 1 3.189 0.03 . . . . . . 66 P HD* . 16426 1 481 . 1 1 41 41 PRO HG2 H 1 2.002 0.03 . . . . . . 66 P HG* . 16426 1 482 . 1 1 41 41 PRO HG3 H 1 2.002 0.03 . . . . . . 66 P HG* . 16426 1 483 . 1 1 41 41 PRO C C 13 176.476 0.4 . . . . . . 66 P CO . 16426 1 484 . 1 1 41 41 PRO CA C 13 62.721 0.4 . 1 . . . . 66 P CA . 16426 1 485 . 1 1 41 41 PRO CB C 13 32.896 0.4 . 1 . . . . 66 P CB . 16426 1 486 . 1 1 41 41 PRO CD C 13 50.366 0.4 . 1 . . . . 66 P CD . 16426 1 487 . 1 1 41 41 PRO CG C 13 27.101 0.4 . 1 . . . . 66 P CG . 16426 1 488 . 1 1 42 42 LYS H H 1 8.395 0.03 . 1 . . . . 67 K HN . 16426 1 489 . 1 1 42 42 LYS HA H 1 3.887 0.03 . 1 . . . . 67 K HA . 16426 1 490 . 1 1 42 42 LYS HB2 H 1 1.734 0.03 . . . . . . 67 K HB* . 16426 1 491 . 1 1 42 42 LYS HB3 H 1 1.734 0.03 . . . . . . 67 K HB* . 16426 1 492 . 1 1 42 42 LYS HE2 H 1 2.973 0.03 . . . . . . 67 K HE* . 16426 1 493 . 1 1 42 42 LYS HE3 H 1 2.973 0.03 . . . . . . 67 K HE* . 16426 1 494 . 1 1 42 42 LYS C C 13 175.962 0.4 . . . . . . 67 K CO . 16426 1 495 . 1 1 42 42 LYS CA C 13 58.778 0.4 . 1 . . . . 67 K CA . 16426 1 496 . 1 1 42 42 LYS CB C 13 32.72 0.4 . 1 . . . . 67 K CB . 16426 1 497 . 1 1 42 42 LYS CD C 13 29.028 0.4 . 1 . . . . 67 K CD . 16426 1 498 . 1 1 42 42 LYS CE C 13 42.062 0.4 . 1 . . . . 67 K CE . 16426 1 499 . 1 1 42 42 LYS CG C 13 24.986 0.4 . 1 . . . . 67 K CG . 16426 1 500 . 1 1 42 42 LYS N N 15 122.331 0.4 . 1 . . . . 67 K N . 16426 1 501 . 1 1 43 43 ASP H H 1 7.474 0.03 . 1 . . . . 68 D HN . 16426 1 502 . 1 1 43 43 ASP HA H 1 4.691 0.03 . 1 . . . . 68 D HA . 16426 1 503 . 1 1 43 43 ASP HB2 H 1 2.739 0.03 . 2 . . . . 68 D HB2 . 16426 1 504 . 1 1 43 43 ASP HB3 H 1 2.428 0.03 . 2 . . . . 68 D HB3 . 16426 1 505 . 1 1 43 43 ASP CA C 13 49.569 0.4 . 1 . . . . 68 D CA . 16426 1 506 . 1 1 43 43 ASP CB C 13 42.462 0.4 . 1 . . . . 68 D CB . 16426 1 507 . 1 1 43 43 ASP N N 15 115.763 0.4 . 1 . . . . 68 D N . 16426 1 508 . 1 1 44 44 PRO HA H 1 1.19 0.03 . 1 . . . . 69 P HA . 16426 1 509 . 1 1 44 44 PRO HB2 H 1 0.395 0.03 . 2 . . . . 69 P HB2 . 16426 1 510 . 1 1 44 44 PRO HB3 H 1 -0.304 0.03 . 2 . . . . 69 P HB3 . 16426 1 511 . 1 1 44 44 PRO HD2 H 1 3.435 0.03 . . . . . . 69 P HD* . 16426 1 512 . 1 1 44 44 PRO HD3 H 1 3.435 0.03 . . . . . . 69 P HD* . 16426 1 513 . 1 1 44 44 PRO HG2 H 1 1.059 0.03 . 2 . . . . 69 P HG2 . 16426 1 514 . 1 1 44 44 PRO HG3 H 1 0.762 0.03 . 2 . . . . 69 P HG3 . 16426 1 515 . 1 1 44 44 PRO C C 13 177.394 0.4 . . . . . . 69 P CO . 16426 1 516 . 1 1 44 44 PRO CA C 13 61.84 0.4 . 1 . . . . 69 P CA . 16426 1 517 . 1 1 44 44 PRO CB C 13 30.035 0.4 . 1 . . . . 69 P CB . 16426 1 518 . 1 1 44 44 PRO CD C 13 50.248 0.4 . 1 . . . . 69 P CD . 16426 1 519 . 1 1 44 44 PRO CG C 13 27.433 0.4 . 1 . . . . 69 P CG . 16426 1 520 . 1 1 45 45 ARG H H 1 7.941 0.03 . 1 . . . . 70 R HN . 16426 1 521 . 1 1 45 45 ARG HA H 1 3.431 0.03 . 1 . . . . 70 R HA . 16426 1 522 . 1 1 45 45 ARG HB2 H 1 1.757 0.03 . 2 . . . . 70 R HB2 . 16426 1 523 . 1 1 45 45 ARG HB3 H 1 1.522 0.03 . 2 . . . . 70 R HB3 . 16426 1 524 . 1 1 45 45 ARG HD2 H 1 3.162 0.03 . 2 . . . . 70 R HD2 . 16426 1 525 . 1 1 45 45 ARG HD3 H 1 3.071 0.03 . 2 . . . . 70 R HD3 . 16426 1 526 . 1 1 45 45 ARG HE H 1 7.844 0.03 . 1 . . . . 70 R HE . 16426 1 527 . 1 1 45 45 ARG HG2 H 1 1.587 0.03 . 2 . . . . 70 R HG2 . 16426 1 528 . 1 1 45 45 ARG HG3 H 1 1.511 0.03 . 2 . . . . 70 R HG3 . 16426 1 529 . 1 1 45 45 ARG C C 13 178.74 0.4 . . . . . . 70 R CO . 16426 1 530 . 1 1 45 45 ARG CA C 13 58.64 0.4 . 1 . . . . 70 R CA . 16426 1 531 . 1 1 45 45 ARG CB C 13 28.708 0.4 . 1 . . . . 70 R CB . 16426 1 532 . 1 1 45 45 ARG CD C 13 43.144 0.4 . 1 . . . . 70 R CD . 16426 1 533 . 1 1 45 45 ARG CG C 13 28.666 0.4 . 1 . . . . 70 R CG . 16426 1 534 . 1 1 45 45 ARG N N 15 116.087 0.4 . 1 . . . . 70 R N . 16426 1 535 . 1 1 45 45 ARG NE N 15 85.505 0.4 . 1 . . . . 70 R NE . 16426 1 536 . 1 1 46 46 GLN H H 1 8.117 0.03 . 1 . . . . 71 Q HN . 16426 1 537 . 1 1 46 46 GLN HA H 1 4.433 0.03 . 1 . . . . 71 Q HA . 16426 1 538 . 1 1 46 46 GLN HB2 H 1 2.482 0.03 . 2 . . . . 71 Q HB2 . 16426 1 539 . 1 1 46 46 GLN HB3 H 1 2.038 0.03 . 2 . . . . 71 Q HB3 . 16426 1 540 . 1 1 46 46 GLN HE21 H 1 7.596 0.03 . 2 . . . . 71 Q HE21 . 16426 1 541 . 1 1 46 46 GLN HE22 H 1 6.804 0.03 . 2 . . . . 71 Q HE22 . 16426 1 542 . 1 1 46 46 GLN HG2 H 1 2.298 0.03 . . . . . . 71 Q HG* . 16426 1 543 . 1 1 46 46 GLN HG3 H 1 2.298 0.03 . . . . . . 71 Q HG* . 16426 1 544 . 1 1 46 46 GLN C C 13 179.589 0.4 . . . . . . 71 Q CO . 16426 1 545 . 1 1 46 46 GLN CA C 13 54.854 0.4 . 1 . . . . 71 Q CA . 16426 1 546 . 1 1 46 46 GLN CB C 13 29.071 0.4 . 1 . . . . 71 Q CB . 16426 1 547 . 1 1 46 46 GLN CG C 13 36.284 0.4 . 1 . . . . 71 Q CG . 16426 1 548 . 1 1 46 46 GLN N N 15 116.952 0.4 . 1 . . . . 71 Q N . 16426 1 549 . 1 1 46 46 GLN NE2 N 15 112.584 0.4 . 1 . . . . 71 Q NE2 . 16426 1 550 . 1 1 47 47 TRP H H 1 7.607 0.03 . 1 . . . . 72 W HN . 16426 1 551 . 1 1 47 47 TRP HA H 1 5.791 0.03 . 1 . . . . 72 W HA . 16426 1 552 . 1 1 47 47 TRP HB2 H 1 3.706 0.03 . 2 . . . . 72 W HB2 . 16426 1 553 . 1 1 47 47 TRP HB3 H 1 3.428 0.03 . 2 . . . . 72 W HB3 . 16426 1 554 . 1 1 47 47 TRP HD1 H 1 6.349 0.03 . 1 . . . . 72 W HD1 . 16426 1 555 . 1 1 47 47 TRP HE1 H 1 9.915 0.03 . 1 . . . . 72 W HE1 . 16426 1 556 . 1 1 47 47 TRP HE3 H 1 7.252 0.03 . 1 . . . . 72 W HE3 . 16426 1 557 . 1 1 47 47 TRP HH2 H 1 5.783 0.03 . 1 . . . . 72 W HH2 . 16426 1 558 . 1 1 47 47 TRP HZ2 H 1 6.985 0.03 . 1 . . . . 72 W HZ2 . 16426 1 559 . 1 1 47 47 TRP HZ3 H 1 6.127 0.03 . 1 . . . . 72 W HZ3 . 16426 1 560 . 1 1 47 47 TRP C C 13 179.873 0.4 . . . . . . 72 W CO . 16426 1 561 . 1 1 47 47 TRP CA C 13 55.475 0.4 . 1 . . . . 72 W CA . 16426 1 562 . 1 1 47 47 TRP CB C 13 31.037 0.4 . 1 . . . . 72 W CB . 16426 1 563 . 1 1 47 47 TRP CD1 C 13 122.846 0.4 . 1 . . . . 72 W CD1 . 16426 1 564 . 1 1 47 47 TRP CE3 C 13 119.992 0.4 . 1 . . . . 72 W CE3 . 16426 1 565 . 1 1 47 47 TRP CH2 C 13 125.477 0.4 . 1 . . . . 72 W CH2 . 16426 1 566 . 1 1 47 47 TRP CZ2 C 13 112.614 0.4 . 1 . . . . 72 W CZ2 . 16426 1 567 . 1 1 47 47 TRP CZ3 C 13 122.238 0.4 . 1 . . . . 72 W CZ3 . 16426 1 568 . 1 1 47 47 TRP N N 15 120.756 0.4 . 1 . . . . 72 W N . 16426 1 569 . 1 1 47 47 TRP NE1 N 15 127.806 0.4 . 1 . . . . 72 W NE1 . 16426 1 570 . 1 1 48 48 THR H H 1 11.122 0.03 . 1 . . . . 73 T HN . 16426 1 571 . 1 1 48 48 THR HA H 1 4.772 0.03 . 1 . . . . 73 T HA . 16426 1 572 . 1 1 48 48 THR HB H 1 4.76 0.03 . 1 . . . . 73 T HB . 16426 1 573 . 1 1 48 48 THR HG21 H 1 1.434 0.03 . . . . . . 73 T HG2* . 16426 1 574 . 1 1 48 48 THR HG22 H 1 1.434 0.03 . . . . . . 73 T HG2* . 16426 1 575 . 1 1 48 48 THR HG23 H 1 1.434 0.03 . . . . . . 73 T HG2* . 16426 1 576 . 1 1 48 48 THR C C 13 175.302 0.4 . . . . . . 73 T CO . 16426 1 577 . 1 1 48 48 THR CA C 13 60.615 0.4 . 1 . . . . 73 T CA . 16426 1 578 . 1 1 48 48 THR CB C 13 71.69 0.4 . 1 . . . . 73 T CB . 16426 1 579 . 1 1 48 48 THR CG2 C 13 21.534 0.4 . 1 . . . . 73 T CG2 . 16426 1 580 . 1 1 48 48 THR N N 15 121.743 0.4 . 1 . . . . 73 T N . 16426 1 581 . 1 1 49 49 GLU H H 1 9.446 0.03 . 1 . . . . 74 E HN . 16426 1 582 . 1 1 49 49 GLU HA H 1 4.415 0.03 . 1 . . . . 74 E HA . 16426 1 583 . 1 1 49 49 GLU HB2 H 1 2.013 0.03 . . . . . . 74 E HB* . 16426 1 584 . 1 1 49 49 GLU HB3 H 1 2.013 0.03 . . . . . . 74 E HB* . 16426 1 585 . 1 1 49 49 GLU HG2 H 1 2.229 0.03 . . . . . . 74 E HG* . 16426 1 586 . 1 1 49 49 GLU HG3 H 1 2.229 0.03 . . . . . . 74 E HG* . 16426 1 587 . 1 1 49 49 GLU C C 13 179.476 0.4 . . . . . . 74 E CO . 16426 1 588 . 1 1 49 49 GLU CA C 13 59.665 0.4 . 1 . . . . 74 E CA . 16426 1 589 . 1 1 49 49 GLU CB C 13 29.366 0.4 . 1 . . . . 74 E CB . 16426 1 590 . 1 1 49 49 GLU CG C 13 36.259 0.4 . 1 . . . . 74 E CG . 16426 1 591 . 1 1 49 49 GLU N N 15 118.686 0.4 . 1 . . . . 74 E N . 16426 1 592 . 1 1 50 50 THR H H 1 7.759 0.03 . 1 . . . . 75 T HN . 16426 1 593 . 1 1 50 50 THR HA H 1 3.891 0.03 . 1 . . . . 75 T HA . 16426 1 594 . 1 1 50 50 THR HB H 1 3.725 0.03 . 1 . . . . 75 T HB . 16426 1 595 . 1 1 50 50 THR HG21 H 1 1.134 0.03 . . . . . . 75 T HG2* . 16426 1 596 . 1 1 50 50 THR HG22 H 1 1.134 0.03 . . . . . . 75 T HG2* . 16426 1 597 . 1 1 50 50 THR HG23 H 1 1.134 0.03 . . . . . . 75 T HG2* . 16426 1 598 . 1 1 50 50 THR C C 13 174.998 0.4 . . . . . . 75 T CO . 16426 1 599 . 1 1 50 50 THR CA C 13 66.477 0.4 . 1 . . . . 75 T CA . 16426 1 600 . 1 1 50 50 THR CB C 13 68.371 0.4 . 1 . . . . 75 T CB . 16426 1 601 . 1 1 50 50 THR CG2 C 13 22.035 0.4 . 1 . . . . 75 T CG2 . 16426 1 602 . 1 1 50 50 THR N N 15 116.616 0.4 . 1 . . . . 75 T N . 16426 1 603 . 1 1 51 51 HIS H H 1 7.045 0.03 . 1 . . . . 76 H HN . 16426 1 604 . 1 1 51 51 HIS HA H 1 4.25 0.03 . 1 . . . . 76 H HA . 16426 1 605 . 1 1 51 51 HIS HB2 H 1 3.482 0.03 . 2 . . . . 76 H HB2 . 16426 1 606 . 1 1 51 51 HIS HB3 H 1 2.244 0.03 . 2 . . . . 76 H HB3 . 16426 1 607 . 1 1 51 51 HIS HD2 H 1 7.179 0.03 . 1 . . . . 76 H HD2 . 16426 1 608 . 1 1 51 51 HIS HE1 H 1 7.913 0.03 . 1 . . . . 76 H HE1 . 16426 1 609 . 1 1 51 51 HIS C C 13 177.431 0.4 . . . . . . 76 H CO . 16426 1 610 . 1 1 51 51 HIS CA C 13 58.89 0.4 . 1 . . . . 76 H CA . 16426 1 611 . 1 1 51 51 HIS CB C 13 31.142 0.4 . 1 . . . . 76 H CB . 16426 1 612 . 1 1 51 51 HIS CD2 C 13 116.138 0.4 . 1 . . . . 76 H CD2 . 16426 1 613 . 1 1 51 51 HIS CE1 C 13 138.21 0.4 . 1 . . . . 76 H CE1 . 16426 1 614 . 1 1 51 51 HIS N N 15 123.042 0.4 . 1 . . . . 76 H N . 16426 1 615 . 1 1 52 52 VAL H H 1 8.281 0.03 . 1 . . . . 77 V HN . 16426 1 616 . 1 1 52 52 VAL HA H 1 4.075 0.03 . 1 . . . . 77 V HA . 16426 1 617 . 1 1 52 52 VAL HB H 1 2.683 0.03 . 1 . . . . 77 V HB . 16426 1 618 . 1 1 52 52 VAL HG11 H 1 1.596 0.03 . . . . . . 77 V HG1* . 16426 1 619 . 1 1 52 52 VAL HG12 H 1 1.596 0.03 . . . . . . 77 V HG1* . 16426 1 620 . 1 1 52 52 VAL HG13 H 1 1.596 0.03 . . . . . . 77 V HG1* . 16426 1 621 . 1 1 52 52 VAL HG21 H 1 1.682 0.03 . . . . . . 77 V HG2* . 16426 1 622 . 1 1 52 52 VAL HG22 H 1 1.682 0.03 . . . . . . 77 V HG2* . 16426 1 623 . 1 1 52 52 VAL HG23 H 1 1.682 0.03 . . . . . . 77 V HG2* . 16426 1 624 . 1 1 52 52 VAL C C 13 177.762 0.4 . . . . . . 77 V CO . 16426 1 625 . 1 1 52 52 VAL CA C 13 67.27 0.4 . 1 . . . . 77 V CA . 16426 1 626 . 1 1 52 52 VAL CB C 13 32.83 0.4 . 1 . . . . 77 V CB . 16426 1 627 . 1 1 52 52 VAL CG1 C 13 23.682 0.4 . 2 . . . . 77 V CG1 . 16426 1 628 . 1 1 52 52 VAL CG2 C 13 23.251 0.4 . 2 . . . . 77 V CG2 . 16426 1 629 . 1 1 52 52 VAL N N 15 116.419 0.4 . 1 . . . . 77 V N . 16426 1 630 . 1 1 53 53 ARG H H 1 7.839 0.03 . 1 . . . . 78 R HN . 16426 1 631 . 1 1 53 53 ARG HA H 1 3.944 0.03 . 1 . . . . 78 R HA . 16426 1 632 . 1 1 53 53 ARG HB2 H 1 2.084 0.03 . . . . . . 78 R HB* . 16426 1 633 . 1 1 53 53 ARG HB3 H 1 2.084 0.03 . . . . . . 78 R HB* . 16426 1 634 . 1 1 53 53 ARG HD2 H 1 3.151 0.03 . . . . . . 78 R HD* . 16426 1 635 . 1 1 53 53 ARG HD3 H 1 3.151 0.03 . . . . . . 78 R HD* . 16426 1 636 . 1 1 53 53 ARG HE H 1 6.966 0.03 . 1 . . . . 78 R HE . 16426 1 637 . 1 1 53 53 ARG HG2 H 1 1.701 0.03 . 2 . . . . 78 R HG2 . 16426 1 638 . 1 1 53 53 ARG HG3 H 1 1.522 0.03 . 2 . . . . 78 R HG3 . 16426 1 639 . 1 1 53 53 ARG C C 13 177.921 0.4 . . . . . . 78 R CO . 16426 1 640 . 1 1 53 53 ARG CA C 13 60.126 0.4 . 1 . . . . 78 R CA . 16426 1 641 . 1 1 53 53 ARG CB C 13 29.441 0.4 . 1 . . . . 78 R CB . 16426 1 642 . 1 1 53 53 ARG CD C 13 43.348 0.4 . 1 . . . . 78 R CD . 16426 1 643 . 1 1 53 53 ARG CG C 13 27.43 0.4 . 1 . . . . 78 R CG . 16426 1 644 . 1 1 53 53 ARG N N 15 119.347 0.4 . 1 . . . . 78 R N . 16426 1 645 . 1 1 53 53 ARG NE N 15 84.558 0.4 . 1 . . . . 78 R NE . 16426 1 646 . 1 1 54 54 ASP H H 1 8.457 0.03 . 1 . . . . 79 D HN . 16426 1 647 . 1 1 54 54 ASP HA H 1 4.419 0.03 . 1 . . . . 79 D HA . 16426 1 648 . 1 1 54 54 ASP HB2 H 1 2.89 0.03 . 2 . . . . 79 D HB2 . 16426 1 649 . 1 1 54 54 ASP HB3 H 1 2.508 0.03 . 2 . . . . 79 D HB3 . 16426 1 650 . 1 1 54 54 ASP C C 13 179.489 0.4 . . . . . . 79 D CO . 16426 1 651 . 1 1 54 54 ASP CA C 13 57.69 0.4 . 1 . . . . 79 D CA . 16426 1 652 . 1 1 54 54 ASP CB C 13 40.537 0.4 . 1 . . . . 79 D CB . 16426 1 653 . 1 1 54 54 ASP N N 15 119.31 0.4 . 1 . . . . 79 D N . 16426 1 654 . 1 1 55 55 TRP H H 1 8.487 0.03 . 1 . . . . 80 W HN . 16426 1 655 . 1 1 55 55 TRP HA H 1 4.523 0.03 . 1 . . . . 80 W HA . 16426 1 656 . 1 1 55 55 TRP HB2 H 1 3.751 0.03 . 2 . . . . 80 W HB2 . 16426 1 657 . 1 1 55 55 TRP HB3 H 1 2.75 0.03 . 2 . . . . 80 W HB3 . 16426 1 658 . 1 1 55 55 TRP HD1 H 1 6.046 0.03 . 1 . . . . 80 W HD1 . 16426 1 659 . 1 1 55 55 TRP HE1 H 1 11.692 0.03 . 1 . . . . 80 W HE1 . 16426 1 660 . 1 1 55 55 TRP HE3 H 1 8.064 0.03 . 1 . . . . 80 W HE3 . 16426 1 661 . 1 1 55 55 TRP HH2 H 1 7.113 0.03 . 1 . . . . 80 W HH2 . 16426 1 662 . 1 1 55 55 TRP HZ2 H 1 7.784 0.03 . 1 . . . . 80 W HZ2 . 16426 1 663 . 1 1 55 55 TRP HZ3 H 1 7.083 0.03 . 1 . . . . 80 W HZ3 . 16426 1 664 . 1 1 55 55 TRP C C 13 176.46 0.4 . . . . . . 80 W CO . 16426 1 665 . 1 1 55 55 TRP CA C 13 61.572 0.4 . 1 . . . . 80 W CA . 16426 1 666 . 1 1 55 55 TRP CB C 13 27.954 0.4 . 1 . . . . 80 W CB . 16426 1 667 . 1 1 55 55 TRP CD1 C 13 126.285 0.4 . 1 . . . . 80 W CD1 . 16426 1 668 . 1 1 55 55 TRP CE3 C 13 121.61 0.4 . 1 . . . . 80 W CE3 . 16426 1 669 . 1 1 55 55 TRP CH2 C 13 123.598 0.4 . 1 . . . . 80 W CH2 . 16426 1 670 . 1 1 55 55 TRP CZ2 C 13 114.487 0.4 . 1 . . . . 80 W CZ2 . 16426 1 671 . 1 1 55 55 TRP CZ3 C 13 120.289 0.4 . 1 . . . . 80 W CZ3 . 16426 1 672 . 1 1 55 55 TRP N N 15 124.4 0.4 . 1 . . . . 80 W N . 16426 1 673 . 1 1 55 55 TRP NE1 N 15 135.302 0.4 . 1 . . . . 80 W NE1 . 16426 1 674 . 1 1 56 56 VAL H H 1 8.678 0.03 . 1 . . . . 81 V HN . 16426 1 675 . 1 1 56 56 VAL HA H 1 2.655 0.03 . 1 . . . . 81 V HA . 16426 1 676 . 1 1 56 56 VAL HB H 1 1.848 0.03 . 1 . . . . 81 V HB . 16426 1 677 . 1 1 56 56 VAL HG11 H 1 0.356 0.03 . . . . . . 81 V HG1* . 16426 1 678 . 1 1 56 56 VAL HG12 H 1 0.356 0.03 . . . . . . 81 V HG1* . 16426 1 679 . 1 1 56 56 VAL HG13 H 1 0.356 0.03 . . . . . . 81 V HG1* . 16426 1 680 . 1 1 56 56 VAL HG21 H 1 0.356 0.03 . . . . . . 81 V HG2* . 16426 1 681 . 1 1 56 56 VAL HG22 H 1 0.356 0.03 . . . . . . 81 V HG2* . 16426 1 682 . 1 1 56 56 VAL HG23 H 1 0.356 0.03 . . . . . . 81 V HG2* . 16426 1 683 . 1 1 56 56 VAL C C 13 178.273 0.4 . . . . . . 81 V CO . 16426 1 684 . 1 1 56 56 VAL CA C 13 66.853 0.4 . 1 . . . . 81 V CA . 16426 1 685 . 1 1 56 56 VAL CB C 13 31.096 0.4 . 1 . . . . 81 V CB . 16426 1 686 . 1 1 56 56 VAL CG1 C 13 22.143 0.4 . 2 . . . . 81 V CG1 . 16426 1 687 . 1 1 56 56 VAL CG2 C 13 23.125 0.4 . 2 . . . . 81 V CG2 . 16426 1 688 . 1 1 56 56 VAL N N 15 119.57 0.4 . 1 . . . . 81 V N . 16426 1 689 . 1 1 57 57 MET H H 1 8.836 0.03 . 1 . . . . 82 M HN . 16426 1 690 . 1 1 57 57 MET HA H 1 4.054 0.03 . 1 . . . . 82 M HA . 16426 1 691 . 1 1 57 57 MET HB2 H 1 2.563 0.03 . 2 . . . . 82 M HB2 . 16426 1 692 . 1 1 57 57 MET HB3 H 1 2.26 0.03 . 2 . . . . 82 M HB3 . 16426 1 693 . 1 1 57 57 MET HE1 H 1 1.821 0.03 . . . . . . 82 M HE* . 16426 1 694 . 1 1 57 57 MET HE2 H 1 1.821 0.03 . . . . . . 82 M HE* . 16426 1 695 . 1 1 57 57 MET HE3 H 1 1.821 0.03 . . . . . . 82 M HE* . 16426 1 696 . 1 1 57 57 MET HG2 H 1 2.075 0.03 . . . . . . 82 M HG* . 16426 1 697 . 1 1 57 57 MET HG3 H 1 2.075 0.03 . . . . . . 82 M HG* . 16426 1 698 . 1 1 57 57 MET C C 13 178.554 0.4 . . . . . . 82 M CO . 16426 1 699 . 1 1 57 57 MET CA C 13 59.265 0.4 . 1 . . . . 82 M CA . 16426 1 700 . 1 1 57 57 MET CB C 13 32.445 0.4 . 1 . . . . 82 M CB . 16426 1 701 . 1 1 57 57 MET CE C 13 16.832 0.4 . 1 . . . . 82 M CE . 16426 1 702 . 1 1 57 57 MET N N 15 117.626 0.4 . 1 . . . . 82 M N . 16426 1 703 . 1 1 58 58 TRP H H 1 8.155 0.03 . 1 . . . . 83 W HN . 16426 1 704 . 1 1 58 58 TRP HA H 1 4.127 0.03 . 1 . . . . 83 W HA . 16426 1 705 . 1 1 58 58 TRP HB2 H 1 4.03 0.03 . 2 . . . . 83 W HB2 . 16426 1 706 . 1 1 58 58 TRP HB3 H 1 3.496 0.03 . 2 . . . . 83 W HB3 . 16426 1 707 . 1 1 58 58 TRP HD1 H 1 7.344 0.03 . 1 . . . . 83 W HD1 . 16426 1 708 . 1 1 58 58 TRP HE1 H 1 10.239 0.03 . 1 . . . . 83 W HE1 . 16426 1 709 . 1 1 58 58 TRP HE3 H 1 7.65 0.03 . 1 . . . . 83 W HE3 . 16426 1 710 . 1 1 58 58 TRP HH2 H 1 7.199 0.03 . 1 . . . . 83 W HH2 . 16426 1 711 . 1 1 58 58 TRP HZ2 H 1 7.354 0.03 . 1 . . . . 83 W HZ2 . 16426 1 712 . 1 1 58 58 TRP C C 13 177.786 0.4 . . . . . . 83 W CO . 16426 1 713 . 1 1 58 58 TRP CA C 13 62.373 0.4 . 1 . . . . 83 W CA . 16426 1 714 . 1 1 58 58 TRP CB C 13 27.423 0.4 . 1 . . . . 83 W CB . 16426 1 715 . 1 1 58 58 TRP CD1 C 13 127.747 0.4 . 1 . . . . 83 W CD1 . 16426 1 716 . 1 1 58 58 TRP CE3 C 13 121.64 0.4 . 1 . . . . 83 W CE3 . 16426 1 717 . 1 1 58 58 TRP CH2 C 13 123.826 0.4 . 1 . . . . 83 W CH2 . 16426 1 718 . 1 1 58 58 TRP CZ2 C 13 114.539 0.4 . 1 . . . . 83 W CZ2 . 16426 1 719 . 1 1 58 58 TRP N N 15 121.567 0.4 . 1 . . . . 83 W N . 16426 1 720 . 1 1 58 58 TRP NE1 N 15 130.407 0.4 . 1 . . . . 83 W NE1 . 16426 1 721 . 1 1 59 59 ALA H H 1 8.49 0.03 . 1 . . . . 84 A HN . 16426 1 722 . 1 1 59 59 ALA HA H 1 3.013 0.03 . 1 . . . . 84 A HA . 16426 1 723 . 1 1 59 59 ALA HB1 H 1 1.174 0.03 . . . . . . 84 A HB* . 16426 1 724 . 1 1 59 59 ALA HB2 H 1 1.174 0.03 . . . . . . 84 A HB* . 16426 1 725 . 1 1 59 59 ALA HB3 H 1 1.174 0.03 . . . . . . 84 A HB* . 16426 1 726 . 1 1 59 59 ALA C C 13 179.576 0.4 . . . . . . 84 A CO . 16426 1 727 . 1 1 59 59 ALA CA C 13 54.942 0.4 . 1 . . . . 84 A CA . 16426 1 728 . 1 1 59 59 ALA CB C 13 17.957 0.4 . 1 . . . . 84 A CB . 16426 1 729 . 1 1 59 59 ALA N N 15 123.468 0.4 . 1 . . . . 84 A N . 16426 1 730 . 1 1 60 60 VAL H H 1 8.817 0.03 . 1 . . . . 85 V HN . 16426 1 731 . 1 1 60 60 VAL HA H 1 3.364 0.03 . 1 . . . . 85 V HA . 16426 1 732 . 1 1 60 60 VAL HB H 1 2.315 0.03 . 1 . . . . 85 V HB . 16426 1 733 . 1 1 60 60 VAL HG11 H 1 1.014 0.03 . . . . . . 85 V HG1* . 16426 1 734 . 1 1 60 60 VAL HG12 H 1 1.014 0.03 . . . . . . 85 V HG1* . 16426 1 735 . 1 1 60 60 VAL HG13 H 1 1.014 0.03 . . . . . . 85 V HG1* . 16426 1 736 . 1 1 60 60 VAL HG21 H 1 1.065 0.03 . . . . . . 85 V HG2* . 16426 1 737 . 1 1 60 60 VAL HG22 H 1 1.065 0.03 . . . . . . 85 V HG2* . 16426 1 738 . 1 1 60 60 VAL HG23 H 1 1.065 0.03 . . . . . . 85 V HG2* . 16426 1 739 . 1 1 60 60 VAL C C 13 178.625 0.4 . . . . . . 85 V CO . 16426 1 740 . 1 1 60 60 VAL CA C 13 66.519 0.4 . 1 . . . . 85 V CA . 16426 1 741 . 1 1 60 60 VAL CB C 13 31.712 0.4 . 1 . . . . 85 V CB . 16426 1 742 . 1 1 60 60 VAL CG1 C 13 23.539 0.4 . 2 . . . . 85 V CG1 . 16426 1 743 . 1 1 60 60 VAL CG2 C 13 20.786 0.4 . 2 . . . . 85 V CG2 . 16426 1 744 . 1 1 60 60 VAL N N 15 117.695 0.4 . 1 . . . . 85 V N . 16426 1 745 . 1 1 61 61 ASN H H 1 7.488 0.03 . 1 . . . . 86 N HN . 16426 1 746 . 1 1 61 61 ASN HA H 1 4.424 0.03 . 1 . . . . 86 N HA . 16426 1 747 . 1 1 61 61 ASN HB2 H 1 2.71 0.03 . . . . . . 86 N HB* . 16426 1 748 . 1 1 61 61 ASN HB3 H 1 2.71 0.03 . . . . . . 86 N HB* . 16426 1 749 . 1 1 61 61 ASN HD21 H 1 7.692 0.03 . 2 . . . . 86 N HD21 . 16426 1 750 . 1 1 61 61 ASN HD22 H 1 6.807 0.03 . 2 . . . . 86 N HD22 . 16426 1 751 . 1 1 61 61 ASN C C 13 177.261 0.4 . . . . . . 86 N CO . 16426 1 752 . 1 1 61 61 ASN CA C 13 55.829 0.4 . 1 . . . . 86 N CA . 16426 1 753 . 1 1 61 61 ASN CB C 13 39.031 0.4 . 1 . . . . 86 N CB . 16426 1 754 . 1 1 61 61 ASN N N 15 115.941 0.4 . 1 . . . . 86 N N . 16426 1 755 . 1 1 61 61 ASN ND2 N 15 114.083 0.4 . 1 . . . . 86 N ND2 . 16426 1 756 . 1 1 62 62 GLU H H 1 8.426 0.03 . 1 . . . . 87 E HN . 16426 1 757 . 1 1 62 62 GLU HA H 1 3.539 0.03 . 1 . . . . 87 E HA . 16426 1 758 . 1 1 62 62 GLU HB2 H 1 0.524 0.03 . 2 . . . . 87 E HB2 . 16426 1 759 . 1 1 62 62 GLU HB3 H 1 0.163 0.03 . 2 . . . . 87 E HB3 . 16426 1 760 . 1 1 62 62 GLU HG2 H 1 1.436 0.03 . 2 . . . . 87 E HG2 . 16426 1 761 . 1 1 62 62 GLU HG3 H 1 0.952 0.03 . 2 . . . . 87 E HG3 . 16426 1 762 . 1 1 62 62 GLU C C 13 178.255 0.4 . . . . . . 87 E CO . 16426 1 763 . 1 1 62 62 GLU CA C 13 58.492 0.4 . 1 . . . . 87 E CA . 16426 1 764 . 1 1 62 62 GLU CB C 13 28.557 0.4 . 1 . . . . 87 E CB . 16426 1 765 . 1 1 62 62 GLU CG C 13 33.894 0.4 . 1 . . . . 87 E CG . 16426 1 766 . 1 1 62 62 GLU N N 15 122.355 0.4 . 1 . . . . 87 E N . 16426 1 767 . 1 1 63 63 PHE H H 1 7.773 0.03 . 1 . . . . 88 F HN . 16426 1 768 . 1 1 63 63 PHE HA H 1 4.648 0.03 . 1 . . . . 88 F HA . 16426 1 769 . 1 1 63 63 PHE HB2 H 1 3.419 0.03 . 2 . . . . 88 F HB2 . 16426 1 770 . 1 1 63 63 PHE HB3 H 1 2.527 0.03 . 2 . . . . 88 F HB3 . 16426 1 771 . 1 1 63 63 PHE HD1 H 1 7.154 0.03 . . . . . . 88 F HD* . 16426 1 772 . 1 1 63 63 PHE HD2 H 1 7.154 0.03 . . . . . . 88 F HD* . 16426 1 773 . 1 1 63 63 PHE HE1 H 1 6.961 0.03 . . . . . . 88 F HE* . 16426 1 774 . 1 1 63 63 PHE HE2 H 1 6.961 0.03 . . . . . . 88 F HE* . 16426 1 775 . 1 1 63 63 PHE HZ H 1 7.294 0.03 . 1 . . . . 88 F HZ . 16426 1 776 . 1 1 63 63 PHE C C 13 174.466 0.4 . . . . . . 88 F CO . 16426 1 777 . 1 1 63 63 PHE CA C 13 56.578 0.4 . 1 . . . . 88 F CA . 16426 1 778 . 1 1 63 63 PHE CB C 13 38.464 0.4 . 1 . . . . 88 F CB . 16426 1 779 . 1 1 63 63 PHE CD1 C 13 131.359 0.4 . . . . . . 88 F CD* . 16426 1 780 . 1 1 63 63 PHE CD2 C 13 131.359 0.4 . . . . . . 88 F CD* . 16426 1 781 . 1 1 63 63 PHE CE1 C 13 129.955 0.4 . . . . . . 88 F CE* . 16426 1 782 . 1 1 63 63 PHE CE2 C 13 129.955 0.4 . . . . . . 88 F CE* . 16426 1 783 . 1 1 63 63 PHE CZ C 13 129.927 0.4 . 1 . . . . 88 F CZ . 16426 1 784 . 1 1 63 63 PHE N N 15 112.425 0.4 . 1 . . . . 88 F N . 16426 1 785 . 1 1 64 64 SER H H 1 7.38 0.03 . 1 . . . . 89 S HN . 16426 1 786 . 1 1 64 64 SER HA H 1 4.108 0.03 . 1 . . . . 89 S HA . 16426 1 787 . 1 1 64 64 SER HB2 H 1 3.994 0.03 . . . . . . 89 S HB* . 16426 1 788 . 1 1 64 64 SER HB3 H 1 3.994 0.03 . . . . . . 89 S HB* . 16426 1 789 . 1 1 64 64 SER C C 13 177.07 0.4 . . . . . . 89 S CO . 16426 1 790 . 1 1 64 64 SER CA C 13 58.4 0.4 . 1 . . . . 89 S CA . 16426 1 791 . 1 1 64 64 SER CB C 13 61.054 0.4 . 1 . . . . 89 S CB . 16426 1 792 . 1 1 64 64 SER N N 15 114.927 0.4 . 1 . . . . 89 S N . 16426 1 793 . 1 1 65 65 LEU H H 1 7.961 0.03 . 1 . . . . 90 L HN . 16426 1 794 . 1 1 65 65 LEU HA H 1 4.392 0.03 . 1 . . . . 90 L HA . 16426 1 795 . 1 1 65 65 LEU HB2 H 1 1.799 0.03 . 2 . . . . 90 L HB2 . 16426 1 796 . 1 1 65 65 LEU HB3 H 1 1.324 0.03 . 2 . . . . 90 L HB3 . 16426 1 797 . 1 1 65 65 LEU HD11 H 1 0.715 0.03 . . . . . . 90 L HD1* . 16426 1 798 . 1 1 65 65 LEU HD12 H 1 0.715 0.03 . . . . . . 90 L HD1* . 16426 1 799 . 1 1 65 65 LEU HD13 H 1 0.715 0.03 . . . . . . 90 L HD1* . 16426 1 800 . 1 1 65 65 LEU HD21 H 1 0.89 0.03 . . . . . . 90 L HD2* . 16426 1 801 . 1 1 65 65 LEU HD22 H 1 0.89 0.03 . . . . . . 90 L HD2* . 16426 1 802 . 1 1 65 65 LEU HD23 H 1 0.89 0.03 . . . . . . 90 L HD2* . 16426 1 803 . 1 1 65 65 LEU HG H 1 1.796 0.03 . 1 . . . . 90 L HG . 16426 1 804 . 1 1 65 65 LEU C C 13 177.274 0.4 . . . . . . 90 L CO . 16426 1 805 . 1 1 65 65 LEU CA C 13 54.155 0.4 . 1 . . . . 90 L CA . 16426 1 806 . 1 1 65 65 LEU CB C 13 41.807 0.4 . 1 . . . . 90 L CB . 16426 1 807 . 1 1 65 65 LEU CD1 C 13 24.759 0.4 . 2 . . . . 90 L CD1 . 16426 1 808 . 1 1 65 65 LEU CD2 C 13 22.587 0.4 . 2 . . . . 90 L CD2 . 16426 1 809 . 1 1 65 65 LEU CG C 13 26.372 0.4 . 1 . . . . 90 L CG . 16426 1 810 . 1 1 65 65 LEU N N 15 116.675 0.4 . 1 . . . . 90 L N . 16426 1 811 . 1 1 66 66 LYS H H 1 8.543 0.03 . 1 . . . . 91 K HN . 16426 1 812 . 1 1 66 66 LYS HA H 1 4.612 0.03 . 1 . . . . 91 K HA . 16426 1 813 . 1 1 66 66 LYS HB2 H 1 1.774 0.03 . . . . . . 91 K HB* . 16426 1 814 . 1 1 66 66 LYS HB3 H 1 1.774 0.03 . . . . . . 91 K HB* . 16426 1 815 . 1 1 66 66 LYS HD2 H 1 1.635 0.03 . . . . . . 91 K HD* . 16426 1 816 . 1 1 66 66 LYS HD3 H 1 1.635 0.03 . . . . . . 91 K HD* . 16426 1 817 . 1 1 66 66 LYS HE2 H 1 2.984 0.03 . . . . . . 91 K HE* . 16426 1 818 . 1 1 66 66 LYS HE3 H 1 2.984 0.03 . . . . . . 91 K HE* . 16426 1 819 . 1 1 66 66 LYS HG2 H 1 1.447 0.03 . . . . . . 91 K HG* . 16426 1 820 . 1 1 66 66 LYS HG3 H 1 1.447 0.03 . . . . . . 91 K HG* . 16426 1 821 . 1 1 66 66 LYS C C 13 176.918 0.4 . . . . . . 91 K CO . 16426 1 822 . 1 1 66 66 LYS CA C 13 55.188 0.4 . 1 . . . . 91 K CA . 16426 1 823 . 1 1 66 66 LYS CB C 13 34.484 0.4 . 1 . . . . 91 K CB . 16426 1 824 . 1 1 66 66 LYS CD C 13 28.809 0.4 . 1 . . . . 91 K CD . 16426 1 825 . 1 1 66 66 LYS CE C 13 42.247 0.4 . 1 . . . . 91 K CE . 16426 1 826 . 1 1 66 66 LYS CG C 13 24.65 0.4 . 1 . . . . 91 K CG . 16426 1 827 . 1 1 66 66 LYS N N 15 122.928 0.4 . 1 . . . . 91 K N . 16426 1 828 . 1 1 67 67 GLY H H 1 8.468 0.03 . 1 . . . . 92 G HN . 16426 1 829 . 1 1 67 67 GLY HA2 H 1 3.972 0.03 . 2 . . . . 92 G HA2 . 16426 1 830 . 1 1 67 67 GLY HA3 H 1 3.672 0.03 . 2 . . . . 92 G HA3 . 16426 1 831 . 1 1 67 67 GLY C C 13 174.678 0.4 . . . . . . 92 G CO . 16426 1 832 . 1 1 67 67 GLY CA C 13 45.883 0.4 . 1 . . . . 92 G CA . 16426 1 833 . 1 1 67 67 GLY N N 15 108.283 0.4 . 1 . . . . 92 G N . 16426 1 834 . 1 1 68 68 VAL H H 1 8.101 0.03 . 1 . . . . 93 V HN . 16426 1 835 . 1 1 68 68 VAL HA H 1 3.613 0.03 . 1 . . . . 93 V HA . 16426 1 836 . 1 1 68 68 VAL HB H 1 1.721 0.03 . 1 . . . . 93 V HB . 16426 1 837 . 1 1 68 68 VAL HG11 H 1 0.569 0.03 . . . . . . 93 V HG1* . 16426 1 838 . 1 1 68 68 VAL HG12 H 1 0.569 0.03 . . . . . . 93 V HG1* . 16426 1 839 . 1 1 68 68 VAL HG13 H 1 0.569 0.03 . . . . . . 93 V HG1* . 16426 1 840 . 1 1 68 68 VAL HG21 H 1 0.25 0.03 . . . . . . 93 V HG2* . 16426 1 841 . 1 1 68 68 VAL HG22 H 1 0.25 0.03 . . . . . . 93 V HG2* . 16426 1 842 . 1 1 68 68 VAL HG23 H 1 0.25 0.03 . . . . . . 93 V HG2* . 16426 1 843 . 1 1 68 68 VAL C C 13 174.72 0.4 . . . . . . 93 V CO . 16426 1 844 . 1 1 68 68 VAL CA C 13 63.666 0.4 . 1 . . . . 93 V CA . 16426 1 845 . 1 1 68 68 VAL CB C 13 31.363 0.4 . 1 . . . . 93 V CB . 16426 1 846 . 1 1 68 68 VAL CG1 C 13 23.544 0.4 . 2 . . . . 93 V CG1 . 16426 1 847 . 1 1 68 68 VAL CG2 C 13 20.751 0.4 . 2 . . . . 93 V CG2 . 16426 1 848 . 1 1 68 68 VAL N N 15 120.706 0.4 . 1 . . . . 93 V N . 16426 1 849 . 1 1 69 69 ASP H H 1 8.972 0.03 . 1 . . . . 94 D HN . 16426 1 850 . 1 1 69 69 ASP HA H 1 4.787 0.03 . 1 . . . . 94 D HA . 16426 1 851 . 1 1 69 69 ASP HB2 H 1 2.959 0.03 . 2 . . . . 94 D HB2 . 16426 1 852 . 1 1 69 69 ASP HB3 H 1 2.564 0.03 . 2 . . . . 94 D HB3 . 16426 1 853 . 1 1 69 69 ASP C C 13 177.458 0.4 . . . . . . 94 D CO . 16426 1 854 . 1 1 69 69 ASP CA C 13 51.844 0.4 . 1 . . . . 94 D CA . 16426 1 855 . 1 1 69 69 ASP CB C 13 41.018 0.4 . 1 . . . . 94 D CB . 16426 1 856 . 1 1 69 69 ASP N N 15 128.337 0.4 . 1 . . . . 94 D N . 16426 1 857 . 1 1 70 70 PHE H H 1 8.502 0.03 . 1 . . . . 95 F HN . 16426 1 858 . 1 1 70 70 PHE HA H 1 4.153 0.03 . 1 . . . . 95 F HA . 16426 1 859 . 1 1 70 70 PHE HB2 H 1 3.212 0.03 . 2 . . . . 95 F HB2 . 16426 1 860 . 1 1 70 70 PHE HB3 H 1 3.042 0.03 . 2 . . . . 95 F HB3 . 16426 1 861 . 1 1 70 70 PHE HD1 H 1 7.292 0.03 . . . . . . 95 F HD* . 16426 1 862 . 1 1 70 70 PHE HD2 H 1 7.292 0.03 . . . . . . 95 F HD* . 16426 1 863 . 1 1 70 70 PHE HZ H 1 7.294 0.03 . 1 . . . . 95 F HZ . 16426 1 864 . 1 1 70 70 PHE C C 13 178.638 0.4 . . . . . . 95 F CO . 16426 1 865 . 1 1 70 70 PHE CA C 13 61.659 0.4 . 1 . . . . 95 F CA . 16426 1 866 . 1 1 70 70 PHE CB C 13 38.383 0.4 . 1 . . . . 95 F CB . 16426 1 867 . 1 1 70 70 PHE CD1 C 13 131.124 0.4 . . . . . . 95 F CD* . 16426 1 868 . 1 1 70 70 PHE CD2 C 13 131.124 0.4 . . . . . . 95 F CD* . 16426 1 869 . 1 1 70 70 PHE CZ C 13 129.927 0.4 . 1 . . . . 95 F CZ . 16426 1 870 . 1 1 70 70 PHE N N 15 123.783 0.4 . 1 . . . . 95 F N . 16426 1 871 . 1 1 71 71 GLN H H 1 8.542 0.03 . 1 . . . . 96 Q HN . 16426 1 872 . 1 1 71 71 GLN HA H 1 4.243 0.03 . 1 . . . . 96 Q HA . 16426 1 873 . 1 1 71 71 GLN HB2 H 1 2.216 0.03 . . . . . . 96 Q HB* . 16426 1 874 . 1 1 71 71 GLN HB3 H 1 2.216 0.03 . . . . . . 96 Q HB* . 16426 1 875 . 1 1 71 71 GLN HE21 H 1 7.724 0.03 . 2 . . . . 96 Q HE21 . 16426 1 876 . 1 1 71 71 GLN HE22 H 1 6.852 0.03 . 2 . . . . 96 Q HE22 . 16426 1 877 . 1 1 71 71 GLN HG2 H 1 2.464 0.03 . . . . . . 96 Q HG* . 16426 1 878 . 1 1 71 71 GLN HG3 H 1 2.464 0.03 . . . . . . 96 Q HG* . 16426 1 879 . 1 1 71 71 GLN C C 13 178.776 0.4 . . . . . . 96 Q CO . 16426 1 880 . 1 1 71 71 GLN CA C 13 58.304 0.4 . 1 . . . . 96 Q CA . 16426 1 881 . 1 1 71 71 GLN CB C 13 28.271 0.4 . 1 . . . . 96 Q CB . 16426 1 882 . 1 1 71 71 GLN CG C 13 34.291 0.4 . 1 . . . . 96 Q CG . 16426 1 883 . 1 1 71 71 GLN N N 15 118.455 0.4 . 1 . . . . 96 Q N . 16426 1 884 . 1 1 71 71 GLN NE2 N 15 112.403 0.4 . 1 . . . . 96 Q NE2 . 16426 1 885 . 1 1 72 72 LYS H H 1 7.526 0.03 . 1 . . . . 97 K HN . 16426 1 886 . 1 1 72 72 LYS HA H 1 3.974 0.03 . 1 . . . . 97 K HA . 16426 1 887 . 1 1 72 72 LYS HB2 H 1 1.809 0.03 . . . . . . 97 K HB* . 16426 1 888 . 1 1 72 72 LYS HB3 H 1 1.809 0.03 . . . . . . 97 K HB* . 16426 1 889 . 1 1 72 72 LYS HD2 H 1 1.612 0.03 . . . . . . 97 K HD* . 16426 1 890 . 1 1 72 72 LYS HD3 H 1 1.612 0.03 . . . . . . 97 K HD* . 16426 1 891 . 1 1 72 72 LYS HE2 H 1 2.966 0.03 . . . . . . 97 K HE* . 16426 1 892 . 1 1 72 72 LYS HE3 H 1 2.966 0.03 . . . . . . 97 K HE* . 16426 1 893 . 1 1 72 72 LYS HG2 H 1 1.318 0.03 . . . . . . 97 K HG* . 16426 1 894 . 1 1 72 72 LYS HG3 H 1 1.318 0.03 . . . . . . 97 K HG* . 16426 1 895 . 1 1 72 72 LYS C C 13 175.98 0.4 . . . . . . 97 K CO . 16426 1 896 . 1 1 72 72 LYS CA C 13 57.562 0.4 . 1 . . . . 97 K CA . 16426 1 897 . 1 1 72 72 LYS CB C 13 32.223 0.4 . 1 . . . . 97 K CB . 16426 1 898 . 1 1 72 72 LYS CD C 13 28.962 0.4 . 1 . . . . 97 K CD . 16426 1 899 . 1 1 72 72 LYS CE C 13 42.329 0.4 . 1 . . . . 97 K CE . 16426 1 900 . 1 1 72 72 LYS CG C 13 25.839 0.4 . 1 . . . . 97 K CG . 16426 1 901 . 1 1 72 72 LYS N N 15 116.893 0.4 . 1 . . . . 97 K N . 16426 1 902 . 1 1 73 73 PHE H H 1 7.265 0.03 . 1 . . . . 98 F HN . 16426 1 903 . 1 1 73 73 PHE HA H 1 4.391 0.03 . 1 . . . . 98 F HA . 16426 1 904 . 1 1 73 73 PHE HB2 H 1 3.671 0.03 . 2 . . . . 98 F HB2 . 16426 1 905 . 1 1 73 73 PHE HB3 H 1 2.749 0.03 . 2 . . . . 98 F HB3 . 16426 1 906 . 1 1 73 73 PHE HD1 H 1 7.138 0.03 . . . . . . 98 F HD* . 16426 1 907 . 1 1 73 73 PHE HD2 H 1 7.138 0.03 . . . . . . 98 F HD* . 16426 1 908 . 1 1 73 73 PHE HE1 H 1 6.976 0.03 . . . . . . 98 F HE* . 16426 1 909 . 1 1 73 73 PHE HE2 H 1 6.976 0.03 . . . . . . 98 F HE* . 16426 1 910 . 1 1 73 73 PHE HZ H 1 6.625 0.03 . 1 . . . . 98 F HZ . 16426 1 911 . 1 1 73 73 PHE C C 13 175.01 0.4 . . . . . . 98 F CO . 16426 1 912 . 1 1 73 73 PHE CA C 13 58.007 0.4 . 1 . . . . 98 F CA . 16426 1 913 . 1 1 73 73 PHE CB C 13 39.218 0.4 . 1 . . . . 98 F CB . 16426 1 914 . 1 1 73 73 PHE CD1 C 13 131.386 0.4 . . . . . . 98 F CD* . 16426 1 915 . 1 1 73 73 PHE CD2 C 13 131.386 0.4 . . . . . . 98 F CD* . 16426 1 916 . 1 1 73 73 PHE CE1 C 13 131.055 0.4 . . . . . . 98 F CE* . 16426 1 917 . 1 1 73 73 PHE CE2 C 13 131.055 0.4 . . . . . . 98 F CE* . 16426 1 918 . 1 1 73 73 PHE CZ C 13 128.972 0.4 . 1 . . . . 98 F CZ . 16426 1 919 . 1 1 73 73 PHE N N 15 113.639 0.4 . 1 . . . . 98 F N . 16426 1 920 . 1 1 74 74 CYS H H 1 7.188 0.03 . 1 . . . . 99 C HN . 16426 1 921 . 1 1 74 74 CYS HA H 1 4.72 0.03 . 1 . . . . 99 C HA . 16426 1 922 . 1 1 74 74 CYS HB2 H 1 3.056 0.03 . 2 . . . . 99 C HB2 . 16426 1 923 . 1 1 74 74 CYS HB3 H 1 2.854 0.03 . 2 . . . . 99 C HB3 . 16426 1 924 . 1 1 74 74 CYS C C 13 172.776 0.4 . . . . . . 99 C CO . 16426 1 925 . 1 1 74 74 CYS CA C 13 59.116 0.4 . 1 . . . . 99 C CA . 16426 1 926 . 1 1 74 74 CYS CB C 13 25.51 0.4 . 1 . . . . 99 C CB . 16426 1 927 . 1 1 74 74 CYS N N 15 119.75 0.4 . 1 . . . . 99 C N . 16426 1 928 . 1 1 75 75 MET H H 1 8.434 0.03 . 1 . . . . 100 M HN . 16426 1 929 . 1 1 75 75 MET HA H 1 4.758 0.03 . 1 . . . . 100 M HA . 16426 1 930 . 1 1 75 75 MET HB2 H 1 2.347 0.03 . 2 . . . . 100 M HB2 . 16426 1 931 . 1 1 75 75 MET HB3 H 1 2.065 0.03 . 2 . . . . 100 M HB3 . 16426 1 932 . 1 1 75 75 MET HE1 H 1 1.995 0.03 . . . . . . 100 M HE* . 16426 1 933 . 1 1 75 75 MET HE2 H 1 1.995 0.03 . . . . . . 100 M HE* . 16426 1 934 . 1 1 75 75 MET HE3 H 1 1.995 0.03 . . . . . . 100 M HE* . 16426 1 935 . 1 1 75 75 MET HG2 H 1 2.8 0.03 . 2 . . . . 100 M HG2 . 16426 1 936 . 1 1 75 75 MET HG3 H 1 2.199 0.03 . 2 . . . . 100 M HG3 . 16426 1 937 . 1 1 75 75 MET C C 13 172.302 0.4 . . . . . . 100 M CO . 16426 1 938 . 1 1 75 75 MET CA C 13 54.441 0.4 . 1 . . . . 100 M CA . 16426 1 939 . 1 1 75 75 MET CB C 13 35.239 0.4 . 1 . . . . 100 M CB . 16426 1 940 . 1 1 75 75 MET CE C 13 17.695 0.4 . 1 . . . . 100 M CE . 16426 1 941 . 1 1 75 75 MET CG C 13 30.514 0.4 . 1 . . . . 100 M CG . 16426 1 942 . 1 1 75 75 MET N N 15 123.62 0.4 . 1 . . . . 100 M N . 16426 1 943 . 1 1 76 76 SER H H 1 8.507 0.03 . 1 . . . . 101 S HN . 16426 1 944 . 1 1 76 76 SER HA H 1 4.517 0.03 . 1 . . . . 101 S HA . 16426 1 945 . 1 1 76 76 SER HB2 H 1 4.194 0.03 . . . . . . 101 S HB* . 16426 1 946 . 1 1 76 76 SER HB3 H 1 4.194 0.03 . . . . . . 101 S HB* . 16426 1 947 . 1 1 76 76 SER C C 13 174.994 0.4 . . . . . . 101 S CO . 16426 1 948 . 1 1 76 76 SER CA C 13 57.856 0.4 . 1 . . . . 101 S CA . 16426 1 949 . 1 1 76 76 SER CB C 13 64.81 0.4 . 1 . . . . 101 S CB . 16426 1 950 . 1 1 76 76 SER N N 15 112.777 0.4 . 1 . . . . 101 S N . 16426 1 951 . 1 1 77 77 GLY H H 1 8.838 0.03 . 1 . . . . 102 G HN . 16426 1 952 . 1 1 77 77 GLY HA2 H 1 4.649 0.03 . 2 . . . . 102 G HA2 . 16426 1 953 . 1 1 77 77 GLY HA3 H 1 3.701 0.03 . 2 . . . . 102 G HA3 . 16426 1 954 . 1 1 77 77 GLY C C 13 176.096 0.4 . . . . . . 102 G CO . 16426 1 955 . 1 1 77 77 GLY CA C 13 47.512 0.4 . 1 . . . . 102 G CA . 16426 1 956 . 1 1 77 77 GLY N N 15 107.927 0.4 . 1 . . . . 102 G N . 16426 1 957 . 1 1 78 78 ALA H H 1 8.422 0.03 . 1 . . . . 103 A HN . 16426 1 958 . 1 1 78 78 ALA HA H 1 3.867 0.03 . 1 . . . . 103 A HA . 16426 1 959 . 1 1 78 78 ALA HB1 H 1 1.458 0.03 . . . . . . 103 A HB* . 16426 1 960 . 1 1 78 78 ALA HB2 H 1 1.458 0.03 . . . . . . 103 A HB* . 16426 1 961 . 1 1 78 78 ALA HB3 H 1 1.458 0.03 . . . . . . 103 A HB* . 16426 1 962 . 1 1 78 78 ALA C C 13 180.483 0.4 . . . . . . 103 A CO . 16426 1 963 . 1 1 78 78 ALA CA C 13 55.355 0.4 . 1 . . . . 103 A CA . 16426 1 964 . 1 1 78 78 ALA CB C 13 17.758 0.4 . 1 . . . . 103 A CB . 16426 1 965 . 1 1 78 78 ALA N N 15 122.989 0.4 . 1 . . . . 103 A N . 16426 1 966 . 1 1 79 79 ALA H H 1 7.602 0.03 . 1 . . . . 104 A HN . 16426 1 967 . 1 1 79 79 ALA HA H 1 4.057 0.03 . 1 . . . . 104 A HA . 16426 1 968 . 1 1 79 79 ALA HB1 H 1 1.485 0.03 . . . . . . 104 A HB* . 16426 1 969 . 1 1 79 79 ALA HB2 H 1 1.485 0.03 . . . . . . 104 A HB* . 16426 1 970 . 1 1 79 79 ALA HB3 H 1 1.485 0.03 . . . . . . 104 A HB* . 16426 1 971 . 1 1 79 79 ALA C C 13 180.24 0.4 . . . . . . 104 A CO . 16426 1 972 . 1 1 79 79 ALA CA C 13 54.704 0.4 . 1 . . . . 104 A CA . 16426 1 973 . 1 1 79 79 ALA CB C 13 18.515 0.4 . 1 . . . . 104 A CB . 16426 1 974 . 1 1 79 79 ALA N N 15 121.225 0.4 . 1 . . . . 104 A N . 16426 1 975 . 1 1 80 80 LEU H H 1 8.314 0.03 . 1 . . . . 105 L HN . 16426 1 976 . 1 1 80 80 LEU HA H 1 4.307 0.03 . 1 . . . . 105 L HA . 16426 1 977 . 1 1 80 80 LEU HB2 H 1 2.094 0.03 . 2 . . . . 105 L HB2 . 16426 1 978 . 1 1 80 80 LEU HB3 H 1 1.753 0.03 . 2 . . . . 105 L HB3 . 16426 1 979 . 1 1 80 80 LEU HD11 H 1 1.381 0.03 . . . . . . 105 L HD1* . 16426 1 980 . 1 1 80 80 LEU HD12 H 1 1.381 0.03 . . . . . . 105 L HD1* . 16426 1 981 . 1 1 80 80 LEU HD13 H 1 1.381 0.03 . . . . . . 105 L HD1* . 16426 1 982 . 1 1 80 80 LEU HD21 H 1 1.259 0.03 . . . . . . 105 L HD2* . 16426 1 983 . 1 1 80 80 LEU HD22 H 1 1.259 0.03 . . . . . . 105 L HD2* . 16426 1 984 . 1 1 80 80 LEU HD23 H 1 1.259 0.03 . . . . . . 105 L HD2* . 16426 1 985 . 1 1 80 80 LEU HG H 1 1.889 0.03 . 1 . . . . 105 L HG . 16426 1 986 . 1 1 80 80 LEU C C 13 179.3 0.4 . . . . . . 105 L CO . 16426 1 987 . 1 1 80 80 LEU CA C 13 58.272 0.4 . 1 . . . . 105 L CA . 16426 1 988 . 1 1 80 80 LEU CB C 13 43.859 0.4 . 1 . . . . 105 L CB . 16426 1 989 . 1 1 80 80 LEU CD1 C 13 25.08 0.4 . 2 . . . . 105 L CD1 . 16426 1 990 . 1 1 80 80 LEU CD2 C 13 27.648 0.4 . 2 . . . . 105 L CD2 . 16426 1 991 . 1 1 80 80 LEU CG C 13 26.781 0.4 . 1 . . . . 105 L CG . 16426 1 992 . 1 1 80 80 LEU N N 15 120.827 0.4 . 1 . . . . 105 L N . 16426 1 993 . 1 1 81 81 CYS H H 1 8.237 0.03 . 1 . . . . 106 C HN . 16426 1 994 . 1 1 81 81 CYS HA H 1 3.951 0.03 . 1 . . . . 106 C HA . 16426 1 995 . 1 1 81 81 CYS HB2 H 1 2.664 0.03 . . . . . . 106 C HB* . 16426 1 996 . 1 1 81 81 CYS HB3 H 1 2.664 0.03 . . . . . . 106 C HB* . 16426 1 997 . 1 1 81 81 CYS C C 13 175.325 0.4 . . . . . . 106 C CO . 16426 1 998 . 1 1 81 81 CYS CA C 13 62.927 0.4 . 1 . . . . 106 C CA . 16426 1 999 . 1 1 81 81 CYS CB C 13 27.251 0.4 . 1 . . . . 106 C CB . 16426 1 1000 . 1 1 81 81 CYS N N 15 112.565 0.4 . 1 . . . . 106 C N . 16426 1 1001 . 1 1 82 82 ALA H H 1 7.346 0.03 . 1 . . . . 107 A HN . 16426 1 1002 . 1 1 82 82 ALA HA H 1 4.361 0.03 . 1 . . . . 107 A HA . 16426 1 1003 . 1 1 82 82 ALA HB1 H 1 1.465 0.03 . . . . . . 107 A HB* . 16426 1 1004 . 1 1 82 82 ALA HB2 H 1 1.465 0.03 . . . . . . 107 A HB* . 16426 1 1005 . 1 1 82 82 ALA HB3 H 1 1.465 0.03 . . . . . . 107 A HB* . 16426 1 1006 . 1 1 82 82 ALA C C 13 178.183 0.4 . . . . . . 107 A CO . 16426 1 1007 . 1 1 82 82 ALA CA C 13 52.226 0.4 . 1 . . . . 107 A CA . 16426 1 1008 . 1 1 82 82 ALA CB C 13 19.141 0.4 . 1 . . . . 107 A CB . 16426 1 1009 . 1 1 82 82 ALA N N 15 119.69 0.4 . 1 . . . . 107 A N . 16426 1 1010 . 1 1 83 83 LEU H H 1 7.318 0.03 . 1 . . . . 108 L HN . 16426 1 1011 . 1 1 83 83 LEU HA H 1 4.152 0.03 . 1 . . . . 108 L HA . 16426 1 1012 . 1 1 83 83 LEU HB2 H 1 2.208 0.03 . 2 . . . . 108 L HB2 . 16426 1 1013 . 1 1 83 83 LEU HB3 H 1 1.474 0.03 . 2 . . . . 108 L HB3 . 16426 1 1014 . 1 1 83 83 LEU HD11 H 1 1.044 0.03 . . . . . . 108 L HD1* . 16426 1 1015 . 1 1 83 83 LEU HD12 H 1 1.044 0.03 . . . . . . 108 L HD1* . 16426 1 1016 . 1 1 83 83 LEU HD13 H 1 1.044 0.03 . . . . . . 108 L HD1* . 16426 1 1017 . 1 1 83 83 LEU HD21 H 1 0.854 0.03 . . . . . . 108 L HD2* . 16426 1 1018 . 1 1 83 83 LEU HD22 H 1 0.854 0.03 . . . . . . 108 L HD2* . 16426 1 1019 . 1 1 83 83 LEU HD23 H 1 0.854 0.03 . . . . . . 108 L HD2* . 16426 1 1020 . 1 1 83 83 LEU HG H 1 2.304 0.03 . 1 . . . . 108 L HG . 16426 1 1021 . 1 1 83 83 LEU C C 13 179.168 0.4 . . . . . . 108 L CO . 16426 1 1022 . 1 1 83 83 LEU CA C 13 56.891 0.4 . 1 . . . . 108 L CA . 16426 1 1023 . 1 1 83 83 LEU CB C 13 43.605 0.4 . 1 . . . . 108 L CB . 16426 1 1024 . 1 1 83 83 LEU CD1 C 13 27.255 0.4 . 2 . . . . 108 L CD1 . 16426 1 1025 . 1 1 83 83 LEU CD2 C 13 22.899 0.4 . 2 . . . . 108 L CD2 . 16426 1 1026 . 1 1 83 83 LEU CG C 13 26.305 0.4 . 1 . . . . 108 L CG . 16426 1 1027 . 1 1 83 83 LEU N N 15 119.25 0.4 . 1 . . . . 108 L N . 16426 1 1028 . 1 1 84 84 GLY H H 1 7.929 0.03 . 1 . . . . 109 G HN . 16426 1 1029 . 1 1 84 84 GLY HA2 H 1 2.528 0.03 . . . . . . 109 G HA* . 16426 1 1030 . 1 1 84 84 GLY HA3 H 1 2.528 0.03 . . . . . . 109 G HA* . 16426 1 1031 . 1 1 84 84 GLY C C 13 172.939 0.4 . . . . . . 109 G CO . 16426 1 1032 . 1 1 84 84 GLY CA C 13 44.182 0.4 . 1 . . . . 109 G CA . 16426 1 1033 . 1 1 84 84 GLY N N 15 105.777 0.4 . 1 . . . . 109 G N . 16426 1 1034 . 1 1 85 85 LYS H H 1 8.115 0.03 . 1 . . . . 110 K HN . 16426 1 1035 . 1 1 85 85 LYS HA H 1 2.17 0.03 . 1 . . . . 110 K HA . 16426 1 1036 . 1 1 85 85 LYS HB2 H 1 1.229 0.03 . 2 . . . . 110 K HB2 . 16426 1 1037 . 1 1 85 85 LYS HB3 H 1 0.976 0.03 . 2 . . . . 110 K HB3 . 16426 1 1038 . 1 1 85 85 LYS HD2 H 1 1.293 0.03 . 2 . . . . 110 K HD2 . 16426 1 1039 . 1 1 85 85 LYS HD3 H 1 1.212 0.03 . 2 . . . . 110 K HD3 . 16426 1 1040 . 1 1 85 85 LYS HE2 H 1 2.632 0.03 . 2 . . . . 110 K HE2 . 16426 1 1041 . 1 1 85 85 LYS HE3 H 1 2.486 0.03 . 2 . . . . 110 K HE3 . 16426 1 1042 . 1 1 85 85 LYS HG2 H 1 0.614 0.03 . 2 . . . . 110 K HG2 . 16426 1 1043 . 1 1 85 85 LYS HG3 H 1 -0.361 0.03 . 2 . . . . 110 K HG3 . 16426 1 1044 . 1 1 85 85 LYS C C 13 177.237 0.4 . . . . . . 110 K CO . 16426 1 1045 . 1 1 85 85 LYS CA C 13 60.447 0.4 . 1 . . . . 110 K CA . 16426 1 1046 . 1 1 85 85 LYS CB C 13 33.098 0.4 . 1 . . . . 110 K CB . 16426 1 1047 . 1 1 85 85 LYS CD C 13 29.624 0.4 . 1 . . . . 110 K CD . 16426 1 1048 . 1 1 85 85 LYS CE C 13 42.376 0.4 . 1 . . . . 110 K CE . 16426 1 1049 . 1 1 85 85 LYS CG C 13 24.664 0.4 . 1 . . . . 110 K CG . 16426 1 1050 . 1 1 85 85 LYS N N 15 121.337 0.4 . 1 . . . . 110 K N . 16426 1 1051 . 1 1 86 86 GLU H H 1 8.403 0.03 . 1 . . . . 111 E HN . 16426 1 1052 . 1 1 86 86 GLU HA H 1 3.721 0.03 . 1 . . . . 111 E HA . 16426 1 1053 . 1 1 86 86 GLU HB2 H 1 1.952 0.03 . . . . . . 111 E HB* . 16426 1 1054 . 1 1 86 86 GLU HB3 H 1 1.952 0.03 . . . . . . 111 E HB* . 16426 1 1055 . 1 1 86 86 GLU HG2 H 1 2.308 0.03 . 2 . . . . 111 E HG2 . 16426 1 1056 . 1 1 86 86 GLU HG3 H 1 2.201 0.03 . 2 . . . . 111 E HG3 . 16426 1 1057 . 1 1 86 86 GLU C C 13 179.419 0.4 . . . . . . 111 E CO . 16426 1 1058 . 1 1 86 86 GLU CA C 13 60.576 0.4 . 1 . . . . 111 E CA . 16426 1 1059 . 1 1 86 86 GLU CB C 13 28.603 0.4 . 1 . . . . 111 E CB . 16426 1 1060 . 1 1 86 86 GLU CG C 13 36.928 0.4 . 1 . . . . 111 E CG . 16426 1 1061 . 1 1 86 86 GLU N N 15 114.971 0.4 . 1 . . . . 111 E N . 16426 1 1062 . 1 1 87 87 CYS H H 1 7.888 0.03 . 1 . . . . 112 C HN . 16426 1 1063 . 1 1 87 87 CYS HA H 1 4.126 0.03 . 1 . . . . 112 C HA . 16426 1 1064 . 1 1 87 87 CYS HB2 H 1 2.902 0.03 . 2 . . . . 112 C HB2 . 16426 1 1065 . 1 1 87 87 CYS HB3 H 1 2.832 0.03 . 2 . . . . 112 C HB3 . 16426 1 1066 . 1 1 87 87 CYS C C 13 177.188 0.4 . . . . . . 112 C CO . 16426 1 1067 . 1 1 87 87 CYS CA C 13 62.206 0.4 . 1 . . . . 112 C CA . 16426 1 1068 . 1 1 87 87 CYS CB C 13 27.203 0.4 . 1 . . . . 112 C CB . 16426 1 1069 . 1 1 87 87 CYS N N 15 116.735 0.4 . 1 . . . . 112 C N . 16426 1 1070 . 1 1 88 88 PHE H H 1 8.44 0.03 . 1 . . . . 113 F HN . 16426 1 1071 . 1 1 88 88 PHE HA H 1 3.947 0.03 . 1 . . . . 113 F HA . 16426 1 1072 . 1 1 88 88 PHE HB2 H 1 3.055 0.03 . . . . . . 113 F HB* . 16426 1 1073 . 1 1 88 88 PHE HB3 H 1 3.055 0.03 . . . . . . 113 F HB* . 16426 1 1074 . 1 1 88 88 PHE HD1 H 1 7.268 0.03 . . . . . . 113 F HD* . 16426 1 1075 . 1 1 88 88 PHE HD2 H 1 7.268 0.03 . . . . . . 113 F HD* . 16426 1 1076 . 1 1 88 88 PHE HE1 H 1 7.775 0.03 . . . . . . 113 F HE* . 16426 1 1077 . 1 1 88 88 PHE HE2 H 1 7.775 0.03 . . . . . . 113 F HE* . 16426 1 1078 . 1 1 88 88 PHE HZ H 1 7.578 0.03 . 1 . . . . 113 F HZ . 16426 1 1079 . 1 1 88 88 PHE C C 13 177.452 0.4 . . . . . . 113 F CO . 16426 1 1080 . 1 1 88 88 PHE CA C 13 61.831 0.4 . 1 . . . . 113 F CA . 16426 1 1081 . 1 1 88 88 PHE CB C 13 39.882 0.4 . 1 . . . . 113 F CB . 16426 1 1082 . 1 1 88 88 PHE CD1 C 13 132.671 0.4 . . . . . . 113 F CD* . 16426 1 1083 . 1 1 88 88 PHE CD2 C 13 132.671 0.4 . . . . . . 113 F CD* . 16426 1 1084 . 1 1 88 88 PHE CE1 C 13 131.236 0.4 . . . . . . 113 F CE* . 16426 1 1085 . 1 1 88 88 PHE CE2 C 13 131.236 0.4 . . . . . . 113 F CE* . 16426 1 1086 . 1 1 88 88 PHE CZ C 13 128.85 0.4 . 1 . . . . 113 F CZ . 16426 1 1087 . 1 1 88 88 PHE N N 15 122.463 0.4 . 1 . . . . 113 F N . 16426 1 1088 . 1 1 89 89 LEU H H 1 8.488 0.03 . 1 . . . . 114 L HN . 16426 1 1089 . 1 1 89 89 LEU HA H 1 3.939 0.03 . 1 . . . . 114 L HA . 16426 1 1090 . 1 1 89 89 LEU HB2 H 1 1.817 0.03 . 2 . . . . 114 L HB2 . 16426 1 1091 . 1 1 89 89 LEU HB3 H 1 1.471 0.03 . 2 . . . . 114 L HB3 . 16426 1 1092 . 1 1 89 89 LEU HD11 H 1 0.748 0.03 . . . . . . 114 L HD1* . 16426 1 1093 . 1 1 89 89 LEU HD12 H 1 0.748 0.03 . . . . . . 114 L HD1* . 16426 1 1094 . 1 1 89 89 LEU HD13 H 1 0.748 0.03 . . . . . . 114 L HD1* . 16426 1 1095 . 1 1 89 89 LEU HD21 H 1 0.822 0.03 . . . . . . 114 L HD2* . 16426 1 1096 . 1 1 89 89 LEU HD22 H 1 0.822 0.03 . . . . . . 114 L HD2* . 16426 1 1097 . 1 1 89 89 LEU HD23 H 1 0.822 0.03 . . . . . . 114 L HD2* . 16426 1 1098 . 1 1 89 89 LEU C C 13 179.315 0.4 . . . . . . 114 L CO . 16426 1 1099 . 1 1 89 89 LEU CA C 13 57.336 0.4 . 1 . . . . 114 L CA . 16426 1 1100 . 1 1 89 89 LEU CB C 13 41.093 0.4 . 1 . . . . 114 L CB . 16426 1 1101 . 1 1 89 89 LEU CD1 C 13 25.942 0.4 . 2 . . . . 114 L CD1 . 16426 1 1102 . 1 1 89 89 LEU CD2 C 13 22.037 0.4 . 2 . . . . 114 L CD2 . 16426 1 1103 . 1 1 89 89 LEU N N 15 116.551 0.4 . 1 . . . . 114 L N . 16426 1 1104 . 1 1 90 90 GLU H H 1 7.035 0.03 . 1 . . . . 115 E HN . 16426 1 1105 . 1 1 90 90 GLU HA H 1 4.124 0.03 . 1 . . . . 115 E HA . 16426 1 1106 . 1 1 90 90 GLU HB2 H 1 2.047 0.03 . . . . . . 115 E HB* . 16426 1 1107 . 1 1 90 90 GLU HB3 H 1 2.047 0.03 . . . . . . 115 E HB* . 16426 1 1108 . 1 1 90 90 GLU HG2 H 1 2.517 0.03 . 2 . . . . 115 E HG2 . 16426 1 1109 . 1 1 90 90 GLU HG3 H 1 2.251 0.03 . 2 . . . . 115 E HG3 . 16426 1 1110 . 1 1 90 90 GLU C C 13 177.769 0.4 . . . . . . 115 E CO . 16426 1 1111 . 1 1 90 90 GLU CA C 13 57.68 0.4 . 1 . . . . 115 E CA . 16426 1 1112 . 1 1 90 90 GLU CB C 13 29.697 0.4 . 1 . . . . 115 E CB . 16426 1 1113 . 1 1 90 90 GLU CG C 13 36.369 0.4 . 1 . . . . 115 E CG . 16426 1 1114 . 1 1 90 90 GLU N N 15 114.984 0.4 . 1 . . . . 115 E N . 16426 1 1115 . 1 1 91 91 LEU H H 1 7.68 0.03 . 1 . . . . 116 L HN . 16426 1 1116 . 1 1 91 91 LEU HA H 1 3.776 0.03 . 1 . . . . 116 L HA . 16426 1 1117 . 1 1 91 91 LEU HB2 H 1 1.303 0.03 . 2 . . . . 116 L HB2 . 16426 1 1118 . 1 1 91 91 LEU HB3 H 1 0.607 0.03 . 2 . . . . 116 L HB3 . 16426 1 1119 . 1 1 91 91 LEU HD11 H 1 0.271 0.03 . . . . . . 116 L HD1* . 16426 1 1120 . 1 1 91 91 LEU HD12 H 1 0.271 0.03 . . . . . . 116 L HD1* . 16426 1 1121 . 1 1 91 91 LEU HD13 H 1 0.271 0.03 . . . . . . 116 L HD1* . 16426 1 1122 . 1 1 91 91 LEU HD21 H 1 0.487 0.03 . . . . . . 116 L HD2* . 16426 1 1123 . 1 1 91 91 LEU HD22 H 1 0.487 0.03 . . . . . . 116 L HD2* . 16426 1 1124 . 1 1 91 91 LEU HD23 H 1 0.487 0.03 . . . . . . 116 L HD2* . 16426 1 1125 . 1 1 91 91 LEU HG H 1 1.585 0.03 . 1 . . . . 116 L HG . 16426 1 1126 . 1 1 91 91 LEU C C 13 174.952 0.4 . . . . . . 116 L CO . 16426 1 1127 . 1 1 91 91 LEU CA C 13 55.77 0.4 . 1 . . . . 116 L CA . 16426 1 1128 . 1 1 91 91 LEU CB C 13 41.641 0.4 . 1 . . . . 116 L CB . 16426 1 1129 . 1 1 91 91 LEU CD1 C 13 25.225 0.4 . 2 . . . . 116 L CD1 . 16426 1 1130 . 1 1 91 91 LEU CD2 C 13 21.819 0.4 . 2 . . . . 116 L CD2 . 16426 1 1131 . 1 1 91 91 LEU CG C 13 25.291 0.4 . 1 . . . . 116 L CG . 16426 1 1132 . 1 1 91 91 LEU N N 15 117.938 0.4 . 1 . . . . 116 L N . 16426 1 1133 . 1 1 92 92 ALA H H 1 7.158 0.03 . 1 . . . . 117 A HN . 16426 1 1134 . 1 1 92 92 ALA HA H 1 4.897 0.03 . 1 . . . . 117 A HA . 16426 1 1135 . 1 1 92 92 ALA HB1 H 1 1.174 0.03 . . . . . . 117 A HB* . 16426 1 1136 . 1 1 92 92 ALA HB2 H 1 1.174 0.03 . . . . . . 117 A HB* . 16426 1 1137 . 1 1 92 92 ALA HB3 H 1 1.174 0.03 . . . . . . 117 A HB* . 16426 1 1138 . 1 1 92 92 ALA CA C 13 48.957 0.4 . 1 . . . . 117 A CA . 16426 1 1139 . 1 1 92 92 ALA CB C 13 20.166 0.4 . 1 . . . . 117 A CB . 16426 1 1140 . 1 1 92 92 ALA N N 15 117.411 0.4 . 1 . . . . 117 A N . 16426 1 1141 . 1 1 93 93 PRO HA H 1 4.547 0.03 . 1 . . . . 118 P HA . 16426 1 1142 . 1 1 93 93 PRO HB2 H 1 2.485 0.03 . 2 . . . . 118 P HB2 . 16426 1 1143 . 1 1 93 93 PRO HB3 H 1 1.79 0.03 . 2 . . . . 118 P HB3 . 16426 1 1144 . 1 1 93 93 PRO HD2 H 1 3.85 0.03 . 2 . . . . 118 P HD2 . 16426 1 1145 . 1 1 93 93 PRO HD3 H 1 3.138 0.03 . 2 . . . . 118 P HD3 . 16426 1 1146 . 1 1 93 93 PRO HG2 H 1 2.038 0.03 . . . . . . 118 P HG* . 16426 1 1147 . 1 1 93 93 PRO HG3 H 1 2.038 0.03 . . . . . . 118 P HG* . 16426 1 1148 . 1 1 93 93 PRO C C 13 176.803 0.4 . . . . . . 118 P CO . 16426 1 1149 . 1 1 93 93 PRO CA C 13 62.441 0.4 . 1 . . . . 118 P CA . 16426 1 1150 . 1 1 93 93 PRO CB C 13 32.541 0.4 . 1 . . . . 118 P CB . 16426 1 1151 . 1 1 93 93 PRO CD C 13 50.385 0.4 . 1 . . . . 118 P CD . 16426 1 1152 . 1 1 93 93 PRO CG C 13 27.627 0.4 . 1 . . . . 118 P CG . 16426 1 1153 . 1 1 94 94 ASP H H 1 8.593 0.03 . 1 . . . . 119 D HN . 16426 1 1154 . 1 1 94 94 ASP HA H 1 4.271 0.03 . 1 . . . . 119 D HA . 16426 1 1155 . 1 1 94 94 ASP HB2 H 1 2.495 0.03 . 2 . . . . 119 D HB2 . 16426 1 1156 . 1 1 94 94 ASP HB3 H 1 2.327 0.03 . 2 . . . . 119 D HB3 . 16426 1 1157 . 1 1 94 94 ASP C C 13 177.435 0.4 . . . . . . 119 D CO . 16426 1 1158 . 1 1 94 94 ASP CA C 13 56.139 0.4 . 1 . . . . 119 D CA . 16426 1 1159 . 1 1 94 94 ASP CB C 13 40.399 0.4 . 1 . . . . 119 D CB . 16426 1 1160 . 1 1 94 94 ASP N N 15 122.772 0.4 . 1 . . . . 119 D N . 16426 1 1161 . 1 1 95 95 PHE H H 1 8.605 0.03 . 1 . . . . 120 F HN . 16426 1 1162 . 1 1 95 95 PHE HA H 1 4.368 0.03 . 1 . . . . 120 F HA . 16426 1 1163 . 1 1 95 95 PHE HB2 H 1 3.426 0.03 . . . . . . 120 F HB* . 16426 1 1164 . 1 1 95 95 PHE HB3 H 1 3.426 0.03 . . . . . . 120 F HB* . 16426 1 1165 . 1 1 95 95 PHE HD1 H 1 7.284 0.03 . . . . . . 120 F HD* . 16426 1 1166 . 1 1 95 95 PHE HD2 H 1 7.284 0.03 . . . . . . 120 F HD* . 16426 1 1167 . 1 1 95 95 PHE HE1 H 1 7.377 0.03 . . . . . . 120 F HE* . 16426 1 1168 . 1 1 95 95 PHE HE2 H 1 7.377 0.03 . . . . . . 120 F HE* . 16426 1 1169 . 1 1 95 95 PHE HZ H 1 7.268 0.03 . 1 . . . . 120 F HZ . 16426 1 1170 . 1 1 95 95 PHE C C 13 177.343 0.4 . . . . . . 120 F CO . 16426 1 1171 . 1 1 95 95 PHE CA C 13 61.944 0.4 . 1 . . . . 120 F CA . 16426 1 1172 . 1 1 95 95 PHE CB C 13 37.651 0.4 . 1 . . . . 120 F CB . 16426 1 1173 . 1 1 95 95 PHE CD1 C 13 131.979 0.4 . . . . . . 120 F CD* . 16426 1 1174 . 1 1 95 95 PHE CD2 C 13 131.979 0.4 . . . . . . 120 F CD* . 16426 1 1175 . 1 1 95 95 PHE CE1 C 13 131.568 0.4 . . . . . . 120 F CE* . 16426 1 1176 . 1 1 95 95 PHE CE2 C 13 131.568 0.4 . . . . . . 120 F CE* . 16426 1 1177 . 1 1 95 95 PHE CZ C 13 129.947 0.4 . 1 . . . . 120 F CZ . 16426 1 1178 . 1 1 95 95 PHE N N 15 119.129 0.4 . 1 . . . . 120 F N . 16426 1 1179 . 1 1 96 96 VAL H H 1 8.181 0.03 . 1 . . . . 121 V HN . 16426 1 1180 . 1 1 96 96 VAL HA H 1 3.663 0.03 . 1 . . . . 121 V HA . 16426 1 1181 . 1 1 96 96 VAL HB H 1 2.005 0.03 . 1 . . . . 121 V HB . 16426 1 1182 . 1 1 96 96 VAL HG11 H 1 1.102 0.03 . . . . . . 121 V HG1* . 16426 1 1183 . 1 1 96 96 VAL HG12 H 1 1.102 0.03 . . . . . . 121 V HG1* . 16426 1 1184 . 1 1 96 96 VAL HG13 H 1 1.102 0.03 . . . . . . 121 V HG1* . 16426 1 1185 . 1 1 96 96 VAL HG21 H 1 0.825 0.03 . . . . . . 121 V HG2* . 16426 1 1186 . 1 1 96 96 VAL HG22 H 1 0.825 0.03 . . . . . . 121 V HG2* . 16426 1 1187 . 1 1 96 96 VAL HG23 H 1 0.825 0.03 . . . . . . 121 V HG2* . 16426 1 1188 . 1 1 96 96 VAL C C 13 177.673 0.4 . . . . . . 121 V CO . 16426 1 1189 . 1 1 96 96 VAL CA C 13 65.371 0.4 . 1 . . . . 121 V CA . 16426 1 1190 . 1 1 96 96 VAL CB C 13 32.151 0.4 . 1 . . . . 121 V CB . 16426 1 1191 . 1 1 96 96 VAL CG1 C 13 22.64 0.4 . 2 . . . . 121 V CG1 . 16426 1 1192 . 1 1 96 96 VAL CG2 C 13 22.052 0.4 . 2 . . . . 121 V CG2 . 16426 1 1193 . 1 1 96 96 VAL N N 15 120.487 0.4 . 1 . . . . 121 V N . 16426 1 1194 . 1 1 97 97 GLY H H 1 7.935 0.03 . 1 . . . . 122 G HN . 16426 1 1195 . 1 1 97 97 GLY HA2 H 1 3.735 0.03 . 2 . . . . 122 G HA2 . 16426 1 1196 . 1 1 97 97 GLY HA3 H 1 4.314 0.03 . 2 . . . . 122 G HA3 . 16426 1 1197 . 1 1 97 97 GLY C C 13 174.787 0.4 . . . . . . 122 G CO . 16426 1 1198 . 1 1 97 97 GLY CA C 13 47.973 0.4 . 1 . . . . 122 G CA . 16426 1 1199 . 1 1 97 97 GLY N N 15 104.054 0.4 . 1 . . . . 122 G N . 16426 1 1200 . 1 1 98 98 ASP H H 1 8.036 0.03 . 1 . . . . 123 D HN . 16426 1 1201 . 1 1 98 98 ASP HA H 1 4.372 0.03 . 1 . . . . 123 D HA . 16426 1 1202 . 1 1 98 98 ASP HB2 H 1 2.693 0.03 . . . . . . 123 D HB* . 16426 1 1203 . 1 1 98 98 ASP HB3 H 1 2.693 0.03 . . . . . . 123 D HB* . 16426 1 1204 . 1 1 98 98 ASP C C 13 178.771 0.4 . . . . . . 123 D CO . 16426 1 1205 . 1 1 98 98 ASP CA C 13 57.986 0.4 . 1 . . . . 123 D CA . 16426 1 1206 . 1 1 98 98 ASP CB C 13 40.833 0.4 . 1 . . . . 123 D CB . 16426 1 1207 . 1 1 98 98 ASP N N 15 119.204 0.4 . 1 . . . . 123 D N . 16426 1 1208 . 1 1 99 99 ILE H H 1 7.421 0.03 . 1 . . . . 124 I HN . 16426 1 1209 . 1 1 99 99 ILE HA H 1 3.944 0.03 . 1 . . . . 124 I HA . 16426 1 1210 . 1 1 99 99 ILE HB H 1 1.816 0.03 . 1 . . . . 124 I HB . 16426 1 1211 . 1 1 99 99 ILE HD11 H 1 0.561 0.03 . . . . . . 124 I HD1* . 16426 1 1212 . 1 1 99 99 ILE HD12 H 1 0.561 0.03 . . . . . . 124 I HD1* . 16426 1 1213 . 1 1 99 99 ILE HD13 H 1 0.561 0.03 . . . . . . 124 I HD1* . 16426 1 1214 . 1 1 99 99 ILE HG12 H 1 0.901 0.03 . . . . . . 124 I HG1* . 16426 1 1215 . 1 1 99 99 ILE HG13 H 1 0.901 0.03 . . . . . . 124 I HG1* . 16426 1 1216 . 1 1 99 99 ILE HG21 H 1 0.599 0.03 . . . . . . 124 I HG2* . 16426 1 1217 . 1 1 99 99 ILE HG22 H 1 0.599 0.03 . . . . . . 124 I HG2* . 16426 1 1218 . 1 1 99 99 ILE HG23 H 1 0.599 0.03 . . . . . . 124 I HG2* . 16426 1 1219 . 1 1 99 99 ILE C C 13 176.992 0.4 . . . . . . 124 I CO . 16426 1 1220 . 1 1 99 99 ILE CA C 13 64.419 0.4 . 1 . . . . 124 I CA . 16426 1 1221 . 1 1 99 99 ILE CB C 13 38.212 0.4 . 1 . . . . 124 I CB . 16426 1 1222 . 1 1 99 99 ILE CD1 C 13 13.246 0.4 . 1 . . . . 124 I CD1 . 16426 1 1223 . 1 1 99 99 ILE CG1 C 13 28.811 0.4 . 1 . . . . 124 I CG1 . 16426 1 1224 . 1 1 99 99 ILE CG2 C 13 17.041 0.4 . 1 . . . . 124 I CG2 . 16426 1 1225 . 1 1 99 99 ILE N N 15 119.558 0.4 . 1 . . . . 124 I N . 16426 1 1226 . 1 1 100 100 LEU H H 1 7.568 0.03 . 1 . . . . 125 L HN . 16426 1 1227 . 1 1 100 100 LEU HA H 1 4.339 0.03 . 1 . . . . 125 L HA . 16426 1 1228 . 1 1 100 100 LEU HB2 H 1 2.127 0.03 . 2 . . . . 125 L HB2 . 16426 1 1229 . 1 1 100 100 LEU HB3 H 1 2.344 0.03 . 2 . . . . 125 L HB3 . 16426 1 1230 . 1 1 100 100 LEU HD11 H 1 0.547 0.03 . . . . . . 125 L HD1* . 16426 1 1231 . 1 1 100 100 LEU HD12 H 1 0.547 0.03 . . . . . . 125 L HD1* . 16426 1 1232 . 1 1 100 100 LEU HD13 H 1 0.547 0.03 . . . . . . 125 L HD1* . 16426 1 1233 . 1 1 100 100 LEU HD21 H 1 0.295 0.03 . . . . . . 125 L HD2* . 16426 1 1234 . 1 1 100 100 LEU HD22 H 1 0.295 0.03 . . . . . . 125 L HD2* . 16426 1 1235 . 1 1 100 100 LEU HD23 H 1 0.295 0.03 . . . . . . 125 L HD2* . 16426 1 1236 . 1 1 100 100 LEU HG H 1 1.781 0.03 . 1 . . . . 125 L HG . 16426 1 1237 . 1 1 100 100 LEU C C 13 178.522 0.4 . . . . . . 125 L CO . 16426 1 1238 . 1 1 100 100 LEU CA C 13 57.913 0.4 . 1 . . . . 125 L CA . 16426 1 1239 . 1 1 100 100 LEU CB C 13 41.323 0.4 . 1 . . . . 125 L CB . 16426 1 1240 . 1 1 100 100 LEU CD1 C 13 26.068 0.4 . 2 . . . . 125 L CD1 . 16426 1 1241 . 1 1 100 100 LEU CD2 C 13 21.4 0.4 . 2 . . . . 125 L CD2 . 16426 1 1242 . 1 1 100 100 LEU N N 15 117.633 0.4 . 1 . . . . 125 L N . 16426 1 1243 . 1 1 101 101 TRP H H 1 8.898 0.03 . 1 . . . . 126 W HN . 16426 1 1244 . 1 1 101 101 TRP HA H 1 3.741 0.03 . 1 . . . . 126 W HA . 16426 1 1245 . 1 1 101 101 TRP HB2 H 1 3.242 0.03 . . . . . . 126 W HB* . 16426 1 1246 . 1 1 101 101 TRP HB3 H 1 3.242 0.03 . . . . . . 126 W HB* . 16426 1 1247 . 1 1 101 101 TRP HD1 H 1 7.077 0.03 . 1 . . . . 126 W HD1 . 16426 1 1248 . 1 1 101 101 TRP HE1 H 1 9.759 0.03 . 1 . . . . 126 W HE1 . 16426 1 1249 . 1 1 101 101 TRP HE3 H 1 6.238 0.03 . 1 . . . . 126 W HE3 . 16426 1 1250 . 1 1 101 101 TRP HH2 H 1 7.101 0.03 . 1 . . . . 126 W HH2 . 16426 1 1251 . 1 1 101 101 TRP HZ2 H 1 7.337 0.03 . 1 . . . . 126 W HZ2 . 16426 1 1252 . 1 1 101 101 TRP HZ3 H 1 6.795 0.03 . 1 . . . . 126 W HZ3 . 16426 1 1253 . 1 1 101 101 TRP C C 13 174.574 0.4 . . . . . . 126 W CO . 16426 1 1254 . 1 1 101 101 TRP CA C 13 60.132 0.4 . 1 . . . . 126 W CA . 16426 1 1255 . 1 1 101 101 TRP CB C 13 29.383 0.4 . 1 . . . . 126 W CB . 16426 1 1256 . 1 1 101 101 TRP CD1 C 13 126.485 0.4 . 1 . . . . 126 W CD1 . 16426 1 1257 . 1 1 101 101 TRP CE3 C 13 120.576 0.4 . 1 . . . . 126 W CE3 . 16426 1 1258 . 1 1 101 101 TRP CH2 C 13 123.919 0.4 . 1 . . . . 126 W CH2 . 16426 1 1259 . 1 1 101 101 TRP CZ2 C 13 114.163 0.4 . 1 . . . . 126 W CZ2 . 16426 1 1260 . 1 1 101 101 TRP CZ3 C 13 121.917 0.4 . 1 . . . . 126 W CZ3 . 16426 1 1261 . 1 1 101 101 TRP N N 15 118.855 0.4 . 1 . . . . 126 W N . 16426 1 1262 . 1 1 101 101 TRP NE1 N 15 128.019 0.4 . 1 . . . . 126 W NE1 . 16426 1 1263 . 1 1 102 102 GLU H H 1 7.957 0.03 . 1 . . . . 127 E HN . 16426 1 1264 . 1 1 102 102 GLU HA H 1 3.877 0.03 . 1 . . . . 127 E HA . 16426 1 1265 . 1 1 102 102 GLU HB2 H 1 2.338 0.03 . 2 . . . . 127 E HB2 . 16426 1 1266 . 1 1 102 102 GLU HB3 H 1 2.28 0.03 . 2 . . . . 127 E HB3 . 16426 1 1267 . 1 1 102 102 GLU HG2 H 1 2.548 0.03 . . . . . . 127 E HG* . 16426 1 1268 . 1 1 102 102 GLU HG3 H 1 2.548 0.03 . . . . . . 127 E HG* . 16426 1 1269 . 1 1 102 102 GLU C C 13 179.13 0.4 . . . . . . 127 E CO . 16426 1 1270 . 1 1 102 102 GLU CA C 13 58.933 0.4 . 1 . . . . 127 E CA . 16426 1 1271 . 1 1 102 102 GLU CB C 13 28.998 0.4 . 1 . . . . 127 E CB . 16426 1 1272 . 1 1 102 102 GLU CG C 13 35.618 0.4 . 1 . . . . 127 E CG . 16426 1 1273 . 1 1 102 102 GLU N N 15 116.652 0.4 . 1 . . . . 127 E N . 16426 1 1274 . 1 1 103 103 HIS H H 1 7.84 0.03 . 1 . . . . 128 H HN . 16426 1 1275 . 1 1 103 103 HIS HA H 1 3.744 0.03 . 1 . . . . 128 H HA . 16426 1 1276 . 1 1 103 103 HIS HB2 H 1 3.419 0.03 . 2 . . . . 128 H HB2 . 16426 1 1277 . 1 1 103 103 HIS HB3 H 1 2.751 0.03 . 2 . . . . 128 H HB3 . 16426 1 1278 . 1 1 103 103 HIS HD2 H 1 6.359 0.03 . 1 . . . . 128 H HD2 . 16426 1 1279 . 1 1 103 103 HIS HE1 H 1 6.776 0.03 . 1 . . . . 128 H HE1 . 16426 1 1280 . 1 1 103 103 HIS C C 13 177.19 0.4 . . . . . . 128 H CO . 16426 1 1281 . 1 1 103 103 HIS CA C 13 57.362 0.4 . 1 . . . . 128 H CA . 16426 1 1282 . 1 1 103 103 HIS CB C 13 32.729 0.4 . 1 . . . . 128 H CB . 16426 1 1283 . 1 1 103 103 HIS CD2 C 13 116.373 0.4 . 1 . . . . 128 H CD2 . 16426 1 1284 . 1 1 103 103 HIS CE1 C 13 136.889 0.4 . 1 . . . . 128 H CE1 . 16426 1 1285 . 1 1 103 103 HIS N N 15 118.331 0.4 . 1 . . . . 128 H N . 16426 1 1286 . 1 1 104 104 LEU H H 1 8.089 0.03 . 1 . . . . 129 L HN . 16426 1 1287 . 1 1 104 104 LEU HA H 1 3.234 0.03 . 1 . . . . 129 L HA . 16426 1 1288 . 1 1 104 104 LEU HB2 H 1 1.238 0.03 . 2 . . . . 129 L HB2 . 16426 1 1289 . 1 1 104 104 LEU HB3 H 1 0.883 0.03 . 2 . . . . 129 L HB3 . 16426 1 1290 . 1 1 104 104 LEU HD11 H 1 0.011 0.03 . . . . . . 129 L HD1* . 16426 1 1291 . 1 1 104 104 LEU HD12 H 1 0.011 0.03 . . . . . . 129 L HD1* . 16426 1 1292 . 1 1 104 104 LEU HD13 H 1 0.011 0.03 . . . . . . 129 L HD1* . 16426 1 1293 . 1 1 104 104 LEU HD21 H 1 0.077 0.03 . . . . . . 129 L HD2* . 16426 1 1294 . 1 1 104 104 LEU HD22 H 1 0.077 0.03 . . . . . . 129 L HD2* . 16426 1 1295 . 1 1 104 104 LEU HD23 H 1 0.077 0.03 . . . . . . 129 L HD2* . 16426 1 1296 . 1 1 104 104 LEU HG H 1 1.158 0.03 . 1 . . . . 129 L HG . 16426 1 1297 . 1 1 104 104 LEU C C 13 179.798 0.4 . . . . . . 129 L CO . 16426 1 1298 . 1 1 104 104 LEU CA C 13 57.721 0.4 . 1 . . . . 129 L CA . 16426 1 1299 . 1 1 104 104 LEU CB C 13 40.861 0.4 . 1 . . . . 129 L CB . 16426 1 1300 . 1 1 104 104 LEU CD1 C 13 23.87 0.4 . 2 . . . . 129 L CD1 . 16426 1 1301 . 1 1 104 104 LEU CD2 C 13 23.34 0.4 . 2 . . . . 129 L CD2 . 16426 1 1302 . 1 1 104 104 LEU CG C 13 26.242 0.4 . 1 . . . . 129 L CG . 16426 1 1303 . 1 1 104 104 LEU N N 15 118.911 0.4 . 1 . . . . 129 L N . 16426 1 1304 . 1 1 105 105 GLU H H 1 7.936 0.03 . 1 . . . . 130 E HN . 16426 1 1305 . 1 1 105 105 GLU HA H 1 3.451 0.03 . 1 . . . . 130 E HA . 16426 1 1306 . 1 1 105 105 GLU HB2 H 1 1.715 0.03 . . . . . . 130 E HB* . 16426 1 1307 . 1 1 105 105 GLU HB3 H 1 1.715 0.03 . . . . . . 130 E HB* . 16426 1 1308 . 1 1 105 105 GLU HG2 H 1 1.412 0.03 . . . . . . 130 E HG* . 16426 1 1309 . 1 1 105 105 GLU HG3 H 1 1.412 0.03 . . . . . . 130 E HG* . 16426 1 1310 . 1 1 105 105 GLU C C 13 176.447 0.4 . . . . . . 130 E CO . 16426 1 1311 . 1 1 105 105 GLU CA C 13 59.612 0.4 . 1 . . . . 130 E CA . 16426 1 1312 . 1 1 105 105 GLU CB C 13 29.49 0.4 . 1 . . . . 130 E CB . 16426 1 1313 . 1 1 105 105 GLU CG C 13 33.945 0.4 . 1 . . . . 130 E CG . 16426 1 1314 . 1 1 105 105 GLU N N 15 118.399 0.4 . 1 . . . . 130 E N . 16426 1 1315 . 1 1 106 106 ILE H H 1 7.601 0.03 . 1 . . . . 131 I HN . 16426 1 1316 . 1 1 106 106 ILE HA H 1 3.616 0.03 . 1 . . . . 131 I HA . 16426 1 1317 . 1 1 106 106 ILE HB H 1 2.062 0.03 . 1 . . . . 131 I HB . 16426 1 1318 . 1 1 106 106 ILE HD11 H 1 0.959 0.03 . . . . . . 131 I HD1* . 16426 1 1319 . 1 1 106 106 ILE HD12 H 1 0.959 0.03 . . . . . . 131 I HD1* . 16426 1 1320 . 1 1 106 106 ILE HD13 H 1 0.959 0.03 . . . . . . 131 I HD1* . 16426 1 1321 . 1 1 106 106 ILE HG12 H 1 1.785 0.03 . 2 . . . . 131 I HG12 . 16426 1 1322 . 1 1 106 106 ILE HG13 H 1 1.205 0.03 . 2 . . . . 131 I HG13 . 16426 1 1323 . 1 1 106 106 ILE HG21 H 1 0.976 0.03 . . . . . . 131 I HG2* . 16426 1 1324 . 1 1 106 106 ILE HG22 H 1 0.976 0.03 . . . . . . 131 I HG2* . 16426 1 1325 . 1 1 106 106 ILE HG23 H 1 0.976 0.03 . . . . . . 131 I HG2* . 16426 1 1326 . 1 1 106 106 ILE C C 13 179.292 0.4 . . . . . . 131 I CO . 16426 1 1327 . 1 1 106 106 ILE CA C 13 64.872 0.4 . 1 . . . . 131 I CA . 16426 1 1328 . 1 1 106 106 ILE CB C 13 38.295 0.4 . 1 . . . . 131 I CB . 16426 1 1329 . 1 1 106 106 ILE CD1 C 13 14.592 0.4 . 1 . . . . 131 I CD1 . 16426 1 1330 . 1 1 106 106 ILE CG1 C 13 29.708 0.4 . 1 . . . . 131 I CG1 . 16426 1 1331 . 1 1 106 106 ILE CG2 C 13 17.257 0.4 . 1 . . . . 131 I CG2 . 16426 1 1332 . 1 1 106 106 ILE N N 15 120.719 0.4 . 1 . . . . 131 I N . 16426 1 1333 . 1 1 107 107 LEU H H 1 8.344 0.03 . 1 . . . . 132 L HN . 16426 1 1334 . 1 1 107 107 LEU HA H 1 3.914 0.03 . 1 . . . . 132 L HA . 16426 1 1335 . 1 1 107 107 LEU HB2 H 1 1.397 0.03 . 2 . . . . 132 L HB2 . 16426 1 1336 . 1 1 107 107 LEU HB3 H 1 0.947 0.03 . 2 . . . . 132 L HB3 . 16426 1 1337 . 1 1 107 107 LEU HD11 H 1 -0.125 0.03 . . . . . . 132 L HD1* . 16426 1 1338 . 1 1 107 107 LEU HD12 H 1 -0.125 0.03 . . . . . . 132 L HD1* . 16426 1 1339 . 1 1 107 107 LEU HD13 H 1 -0.125 0.03 . . . . . . 132 L HD1* . 16426 1 1340 . 1 1 107 107 LEU HD21 H 1 0.869 0.03 . . . . . . 132 L HD2* . 16426 1 1341 . 1 1 107 107 LEU HD22 H 1 0.869 0.03 . . . . . . 132 L HD2* . 16426 1 1342 . 1 1 107 107 LEU HD23 H 1 0.869 0.03 . . . . . . 132 L HD2* . 16426 1 1343 . 1 1 107 107 LEU HG H 1 1.282 0.03 . 1 . . . . 132 L HG . 16426 1 1344 . 1 1 107 107 LEU C C 13 178.888 0.4 . . . . . . 132 L CO . 16426 1 1345 . 1 1 107 107 LEU CA C 13 57.138 0.4 . 1 . . . . 132 L CA . 16426 1 1346 . 1 1 107 107 LEU CB C 13 42.328 0.4 . 1 . . . . 132 L CB . 16426 1 1347 . 1 1 107 107 LEU CD1 C 13 25.207 0.4 . 2 . . . . 132 L CD1 . 16426 1 1348 . 1 1 107 107 LEU CD2 C 13 22.572 0.4 . 2 . . . . 132 L CD2 . 16426 1 1349 . 1 1 107 107 LEU CG C 13 26.29 0.4 . 1 . . . . 132 L CG . 16426 1 1350 . 1 1 107 107 LEU N N 15 120.281 0.4 . 1 . . . . 132 L N . 16426 1 1351 . 1 1 108 108 GLN H H 1 7.316 0.03 . 1 . . . . 133 Q HN . 16426 1 1352 . 1 1 108 108 GLN HA H 1 3.897 0.03 . 1 . . . . 133 Q HA . 16426 1 1353 . 1 1 108 108 GLN HB2 H 1 1.76 0.03 . . . . . . 133 Q HB* . 16426 1 1354 . 1 1 108 108 GLN HB3 H 1 1.76 0.03 . . . . . . 133 Q HB* . 16426 1 1355 . 1 1 108 108 GLN HE21 H 1 6.663 0.03 . 2 . . . . 133 Q HE21 . 16426 1 1356 . 1 1 108 108 GLN HE22 H 1 5.981 0.03 . 2 . . . . 133 Q HE22 . 16426 1 1357 . 1 1 108 108 GLN HG2 H 1 2.141 0.03 . 2 . . . . 133 Q HG2 . 16426 1 1358 . 1 1 108 108 GLN HG3 H 1 1.756 0.03 . 2 . . . . 133 Q HG3 . 16426 1 1359 . 1 1 108 108 GLN C C 13 176.632 0.4 . . . . . . 133 Q CO . 16426 1 1360 . 1 1 108 108 GLN CA C 13 57.434 0.4 . 1 . . . . 133 Q CA . 16426 1 1361 . 1 1 108 108 GLN CB C 13 31.414 0.4 . 1 . . . . 133 Q CB . 16426 1 1362 . 1 1 108 108 GLN CG C 13 36.168 0.4 . 1 . . . . 133 Q CG . 16426 1 1363 . 1 1 108 108 GLN N N 15 114.148 0.4 . 1 . . . . 133 Q N . 16426 1 1364 . 1 1 108 108 GLN NE2 N 15 109.697 0.4 . 1 . . . . 133 Q NE2 . 16426 1 1365 . 1 1 109 109 LYS H H 1 7.383 0.03 . 1 . . . . 134 K HN . 16426 1 1366 . 1 1 109 109 LYS HA H 1 4.173 0.03 . 1 . . . . 134 K HA . 16426 1 1367 . 1 1 109 109 LYS HB2 H 1 1.827 0.03 . . . . . . 134 K HB* . 16426 1 1368 . 1 1 109 109 LYS HB3 H 1 1.827 0.03 . . . . . . 134 K HB* . 16426 1 1369 . 1 1 109 109 LYS HD2 H 1 1.611 0.03 . . . . . . 134 K HD* . 16426 1 1370 . 1 1 109 109 LYS HD3 H 1 1.611 0.03 . . . . . . 134 K HD* . 16426 1 1371 . 1 1 109 109 LYS HE2 H 1 2.921 0.03 . . . . . . 134 K HE* . 16426 1 1372 . 1 1 109 109 LYS HE3 H 1 2.921 0.03 . . . . . . 134 K HE* . 16426 1 1373 . 1 1 109 109 LYS HG2 H 1 1.438 0.03 . . . . . . 134 K HG* . 16426 1 1374 . 1 1 109 109 LYS HG3 H 1 1.438 0.03 . . . . . . 134 K HG* . 16426 1 1375 . 1 1 109 109 LYS C C 13 176.727 0.4 . . . . . . 134 K CO . 16426 1 1376 . 1 1 109 109 LYS CA C 13 56.933 0.4 . 1 . . . . 134 K CA . 16426 1 1377 . 1 1 109 109 LYS CB C 13 33.107 0.4 . 1 . . . . 134 K CB . 16426 1 1378 . 1 1 109 109 LYS CD C 13 29.182 0.4 . 1 . . . . 134 K CD . 16426 1 1379 . 1 1 109 109 LYS CE C 13 42.145 0.4 . 1 . . . . 134 K CE . 16426 1 1380 . 1 1 109 109 LYS CG C 13 25.024 0.4 . 1 . . . . 134 K CG . 16426 1 1381 . 1 1 109 109 LYS N N 15 119.405 0.4 . 1 . . . . 134 K N . 16426 1 1382 . 1 1 110 110 GLU H H 1 7.965 0.03 . 1 . . . . 135 E HN . 16426 1 1383 . 1 1 110 110 GLU HA H 1 4.181 0.03 . 1 . . . . 135 E HA . 16426 1 1384 . 1 1 110 110 GLU HB2 H 1 1.971 0.03 . . . . . . 135 E HB* . 16426 1 1385 . 1 1 110 110 GLU HB3 H 1 1.971 0.03 . . . . . . 135 E HB* . 16426 1 1386 . 1 1 110 110 GLU HG2 H 1 2.264 0.03 . . . . . . 135 E HG* . 16426 1 1387 . 1 1 110 110 GLU HG3 H 1 2.264 0.03 . . . . . . 135 E HG* . 16426 1 1388 . 1 1 110 110 GLU C C 13 176.151 0.4 . . . . . . 135 E CO . 16426 1 1389 . 1 1 110 110 GLU CA C 13 56.898 0.4 . 1 . . . . 135 E CA . 16426 1 1390 . 1 1 110 110 GLU CB C 13 30.351 0.4 . 1 . . . . 135 E CB . 16426 1 1391 . 1 1 110 110 GLU CG C 13 36.262 0.4 . 1 . . . . 135 E CG . 16426 1 1392 . 1 1 110 110 GLU N N 15 121.275 0.4 . 1 . . . . 135 E N . 16426 1 1393 . 1 1 111 111 ASP H H 1 8.303 0.03 . 1 . . . . 136 D HN . 16426 1 1394 . 1 1 111 111 ASP HA H 1 4.593 0.03 . 1 . . . . 136 D HA . 16426 1 1395 . 1 1 111 111 ASP HB2 H 1 2.6 0.03 . . . . . . 136 D HB* . 16426 1 1396 . 1 1 111 111 ASP HB3 H 1 2.6 0.03 . . . . . . 136 D HB* . 16426 1 1397 . 1 1 111 111 ASP C C 13 175.769 0.4 . . . . . . 136 D CO . 16426 1 1398 . 1 1 111 111 ASP CA C 13 54.23 0.4 . 1 . . . . 136 D CA . 16426 1 1399 . 1 1 111 111 ASP CB C 13 41.197 0.4 . 1 . . . . 136 D CB . 16426 1 1400 . 1 1 111 111 ASP N N 15 121.511 0.4 . 1 . . . . 136 D N . 16426 1 1401 . 1 1 112 112 VAL H H 1 7.935 0.03 . 1 . . . . 137 V HN . 16426 1 1402 . 1 1 112 112 VAL HA H 1 4.074 0.03 . 1 . . . . 137 V HA . 16426 1 1403 . 1 1 112 112 VAL HB H 1 2.076 0.03 . . . . . . 137 V HB . 16426 1 1404 . 1 1 112 112 VAL HG11 H 1 0.901 0.03 . . . . . . 137 V HG1* . 16426 1 1405 . 1 1 112 112 VAL HG12 H 1 0.901 0.03 . . . . . . 137 V HG1* . 16426 1 1406 . 1 1 112 112 VAL HG13 H 1 0.901 0.03 . . . . . . 137 V HG1* . 16426 1 1407 . 1 1 112 112 VAL HG21 H 1 0.896 0.03 . . . . . . 137 V HG2* . 16426 1 1408 . 1 1 112 112 VAL HG22 H 1 0.896 0.03 . . . . . . 137 V HG2* . 16426 1 1409 . 1 1 112 112 VAL HG23 H 1 0.896 0.03 . . . . . . 137 V HG2* . 16426 1 1410 . 1 1 112 112 VAL C C 13 175.238 0.4 . . . . . . 137 V CO . 16426 1 1411 . 1 1 112 112 VAL CA C 13 62.349 0.4 . 1 . . . . 137 V CA . 16426 1 1412 . 1 1 112 112 VAL CB C 13 32.629 0.4 . 1 . . . . 137 V CB . 16426 1 1413 . 1 1 112 112 VAL CG1 C 13 21.305 0.4 . 2 . . . . 137 V CG1 . 16426 1 1414 . 1 1 112 112 VAL CG2 C 13 20.449 0.4 . 2 . . . . 137 V CG2 . 16426 1 1415 . 1 1 112 112 VAL N N 15 120.435 0.4 . 1 . . . . 137 V N . 16426 1 1416 . 1 1 113 113 LYS H H 1 7.876 0.03 . 1 . . . . 138 K HN . 16426 1 1417 . 1 1 113 113 LYS CA C 13 57.555 0.4 . 1 . . . . 138 K CA . 16426 1 1418 . 1 1 113 113 LYS CB C 13 33.724 0.4 . 1 . . . . 138 K CB . 16426 1 1419 . 1 1 113 113 LYS N N 15 130.276 0.4 . 1 . . . . 138 K N . 16426 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 16426 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 11 T1_T2_HNNOE . . . 16426 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 3 $SPARKY . . 16426 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 4 4 MET N N 15 . 1 1 4 4 MET H H 1 -0.924669638 0.046233482 . . . 29 M . . 29 M . 16426 1 2 . 1 1 5 5 GLU N N 15 . 1 1 5 5 GLU H H 1 -1.028031295 0.051401565 . . . 30 E . . 30 E . 16426 1 3 . 1 1 6 6 CYS N N 15 . 1 1 6 6 CYS H H 1 -0.776057691 0.038802885 . . . 31 C . . 31 C . 16426 1 4 . 1 1 7 7 ALA N N 15 . 1 1 7 7 ALA H H 1 -0.548079537 0.027403977 . . . 32 A . . 32 A . 16426 1 5 . 1 1 8 8 ASP N N 15 . 1 1 8 8 ASP H H 1 -0.596551339 0.029827567 . . . 33 D . . 33 D . 16426 1 6 . 1 1 9 9 VAL N N 15 . 1 1 9 9 VAL H H 1 -0.112943824 0.005647191 . . . 34 V . . 34 V . 16426 1 7 . 1 1 11 11 LEU N N 15 . 1 1 11 11 LEU H H 1 -0.558247737 0.027912387 . . . 36 L . . 36 L . 16426 1 8 . 1 1 12 12 LEU N N 15 . 1 1 12 12 LEU H H 1 -0.143961993 0.0071981 . . . 37 L . . 37 L . 16426 1 9 . 1 1 13 13 TPO N N 15 . 1 1 13 13 TPO H H 1 0.04758923 0.002379461 . . . 38 T . . 38 T . 16426 1 10 . 1 1 15 15 SER N N 15 . 1 1 15 15 SER H H 1 0.132913385 0.006645669 . . . 40 S . . 40 S . 16426 1 11 . 1 1 16 16 SEP N N 15 . 1 1 16 16 SEP H H 1 0.329684855 0.016484243 . . . 41 S . . 41 S . 16426 1 12 . 1 1 17 17 LYS N N 15 . 1 1 17 17 LYS H H 1 0.375736638 0.018786832 . . . 42 K . . 42 K . 16426 1 13 . 1 1 18 18 GLU N N 15 . 1 1 18 18 GLU H H 1 0.288343908 0.014417195 . . . 43 E . . 43 E . 16426 1 14 . 1 1 19 19 MET N N 15 . 1 1 19 19 MET H H 1 0.204335297 0.010216765 . . . 44 M . . 44 M . 16426 1 15 . 1 1 20 20 MET N N 15 . 1 1 20 20 MET H H 1 0.332034565 0.016601728 . . . 45 M . . 45 M . 16426 1 16 . 1 1 21 21 SER N N 15 . 1 1 21 21 SER H H 1 0.409217057 0.020460853 . . . 46 S . . 46 S . 16426 1 17 . 1 1 22 22 GLN N N 15 . 1 1 22 22 GLN H H 1 0.377260697 0.018863035 . . . 47 Q . . 47 Q . 16426 1 18 . 1 1 23 23 ALA N N 15 . 1 1 23 23 ALA H H 1 0.499429184 0.024971459 . . . 48 A . . 48 A . 16426 1 19 . 1 1 24 24 LEU N N 15 . 1 1 24 24 LEU H H 1 0.458851419 0.022942571 . . . 49 L . . 49 L . 16426 1 20 . 1 1 25 25 LYS N N 15 . 1 1 25 25 LYS H H 1 0.495727474 0.024786374 . . . 50 K . . 50 K . 16426 1 21 . 1 1 26 26 ALA N N 15 . 1 1 26 26 ALA H H 1 0.610048559 0.030502428 . . . 51 A . . 51 A . 16426 1 22 . 1 1 27 27 THR N N 15 . 1 1 27 27 THR H H 1 0.614468959 0.030723448 . . . 52 T . . 52 T . 16426 1 23 . 1 1 28 28 PHE N N 15 . 1 1 28 28 PHE H H 1 0.648760549 0.032438027 . . . 53 F . . 53 F . 16426 1 24 . 1 1 29 29 SER N N 15 . 1 1 29 29 SER H H 1 0.791801469 0.039590073 . . . 54 S . . 54 S . 16426 1 25 . 1 1 30 30 GLY N N 15 . 1 1 30 30 GLY H H 1 0.766711872 0.038335594 . . . 55 G . . 55 G . 16426 1 26 . 1 1 31 31 PHE N N 15 . 1 1 31 31 PHE H H 1 0.763216561 0.038160828 . . . 56 F . . 56 F . 16426 1 27 . 1 1 32 32 THR N N 15 . 1 1 32 32 THR H H 1 0.733652606 0.03668263 . . . 57 T . . 57 T . 16426 1 28 . 1 1 33 33 LYS N N 15 . 1 1 33 33 LYS H H 1 0.696748162 0.034837408 . . . 58 K . . 58 K . 16426 1 29 . 1 1 34 34 GLU N N 15 . 1 1 34 34 GLU H H 1 0.718937688 0.035946884 . . . 59 E . . 59 E . 16426 1 30 . 1 1 35 35 GLN N N 15 . 1 1 35 35 GLN H H 1 0.741629694 0.037081485 . . . 60 Q . . 60 Q . 16426 1 31 . 1 1 36 36 GLN N N 15 . 1 1 36 36 GLN H H 1 0.729274154 0.036463708 . . . 61 Q . . 61 Q . 16426 1 32 . 1 1 38 38 LEU N N 15 . 1 1 38 38 LEU H H 1 0.738534424 0.036926721 . . . 63 L . . 63 L . 16426 1 33 . 1 1 39 39 GLY N N 15 . 1 1 39 39 GLY H H 1 0.766003632 0.038300182 . . . 64 G . . 64 G . 16426 1 34 . 1 1 40 40 ILE N N 15 . 1 1 40 40 ILE H H 1 0.806197442 0.040309872 . . . 65 I . . 65 I . 16426 1 35 . 1 1 42 42 LYS N N 15 . 1 1 42 42 LYS H H 1 0.720305407 0.03601527 . . . 67 K . . 67 K . 16426 1 36 . 1 1 45 45 ARG N N 15 . 1 1 45 45 ARG H H 1 0.782826027 0.039141301 . . . 70 R . . 70 R . 16426 1 37 . 1 1 46 46 GLN N N 15 . 1 1 46 46 GLN H H 1 0.805994045 0.040299702 . . . 71 Q . . 71 Q . 16426 1 38 . 1 1 47 47 TRP N N 15 . 1 1 47 47 TRP H H 1 0.759563737 0.037978187 . . . 72 W . . 72 W . 16426 1 39 . 1 1 48 48 THR N N 15 . 1 1 48 48 THR H H 1 0.781116049 0.039055802 . . . 73 T . . 73 T . 16426 1 40 . 1 1 49 49 GLU N N 15 . 1 1 49 49 GLU H H 1 0.805165333 0.040258267 . . . 74 E . . 74 E . 16426 1 41 . 1 1 50 50 THR N N 15 . 1 1 50 50 THR H H 1 0.824958303 0.041247915 . . . 75 T . . 75 T . 16426 1 42 . 1 1 51 51 HIS N N 15 . 1 1 51 51 HIS H H 1 0.799404331 0.039970217 . . . 76 H . . 76 H . 16426 1 43 . 1 1 52 52 VAL N N 15 . 1 1 52 52 VAL H H 1 0.756428826 0.037821441 . . . 77 V . . 77 V . 16426 1 44 . 1 1 53 53 ARG N N 15 . 1 1 53 53 ARG H H 1 0.780625473 0.039031274 . . . 78 R . . 78 R . 16426 1 45 . 1 1 54 54 ASP N N 15 . 1 1 54 54 ASP H H 1 0.784358218 0.039217911 . . . 79 D . . 79 D . 16426 1 46 . 1 1 55 55 TRP N N 15 . 1 1 55 55 TRP H H 1 0.763997667 0.038199883 . . . 80 W . . 80 W . 16426 1 47 . 1 1 56 56 VAL N N 15 . 1 1 56 56 VAL H H 1 0.780035049 0.039001752 . . . 81 V . . 81 V . 16426 1 48 . 1 1 57 57 MET N N 15 . 1 1 57 57 MET H H 1 0.761117174 0.038055859 . . . 82 M . . 82 M . 16426 1 49 . 1 1 58 58 TRP N N 15 . 1 1 58 58 TRP H H 1 0.811334266 0.040566713 . . . 83 W . . 83 W . 16426 1 50 . 1 1 59 59 ALA N N 15 . 1 1 59 59 ALA H H 1 0.774193906 0.038709695 . . . 84 A . . 84 A . 16426 1 51 . 1 1 60 60 VAL N N 15 . 1 1 60 60 VAL H H 1 0.800163554 0.040008178 . . . 85 V . . 85 V . 16426 1 52 . 1 1 61 61 ASN N N 15 . 1 1 61 61 ASN H H 1 0.783579289 0.039178964 . . . 86 N . . 86 N . 16426 1 53 . 1 1 62 62 GLU N N 15 . 1 1 62 62 GLU H H 1 0.729781477 0.036489074 . . . 87 E . . 87 E . 16426 1 54 . 1 1 63 63 PHE N N 15 . 1 1 63 63 PHE H H 1 0.760693889 0.038034694 . . . 88 F . . 88 F . 16426 1 55 . 1 1 64 64 SER N N 15 . 1 1 64 64 SER H H 1 0.772857723 0.038642886 . . . 89 S . . 89 S . 16426 1 56 . 1 1 65 65 LEU N N 15 . 1 1 65 65 LEU H H 1 0.752090631 0.037604532 . . . 90 L . . 90 L . 16426 1 57 . 1 1 66 66 LYS N N 15 . 1 1 66 66 LYS H H 1 0.659675523 0.032983776 . . . 91 K . . 91 K . 16426 1 58 . 1 1 67 67 GLY N N 15 . 1 1 67 67 GLY H H 1 0.764581377 0.038229069 . . . 92 G . . 92 G . 16426 1 59 . 1 1 68 68 VAL N N 15 . 1 1 68 68 VAL H H 1 0.830672849 0.041533642 . . . 93 V . . 93 V . 16426 1 60 . 1 1 69 69 ASP N N 15 . 1 1 69 69 ASP H H 1 0.734463125 0.036723156 . . . 94 D . . 94 D . 16426 1 61 . 1 1 70 70 PHE N N 15 . 1 1 70 70 PHE H H 1 0.77258391 0.038629196 . . . 95 F . . 95 F . 16426 1 62 . 1 1 71 71 GLN N N 15 . 1 1 71 71 GLN H H 1 0.744333764 0.037216688 . . . 96 Q . . 96 Q . 16426 1 63 . 1 1 72 72 LYS N N 15 . 1 1 72 72 LYS H H 1 0.763472824 0.038173641 . . . 97 K . . 97 K . 16426 1 64 . 1 1 73 73 PHE N N 15 . 1 1 73 73 PHE H H 1 0.763018475 0.038150924 . . . 98 F . . 98 F . 16426 1 65 . 1 1 74 74 CYS N N 15 . 1 1 74 74 CYS H H 1 0.710950403 0.03554752 . . . 99 C . . 99 C . 16426 1 66 . 1 1 75 75 MET N N 15 . 1 1 75 75 MET H H 1 0.74924891 0.037462445 . . . 100 M . . 100 M . 16426 1 67 . 1 1 76 76 SER N N 15 . 1 1 76 76 SER H H 1 0.759414797 0.03797074 . . . 101 S . . 101 S . 16426 1 68 . 1 1 77 77 GLY N N 15 . 1 1 77 77 GLY H H 1 0.796958943 0.039847947 . . . 102 G . . 102 G . 16426 1 69 . 1 1 78 78 ALA N N 15 . 1 1 78 78 ALA H H 1 0.825556371 0.041277819 . . . 103 A . . 103 A . 16426 1 70 . 1 1 79 79 ALA N N 15 . 1 1 79 79 ALA H H 1 0.786845818 0.039342291 . . . 104 A . . 104 A . 16426 1 71 . 1 1 80 80 LEU N N 15 . 1 1 80 80 LEU H H 1 0.783228558 0.039161428 . . . 105 L . . 105 L . 16426 1 72 . 1 1 81 81 CYS N N 15 . 1 1 81 81 CYS H H 1 0.772041409 0.03860207 . . . 106 C . . 106 C . 16426 1 73 . 1 1 82 82 ALA N N 15 . 1 1 82 82 ALA H H 1 0.777444053 0.038872203 . . . 107 A . . 107 A . 16426 1 74 . 1 1 83 83 LEU N N 15 . 1 1 83 83 LEU H H 1 0.769259943 0.038462997 . . . 108 L . . 108 L . 16426 1 75 . 1 1 84 84 GLY N N 15 . 1 1 84 84 GLY H H 1 0.754338727 0.037716936 . . . 109 G . . 109 G . 16426 1 76 . 1 1 85 85 LYS N N 15 . 1 1 85 85 LYS H H 1 0.763125267 0.038156263 . . . 110 K . . 110 K . 16426 1 77 . 1 1 86 86 GLU N N 15 . 1 1 86 86 GLU H H 1 0.782148268 0.039107413 . . . 111 E . . 111 E . 16426 1 78 . 1 1 87 87 CYS N N 15 . 1 1 87 87 CYS H H 1 0.758850018 0.037942501 . . . 112 C . . 112 C . 16426 1 79 . 1 1 88 88 PHE N N 15 . 1 1 88 88 PHE H H 1 0.754857575 0.037742879 . . . 113 F . . 113 F . 16426 1 80 . 1 1 89 89 LEU N N 15 . 1 1 89 89 LEU H H 1 0.740235724 0.037011786 . . . 114 L . . 114 L . 16426 1 81 . 1 1 90 90 GLU N N 15 . 1 1 90 90 GLU H H 1 0.745800755 0.037290038 . . . 115 E . . 115 E . 16426 1 82 . 1 1 91 91 LEU N N 15 . 1 1 91 91 LEU H H 1 0.780483325 0.039024166 . . . 116 L . . 116 L . 16426 1 83 . 1 1 92 92 ALA N N 15 . 1 1 92 92 ALA H H 1 0.759280356 0.037964018 . . . 117 A . . 117 A . 16426 1 84 . 1 1 94 94 ASP N N 15 . 1 1 94 94 ASP H H 1 0.699349673 0.034967484 . . . 119 D . . 119 D . 16426 1 85 . 1 1 95 95 PHE N N 15 . 1 1 95 95 PHE H H 1 0.643361546 0.032168077 . . . 120 F . . 120 F . 16426 1 86 . 1 1 96 96 VAL N N 15 . 1 1 96 96 VAL H H 1 0.657178555 0.032858928 . . . 121 V . . 121 V . 16426 1 87 . 1 1 97 97 GLY N N 15 . 1 1 97 97 GLY H H 1 0.748661545 0.037433077 . . . 122 G . . 122 G . 16426 1 88 . 1 1 98 98 ASP N N 15 . 1 1 98 98 ASP H H 1 0.792382314 0.039619116 . . . 123 D . . 123 D . 16426 1 89 . 1 1 99 99 ILE N N 15 . 1 1 99 99 ILE H H 1 0.750404163 0.037520208 . . . 124 I . . 124 I . 16426 1 90 . 1 1 100 100 LEU N N 15 . 1 1 100 100 LEU H H 1 0.764817288 0.038240864 . . . 125 L . . 125 L . 16426 1 91 . 1 1 101 101 TRP N N 15 . 1 1 101 101 TRP H H 1 0.785888481 0.039294424 . . . 126 W . . 126 W . 16426 1 92 . 1 1 102 102 GLU N N 15 . 1 1 102 102 GLU H H 1 0.757714647 0.037885732 . . . 127 E . . 127 E . 16426 1 93 . 1 1 103 103 HIS N N 15 . 1 1 103 103 HIS H H 1 0.8161778 0.04080889 . . . 128 H . . 128 H . 16426 1 94 . 1 1 104 104 LEU N N 15 . 1 1 104 104 LEU H H 1 0.828232608 0.04141163 . . . 129 L . . 129 L . 16426 1 95 . 1 1 105 105 GLU N N 15 . 1 1 105 105 GLU H H 1 0.78099526 0.039049763 . . . 130 E . . 130 E . 16426 1 96 . 1 1 106 106 ILE N N 15 . 1 1 106 106 ILE H H 1 0.759563737 0.037978187 . . . 131 I . . 131 I . 16426 1 97 . 1 1 107 107 LEU N N 15 . 1 1 107 107 LEU H H 1 0.648395918 0.032419796 . . . 132 L . . 132 L . 16426 1 98 . 1 1 108 108 GLN N N 15 . 1 1 108 108 GLN H H 1 0.744520261 0.037226013 . . . 133 Q . . 133 Q . 16426 1 99 . 1 1 109 109 LYS N N 15 . 1 1 109 109 LYS H H 1 0.739545216 0.036977261 . . . 134 K . . 134 K . 16426 1 100 . 1 1 110 110 GLU N N 15 . 1 1 110 110 GLU H H 1 0.420276462 0.021013823 . . . 135 E . . 135 E . 16426 1 101 . 1 1 111 111 ASP N N 15 . 1 1 111 111 ASP H H 1 0.137986352 0.006899318 . . . 136 D . . 136 D . 16426 1 102 . 1 1 112 112 VAL N N 15 . 1 1 112 112 VAL H H 1 -0.339011692 0.016950585 . . . 137 V . . 137 V . 16426 1 103 . 1 1 113 113 LYS N N 15 . 1 1 113 113 LYS H H 1 -0.475449963 0.023772498 . . . 138 K . . 138 K . 16426 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 16426 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 11 T1_T2_HNNOE . . . 16426 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 4 4 MET N N 15 0.8214 0.0171 . . 29 M . 16426 1 2 . 1 1 5 5 GLU N N 15 0.8177 0.0242 . . 30 E . 16426 1 3 . 1 1 6 6 CYS N N 15 0.7471 0.0226 . . 31 C . 16426 1 4 . 1 1 7 7 ALA N N 15 0.8206 0.0115 . . 32 A . 16426 1 5 . 1 1 8 8 ASP N N 15 0.7715 0.00687 . . 33 D . 16426 1 6 . 1 1 9 9 VAL N N 15 0.6865 0.00403 . . 34 V . 16426 1 7 . 1 1 11 11 LEU N N 15 0.7656 0.00359 . . 36 L . 16426 1 8 . 1 1 12 12 LEU N N 15 0.7299 0.00262 . . 37 L . 16426 1 9 . 1 1 13 13 TPO N N 15 0.6482 0.0089 . . 38 T . 16426 1 10 . 1 1 15 15 SER N N 15 0.5862 0.00366 . . 40 S . 16426 1 11 . 1 1 16 16 SEP N N 15 0.539 0.0164 . . 41 S . 16426 1 12 . 1 1 17 17 LYS N N 15 0.5468 0.0075 . . 42 K . 16426 1 13 . 1 1 18 18 GLU N N 15 0.6015 0.00457 . . 43 E . 16426 1 14 . 1 1 19 19 MET N N 15 0.5709 0.00349 . . 44 M . 16426 1 15 . 1 1 20 20 MET N N 15 0.5535 0.00445 . . 45 M . 16426 1 16 . 1 1 21 21 SER N N 15 0.5626 0.00917 . . 46 S . 16426 1 17 . 1 1 22 22 GLN N N 15 0.5807 0.0153 . . 47 Q . 16426 1 18 . 1 1 23 23 ALA N N 15 0.5786 0.00585 . . 48 A . 16426 1 19 . 1 1 24 24 LEU N N 15 0.5821 0.00602 . . 49 L . 16426 1 20 . 1 1 25 25 LYS N N 15 0.5683 0.00496 . . 50 K . 16426 1 21 . 1 1 26 26 ALA N N 15 0.5565 0.00921 . . 51 A . 16426 1 22 . 1 1 27 27 THR N N 15 0.5768 0.00633 . . 52 T . 16426 1 23 . 1 1 28 28 PHE N N 15 0.5667 0.0103 . . 53 F . 16426 1 24 . 1 1 29 29 SER N N 15 0.5387 0.00865 . . 54 S . 16426 1 25 . 1 1 30 30 GLY N N 15 0.5265 0.00914 . . 55 G . 16426 1 26 . 1 1 31 31 PHE N N 15 0.5508 0.00506 . . 56 F . 16426 1 27 . 1 1 32 32 THR N N 15 0.5758 0.0044 . . 57 T . 16426 1 28 . 1 1 33 33 LYS N N 15 0.5876 0.00159 . . 58 K . 16426 1 29 . 1 1 34 34 GLU N N 15 0.5683 0.00435 . . 59 E . 16426 1 30 . 1 1 35 35 GLN N N 15 0.5685 0.00201 . . 60 Q . 16426 1 31 . 1 1 36 36 GLN N N 15 0.587 0.00292 . . 61 Q . 16426 1 32 . 1 1 38 38 LEU N N 15 0.5675 0.00382 . . 63 L . 16426 1 33 . 1 1 39 39 GLY N N 15 0.5648 0.00198 . . 64 G . 16426 1 34 . 1 1 40 40 ILE N N 15 0.5863 0.00282 . . 65 I . 16426 1 35 . 1 1 42 42 LYS N N 15 0.5513 0.00456 . . 67 K . 16426 1 36 . 1 1 45 45 ARG N N 15 0.5609 0.00273 . . 70 R . 16426 1 37 . 1 1 46 46 GLN N N 15 0.5574 0.00243 . . 71 Q . 16426 1 38 . 1 1 47 47 TRP N N 15 0.5466 0.00119 . . 72 W . 16426 1 39 . 1 1 48 48 THR N N 15 0.554 0.00223 . . 73 T . 16426 1 40 . 1 1 49 49 GLU N N 15 0.5772 0.00452 . . 74 E . 16426 1 41 . 1 1 50 50 THR N N 15 0.5214 0.00349 . . 75 T . 16426 1 42 . 1 1 51 51 HIS N N 15 0.5373 0.00282 . . 76 H . 16426 1 43 . 1 1 52 52 VAL N N 15 0.5438 0.00186 . . 77 V . 16426 1 44 . 1 1 53 53 ARG N N 15 0.5524 0.00277 . . 78 R . 16426 1 45 . 1 1 54 54 ASP N N 15 0.5399 0.00258 . . 79 D . 16426 1 46 . 1 1 55 55 TRP N N 15 0.5476 0.00285 . . 80 W . 16426 1 47 . 1 1 56 56 VAL N N 15 0.5247 0.00105 . . 81 V . 16426 1 48 . 1 1 57 57 MET N N 15 0.5482 0.00164 . . 82 M . 16426 1 49 . 1 1 58 58 TRP N N 15 0.551 0.00302 . . 83 W . 16426 1 50 . 1 1 59 59 ALA N N 15 0.5308 0.00162 . . 84 A . 16426 1 51 . 1 1 60 60 VAL N N 15 0.5397 0.00189 . . 85 V . 16426 1 52 . 1 1 61 61 ASN N N 15 0.5872 0.00453 . . 86 N . 16426 1 53 . 1 1 62 62 GLU N N 15 0.5325 0.00432 . . 87 E . 16426 1 54 . 1 1 63 63 PHE N N 15 0.5854 0.00601 . . 88 F . 16426 1 55 . 1 1 64 64 SER N N 15 0.5618 0.00308 . . 89 S . 16426 1 56 . 1 1 65 65 LEU N N 15 0.5597 0.00308 . . 90 L . 16426 1 57 . 1 1 66 66 LYS N N 15 0.6253 0.00163 . . 91 K . 16426 1 58 . 1 1 67 67 GLY N N 15 0.5477 0.00996 . . 92 G . 16426 1 59 . 1 1 68 68 VAL N N 15 0.5634 0.00172 . . 93 V . 16426 1 60 . 1 1 69 69 ASP N N 15 0.567 0.00285 . . 94 D . 16426 1 61 . 1 1 70 70 PHE N N 15 0.55 0.00202 . . 95 F . 16426 1 62 . 1 1 71 71 GLN N N 15 0.5459 0.00338 . . 96 Q . 16426 1 63 . 1 1 72 72 LYS N N 15 0.5389 0.00246 . . 97 K . 16426 1 64 . 1 1 73 73 PHE N N 15 0.5572 0.00388 . . 98 F . 16426 1 65 . 1 1 74 74 CYS N N 15 0.618 0.00146 . . 99 C . 16426 1 66 . 1 1 75 75 MET N N 15 0.5905 0.00361 . . 100 M . 16426 1 67 . 1 1 76 76 SER N N 15 0.5592 0.00279 . . 101 S . 16426 1 68 . 1 1 77 77 GLY N N 15 0.5287 0.00206 . . 102 G . 16426 1 69 . 1 1 78 78 ALA N N 15 0.5256 0.00276 . . 103 A . 16426 1 70 . 1 1 79 79 ALA N N 15 0.529 0.00226 . . 104 A . 16426 1 71 . 1 1 80 80 LEU N N 15 0.5485 0.00481 . . 105 L . 16426 1 72 . 1 1 81 81 CYS N N 15 0.5476 0.00136 . . 106 C . 16426 1 73 . 1 1 82 82 ALA N N 15 0.55 0.00281 . . 107 A . 16426 1 74 . 1 1 83 83 LEU N N 15 0.5404 0.00086 . . 108 L . 16426 1 75 . 1 1 84 84 GLY N N 15 0.5918 0.0067 . . 109 G . 16426 1 76 . 1 1 85 85 LYS N N 15 0.5544 0.00131 . . 110 K . 16426 1 77 . 1 1 86 86 GLU N N 15 0.5399 0.0046 . . 111 E . 16426 1 78 . 1 1 87 87 CYS N N 15 0.5618 0.00089 . . 112 C . 16426 1 79 . 1 1 88 88 PHE N N 15 0.557 0.00232 . . 113 F . 16426 1 80 . 1 1 89 89 LEU N N 15 0.5223 0.00411 . . 114 L . 16426 1 81 . 1 1 90 90 GLU N N 15 0.568 0.00359 . . 115 E . 16426 1 82 . 1 1 91 91 LEU N N 15 0.5544 0.00254 . . 116 L . 16426 1 83 . 1 1 92 92 ALA N N 15 0.568 0.00311 . . 117 A . 16426 1 84 . 1 1 94 94 ASP N N 15 0.5529 0.00382 . . 119 D . 16426 1 85 . 1 1 95 95 PHE N N 15 0.571 0.00299 . . 120 F . 16426 1 86 . 1 1 96 96 VAL N N 15 0.6134 0.0053 . . 121 V . 16426 1 87 . 1 1 97 97 GLY N N 15 0.5607 0.00229 . . 122 G . 16426 1 88 . 1 1 98 98 ASP N N 15 0.5805 0.00522 . . 123 D . 16426 1 89 . 1 1 99 99 ILE N N 15 0.5773 0.00171 . . 124 I . 16426 1 90 . 1 1 100 100 LEU N N 15 0.5487 0.00514 . . 125 L . 16426 1 91 . 1 1 101 101 TRP N N 15 0.5289 0.00118 . . 126 W . 16426 1 92 . 1 1 102 102 GLU N N 15 0.5592 0.00296 . . 127 E . 16426 1 93 . 1 1 103 103 HIS N N 15 0.548 0.00125 . . 128 H . 16426 1 94 . 1 1 104 104 LEU N N 15 0.5356 0.00277 . . 129 L . 16426 1 95 . 1 1 105 105 GLU N N 15 0.5477 0.00296 . . 130 E . 16426 1 96 . 1 1 106 106 ILE N N 15 0.5466 0.00176 . . 131 I . 16426 1 97 . 1 1 107 107 LEU N N 15 0.5579 0.00291 . . 132 L . 16426 1 98 . 1 1 108 108 GLN N N 15 0.5622 0.00263 . . 133 Q . 16426 1 99 . 1 1 109 109 LYS N N 15 0.5621 0.00147 . . 134 K . 16426 1 100 . 1 1 110 110 GLU N N 15 0.5886 0.00265 . . 135 E . 16426 1 101 . 1 1 111 111 ASP N N 15 0.5945 0.00288 . . 136 D . 16426 1 102 . 1 1 112 112 VAL N N 15 0.7084 0.00241 . . 137 V . 16426 1 103 . 1 1 113 113 LYS N N 15 0.8281 0.00259 . . 138 K . 16426 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 16426 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type Nz _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 11 T1_T2_HNNOE . . . 16426 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 4 4 MET N N 15 0.2285 0.00606 . . . . 29 M . 16426 1 2 . 1 1 5 5 GLU N N 15 0.2584 0.00379 . . . . 30 E . 16426 1 3 . 1 1 6 6 CYS N N 15 0.2423 0.00191 . . . . 31 C . 16426 1 4 . 1 1 7 7 ALA N N 15 0.2806 0.00478 . . . . 32 A . 16426 1 5 . 1 1 8 8 ASP N N 15 0.2824 0.00811 . . . . 33 D . 16426 1 6 . 1 1 9 9 VAL N N 15 0.235 0.00322 . . . . 34 V . 16426 1 7 . 1 1 11 11 LEU N N 15 0.4255 0.0094 . . . . 36 L . 16426 1 8 . 1 1 12 12 LEU N N 15 0.3331 0.00566 . . . . 37 L . 16426 1 9 . 1 1 13 13 TPO N N 15 0.2569 0.000781 . . . . 38 T . 16426 1 10 . 1 1 15 15 SER N N 15 0.1962 0.00177 . . . . 40 S . 16426 1 11 . 1 1 16 16 SEP N N 15 0.1456 0.00116 . . . . 41 S . 16426 1 12 . 1 1 17 17 LYS N N 15 0.1554 0.000754 . . . . 42 K . 16426 1 13 . 1 1 18 18 GLU N N 15 0.173 0.000889 . . . . 43 E . 16426 1 14 . 1 1 19 19 MET N N 15 0.1601 0.00173 . . . . 44 M . 16426 1 15 . 1 1 20 20 MET N N 15 0.1481 0.00116 . . . . 45 M . 16426 1 16 . 1 1 21 21 SER N N 15 0.1302 0.0019 . . . . 46 S . 16426 1 17 . 1 1 22 22 GLN N N 15 0.122 0.000863 . . . . 47 Q . 16426 1 18 . 1 1 23 23 ALA N N 15 0.1338 0.00123 . . . . 48 A . 16426 1 19 . 1 1 24 24 LEU N N 15 0.1299 0.000902 . . . . 49 L . 16426 1 20 . 1 1 25 25 LYS N N 15 0.1189 0.000998 . . . . 50 K . 16426 1 21 . 1 1 26 26 ALA N N 15 0.1138 0.000998 . . . . 51 A . 16426 1 22 . 1 1 27 27 THR N N 15 0.1063 0.000721 . . . . 52 T . 16426 1 23 . 1 1 28 28 PHE N N 15 0.09848 0.000737 . . . . 53 F . 16426 1 24 . 1 1 29 29 SER N N 15 0.08716 0.000663 . . . . 54 S . 16426 1 25 . 1 1 30 30 GLY N N 15 0.1009 0.0019 . . . . 55 G . 16426 1 26 . 1 1 31 31 PHE N N 15 0.1012 0.00115 . . . . 56 F . 16426 1 27 . 1 1 32 32 THR N N 15 0.1045 0.000352 . . . . 57 T . 16426 1 28 . 1 1 33 33 LYS N N 15 0.1115 0.000601 . . . . 58 K . 16426 1 29 . 1 1 34 34 GLU N N 15 0.1073 0.00043 . . . . 59 E . 16426 1 30 . 1 1 35 35 GLN N N 15 0.1116 0.000544 . . . . 60 Q . 16426 1 31 . 1 1 36 36 GLN N N 15 0.1154 0.000564 . . . . 61 Q . 16426 1 32 . 1 1 38 38 LEU N N 15 0.114 0.000851 . . . . 63 L . 16426 1 33 . 1 1 39 39 GLY N N 15 0.1124 0.000664 . . . . 64 G . 16426 1 34 . 1 1 40 40 ILE N N 15 0.1087 0.000974 . . . . 65 I . 16426 1 35 . 1 1 42 42 LYS N N 15 0.1164 0.00142 . . . . 67 K . 16426 1 36 . 1 1 45 45 ARG N N 15 0.1104 0.000943 . . . . 70 R . 16426 1 37 . 1 1 46 46 GLN N N 15 0.1122 0.000975 . . . . 71 Q . 16426 1 38 . 1 1 47 47 TRP N N 15 0.1076 0.000452 . . . . 72 W . 16426 1 39 . 1 1 48 48 THR N N 15 0.1112 0.000949 . . . . 73 T . 16426 1 40 . 1 1 49 49 GLU N N 15 0.1096 0.00226 . . . . 74 E . 16426 1 41 . 1 1 50 50 THR N N 15 0.101 0.00028 . . . . 75 T . 16426 1 42 . 1 1 51 51 HIS N N 15 0.1088 0.000441 . . . . 76 H . 16426 1 43 . 1 1 52 52 VAL N N 15 0.1057 0.000917 . . . . 77 V . 16426 1 44 . 1 1 53 53 ARG N N 15 0.1107 0.000602 . . . . 78 R . 16426 1 45 . 1 1 54 54 ASP N N 15 0.104 0.000375 . . . . 79 D . 16426 1 46 . 1 1 55 55 TRP N N 15 0.1054 0.00065 . . . . 80 W . 16426 1 47 . 1 1 56 56 VAL N N 15 0.1029 0.00062 . . . . 81 V . 16426 1 48 . 1 1 57 57 MET N N 15 0.1107 0.00124 . . . . 82 M . 16426 1 49 . 1 1 58 58 TRP N N 15 0.1144 0.000767 . . . . 83 W . 16426 1 50 . 1 1 59 59 ALA N N 15 0.1049 0.000878 . . . . 84 A . 16426 1 51 . 1 1 60 60 VAL N N 15 0.1099 0.000908 . . . . 85 V . 16426 1 52 . 1 1 61 61 ASN N N 15 0.1029 0.000733 . . . . 86 N . 16426 1 53 . 1 1 62 62 GLU N N 15 0.1162 0.000278 . . . . 87 E . 16426 1 54 . 1 1 63 63 PHE N N 15 0.1193 0.000464 . . . . 88 F . 16426 1 55 . 1 1 64 64 SER N N 15 0.1185 0.000579 . . . . 89 S . 16426 1 56 . 1 1 65 65 LEU N N 15 0.107 0.000928 . . . . 90 L . 16426 1 57 . 1 1 66 66 LYS N N 15 0.1235 0.00105 . . . . 91 K . 16426 1 58 . 1 1 67 67 GLY N N 15 0.1026 0.000239 . . . . 92 G . 16426 1 59 . 1 1 68 68 VAL N N 15 0.1147 0.00032 . . . . 93 V . 16426 1 60 . 1 1 69 69 ASP N N 15 0.1245 0.00209 . . . . 94 D . 16426 1 61 . 1 1 70 70 PHE N N 15 0.1182 0.00077 . . . . 95 F . 16426 1 62 . 1 1 71 71 GLN N N 15 0.1163 0.000415 . . . . 96 Q . 16426 1 63 . 1 1 72 72 LYS N N 15 0.1165 0.000391 . . . . 97 K . 16426 1 64 . 1 1 73 73 PHE N N 15 0.1253 0.000488 . . . . 98 F . 16426 1 65 . 1 1 74 74 CYS N N 15 0.1373 0.00202 . . . . 99 C . 16426 1 66 . 1 1 75 75 MET N N 15 0.1352 0.00138 . . . . 100 M . 16426 1 67 . 1 1 76 76 SER N N 15 0.1201 0.000777 . . . . 101 S . 16426 1 68 . 1 1 77 77 GLY N N 15 0.09408 0.000874 . . . . 102 G . 16426 1 69 . 1 1 78 78 ALA N N 15 0.1112 0.000405 . . . . 103 A . 16426 1 70 . 1 1 79 79 ALA N N 15 0.1132 0.000605 . . . . 104 A . 16426 1 71 . 1 1 80 80 LEU N N 15 0.1165 0.000743 . . . . 105 L . 16426 1 72 . 1 1 81 81 CYS N N 15 0.1126 0.00134 . . . . 106 C . 16426 1 73 . 1 1 82 82 ALA N N 15 0.1163 0.000456 . . . . 107 A . 16426 1 74 . 1 1 83 83 LEU N N 15 0.1155 0.000583 . . . . 108 L . 16426 1 75 . 1 1 84 84 GLY N N 15 0.09849 0.000908 . . . . 109 G . 16426 1 76 . 1 1 85 85 LYS N N 15 0.1159 0.000329 . . . . 110 K . 16426 1 77 . 1 1 86 86 GLU N N 15 0.1277 0.000625 . . . . 111 E . 16426 1 78 . 1 1 87 87 CYS N N 15 0.1231 0.000717 . . . . 112 C . 16426 1 79 . 1 1 88 88 PHE N N 15 0.1092 0.000355 . . . . 113 F . 16426 1 80 . 1 1 89 89 LEU N N 15 0.1218 0.000463 . . . . 114 L . 16426 1 81 . 1 1 90 90 GLU N N 15 0.1323 0.000306 . . . . 115 E . 16426 1 82 . 1 1 91 91 LEU N N 15 0.1132 0.000268 . . . . 116 L . 16426 1 83 . 1 1 92 92 ALA N N 15 0.1232 0.000734 . . . . 117 A . 16426 1 84 . 1 1 94 94 ASP N N 15 0.1174 0.000753 . . . . 119 D . 16426 1 85 . 1 1 95 95 PHE N N 15 0.1314 0.000822 . . . . 120 F . 16426 1 86 . 1 1 96 96 VAL N N 15 0.1253 0.00131 . . . . 121 V . 16426 1 87 . 1 1 97 97 GLY N N 15 0.1067 0.000784 . . . . 122 G . 16426 1 88 . 1 1 98 98 ASP N N 15 0.1133 0.00114 . . . . 123 D . 16426 1 89 . 1 1 99 99 ILE N N 15 0.1142 0.00114 . . . . 124 I . 16426 1 90 . 1 1 100 100 LEU N N 15 0.1042 0.000993 . . . . 125 L . 16426 1 91 . 1 1 101 101 TRP N N 15 0.1047 0.000692 . . . . 126 W . 16426 1 92 . 1 1 102 102 GLU N N 15 0.1073 0.00053 . . . . 127 E . 16426 1 93 . 1 1 103 103 HIS N N 15 0.101 0.000737 . . . . 128 H . 16426 1 94 . 1 1 104 104 LEU N N 15 0.1042 0.000643 . . . . 129 L . 16426 1 95 . 1 1 105 105 GLU N N 15 0.1135 0.000812 . . . . 130 E . 16426 1 96 . 1 1 106 106 ILE N N 15 0.1076 0.000319 . . . . 131 I . 16426 1 97 . 1 1 107 107 LEU N N 15 0.1375 0.00507 . . . . 132 L . 16426 1 98 . 1 1 108 108 GLN N N 15 0.1221 0.0012 . . . . 133 Q . 16426 1 99 . 1 1 109 109 LYS N N 15 0.1162 0.000263 . . . . 134 K . 16426 1 100 . 1 1 110 110 GLU N N 15 0.1662 0.000631 . . . . 135 E . 16426 1 101 . 1 1 111 111 ASP N N 15 0.1963 0.00134 . . . . 136 D . 16426 1 102 . 1 1 112 112 VAL N N 15 0.3509 0.00445 . . . . 137 V . 16426 1 103 . 1 1 113 113 LYS N N 15 0.3168 0.00508 . . . . 138 K . 16426 1 stop_ save_